# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14e786f9-82c1-4720-ac3d-ffda8634ed6a/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 Sr2SnS4 / Ama2 (40) / materials id 30294](https://mdr.nims.go.jp/datasets/25a3908a-20ea-4a2e-acb3-f54e817dfc3e) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.940445400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.119017080000000, 3.603266400000000 ] # b - [ 0.000000000000000, -5.119017080000000, 3.603266400000000 ] # c points: - symbol: S # 1 coordinates: [ 0.553424360000000, 0.898237530000000, 0.351727850000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.446575640000000, 0.351727850000000, 0.898237530000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.946575640000000, 0.898237530000000, 0.351727850000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.053424360000000, 0.351727850000000, 0.898237530000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.750000000000000, 0.498021330000000, 0.619051390000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.250000000000000, 0.619051390000000, 0.498021330000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.250000000000000, 0.910313750000000, 0.045898450000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.045898450000000, 0.910313750000000 ] mass: 32.065000 - symbol: Sr # 9 coordinates: [ 0.500000000000000, 0.791836440000000, 0.791836440000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.791836440000000, 0.791836440000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.750000000000000, 0.523143160000000, 0.140417480000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.250000000000000, 0.140417480000000, 0.523143160000000 ] mass: 87.620000 - symbol: Sn # 13 coordinates: [ 0.750000000000000, 0.096345590000000, 0.541945210000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.250000000000000, 0.541945210000000, 0.096345590000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.100599113999459, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.097675001310994, 0.138762984607522 ] # b* - [ 0.000000000000000, -0.097675001310994, 0.138762984607522 ] # c*unit_cell: lattice: - [ 9.940445400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.238034160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.206532800000000 ] # c points: - symbol: S # 1 coordinates: [ 0.553424360000000, 0.273254840000000, 0.624982690000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.446575640000000, 0.726745160000000, 0.624982690000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.946575640000000, 0.273254840000000, 0.624982690000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.053424360000000, 0.726745160000000, 0.624982690000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.750000000000000, 0.939484970000000, 0.558536360000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.250000000000000, 0.060515030000000, 0.558536360000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.250000000000000, 0.432207650000000, 0.478106100000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.567792350000000, 0.478106100000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.553424360000000, 0.773254840000000, 0.124982690000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.446575640000000, 0.226745160000000, 0.124982690000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.946575640000000, 0.773254840000000, 0.124982690000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.053424360000000, 0.226745160000000, 0.124982690000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.750000000000000, 0.439484970000000, 0.058536360000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.250000000000000, 0.560515030000000, 0.058536360000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.250000000000000, 0.932207650000000, 0.978106100000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.750000000000000, 0.067792350000000, 0.978106100000000 ] mass: 32.065000 reduced_to: 8 - symbol: Sr # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.791836440000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791836440000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.750000000000000, 0.191362840000000, 0.331780320000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.250000000000000, 0.808637160000000, 0.331780320000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.291836440000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.291836440000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 23 coordinates: [ 0.750000000000000, 0.691362840000000, 0.831780320000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 24 coordinates: [ 0.250000000000000, 0.308637160000000, 0.831780320000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sn # 25 coordinates: [ 0.750000000000000, 0.777200190000000, 0.319145400000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.250000000000000, 0.222799810000000, 0.319145400000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.750000000000000, 0.277200190000000, 0.819145400000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.250000000000000, 0.722799810000000, 0.819145400000000 ] mass: 118.710000 reduced_to: 26supercell: lattice: - [ 19.880890800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.238034160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.413065599999999 ] # c points: - symbol: S # 1 coordinates: [ 0.276712180000000, 0.273254840000000, 0.312491345000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.776712180000000, 0.273254840000000, 0.312491345000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.276712180000000, 0.273254840000000, 0.812491345000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.776712180000000, 0.273254840000000, 0.812491345000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.223287820000000, 0.726745160000000, 0.312491345000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.723287820000000, 0.726745160000000, 0.312491345000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.223287820000000, 0.726745160000000, 0.812491345000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.723287820000000, 0.726745160000000, 0.812491345000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.473287820000000, 0.273254840000000, 0.312491345000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.973287820000000, 0.273254840000000, 0.312491345000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.473287820000000, 0.273254840000000, 0.812491345000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.973287820000000, 0.273254840000000, 0.812491345000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.026712180000000, 0.726745160000000, 0.312491345000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.526712180000000, 0.726745160000000, 0.312491345000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.026712180000000, 0.726745160000000, 0.812491345000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.526712180000000, 0.726745160000000, 0.812491345000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.375000000000000, 0.939484970000000, 0.279268180000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.875000000000000, 0.939484970000000, 0.279268180000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.375000000000000, 0.939484970000000, 0.779268180000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.875000000000000, 0.939484970000000, 0.779268180000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.125000000000000, 0.060515030000000, 0.279268180000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.625000000000000, 0.060515030000000, 0.279268180000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.125000000000000, 0.060515030000000, 0.779268180000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.625000000000000, 0.060515030000000, 0.779268180000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.125000000000000, 0.432207650000000, 0.239053050000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.625000000000000, 0.432207650000000, 0.239053050000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.125000000000000, 0.432207650000000, 0.739053050000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.625000000000000, 0.432207650000000, 0.739053050000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.375000000000000, 0.567792350000000, 0.239053050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.875000000000000, 0.567792350000000, 0.239053050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.375000000000000, 0.567792350000000, 0.739053050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.875000000000000, 0.567792350000000, 0.739053050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.276712180000000, 0.773254840000000, 0.062491345000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 34 coordinates: [ 0.776712180000000, 0.773254840000000, 0.062491345000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 35 coordinates: [ 0.276712180000000, 0.773254840000000, 0.562491345000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 36 coordinates: [ 0.776712180000000, 0.773254840000000, 0.562491345000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 37 coordinates: [ 0.223287820000000, 0.226745160000000, 0.062491345000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 38 coordinates: [ 0.723287820000000, 0.226745160000000, 0.062491345000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 39 coordinates: [ 0.223287820000000, 0.226745160000000, 0.562491345000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 40 coordinates: [ 0.723287820000000, 0.226745160000000, 0.562491345000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 41 coordinates: [ 0.473287820000000, 0.773254840000000, 0.062491345000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 42 coordinates: [ 0.973287820000000, 0.773254840000000, 0.062491345000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 43 coordinates: [ 0.473287820000000, 0.773254840000000, 0.562491345000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 44 coordinates: [ 0.973287820000000, 0.773254840000000, 0.562491345000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 45 coordinates: [ 0.026712180000000, 0.226745160000000, 0.062491345000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 46 coordinates: [ 0.526712180000000, 0.226745160000000, 0.062491345000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 47 coordinates: [ 0.026712180000000, 0.226745160000000, 0.562491345000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 48 coordinates: [ 0.526712180000000, 0.226745160000000, 0.562491345000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 49 coordinates: [ 0.375000000000000, 0.439484970000000, 0.029268180000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 50 coordinates: [ 0.875000000000000, 0.439484970000000, 0.029268180000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 51 coordinates: [ 0.375000000000000, 0.439484970000000, 0.529268180000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 52 coordinates: [ 0.875000000000000, 0.439484970000000, 0.529268180000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 53 coordinates: [ 0.125000000000000, 0.560515030000000, 0.029268180000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 54 coordinates: [ 0.625000000000000, 0.560515030000000, 0.029268180000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 55 coordinates: [ 0.125000000000000, 0.560515030000000, 0.529268180000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 56 coordinates: [ 0.625000000000000, 0.560515030000000, 0.529268180000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 57 coordinates: [ 0.125000000000000, 0.932207650000000, 0.489053050000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 58 coordinates: [ 0.625000000000000, 0.932207650000000, 0.489053050000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 59 coordinates: [ 0.125000000000000, 0.932207650000000, 0.989053050000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 60 coordinates: [ 0.625000000000000, 0.932207650000000, 0.989053050000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 61 coordinates: [ 0.375000000000000, 0.067792350000000, 0.489053050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 62 coordinates: [ 0.875000000000000, 0.067792350000000, 0.489053050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 63 coordinates: [ 0.375000000000000, 0.067792350000000, 0.989053050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 64 coordinates: [ 0.875000000000000, 0.067792350000000, 0.989053050000000 ] mass: 32.065000 reduced_to: 29 - symbol: Sr # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.395918220000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.395918220000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.250000000000000, 0.000000000000000, 0.895918220000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.895918220000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.395918220000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.395918220000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895918220000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.895918220000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.375000000000000, 0.191362840000000, 0.165890160000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.875000000000000, 0.191362840000000, 0.165890160000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.375000000000000, 0.191362840000000, 0.665890160000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.875000000000000, 0.191362840000000, 0.665890160000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.125000000000000, 0.808637160000000, 0.165890160000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 78 coordinates: [ 0.625000000000000, 0.808637160000000, 0.165890160000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 79 coordinates: [ 0.125000000000000, 0.808637160000000, 0.665890160000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 80 coordinates: [ 0.625000000000000, 0.808637160000000, 0.665890160000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 81 coordinates: [ 0.250000000000000, 0.500000000000000, 0.145918220000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 82 coordinates: [ 0.750000000000000, 0.500000000000000, 0.145918220000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.645918220000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.645918220000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.145918220000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.145918220000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.645918220000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.645918220000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 89 coordinates: [ 0.375000000000000, 0.691362840000000, 0.415890160000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 90 coordinates: [ 0.875000000000000, 0.691362840000000, 0.415890160000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 91 coordinates: [ 0.375000000000000, 0.691362840000000, 0.915890160000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 92 coordinates: [ 0.875000000000000, 0.691362840000000, 0.915890160000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 93 coordinates: [ 0.125000000000000, 0.308637160000000, 0.415890160000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 94 coordinates: [ 0.625000000000000, 0.308637160000000, 0.415890160000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 95 coordinates: [ 0.125000000000000, 0.308637160000000, 0.915890160000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 96 coordinates: [ 0.625000000000000, 0.308637160000000, 0.915890160000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sn # 97 coordinates: [ 0.375000000000000, 0.777200190000000, 0.159572700000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.875000000000000, 0.777200190000000, 0.159572700000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.375000000000000, 0.777200190000000, 0.659572700000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.875000000000000, 0.777200190000000, 0.659572700000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.125000000000000, 0.222799810000000, 0.159572700000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 102 coordinates: [ 0.625000000000000, 0.222799810000000, 0.159572700000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 103 coordinates: [ 0.125000000000000, 0.222799810000000, 0.659572700000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 104 coordinates: [ 0.625000000000000, 0.222799810000000, 0.659572700000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 105 coordinates: [ 0.375000000000000, 0.277200190000000, 0.409572700000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 106 coordinates: [ 0.875000000000000, 0.277200190000000, 0.409572700000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 107 coordinates: [ 0.375000000000000, 0.277200190000000, 0.909572700000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 108 coordinates: [ 0.875000000000000, 0.277200190000000, 0.909572700000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 109 coordinates: [ 0.125000000000000, 0.722799810000000, 0.409572700000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 110 coordinates: [ 0.625000000000000, 0.722799810000000, 0.409572700000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 111 coordinates: [ 0.125000000000000, 0.722799810000000, 0.909572700000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 112 coordinates: [ 0.625000000000000, 0.722799810000000, 0.909572700000000 ] mass: 118.710000 reduced_to: 101born_effective_charge:- # 1 (S) - [ -2.199138400000000, -0.074356970000000, -0.106009870000000 ] - [ -0.011739780000000, -1.633771160000000, 0.251631820000000 ] - [ -0.043943120000000, 0.146322030000000, -2.128986520000000 ]- # 2 (S) - [ -2.199138400000000, -0.074356970000000, 0.106009870000000 ] - [ -0.011739780000000, -1.633771160000000, -0.251631820000000 ] - [ 0.043943120000000, -0.146322030000000, -2.128986520000000 ]- # 3 (S) - [ -2.199138400000000, 0.074356970000000, 0.106009870000000 ] - [ 0.011739780000000, -1.633771160000000, 0.251631820000000 ] - [ 0.043943120000000, 0.146322030000000, -2.128986520000000 ]- # 4 (S) - [ -2.199138400000000, 0.074356970000000, -0.106009870000000 ] - [ 0.011739780000000, -1.633771160000000, -0.251631820000000 ] - [ -0.043943120000000, -0.146322030000000, -2.128986520000000 ]- # 5 (S) - [ -1.720100760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.226493840000000, -0.110717460000000 ] - [ 0.000000000000000, -0.089141340000000, -1.807133600000000 ]- # 6 (S) - [ -1.720100760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.226493840000000, 0.110717460000000 ] - [ 0.000000000000000, 0.089141340000000, -1.807133600000000 ]- # 7 (S) - [ -1.914833080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.237104960000000, 0.165526170000000 ] - [ 0.000000000000000, 0.162925940000000, -2.387374640000000 ]- # 8 (S) - [ -1.914833080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.237104960000000, -0.165526170000000 ] - [ 0.000000000000000, -0.162925940000000, -2.387374640000000 ]- # 9 (Sr) - [ 2.770708960000000, 0.330126630000000, -0.000000000000000 ] - [ 0.117180360000000, 2.557151000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.211571070000000 ]- # 10 (Sr) - [ 2.770708960000000, -0.330126630000000, 0.000000000000000 ] - [ -0.117180360000000, 2.557151000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.211571070000000 ]- # 11 (Sr) - [ 2.284014520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.261764240000000, -0.244817140000000 ] - [ 0.000000000000000, 0.121912130000000, 3.114853380000000 ]- # 12 (Sr) - [ 2.284014520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.261764240000000, 0.244817140000000 ] - [ 0.000000000000000, -0.121912130000000, 3.114853380000000 ]- # 13 (Sn) - [ 2.978487160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.912225880000000, -0.005696740000000 ] - [ 0.000000000000000, 0.227026430000000, 3.126056830000000 ]- # 14 (Sn) - [ 2.978487160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.912225880000000, 0.005696740000000 ] - [ 0.000000000000000, -0.227026430000000, 3.126056830000000 ]dielectric_constant: - [ 5.511900890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.332021150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.795453030000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0877001100000000, 0.0015030200000000, -0.0346791000000000 ] - [ 0.0032563300000000, 0.0007154300000000, 0.0015107800000000 ] - [ 0.0013786400000000, 0.0006621000000000, 0.0015152700000000 ] - [ 0.0029670800000000, 0.0007221400000000, 0.0014727300000000 ] - [ -0.0029268000000000, -0.0007026000000000, 0.0015498000000000 ] - [ -0.0019881000000000, -0.0006985200000000, 0.0014952200000000 ] - [ -0.0030368700000000, -0.0007436000000000, 0.0015650700000000 ] - [ -0.0021054100000000, -0.0006734800000000, 0.0014151000000000 ] - [ 0.0045883700000000, 0.0001161100000000, 0.0032510800000000 ] - [ -0.0014881800000000, 0.0007052100000000, 0.0014089700000000 ] - [ -0.0027339500000000, 0.0007311300000000, 0.0014861400000000 ] - [ -0.0020284700000000, 0.0006909900000000, 0.0014744000000000 ] - [ 0.0027458300000000, -0.0005786200000000, 0.0013203500000000 ] - [ 0.0027427000000000, -0.0007261400000000, 0.0014716700000000 ] - [ 0.0026173300000000, -0.0007457200000000, 0.0015535600000000 ] - [ 0.0026159900000000, -0.0006866500000000, 0.0014386500000000 ] - [ -0.0007284500000000, 0.0019069800000000, 0.0008377800000000 ] - [ 0.0004608800000000, 0.0030820200000000, 0.0010994500000000 ] - [ -0.0003846900000000, 0.0029443200000000, 0.0012149600000000 ] - [ 0.0003158000000000, 0.0030545500000000, 0.0010595400000000 ] - [ 0.0035598700000000, -0.0004005600000000, 0.0025992200000000 ] - [ 0.0010091600000000, -0.0035410500000000, 0.0007337700000000 ] - [ 0.0001461500000000, -0.0027442600000000, 0.0006217100000000 ] - [ 0.0002690600000000, -0.0030691300000000, 0.0012371300000000 ] - [ 0.0039083100000000, 0.0066011400000000, 0.0015485400000000 ] - [ 0.0011709400000000, 0.0085401900000000, -0.0016685700000000 ] - [ -0.0000182000000000, 0.0077659300000000, -0.0011956800000000 ] - [ 0.0003241900000000, 0.0081935500000000, -0.0009059800000000 ] - [ -0.0005723000000000, -0.0066326800000000, -0.0020886400000000 ] - [ 0.0004983200000000, -0.0082046200000000, -0.0010258900000000 ] - [ -0.0004731800000000, -0.0075912300000000, -0.0003209700000000 ] - [ 0.0003437900000000, -0.0081797900000000, -0.0010657900000000 ] - [ 0.0014914200000000, 0.0004583900000000, 0.0013254200000000 ] - [ 0.0029721500000000, 0.0007296300000000, 0.0014798400000000 ] - [ 0.0014909200000000, 0.0007297300000000, 0.0012918400000000 ] - [ 0.0029720700000000, 0.0007193200000000, 0.0014939300000000 ] - [ -0.0019487100000000, -0.0002937000000000, 0.0045362100000000 ] - [ -0.0019032400000000, -0.0007028800000000, 0.0012533800000000 ] - [ -0.0019493200000000, -0.0007028700000000, -0.0011383600000000 ] - [ -0.0019029300000000, -0.0007190200000000, 0.0016287800000000 ] - [ -0.0025935500000000, 0.0008122900000000, 0.0010629200000000 ] - [ -0.0020434400000000, 0.0006483100000000, 0.0015508600000000 ] - [ -0.0025922800000000, 0.0004689800000000, 0.0017353300000000 ] - [ -0.0020435400000000, 0.0007079900000000, 0.0013620300000000 ] - [ 0.0029713000000000, -0.0006850900000000, 0.0020093400000000 ] - [ 0.0031260100000000, -0.0006996000000000, 0.0008802300000000 ] - [ 0.0031269400000000, -0.0004806400000000, 0.0005794200000000 ] - [ 0.0029709500000000, -0.0006458600000000, 0.0019464200000000 ] - [ -0.0006913600000000, 0.0033011800000000, 0.0007789700000000 ] - [ 0.0004712500000000, 0.0030370400000000, 0.0011404700000000 ] - [ -0.0000421200000000, 0.0033976200000000, 0.0024004000000000 ] - [ 0.0004451900000000, 0.0030025200000000, 0.0010313100000000 ] - [ -0.0000592600000000, -0.0032580200000000, 0.0012876200000000 ] - [ 0.0002461300000000, -0.0029385200000000, 0.0009915500000000 ] - [ -0.0000291200000000, -0.0037363500000000, 0.0004960600000000 ] - [ 0.0003218400000000, -0.0028637700000000, 0.0012313200000000 ] - [ 0.0000361400000000, 0.0085261000000000, -0.0013100200000000 ] - [ 0.0003894500000000, 0.0080191000000000, -0.0008924800000000 ] - [ -0.0002105800000000, 0.0083605700000000, -0.0008442600000000 ] - [ 0.0002346000000000, 0.0080981200000000, -0.0011111900000000 ] - [ -0.0001890200000000, -0.0100487600000000, 0.0017775200000000 ] - [ 0.0005732800000000, -0.0081473500000000, -0.0010856300000000 ] - [ -0.0008155500000000, -0.0084675100000000, -0.0024480800000000 ] - [ 0.0004505500000000, -0.0081373500000000, -0.0009777000000000 ] - [ 0.0035046100000000, -0.0012493100000000, -0.0009819500000000 ] - [ -0.0008287400000000, -0.0000606200000000, -0.0020265600000000 ] - [ 0.0011213300000000, -0.0002976300000000, -0.0020946600000000 ] - [ -0.0005618200000000, -0.0000221000000000, -0.0018453900000000 ] - [ -0.0010338300000000, -0.0001661600000000, -0.0013929100000000 ] - [ -0.0006641100000000, 0.0015434900000000, -0.0023580900000000 ] - [ -0.0004303800000000, -0.0000897400000000, -0.0019839400000000 ] - [ -0.0000360500000000, 0.0000726800000000, -0.0016890200000000 ] - [ 0.0116882400000000, 0.0008487800000000, -0.0040785200000000 ] - [ -0.0007184800000000, 0.0037040400000000, 0.0011095100000000 ] - [ 0.0009711800000000, 0.0035617300000000, 0.0002648700000000 ] - [ -0.0006047400000000, 0.0037180400000000, 0.0012701500000000 ] - [ 0.0002406400000000, -0.0042716900000000, 0.0004425000000000 ] - [ -0.0003000900000000, -0.0035708200000000, 0.0014828600000000 ] - [ 0.0002504200000000, -0.0037912100000000, 0.0014035900000000 ] - [ -0.0003218000000000, -0.0037121500000000, 0.0011012400000000 ] - [ 0.0022769400000000, 0.0019859800000000, -0.0035175400000000 ] - [ -0.0008141600000000, -0.0001429600000000, -0.0017703200000000 ] - [ 0.0015760600000000, 0.0005152300000000, -0.0017120800000000 ] - [ -0.0006104300000000, -0.0000867500000000, -0.0019064600000000 ] - [ -0.0007901100000000, 0.0002717100000000, -0.0021633500000000 ] - [ -0.0001523400000000, -0.0008314400000000, -0.0009152500000000 ] - [ -0.0005143500000000, 0.0001697000000000, -0.0017429800000000 ] - [ -0.0005657000000000, -0.0001138400000000, -0.0023364100000000 ] - [ 0.0009473000000000, 0.0036665600000000, 0.0012924400000000 ] - [ -0.0005529000000000, 0.0037355000000000, 0.0012251900000000 ] - [ 0.0004286200000000, 0.0036962400000000, 0.0011840500000000 ] - [ -0.0003900800000000, 0.0037352000000000, 0.0011492300000000 ] - [ -0.0027093000000000, -0.0034946000000000, 0.0027095500000000 ] - [ -0.0018372800000000, -0.0038805700000000, 0.0002099600000000 ] - [ -0.0000327800000000, -0.0035062400000000, 0.0007320600000000 ] - [ -0.0002898000000000, -0.0037622000000000, 0.0014379200000000 ] - [ 0.0010580600000000, 0.0054472300000000, -0.0008691300000000 ] - [ -0.0006447200000000, 0.0055137200000000, -0.0023798900000000 ] - [ 0.0009281400000000, 0.0054766000000000, -0.0023827800000000 ] - [ -0.0006157900000000, 0.0055103200000000, -0.0022683900000000 ] - [ -0.0013412900000000, -0.0053467600000000, -0.0043118800000000 ] - [ -0.0011109000000000, -0.0053962900000000, -0.0014396700000000 ] - [ -0.0010486200000000, -0.0053876500000000, -0.0016814200000000 ] - [ -0.0008177000000000, -0.0055410600000000, -0.0026294500000000 ] - [ 0.0625585400000000, 0.0066299700000000, 0.0340550900000000 ] - [ -0.0010577400000000, 0.0055378900000000, -0.0021168900000000 ] - [ 0.0009695800000000, 0.0052680500000000, -0.0019151400000000 ] - [ -0.0006827500000000, 0.0055033800000000, -0.0023681700000000 ] - [ 0.0000447900000000, -0.0053982000000000, -0.0023763600000000 ] - [ -0.0005054800000000, -0.0055526600000000, -0.0023366700000000 ] - [ 0.0003698600000000, -0.0053706400000000, -0.0027410800000000 ] - [ -0.0003602300000000, -0.0055744900000000, -0.0021316000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0905753100000000, -0.0000328100000000, 0.0360363100000000 ] - [ 0.0017152500000000, 0.0006889600000000, 0.0014131400000000 ] - [ 0.0035930800000000, 0.0007428500000000, 0.0014094300000000 ] - [ 0.0020039600000000, 0.0006821600000000, 0.0014515300000000 ] - [ -0.0020389100000000, -0.0007015000000000, 0.0013756500000000 ] - [ -0.0029831500000000, -0.0007063700000000, 0.0014313300000000 ] - [ -0.0019336000000000, -0.0006611300000000, 0.0013623000000000 ] - [ -0.0028655400000000, -0.0007310500000000, 0.0015112100000000 ] - [ -0.0093973500000000, 0.0012807000000000, -0.0003304700000000 ] - [ -0.0034830200000000, 0.0006995500000000, 0.0015152200000000 ] - [ -0.0022381600000000, 0.0006743800000000, 0.0014420800000000 ] - [ -0.0029417900000000, 0.0007137000000000, 0.0014529500000000 ] - [ 0.0022272300000000, -0.0008277800000000, 0.0016031500000000 ] - [ 0.0022241400000000, -0.0006777700000000, 0.0014504900000000 ] - [ 0.0023545700000000, -0.0006589000000000, 0.0013716400000000 ] - [ 0.0023532100000000, -0.0007174900000000, 0.0014859900000000 ] - [ 0.0007166000000000, 0.0041656700000000, 0.0013323100000000 ] - [ -0.0004605200000000, 0.0029787100000000, 0.0010710600000000 ] - [ 0.0003837100000000, 0.0031154200000000, 0.0009567900000000 ] - [ -0.0003154300000000, 0.0030063900000000, 0.0011113500000000 ] - [ -0.0036011000000000, -0.0056980900000000, -0.0004434800000000 ] - [ -0.0010042500000000, -0.0025253700000000, 0.0014334300000000 ] - [ -0.0001444300000000, -0.0033183700000000, 0.0015498300000000 ] - [ -0.0002692400000000, -0.0029922600000000, 0.0009342900000000 ] - [ -0.0039446100000000, 0.0097341900000000, -0.0036296300000000 ] - [ -0.0011650800000000, 0.0077762500000000, -0.0003972800000000 ] - [ 0.0000191500000000, 0.0085467000000000, -0.0008642900000000 ] - [ -0.0003244600000000, 0.0081196000000000, -0.0011539400000000 ] - [ 0.0005680000000000, -0.0096792000000000, 0.0000270400000000 ] - [ -0.0004975600000000, -0.0081076700000000, -0.0010347900000000 ] - [ 0.0004732700000000, -0.0087205100000000, -0.0017372300000000 ] - [ -0.0003434200000000, -0.0081323400000000, -0.0009947300000000 ] - [ 0.0034783600000000, 0.0009444000000000, 0.0016010600000000 ] - [ 0.0019989600000000, 0.0006748700000000, 0.0014439800000000 ] - [ 0.0034778400000000, 0.0006745500000000, 0.0016303000000000 ] - [ 0.0019989900000000, 0.0006850300000000, 0.0014303900000000 ] - [ -0.0030082400000000, -0.0011107000000000, -0.0016193300000000 ] - [ -0.0030672400000000, -0.0007019800000000, 0.0016713900000000 ] - [ -0.0030089900000000, -0.0007028800000000, 0.0040630400000000 ] - [ -0.0030668800000000, -0.0006859700000000, 0.0012991900000000 ] - [ -0.0023804900000000, 0.0005926200000000, 0.0018665000000000 ] - [ -0.0029261400000000, 0.0007562300000000, 0.0013750200000000 ] - [ -0.0023791600000000, 0.0009354800000000, 0.0011906400000000 ] - [ -0.0029264600000000, 0.0006968800000000, 0.0015642800000000 ] - [ 0.0020007600000000, -0.0007180400000000, 0.0009136600000000 ] - [ 0.0018397600000000, -0.0007056600000000, 0.0020423100000000 ] - [ 0.0018405700000000, -0.0009273900000000, 0.0023544000000000 ] - [ 0.0020004000000000, -0.0007581500000000, 0.0009805300000000 ] - [ 0.0006869400000000, 0.0027595700000000, 0.0013983500000000 ] - [ -0.0004704700000000, 0.0030242100000000, 0.0010300400000000 ] - [ 0.0000409400000000, 0.0026718700000000, -0.0002092600000000 ] - [ -0.0004452900000000, 0.0030593900000000, 0.0011393500000000 ] - [ 0.0000621400000000, -0.0028054900000000, 0.0008866300000000 ] - [ -0.0002471700000000, -0.0031219900000000, 0.0011784900000000 ] - [ 0.0000305100000000, -0.0023189700000000, 0.0016755500000000 ] - [ -0.0003223600000000, -0.0031959200000000, 0.0009395000000000 ] - [ -0.0000296700000000, 0.0077871500000000, -0.0007543200000000 ] - [ -0.0003893300000000, 0.0082924400000000, -0.0011681900000000 ] - [ 0.0002115900000000, 0.0079518500000000, -0.0012156400000000 ] - [ -0.0002357100000000, 0.0082137000000000, -0.0009494400000000 ] - [ 0.0001943800000000, -0.0063001700000000, -0.0038004700000000 ] - [ -0.0005731700000000, -0.0081651900000000, -0.0009754900000000 ] - [ 0.0008123000000000, -0.0078464400000000, 0.0003856300000000 ] - [ -0.0004497400000000, -0.0081751800000000, -0.0010831700000000 ] - [ -0.0035127400000000, 0.0012574200000000, -0.0027728600000000 ] - [ 0.0008275900000000, 0.0000609800000000, -0.0017355400000000 ] - [ -0.0011215700000000, 0.0002986300000000, -0.0016693600000000 ] - [ 0.0005614400000000, 0.0000222600000000, -0.0019165300000000 ] - [ 0.0010339600000000, 0.0001686300000000, -0.0023702700000000 ] - [ 0.0006677900000000, -0.0015293500000000, -0.0014062500000000 ] - [ 0.0004289800000000, 0.0000901300000000, -0.0017783200000000 ] - [ 0.0000379300000000, -0.0000718900000000, -0.0020737500000000 ] - [ -0.0114652600000000, 0.0064876300000000, 0.0062267000000000 ] - [ 0.0007176600000000, 0.0037398400000000, 0.0012997700000000 ] - [ -0.0009706600000000, 0.0038816300000000, 0.0021392600000000 ] - [ 0.0006049900000000, 0.0037255200000000, 0.0011373000000000 ] - [ -0.0002453000000000, -0.0031687300000000, 0.0019661500000000 ] - [ 0.0003015100000000, -0.0038718500000000, 0.0009270400000000 ] - [ -0.0002509600000000, -0.0036530300000000, 0.0010044400000000 ] - [ 0.0003222400000000, -0.0037316100000000, 0.0013065900000000 ] - [ -0.0023001500000000, -0.0019722700000000, -0.0002602400000000 ] - [ 0.0008130700000000, 0.0001424000000000, -0.0019901500000000 ] - [ -0.0015751700000000, -0.0005154800000000, -0.0020510800000000 ] - [ 0.0006104100000000, 0.0000865700000000, -0.0018559300000000 ] - [ 0.0007828100000000, -0.0002702700000000, -0.0015998300000000 ] - [ 0.0001577200000000, 0.0008229300000000, -0.0028393800000000 ] - [ 0.0005139700000000, -0.0001709000000000, -0.0020204200000000 ] - [ 0.0005666500000000, 0.0001129300000000, -0.0014268800000000 ] - [ -0.0009435700000000, 0.0037774400000000, 0.0011242100000000 ] - [ 0.0005522200000000, 0.0037077500000000, 0.0011834800000000 ] - [ -0.0004280200000000, 0.0037490400000000, 0.0012210700000000 ] - [ 0.0003890000000000, 0.0037079400000000, 0.0012591500000000 ] - [ 0.0025859500000000, -0.0039306100000000, -0.0002365000000000 ] - [ 0.0018269600000000, -0.0035647300000000, 0.0021893500000000 ] - [ 0.0000321600000000, -0.0039372500000000, 0.0016725400000000 ] - [ 0.0002906600000000, -0.0036818300000000, 0.0009703900000000 ] - [ -0.0010607400000000, 0.0055987500000000, -0.0037478400000000 ] - [ 0.0006433600000000, 0.0055318700000000, -0.0022258000000000 ] - [ -0.0009271200000000, 0.0055719200000000, -0.0022250100000000 ] - [ 0.0006146000000000, 0.0055353500000000, -0.0023384700000000 ] - [ 0.0013394300000000, -0.0057100700000000, -0.0002969700000000 ] - [ 0.0011054100000000, -0.0056486400000000, -0.0031565300000000 ] - [ 0.0010409200000000, -0.0056570200000000, -0.0029288400000000 ] - [ 0.0008155300000000, -0.0055054200000000, -0.0019794000000000 ] - [ -0.0606030600000000, 0.0044624600000000, -0.0368934500000000 ] - [ 0.0010573100000000, 0.0055075300000000, -0.0024900400000000 ] - [ -0.0009694300000000, 0.0057738700000000, -0.0026963600000000 ] - [ 0.0006811700000000, 0.0055424800000000, -0.0022383800000000 ] - [ -0.0000508200000000, -0.0056509700000000, -0.0022239000000000 ] - [ 0.0005069300000000, -0.0054933500000000, -0.0022678800000000 ] - [ -0.0003708200000000, -0.0056732500000000, -0.0018682100000000 ] - [ 0.0003612100000000, -0.0054720800000000, -0.0024746700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0033681600000000, -0.0247157200000000, 0.0047054200000000 ] - [ 0.0024978700000000, 0.0007016500000000, 0.0014717400000000 ] - [ 0.0024453500000000, 0.0006063900000000, 0.0013416600000000 ] - [ 0.0025050100000000, 0.0007053100000000, 0.0014592100000000 ] - [ -0.0024883200000000, 0.0006910500000000, 0.0019264400000000 ] - [ -0.0024810500000000, -0.0007216800000000, 0.0014801500000000 ] - [ -0.0025260900000000, -0.0006767700000000, 0.0013918800000000 ] - [ -0.0024564400000000, -0.0007064600000000, 0.0014432200000000 ] - [ -0.0019087700000000, -0.0008406800000000, 0.0016428600000000 ] - [ -0.0024876600000000, 0.0006486800000000, 0.0014552400000000 ] - [ -0.0025132000000000, 0.0005789500000000, 0.0014094100000000 ] - [ -0.0024740900000000, 0.0007047800000000, 0.0014582900000000 ] - [ 0.0025081400000000, -0.0006172900000000, 0.0015156300000000 ] - [ 0.0023615500000000, -0.0006178600000000, 0.0014770800000000 ] - [ 0.0024696300000000, -0.0006960500000000, 0.0013812200000000 ] - [ 0.0025288600000000, -0.0006962000000000, 0.0014436500000000 ] - [ -0.0015757400000000, 0.0067073500000000, 0.0024019500000000 ] - [ 0.0000344200000000, 0.0030417400000000, 0.0011102300000000 ] - [ -0.0000155100000000, 0.0032499400000000, 0.0009118100000000 ] - [ 0.0000106200000000, 0.0030288900000000, 0.0010678200000000 ] - [ 0.0013654000000000, -0.0028888700000000, 0.0017793900000000 ] - [ 0.0000906900000000, -0.0031675700000000, 0.0010869800000000 ] - [ 0.0000196100000000, -0.0030376800000000, 0.0010395800000000 ] - [ 0.0000122600000000, -0.0030416300000000, 0.0010823500000000 ] - [ -0.0010985200000000, 0.0077523300000000, -0.0015940500000000 ] - [ -0.0000004200000000, 0.0081503800000000, -0.0010021200000000 ] - [ 0.0000686500000000, 0.0079651300000000, -0.0011804800000000 ] - [ 0.0000706300000000, 0.0080677000000000, -0.0010521200000000 ] - [ 0.0008605000000000, -0.0038739700000000, -0.0026872200000000 ] - [ 0.0000031100000000, -0.0081471500000000, -0.0010037200000000 ] - [ -0.0001247600000000, -0.0073885100000000, -0.0004955900000000 ] - [ 0.0000163100000000, -0.0081445900000000, -0.0010643500000000 ] - [ 0.0025131200000000, 0.0014162100000000, 0.0014257100000000 ] - [ 0.0025022500000000, 0.0007024000000000, 0.0014747300000000 ] - [ 0.0022452000000000, 0.0014144500000000, 0.0009771500000000 ] - [ 0.0025120900000000, 0.0007024100000000, 0.0014506100000000 ] - [ -0.0024865200000000, -0.0012220200000000, 0.0015342600000000 ] - [ -0.0025018100000000, -0.0006941400000000, 0.0014647800000000 ] - [ -0.0020712700000000, -0.0012184700000000, 0.0008221100000000 ] - [ -0.0024861900000000, -0.0006940100000000, 0.0014543700000000 ] - [ -0.0022489500000000, 0.0014020200000000, 0.0011539900000000 ] - [ -0.0024911800000000, 0.0007226500000000, 0.0014879300000000 ] - [ -0.0025950600000000, 0.0014005900000000, 0.0012671100000000 ] - [ -0.0024318200000000, 0.0007227400000000, 0.0014112700000000 ] - [ 0.0024281500000000, -0.0008397500000000, 0.0014650100000000 ] - [ 0.0022607900000000, -0.0007732100000000, 0.0014987700000000 ] - [ 0.0024823400000000, -0.0007728200000000, 0.0015605100000000 ] - [ 0.0024678500000000, -0.0008397300000000, 0.0014171500000000 ] - [ 0.0001672300000000, 0.0027674100000000, 0.0009450800000000 ] - [ 0.0000005800000000, 0.0030199100000000, 0.0010734900000000 ] - [ 0.0026628400000000, 0.0025780900000000, 0.0038849300000000 ] - [ 0.0000144200000000, 0.0030309300000000, 0.0010834500000000 ] - [ -0.0002290000000000, -0.0029513400000000, 0.0009321700000000 ] - [ 0.0000293800000000, -0.0030282000000000, 0.0010599500000000 ] - [ -0.0001682100000000, -0.0027297800000000, 0.0012365400000000 ] - [ 0.0000114000000000, -0.0029772200000000, 0.0010618400000000 ] - [ 0.0008638300000000, 0.0085859500000000, -0.0012398900000000 ] - [ -0.0000700900000000, 0.0082078400000000, -0.0010194300000000 ] - [ -0.0000444200000000, 0.0081951800000000, -0.0010393700000000 ] - [ 0.0000943300000000, 0.0081947000000000, -0.0010616000000000 ] - [ -0.0033071900000000, -0.0070624800000000, -0.0047517800000000 ] - [ 0.0000437000000000, -0.0081743500000000, -0.0010288700000000 ] - [ 0.0000609700000000, -0.0080976500000000, -0.0007225900000000 ] - [ -0.0000031300000000, -0.0081605000000000, -0.0010364900000000 ] - [ -0.0010001100000000, 0.0069816900000000, -0.0047452200000000 ] - [ -0.0000310800000000, 0.0000089800000000, -0.0019086700000000 ] - [ -0.0000669000000000, -0.0000360100000000, -0.0017739200000000 ] - [ -0.0000305900000000, -0.0000100900000000, -0.0018725300000000 ] - [ -0.0002214200000000, 0.0000396300000000, -0.0018615800000000 ] - [ 0.0011286300000000, 0.0001287600000000, -0.0022034100000000 ] - [ 0.0000003200000000, -0.0000017900000000, -0.0018543400000000 ] - [ 0.0000780300000000, -0.0000993300000000, -0.0018107000000000 ] - [ -0.0027016400000000, 0.0067131500000000, 0.0032114900000000 ] - [ -0.0000104500000000, 0.0037344400000000, 0.0011883700000000 ] - [ -0.0000061100000000, 0.0047974400000000, 0.0018873400000000 ] - [ -0.0000094200000000, 0.0037243800000000, 0.0012248000000000 ] - [ 0.0000470700000000, -0.0039505000000000, 0.0010200700000000 ] - [ -0.0000378000000000, -0.0037054300000000, 0.0011494700000000 ] - [ -0.0000394700000000, -0.0038392300000000, 0.0014103700000000 ] - [ 0.0000250400000000, -0.0037268600000000, 0.0012671900000000 ] - [ 0.0014614400000000, 0.0004959700000000, -0.0010065000000000 ] - [ -0.0000166300000000, 0.0000066800000000, -0.0018840200000000 ] - [ 0.0005833000000000, -0.0000942200000000, -0.0023531800000000 ] - [ -0.0000206300000000, -0.0000043500000000, -0.0018646000000000 ] - [ 0.0000395100000000, -0.0000447700000000, -0.0019418900000000 ] - [ -0.0004867800000000, 0.0002699300000000, -0.0017426500000000 ] - [ 0.0000078200000000, 0.0000158100000000, -0.0019040900000000 ] - [ -0.0008540500000000, -0.0001302800000000, -0.0021571300000000 ] - [ -0.0003821400000000, 0.0017852600000000, 0.0009953700000000 ] - [ -0.0000310100000000, 0.0037099200000000, 0.0011877200000000 ] - [ 0.0000224300000000, 0.0035987300000000, 0.0012222900000000 ] - [ -0.0000067800000000, 0.0037241600000000, 0.0012145100000000 ] - [ 0.0005002300000000, -0.0023775700000000, 0.0009842700000000 ] - [ -0.0001040700000000, -0.0037641800000000, 0.0011207100000000 ] - [ 0.0000425400000000, -0.0036941100000000, 0.0013158800000000 ] - [ -0.0000100400000000, -0.0037109500000000, 0.0011797500000000 ] - [ 0.0003530100000000, 0.0023620500000000, -0.0030244100000000 ] - [ -0.0000115900000000, 0.0055134500000000, -0.0023491100000000 ] - [ 0.0001548900000000, 0.0047186000000000, -0.0016771900000000 ] - [ -0.0000461300000000, 0.0055573500000000, -0.0022467900000000 ] - [ 0.0003307000000000, -0.0049091900000000, -0.0024648300000000 ] - [ -0.0000282400000000, -0.0055644500000000, -0.0021604800000000 ] - [ -0.0003778100000000, -0.0056998900000000, -0.0021887600000000 ] - [ 0.0000222800000000, -0.0055988100000000, -0.0022284800000000 ] - [ 0.0003069500000000, 0.0133840200000000, -0.0029184700000000 ] - [ -0.0000235000000000, 0.0055170400000000, -0.0023281400000000 ] - [ 0.0000560400000000, 0.0059451900000000, -0.0022141200000000 ] - [ -0.0000154100000000, 0.0055243800000000, -0.0022896300000000 ] - [ 0.0001344600000000, -0.0061772500000000, -0.0025057400000000 ] - [ 0.0000271600000000, -0.0054752300000000, -0.0022960600000000 ] - [ -0.0000016200000000, -0.0056112500000000, -0.0021659000000000 ] - [ -0.0000622400000000, -0.0054807300000000, -0.0022834600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018348600000000, 0.0264917400000000, -0.0016935300000000 ] - [ 0.0024715300000000, 0.0007022800000000, 0.0014518000000000 ] - [ 0.0025262200000000, 0.0007969300000000, 0.0015790700000000 ] - [ 0.0024652100000000, 0.0006985700000000, 0.0014646700000000 ] - [ -0.0024873800000000, -0.0020959800000000, 0.0009955200000000 ] - [ -0.0024890400000000, -0.0006822500000000, 0.0014460900000000 ] - [ -0.0024436400000000, -0.0007275600000000, 0.0015330600000000 ] - [ -0.0025140900000000, -0.0006977700000000, 0.0014823700000000 ] - [ -0.0030733900000000, 0.0022435500000000, 0.0012756100000000 ] - [ -0.0024820600000000, 0.0007557500000000, 0.0014701700000000 ] - [ -0.0024564800000000, 0.0008253800000000, 0.0015155200000000 ] - [ -0.0024969200000000, 0.0006995300000000, 0.0014677100000000 ] - [ 0.0024600100000000, -0.0007854500000000, 0.0014076500000000 ] - [ 0.0026109300000000, -0.0007859600000000, 0.0014486000000000 ] - [ 0.0025006400000000, -0.0007078500000000, 0.0015420200000000 ] - [ 0.0024421900000000, -0.0007080100000000, 0.0014782200000000 ] - [ 0.0015909400000000, -0.0006634700000000, -0.0002425300000000 ] - [ -0.0000349300000000, 0.0030193300000000, 0.0010602200000000 ] - [ 0.0000165500000000, 0.0028110700000000, 0.0012581500000000 ] - [ -0.0000109500000000, 0.0030317600000000, 0.0011026600000000 ] - [ -0.0013601000000000, -0.0031694600000000, 0.0003882100000000 ] - [ -0.0000929900000000, -0.0028915700000000, 0.0010847800000000 ] - [ -0.0000177500000000, -0.0030218600000000, 0.0011292800000000 ] - [ -0.0000126800000000, -0.0030182700000000, 0.0010869400000000 ] - [ 0.0011097900000000, 0.0085598000000000, -0.0004620500000000 ] - [ -0.0000023300000000, 0.0081621500000000, -0.0010558200000000 ] - [ -0.0000672400000000, 0.0083471500000000, -0.0008802700000000 ] - [ -0.0000716100000000, 0.0082454800000000, -0.0010088400000000 ] - [ -0.0008499100000000, -0.0124165300000000, 0.0006115800000000 ] - [ -0.0000036400000000, -0.0081668400000000, -0.0010568000000000 ] - [ 0.0001269300000000, -0.0089287200000000, -0.0015709800000000 ] - [ -0.0000168000000000, -0.0081690000000000, -0.0009961100000000 ] - [ 0.0024580500000000, -0.0000107400000000, 0.0014963200000000 ] - [ 0.0024679600000000, 0.0007015500000000, 0.0014492000000000 ] - [ 0.0027314900000000, -0.0000124800000000, 0.0019514700000000 ] - [ 0.0024577300000000, 0.0007015200000000, 0.0014731100000000 ] - [ -0.0024867100000000, -0.0001864000000000, 0.0013813700000000 ] - [ -0.0024690000000000, -0.0007100700000000, 0.0014615000000000 ] - [ -0.0028883900000000, -0.0001830000000000, 0.0020958500000000 ] - [ -0.0024854300000000, -0.0007099700000000, 0.0014710200000000 ] - [ -0.0027155900000000, 0.0000056900000000, 0.0017614900000000 ] - [ -0.0024800000000000, 0.0006816300000000, 0.0014380800000000 ] - [ -0.0023755600000000, 0.0000043000000000, 0.0016581400000000 ] - [ -0.0025400800000000, 0.0006817200000000, 0.0015151600000000 ] - [ 0.0025406500000000, -0.0005639600000000, 0.0014591100000000 ] - [ 0.0027078500000000, -0.0006310100000000, 0.0014265800000000 ] - [ 0.0024886700000000, -0.0006306100000000, 0.0013634100000000 ] - [ 0.0025010400000000, -0.0005639500000000, 0.0015049200000000 ] - [ -0.0001659100000000, 0.0032911300000000, 0.0012261600000000 ] - [ -0.0000010900000000, 0.0030406500000000, 0.0010969600000000 ] - [ -0.0026682800000000, 0.0034712900000000, -0.0017050100000000 ] - [ -0.0000148400000000, 0.0030298200000000, 0.0010871300000000 ] - [ 0.0002266500000000, -0.0031093500000000, 0.0012366100000000 ] - [ -0.0000288700000000, -0.0030329600000000, 0.0011101200000000 ] - [ 0.0001667700000000, -0.0033317100000000, 0.0009354800000000 ] - [ -0.0000118900000000, -0.0030840700000000, 0.0011085200000000 ] - [ -0.0008730900000000, 0.0077271000000000, -0.0008173700000000 ] - [ 0.0000701300000000, 0.0081063500000000, -0.0010408000000000 ] - [ 0.0000441800000000, 0.0081183900000000, -0.0010226500000000 ] - [ -0.0000931400000000, 0.0081197700000000, -0.0009994000000000 ] - [ 0.0033170700000000, -0.0092462200000000, 0.0027089900000000 ] - [ -0.0000438900000000, -0.0081393700000000, -0.0010317300000000 ] - [ -0.0000583600000000, -0.0082126300000000, -0.0013309400000000 ] - [ 0.0000027500000000, -0.0081526500000000, -0.0010240900000000 ] - [ 0.0009224300000000, -0.0074120700000000, 0.0012009300000000 ] - [ 0.0000325100000000, -0.0000095600000000, -0.0018525600000000 ] - [ 0.0000652500000000, 0.0000369500000000, -0.0019859800000000 ] - [ 0.0000312900000000, 0.0000097300000000, -0.0018896900000000 ] - [ 0.0002227900000000, -0.0000415400000000, -0.0018975000000000 ] - [ -0.0011280800000000, -0.0001352900000000, -0.0015601800000000 ] - [ 0.0000003300000000, 0.0000017600000000, -0.0019070700000000 ] - [ -0.0000774300000000, 0.0000970500000000, -0.0019500200000000 ] - [ 0.0027064900000000, 0.0007512500000000, -0.0008297800000000 ] - [ 0.0000113900000000, 0.0037102400000000, 0.0012194000000000 ] - [ 0.0000062500000000, 0.0026463200000000, 0.0005257900000000 ] - [ 0.0000099000000000, 0.0037196900000000, 0.0011843100000000 ] - [ -0.0000435900000000, -0.0034967100000000, 0.0013900800000000 ] - [ 0.0000360400000000, -0.0037401200000000, 0.0012579300000000 ] - [ 0.0000395000000000, -0.0036049800000000, 0.0009953500000000 ] - [ -0.0000243000000000, -0.0037178400000000, 0.0011416600000000 ] - [ -0.0014681200000000, -0.0004401900000000, -0.0028198400000000 ] - [ 0.0000179000000000, -0.0000060800000000, -0.0018786100000000 ] - [ -0.0005876000000000, 0.0000964800000000, -0.0014084600000000 ] - [ 0.0000219900000000, 0.0000051000000000, -0.0018966600000000 ] - [ -0.0000387300000000, 0.0000459400000000, -0.0018207200000000 ] - [ 0.0004832900000000, -0.0002631200000000, -0.0020213700000000 ] - [ -0.0000069500000000, -0.0000149900000000, -0.0018582200000000 ] - [ 0.0008595300000000, 0.0001305600000000, -0.0016010700000000 ] - [ 0.0003727800000000, 0.0056583600000000, 0.0014013100000000 ] - [ 0.0000322600000000, 0.0037349500000000, 0.0012206700000000 ] - [ -0.0000218400000000, 0.0038471700000000, 0.0011904200000000 ] - [ 0.0000073900000000, 0.0037203100000000, 0.0011935500000000 ] - [ -0.0004935600000000, -0.0050692600000000, 0.0014138000000000 ] - [ 0.0001097400000000, -0.0036797300000000, 0.0012904100000000 ] - [ -0.0000407900000000, -0.0037505600000000, 0.0010951600000000 ] - [ 0.0000106000000000, -0.0037335700000000, 0.0012284100000000 ] - [ -0.0003414800000000, 0.0086829700000000, -0.0015719300000000 ] - [ 0.0000125000000000, 0.0055406100000000, -0.0022572600000000 ] - [ -0.0001606800000000, 0.0063328000000000, -0.0029298600000000 ] - [ 0.0000473700000000, 0.0054945800000000, -0.0023602100000000 ] - [ -0.0003104700000000, -0.0061367500000000, -0.0021351800000000 ] - [ 0.0000302600000000, -0.0054887600000000, -0.0024482700000000 ] - [ 0.0003719300000000, -0.0053498500000000, -0.0024161500000000 ] - [ -0.0000202400000000, -0.0054557000000000, -0.0023761900000000 ] - [ -0.0005418600000000, -0.0023525700000000, -0.0018751600000000 ] - [ 0.0000238800000000, 0.0055371200000000, -0.0022778700000000 ] - [ -0.0000575600000000, 0.0051044100000000, -0.0023909800000000 ] - [ 0.0000164200000000, 0.0055323200000000, -0.0023161000000000 ] - [ -0.0001257700000000, -0.0048699500000000, -0.0021024700000000 ] - [ -0.0000283500000000, -0.0055796700000000, -0.0023124200000000 ] - [ 0.0000014500000000, -0.0054406300000000, -0.0024377400000000 ] - [ 0.0000612200000000, -0.0055708800000000, -0.0023213900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0335313400000000, 0.0039479500000000, -0.0581916900000000 ] - [ 0.0025333900000000, 0.0007121900000000, 0.0013618000000000 ] - [ 0.0025379100000000, 0.0005834300000000, 0.0025145800000000 ] - [ 0.0024959400000000, 0.0006994300000000, 0.0015778400000000 ] - [ -0.0025716700000000, -0.0011674300000000, 0.0005113400000000 ] - [ -0.0025177900000000, -0.0007193200000000, 0.0013184000000000 ] - [ -0.0025865900000000, -0.0006317000000000, 0.0019556200000000 ] - [ -0.0024373000000000, -0.0006828200000000, 0.0015917600000000 ] - [ -0.0042890900000000, 0.0008872100000000, -0.0008972700000000 ] - [ -0.0024319200000000, 0.0006949300000000, 0.0011912100000000 ] - [ -0.0025068500000000, 0.0006492700000000, 0.0022706500000000 ] - [ -0.0024965200000000, 0.0006977300000000, 0.0016703300000000 ] - [ 0.0024962600000000, -0.0007156400000000, 0.0010676400000000 ] - [ 0.0023436900000000, -0.0007561400000000, 0.0010664000000000 ] - [ 0.0024613700000000, -0.0006846600000000, 0.0018107900000000 ] - [ 0.0025764700000000, -0.0006217400000000, 0.0018111900000000 ] - [ -0.0003874300000000, 0.0040702900000000, 0.0001494900000000 ] - [ 0.0000465200000000, 0.0030357900000000, 0.0010339500000000 ] - [ -0.0000412700000000, 0.0030083900000000, 0.0017260400000000 ] - [ -0.0000077700000000, 0.0030266000000000, 0.0011386200000000 ] - [ 0.0015235500000000, -0.0019429800000000, 0.0004594800000000 ] - [ -0.0000230300000000, -0.0029336900000000, 0.0009081900000000 ] - [ -0.0004882900000000, -0.0032913500000000, 0.0019377100000000 ] - [ 0.0000510800000000, -0.0030456800000000, 0.0012692400000000 ] - [ 0.0026331300000000, 0.0071375000000000, -0.0007812500000000 ] - [ -0.0001136500000000, 0.0081350900000000, -0.0011666300000000 ] - [ -0.0004748800000000, 0.0085708400000000, -0.0002830400000000 ] - [ 0.0002406800000000, 0.0080976900000000, -0.0007692800000000 ] - [ -0.0004700800000000, -0.0099898400000000, -0.0007366700000000 ] - [ 0.0000733100000000, -0.0081879000000000, -0.0010910200000000 ] - [ -0.0000736700000000, -0.0074323700000000, 0.0003579500000000 ] - [ -0.0000197300000000, -0.0081465900000000, -0.0009730500000000 ] - [ 0.0023178200000000, 0.0002172300000000, 0.0017848200000000 ] - [ 0.0025169700000000, 0.0006909700000000, 0.0014675400000000 ] - [ 0.0023464200000000, 0.0006682600000000, 0.0017826400000000 ] - [ 0.0025033200000000, 0.0007149300000000, 0.0014672300000000 ] - [ 0.0001084300000000, -0.0000692200000000, 0.0047141500000000 ] - [ -0.0026498000000000, -0.0006940400000000, 0.0014439600000000 ] - [ -0.0055788500000000, -0.0007814000000000, 0.0047400200000000 ] - [ -0.0022766500000000, -0.0007039400000000, 0.0014427400000000 ] - [ -0.0027575800000000, 0.0005066600000000, 0.0018362900000000 ] - [ -0.0023846600000000, 0.0006508100000000, 0.0014764900000000 ] - [ -0.0020824300000000, 0.0003986600000000, 0.0018346800000000 ] - [ -0.0025733600000000, 0.0007273500000000, 0.0014761000000000 ] - [ 0.0029680700000000, -0.0006588000000000, 0.0015503900000000 ] - [ 0.0016014300000000, -0.0007999000000000, 0.0015821800000000 ] - [ 0.0019051700000000, -0.0007372900000000, 0.0015786500000000 ] - [ 0.0030332400000000, -0.0007054500000000, 0.0015496200000000 ] - [ -0.0003516700000000, 0.0025459600000000, 0.0023844900000000 ] - [ 0.0000866500000000, 0.0030302500000000, 0.0012254100000000 ] - [ 0.0037781600000000, 0.0044436600000000, 0.0033136500000000 ] - [ -0.0000406900000000, 0.0030610000000000, 0.0009607300000000 ] - [ 0.0003548200000000, -0.0032573300000000, 0.0015326600000000 ] - [ -0.0000781400000000, -0.0030738100000000, 0.0012283700000000 ] - [ -0.0002789900000000, -0.0027726400000000, 0.0009094600000000 ] - [ 0.0001951300000000, -0.0030076300000000, 0.0008727600000000 ] - [ -0.0003962800000000, 0.0080128900000000, -0.0013815500000000 ] - [ 0.0001439700000000, 0.0081092900000000, -0.0012510900000000 ] - [ 0.0001030600000000, 0.0081936400000000, -0.0005013500000000 ] - [ -0.0000756400000000, 0.0081813400000000, -0.0008342300000000 ] - [ 0.0040429700000000, -0.0117156700000000, 0.0019944700000000 ] - [ -0.0000013000000000, -0.0081870900000000, -0.0012041400000000 ] - [ 0.0001104600000000, -0.0077163700000000, 0.0011125800000000 ] - [ 0.0000396800000000, -0.0081255900000000, -0.0008758100000000 ] - [ 0.0006473000000000, -0.0029711100000000, 0.0031078500000000 ] - [ -0.0000374700000000, 0.0000028000000000, -0.0017525800000000 ] - [ -0.0001266800000000, -0.0003160700000000, -0.0028312200000000 ] - [ -0.0000275100000000, -0.0000138100000000, -0.0019995400000000 ] - [ -0.0001277800000000, 0.0000300900000000, -0.0013833900000000 ] - [ -0.0008733700000000, 0.0001114200000000, -0.0004662700000000 ] - [ 0.0001233300000000, -0.0000400000000000, -0.0022123800000000 ] - [ 0.0002005000000000, -0.0001043500000000, -0.0024105000000000 ] - [ -0.0056149700000000, 0.0058902700000000, 0.0069876500000000 ] - [ -0.0001426700000000, 0.0037082100000000, 0.0012941000000000 ] - [ -0.0002484700000000, 0.0035778000000000, -0.0009995900000000 ] - [ 0.0001181200000000, 0.0037367100000000, 0.0010912900000000 ] - [ -0.0001259400000000, -0.0038850900000000, 0.0012527700000000 ] - [ 0.0001503600000000, -0.0037237900000000, 0.0012808100000000 ] - [ 0.0002333600000000, -0.0036253400000000, 0.0009966100000000 ] - [ -0.0002845700000000, -0.0037451100000000, 0.0010532700000000 ] - [ -0.0013502500000000, 0.0018903700000000, -0.0023811700000000 ] - [ 0.0000045600000000, 0.0000327300000000, -0.0018405400000000 ] - [ 0.0006674600000000, -0.0005538200000000, -0.0028612500000000 ] - [ -0.0000900800000000, -0.0000358100000000, -0.0019302400000000 ] - [ -0.0003863200000000, 0.0001458000000000, -0.0019034400000000 ] - [ 0.0006999400000000, 0.0000549000000000, -0.0017941300000000 ] - [ 0.0002866200000000, -0.0001552600000000, -0.0019627600000000 ] - [ -0.0014477400000000, 0.0001076200000000, -0.0027073900000000 ] - [ -0.0001032200000000, 0.0031445600000000, 0.0031791100000000 ] - [ -0.0000249600000000, 0.0037130700000000, 0.0013608500000000 ] - [ 0.0000347600000000, 0.0038318300000000, 0.0001374500000000 ] - [ -0.0000201300000000, 0.0037372200000000, 0.0010614300000000 ] - [ 0.0004404000000000, -0.0038859400000000, 0.0042844700000000 ] - [ 0.0000504400000000, -0.0037252100000000, 0.0016631100000000 ] - [ -0.0003157000000000, -0.0036033700000000, 0.0000410100000000 ] - [ 0.0000725400000000, -0.0036702800000000, 0.0008381200000000 ] - [ -0.0002226700000000, 0.0061158500000000, -0.0034370000000000 ] - [ -0.0000773500000000, 0.0055392700000000, -0.0022432000000000 ] - [ 0.0001728400000000, 0.0052113700000000, -0.0030264200000000 ] - [ 0.0000187700000000, 0.0055124700000000, -0.0023995100000000 ] - [ -0.0018700100000000, -0.0057529000000000, -0.0021990700000000 ] - [ 0.0004107200000000, -0.0055934900000000, -0.0018745500000000 ] - [ 0.0024256700000000, -0.0056652900000000, -0.0032144100000000 ] - [ -0.0004115200000000, -0.0054495400000000, -0.0027482300000000 ] - [ 0.0358808000000000, 0.0055336400000000, 0.0334514500000000 ] - [ -0.0000686500000000, 0.0055354500000000, -0.0020153300000000 ] - [ -0.0000115300000000, 0.0056300800000000, -0.0039425300000000 ] - [ 0.0000005100000000, 0.0055070000000000, -0.0025672800000000 ] - [ 0.0001317800000000, -0.0055552600000000, -0.0014182700000000 ] - [ 0.0000403300000000, -0.0055337800000000, -0.0018143100000000 ] - [ 0.0001068300000000, -0.0053215800000000, -0.0031126100000000 ] - [ -0.0000825300000000, -0.0055255500000000, -0.0026564900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0371695000000000, -0.0024461900000000, 0.0607958700000000 ] - [ 0.0024362400000000, 0.0006919500000000, 0.0015622400000000 ] - [ 0.0024321000000000, 0.0008205800000000, 0.0004086000000000 ] - [ 0.0024747600000000, 0.0007045400000000, 0.0013464600000000 ] - [ -0.0023976800000000, -0.0002362000000000, 0.0024172600000000 ] - [ -0.0024539000000000, -0.0006849600000000, 0.0016077600000000 ] - [ -0.0023840000000000, -0.0007726400000000, 0.0009701900000000 ] - [ -0.0025335700000000, -0.0007217100000000, 0.0013346500000000 ] - [ -0.0007074400000000, 0.0005196200000000, 0.0038239200000000 ] - [ -0.0025382900000000, 0.0007095400000000, 0.0017358200000000 ] - [ -0.0024628700000000, 0.0007550900000000, 0.0006543900000000 ] - [ -0.0024749400000000, 0.0007068400000000, 0.0012561600000000 ] - [ 0.0024751200000000, -0.0006868300000000, 0.0018582800000000 ] - [ 0.0026265500000000, -0.0006478800000000, 0.0018570400000000 ] - [ 0.0025088900000000, -0.0007190000000000, 0.0011130500000000 ] - [ 0.0023947100000000, -0.0007823000000000, 0.0011134500000000 ] - [ 0.0003830400000000, 0.0020043100000000, 0.0020367200000000 ] - [ -0.0000469000000000, 0.0030248300000000, 0.0011367500000000 ] - [ 0.0000411200000000, 0.0030520700000000, 0.0004443900000000 ] - [ 0.0000073300000000, 0.0030336200000000, 0.0010312300000000 ] - [ -0.0015197400000000, -0.0041164600000000, 0.0017287800000000 ] - [ 0.0000195200000000, -0.0031243600000000, 0.0012642100000000 ] - [ 0.0004832900000000, -0.0027729900000000, 0.0002375400000000 ] - [ -0.0000510200000000, -0.0030146100000000, 0.0009003400000000 ] - [ -0.0026606500000000, 0.0091891800000000, -0.0012793900000000 ] - [ 0.0001088900000000, 0.0081768000000000, -0.0008895200000000 ] - [ 0.0004721600000000, 0.0077467700000000, -0.0017763600000000 ] - [ -0.0002399400000000, 0.0082151200000000, -0.0012918100000000 ] - [ 0.0004712400000000, -0.0063246000000000, -0.0013160000000000 ] - [ -0.0000744200000000, -0.0081251300000000, -0.0009687500000000 ] - [ 0.0000730800000000, -0.0088818100000000, -0.0024190000000000 ] - [ 0.0000194400000000, -0.0081664100000000, -0.0010880500000000 ] - [ 0.0026563600000000, 0.0011911900000000, 0.0011402400000000 ] - [ 0.0024535000000000, 0.0007130400000000, 0.0014572500000000 ] - [ 0.0026220700000000, 0.0007386000000000, 0.0011380900000000 ] - [ 0.0024675700000000, 0.0006892000000000, 0.0014568700000000 ] - [ -0.0050932000000000, -0.0013427100000000, -0.0018119800000000 ] - [ -0.0023203500000000, -0.0007103300000000, 0.0014838900000000 ] - [ 0.0005769800000000, -0.0006282300000000, -0.0017861900000000 ] - [ -0.0026946600000000, -0.0007003000000000, 0.0014826000000000 ] - [ -0.0022130100000000, 0.0008973500000000, 0.0010936300000000 ] - [ -0.0025869000000000, 0.0007542000000000, 0.0014504600000000 ] - [ -0.0028861500000000, 0.0010058100000000, 0.0010920100000000 ] - [ -0.0023976000000000, 0.0006773100000000, 0.0014499800000000 ] - [ 0.0020023300000000, -0.0007462500000000, 0.0013737900000000 ] - [ 0.0033765900000000, -0.0006024700000000, 0.0013434200000000 ] - [ 0.0030673400000000, -0.0006647400000000, 0.0013398800000000 ] - [ 0.0019376300000000, -0.0006992500000000, 0.0013730300000000 ] - [ 0.0003535400000000, 0.0035162800000000, -0.0002192600000000 ] - [ -0.0000874500000000, 0.0030300000000000, 0.0009446500000000 ] - [ -0.0037394500000000, 0.0016531300000000, -0.0011034100000000 ] - [ 0.0000401900000000, 0.0029998800000000, 0.0012097600000000 ] - [ -0.0003571300000000, -0.0028021300000000, 0.0006354200000000 ] - [ 0.0000779400000000, -0.0029864600000000, 0.0009425200000000 ] - [ 0.0002798200000000, -0.0032901100000000, 0.0012580800000000 ] - [ -0.0001951100000000, -0.0030531900000000, 0.0012960000000000 ] - [ 0.0004013700000000, 0.0083025400000000, -0.0006807200000000 ] - [ -0.0001439900000000, 0.0082043000000000, -0.0008100000000000 ] - [ -0.0001029300000000, 0.0081198200000000, -0.0015571200000000 ] - [ 0.0000756400000000, 0.0081319600000000, -0.0012255400000000 ] - [ -0.0040023000000000, -0.0046510500000000, -0.0040342200000000 ] - [ 0.0000008400000000, -0.0081268700000000, -0.0008561700000000 ] - [ -0.0001116800000000, -0.0085979500000000, -0.0031801600000000 ] - [ -0.0000400100000000, -0.0081874000000000, -0.0011845700000000 ] - [ -0.0006601500000000, 0.0028796800000000, -0.0068547000000000 ] - [ 0.0000387200000000, -0.0000031200000000, -0.0020091700000000 ] - [ 0.0001274400000000, 0.0003156900000000, -0.0009329500000000 ] - [ 0.0000277700000000, 0.0000137700000000, -0.0017637800000000 ] - [ 0.0001267100000000, -0.0000306800000000, -0.0023795900000000 ] - [ 0.0008721000000000, -0.0001175600000000, -0.0032895900000000 ] - [ -0.0001214400000000, 0.0000398300000000, -0.0015508500000000 ] - [ -0.0002019500000000, 0.0001057300000000, -0.0013519900000000 ] - [ 0.0058932500000000, 0.0014396200000000, -0.0048176500000000 ] - [ 0.0001431800000000, 0.0037361600000000, 0.0011136200000000 ] - [ 0.0002494700000000, 0.0038678000000000, 0.0034079200000000 ] - [ -0.0001184300000000, 0.0037075100000000, 0.0013181600000000 ] - [ 0.0001256800000000, -0.0035622700000000, 0.0011538000000000 ] - [ -0.0001505200000000, -0.0037210400000000, 0.0011264700000000 ] - [ -0.0002334000000000, -0.0038176700000000, 0.0014155900000000 ] - [ 0.0002839800000000, -0.0036992800000000, 0.0013559900000000 ] - [ 0.0013361000000000, -0.0018360000000000, -0.0014365600000000 ] - [ -0.0000031000000000, -0.0000326400000000, -0.0019237100000000 ] - [ -0.0006668800000000, 0.0005523400000000, -0.0009005600000000 ] - [ 0.0000905400000000, 0.0000360700000000, -0.0018319400000000 ] - [ 0.0003894200000000, -0.0001451200000000, -0.0018587100000000 ] - [ -0.0007028300000000, -0.0000544800000000, -0.0019750700000000 ] - [ -0.0002861200000000, 0.0001552700000000, -0.0017982000000000 ] - [ 0.0014442300000000, -0.0001063100000000, -0.0010560700000000 ] - [ 0.0001058200000000, 0.0042996300000000, -0.0007645700000000 ] - [ 0.0000255400000000, 0.0037309000000000, 0.0010479700000000 ] - [ -0.0000355900000000, 0.0036112100000000, 0.0022728600000000 ] - [ 0.0000205300000000, 0.0037065900000000, 0.0013472200000000 ] - [ -0.0004983900000000, -0.0035501400000000, -0.0018550200000000 ] - [ -0.0000442200000000, -0.0037184500000000, 0.0007513400000000 ] - [ 0.0003138300000000, -0.0038393900000000, 0.0023639000000000 ] - [ -0.0000732900000000, -0.0037746800000000, 0.0015708900000000 ] - [ 0.0002164600000000, 0.0049304500000000, -0.0011795500000000 ] - [ 0.0000779200000000, 0.0055090100000000, -0.0023639800000000 ] - [ -0.0001707100000000, 0.0058371800000000, -0.0015812100000000 ] - [ -0.0000188500000000, 0.0055357000000000, -0.0022062500000000 ] - [ 0.0018717400000000, -0.0052844000000000, -0.0023952100000000 ] - [ -0.0004112500000000, -0.0054554500000000, -0.0027404900000000 ] - [ -0.0024159300000000, -0.0053842400000000, -0.0013829700000000 ] - [ 0.0004113800000000, -0.0055974200000000, -0.0018571200000000 ] - [ -0.0347283200000000, 0.0055438500000000, -0.0375922900000000 ] - [ 0.0000690400000000, 0.0055148600000000, -0.0025909900000000 ] - [ 0.0000116500000000, 0.0054174400000000, -0.0006582100000000 ] - [ -0.0000003900000000, 0.0055465800000000, -0.0020398400000000 ] - [ -0.0001346700000000, -0.0054933100000000, -0.0031902900000000 ] - [ -0.0000401300000000, -0.0055169600000000, -0.0027912200000000 ] - [ -0.0001073400000000, -0.0057292200000000, -0.0014930300000000 ] - [ 0.0000820300000000, -0.0055248800000000, -0.0019508700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017638300000000, -0.0008766900000000, 0.0010728800000000 ] - [ 0.0029468500000000, 0.0007365300000000, 0.0015086900000000 ] - [ 0.0021017900000000, 0.0006859100000000, 0.0014237700000000 ] - [ 0.0028015600000000, 0.0007124800000000, 0.0014546300000000 ] - [ 0.0010816000000000, 0.0006523300000000, -0.0000535100000000 ] - [ -0.0014774700000000, -0.0006095100000000, 0.0014835000000000 ] - [ -0.0023393900000000, -0.0006833500000000, 0.0019510600000000 ] - [ -0.0022176700000000, -0.0006895500000000, 0.0014125900000000 ] - [ -0.0032091400000000, 0.0022901700000000, 0.0018445000000000 ] - [ -0.0020256400000000, 0.0006673400000000, 0.0014163500000000 ] - [ -0.0028704800000000, 0.0007181700000000, 0.0015073000000000 ] - [ -0.0021705300000000, 0.0006910900000000, 0.0014708700000000 ] - [ 0.0034907900000000, -0.0007930000000000, 0.0014398500000000 ] - [ 0.0060790000000000, -0.0020731300000000, 0.0029888200000000 ] - [ 0.0027557100000000, -0.0007143300000000, 0.0015135800000000 ] - [ 0.0026296800000000, -0.0007205600000000, 0.0009784000000000 ] - [ -0.0366430400000000, 0.0028587400000000, 0.0006450100000000 ] - [ 0.0004839200000000, 0.0030305600000000, 0.0010844200000000 ] - [ -0.0004435200000000, 0.0030292600000000, 0.0010873200000000 ] - [ 0.0002814200000000, 0.0030304300000000, 0.0010851800000000 ] - [ 0.0006032500000000, -0.0034274800000000, 0.0012641600000000 ] - [ 0.0006051300000000, -0.0026324900000000, 0.0009028300000000 ] - [ 0.0000496100000000, -0.0030871800000000, 0.0010280500000000 ] - [ 0.0000493400000000, -0.0029744500000000, 0.0011425800000000 ] - [ 0.0001054500000000, 0.0083316500000000, -0.0008634700000000 ] - [ 0.0001040100000000, 0.0079810600000000, -0.0012001700000000 ] - [ 0.0000298500000000, 0.0082896300000000, -0.0012121700000000 ] - [ 0.0000301100000000, 0.0080219300000000, -0.0008459500000000 ] - [ -0.0019816300000000, -0.0081409400000000, -0.0010282100000000 ] - [ 0.0004973600000000, -0.0081559300000000, -0.0010311600000000 ] - [ -0.0004372800000000, -0.0081557600000000, -0.0010286500000000 ] - [ 0.0003319000000000, -0.0081556800000000, -0.0010301500000000 ] - [ 0.0024492900000000, 0.0033695400000000, 0.0052180600000000 ] - [ 0.0029310000000000, 0.0007164200000000, 0.0014211800000000 ] - [ 0.0017972100000000, 0.0008670500000000, 0.0011096100000000 ] - [ 0.0029566200000000, 0.0007027300000000, 0.0015493100000000 ] - [ -0.0025150900000000, -0.0008687700000000, 0.0017416900000000 ] - [ -0.0021642300000000, -0.0006902200000000, 0.0012671300000000 ] - [ -0.0025481000000000, -0.0009286900000000, 0.0011090900000000 ] - [ -0.0022390100000000, -0.0006729600000000, 0.0015414900000000 ] - [ -0.0025328500000000, -0.0019613100000000, -0.0022981700000000 ] - [ -0.0020406900000000, 0.0006873100000000, 0.0015031200000000 ] - [ -0.0031758300000000, 0.0005339800000000, 0.0018159400000000 ] - [ -0.0020151000000000, 0.0007012600000000, 0.0013762700000000 ] - [ 0.0028082700000000, -0.0007132700000000, 0.0016563500000000 ] - [ 0.0024551700000000, -0.0005336400000000, 0.0011817600000000 ] - [ 0.0027320100000000, -0.0007310800000000, 0.0013843700000000 ] - [ 0.0024263500000000, -0.0004728800000000, 0.0018199300000000 ] - [ -0.0004976000000000, 0.0030312400000000, 0.0010874600000000 ] - [ 0.0002954300000000, 0.0030305400000000, 0.0010847400000000 ] - [ -0.0004975400000000, 0.0030355300000000, 0.0010828900000000 ] - [ 0.0002954100000000, 0.0030305400000000, 0.0010847600000000 ] - [ 0.0003585100000000, -0.0028895400000000, 0.0012001700000000 ] - [ 0.0003532400000000, -0.0031691100000000, 0.0009702800000000 ] - [ 0.0003551200000000, -0.0028388900000000, 0.0005092900000000 ] - [ 0.0003567400000000, -0.0032230100000000, 0.0016640100000000 ] - [ 0.0008818500000000, 0.0084749700000000, -0.0014738400000000 ] - [ 0.0008825700000000, 0.0078343700000000, -0.0005898000000000 ] - [ 0.0002272400000000, 0.0081005500000000, -0.0007611000000000 ] - [ 0.0002240300000000, 0.0082090300000000, -0.0012990200000000 ] - [ -0.0011373400000000, -0.0081410500000000, -0.0010034700000000 ] - [ 0.0003572000000000, -0.0081557700000000, -0.0010307600000000 ] - [ -0.0004442500000000, -0.0081581800000000, -0.0010277300000000 ] - [ 0.0003050500000000, -0.0081558900000000, -0.0010306700000000 ] - [ 0.0086453100000000, -0.0009728900000000, -0.0056441400000000 ] - [ -0.0007040700000000, -0.0002126900000000, -0.0019644100000000 ] - [ 0.0003114200000000, 0.0005064800000000, -0.0023737100000000 ] - [ -0.0003937600000000, -0.0000475100000000, -0.0018031300000000 ] - [ -0.0007035100000000, 0.0002123000000000, -0.0017949100000000 ] - [ 0.0089149200000000, 0.0010601100000000, 0.0021313100000000 ] - [ -0.0003946800000000, 0.0000479600000000, -0.0019559000000000 ] - [ 0.0003133100000000, -0.0005028200000000, -0.0013899100000000 ] - [ 0.0023610000000000, 0.0036989900000000, 0.0012251900000000 ] - [ -0.0004174400000000, 0.0037219400000000, 0.0012046600000000 ] - [ 0.0004314900000000, 0.0037202300000000, 0.0011987100000000 ] - [ -0.0003381100000000, 0.0037219200000000, 0.0012036700000000 ] - [ -0.0009906900000000, -0.0037567000000000, 0.0005943000000000 ] - [ -0.0009875200000000, -0.0036844100000000, 0.0018208600000000 ] - [ -0.0000870100000000, -0.0036975100000000, 0.0014141900000000 ] - [ -0.0000863500000000, -0.0037464800000000, 0.0009916500000000 ] - [ 0.0004492100000000, -0.0008198800000000, -0.0018648000000000 ] - [ -0.0005235100000000, 0.0000061100000000, -0.0018052800000000 ] - [ 0.0004987100000000, -0.0000767300000000, -0.0017728200000000 ] - [ -0.0005092300000000, -0.0000076500000000, -0.0019769100000000 ] - [ -0.0005247400000000, -0.0000060900000000, -0.0019514700000000 ] - [ 0.0004601500000000, 0.0008110600000000, -0.0018910600000000 ] - [ -0.0005086500000000, 0.0000072800000000, -0.0017826600000000 ] - [ 0.0004994300000000, 0.0000753200000000, -0.0019885800000000 ] - [ 0.0023000400000000, 0.0037282500000000, 0.0012101600000000 ] - [ -0.0006783700000000, 0.0037220700000000, 0.0012036400000000 ] - [ 0.0019010100000000, 0.0037211800000000, 0.0011961800000000 ] - [ -0.0003609900000000, 0.0037217900000000, 0.0012040900000000 ] - [ -0.0002564500000000, -0.0037165600000000, 0.0013307200000000 ] - [ -0.0002576100000000, -0.0037285100000000, 0.0010787900000000 ] - [ -0.0000497300000000, -0.0037877800000000, 0.0009930100000000 ] - [ -0.0000491300000000, -0.0036573000000000, 0.0014136400000000 ] - [ 0.0090233500000000, 0.0056243200000000, -0.0021724200000000 ] - [ -0.0006672300000000, 0.0055237500000000, -0.0023026400000000 ] - [ 0.0012143200000000, 0.0055249800000000, -0.0023062700000000 ] - [ -0.0006252000000000, 0.0055233600000000, -0.0023045700000000 ] - [ -0.0001945000000000, -0.0052251700000000, -0.0028603100000000 ] - [ -0.0001937700000000, -0.0058237600000000, -0.0017420600000000 ] - [ -0.0001851000000000, -0.0055533100000000, -0.0022178100000000 ] - [ -0.0001879500000000, -0.0054911800000000, -0.0023934100000000 ] - [ 0.0017220100000000, 0.0055064800000000, -0.0022970600000000 ] - [ -0.0005703800000000, 0.0055232900000000, -0.0023039800000000 ] - [ 0.0003826900000000, 0.0055234900000000, -0.0023084900000000 ] - [ -0.0004567300000000, 0.0055231800000000, -0.0023040200000000 ] - [ -0.0015379800000000, -0.0049603000000000, -0.0008713800000000 ] - [ -0.0015373500000000, -0.0060933900000000, -0.0037376800000000 ] - [ -0.0005511000000000, -0.0054876800000000, -0.0026740100000000 ] - [ -0.0005465500000000, -0.0055576500000000, -0.0019362200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013441300000000, 0.0043994600000000, 0.0025029600000000 ] - [ 0.0025367900000000, 0.0007136000000000, 0.0014680400000000 ] - [ 0.0023984300000000, 0.0009213300000000, 0.0014394100000000 ] - [ 0.0025093200000000, 0.0007008300000000, 0.0014590300000000 ] - [ 0.0001603000000000, -0.0005605000000000, 0.0003783400000000 ] - [ -0.0029925200000000, -0.0008397800000000, 0.0013672100000000 ] - [ -0.0021974000000000, -0.0007103900000000, 0.0017220600000000 ] - [ -0.0025237900000000, -0.0007139900000000, 0.0014779300000000 ] - [ -0.0013441300000000, 0.0043994600000000, 0.0025029600000000 ] - [ -0.0025367900000000, 0.0007136000000000, 0.0014680400000000 ] - [ -0.0023984300000000, 0.0009213300000000, 0.0014394100000000 ] - [ -0.0025093200000000, 0.0007008300000000, 0.0014590300000000 ] - [ 0.0029925200000000, -0.0008397800000000, 0.0013672100000000 ] - [ -0.0001603000000000, -0.0005605000000000, 0.0003783400000000 ] - [ 0.0025237900000000, -0.0007139900000000, 0.0014779300000000 ] - [ 0.0021974000000000, -0.0007103900000000, 0.0017220600000000 ] - [ 0.0000000000000000, -0.0760426100000000, -0.0418419500000000 ] - [ 0.0000000000000000, 0.0029004300000000, 0.0011098000000000 ] - [ 0.0000000000000000, 0.0027331600000000, 0.0010506900000000 ] - [ 0.0000000000000000, 0.0030055300000000, 0.0010887900000000 ] - [ -0.0003965000000000, -0.0030675600000000, 0.0010001600000000 ] - [ 0.0003965000000000, -0.0030675600000000, 0.0010001600000000 ] - [ -0.0000565900000000, -0.0030924800000000, 0.0011127900000000 ] - [ 0.0000565900000000, -0.0030924800000000, 0.0011127900000000 ] - [ -0.0001671900000000, 0.0084739700000000, -0.0011297500000000 ] - [ 0.0001671900000000, 0.0084739700000000, -0.0011297500000000 ] - [ -0.0000875400000000, 0.0083287800000000, -0.0010717700000000 ] - [ 0.0000875400000000, 0.0083287800000000, -0.0010717700000000 ] - [ 0.0000000000000000, 0.0004598800000000, 0.0018227100000000 ] - [ 0.0000000000000000, -0.0080681800000000, -0.0009527500000000 ] - [ 0.0000000000000000, -0.0080207800000000, -0.0009031400000000 ] - [ 0.0000000000000000, -0.0081482100000000, -0.0010085700000000 ] - [ 0.0028439700000000, 0.0002593400000000, 0.0028513800000000 ] - [ 0.0024565800000000, 0.0007030000000000, 0.0014929600000000 ] - [ 0.0027554900000000, 0.0004423000000000, 0.0009748600000000 ] - [ 0.0024915200000000, 0.0006920400000000, 0.0014626000000000 ] - [ -0.0031967900000000, -0.0004019100000000, 0.0012035300000000 ] - [ -0.0023184000000000, -0.0006488000000000, 0.0014399700000000 ] - [ -0.0027116100000000, -0.0006240700000000, 0.0016891400000000 ] - [ -0.0023933400000000, -0.0006999700000000, 0.0015060300000000 ] - [ -0.0028439700000000, 0.0002593400000000, 0.0028513800000000 ] - [ -0.0024565800000000, 0.0007030000000000, 0.0014929600000000 ] - [ -0.0027554900000000, 0.0004423000000000, 0.0009748600000000 ] - [ -0.0024915200000000, 0.0006920400000000, 0.0014626000000000 ] - [ 0.0023184000000000, -0.0006488000000000, 0.0014399700000000 ] - [ 0.0031967900000000, -0.0004019100000000, 0.0012035300000000 ] - [ 0.0023933400000000, -0.0006999700000000, 0.0015060300000000 ] - [ 0.0027116100000000, -0.0006240700000000, 0.0016891400000000 ] - [ 0.0000000000000000, 0.0046064800000000, 0.0003464100000000 ] - [ 0.0000000000000000, 0.0030743600000000, 0.0010787500000000 ] - [ 0.0000000000000000, 0.0045968000000000, 0.0007997500000000 ] - [ 0.0000000000000000, 0.0030743800000000, 0.0010815200000000 ] - [ 0.0001925200000000, -0.0029149400000000, 0.0011852500000000 ] - [ -0.0001925200000000, -0.0029149400000000, 0.0011852500000000 ] - [ 0.0001400400000000, -0.0029151100000000, 0.0008788300000000 ] - [ -0.0001400400000000, -0.0029151100000000, 0.0008788300000000 ] - [ -0.0005411000000000, 0.0075762200000000, -0.0009653000000000 ] - [ 0.0005411000000000, 0.0075762200000000, -0.0009653000000000 ] - [ 0.0000965200000000, 0.0079932300000000, -0.0009291900000000 ] - [ -0.0000965200000000, 0.0079932300000000, -0.0009291900000000 ] - [ 0.0000000000000000, -0.0055997800000000, 0.0035098200000000 ] - [ 0.0000000000000000, -0.0081805200000000, -0.0010439100000000 ] - [ 0.0000000000000000, -0.0078912800000000, -0.0025314900000000 ] - [ 0.0000000000000000, -0.0081901500000000, -0.0010465700000000 ] - [ 0.0001520100000000, 0.0023687700000000, -0.0016503100000000 ] - [ -0.0001168300000000, 0.0001346300000000, -0.0018538600000000 ] - [ 0.0002615800000000, 0.0005335400000000, -0.0018974900000000 ] - [ -0.0000016800000000, 0.0000667500000000, -0.0018896800000000 ] - [ 0.0001168300000000, 0.0001346300000000, -0.0018538600000000 ] - [ -0.0001520100000000, 0.0023687700000000, -0.0016503100000000 ] - [ 0.0000016800000000, 0.0000667500000000, -0.0018896800000000 ] - [ -0.0002615800000000, 0.0005335400000000, -0.0018974900000000 ] - [ 0.0000000000000000, 0.0088680100000000, -0.0020481600000000 ] - [ 0.0000000000000000, 0.0037571100000000, 0.0011646700000000 ] - [ 0.0000000000000000, 0.0036273300000000, 0.0009931500000000 ] - [ 0.0000000000000000, 0.0037321000000000, 0.0011855500000000 ] - [ -0.0002484800000000, -0.0033898000000000, 0.0010357400000000 ] - [ 0.0002484800000000, -0.0033898000000000, 0.0010357400000000 ] - [ -0.0001391600000000, -0.0036207100000000, 0.0011546900000000 ] - [ 0.0001391600000000, -0.0036207100000000, 0.0011546900000000 ] - [ -0.0012797200000000, -0.0012769400000000, -0.0023218800000000 ] - [ -0.0000047100000000, -0.0001319500000000, -0.0018993600000000 ] - [ 0.0000718500000000, -0.0002774800000000, -0.0018798300000000 ] - [ 0.0000457100000000, -0.0000509400000000, -0.0018551400000000 ] - [ 0.0000047100000000, -0.0001319500000000, -0.0018993600000000 ] - [ 0.0012797200000000, -0.0012769400000000, -0.0023218800000000 ] - [ -0.0000457100000000, -0.0000509400000000, -0.0018551400000000 ] - [ -0.0000718500000000, -0.0002774800000000, -0.0018798300000000 ] - [ 0.0000000000000000, 0.0073843300000000, 0.0016524000000000 ] - [ 0.0000000000000000, 0.0037025500000000, 0.0013468900000000 ] - [ 0.0000000000000000, 0.0034762400000000, 0.0005134000000000 ] - [ 0.0000000000000000, 0.0037017500000000, 0.0011899900000000 ] - [ 0.0005101800000000, -0.0038642000000000, 0.0010132000000000 ] - [ -0.0005101800000000, -0.0038642000000000, 0.0010132000000000 ] - [ 0.0001360700000000, -0.0038376100000000, 0.0013180600000000 ] - [ -0.0001360700000000, -0.0038376100000000, 0.0013180600000000 ] - [ 0.0000000000000000, 0.0534296200000000, 0.0373772800000000 ] - [ 0.0000000000000000, 0.0055471600000000, -0.0023713700000000 ] - [ 0.0000000000000000, 0.0056860000000000, -0.0019639800000000 ] - [ 0.0000000000000000, 0.0055051100000000, -0.0023173700000000 ] - [ 0.0005328200000000, -0.0057288500000000, -0.0024392400000000 ] - [ -0.0005328200000000, -0.0057288500000000, -0.0024392400000000 ] - [ 0.0002803400000000, -0.0055188600000000, -0.0024893100000000 ] - [ -0.0002803400000000, -0.0055188600000000, -0.0024893100000000 ] - [ 0.0000000000000000, 0.0037785500000000, -0.0036454500000000 ] - [ 0.0000000000000000, 0.0055247700000000, -0.0023405100000000 ] - [ 0.0000000000000000, 0.0044387500000000, -0.0018920000000000 ] - [ 0.0000000000000000, 0.0055212300000000, -0.0023044800000000 ] - [ -0.0007308000000000, -0.0049450200000000, -0.0010654500000000 ] - [ 0.0007308000000000, -0.0049450200000000, -0.0010654500000000 ] - [ -0.0002789100000000, -0.0054709800000000, -0.0023465700000000 ] - [ 0.0002789100000000, -0.0054709800000000, -0.0023465700000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0036030700000000, -0.0029719800000000, 0.0004372500000000 ] - [ 0.0024334500000000, 0.0006905400000000, 0.0014574700000000 ] - [ 0.0025695500000000, 0.0004819700000000, 0.0014834700000000 ] - [ 0.0024613000000000, 0.0007032900000000, 0.0014664800000000 ] - [ -0.0051369800000000, -0.0008408500000000, 0.0025522000000000 ] - [ -0.0019770600000000, -0.0005638800000000, 0.0015583100000000 ] - [ -0.0027716500000000, -0.0006945800000000, 0.0012041000000000 ] - [ -0.0024470200000000, -0.0006905900000000, 0.0014472400000000 ] - [ -0.0036030700000000, -0.0029719800000000, 0.0004372500000000 ] - [ -0.0024334500000000, 0.0006905400000000, 0.0014574700000000 ] - [ -0.0025695500000000, 0.0004819700000000, 0.0014834700000000 ] - [ -0.0024613000000000, 0.0007032900000000, 0.0014664800000000 ] - [ 0.0019770600000000, -0.0005638800000000, 0.0015583100000000 ] - [ 0.0051369800000000, -0.0008408500000000, 0.0025522000000000 ] - [ 0.0024470200000000, -0.0006905900000000, 0.0014472400000000 ] - [ 0.0027716500000000, -0.0006945800000000, 0.0012041000000000 ] - [ 0.0000000000000000, 0.0830543200000000, 0.0456749800000000 ] - [ 0.0000000000000000, 0.0031596200000000, 0.0010609700000000 ] - [ 0.0000000000000000, 0.0033243400000000, 0.0011191400000000 ] - [ 0.0000000000000000, 0.0030537700000000, 0.0010814400000000 ] - [ 0.0003985000000000, -0.0029950600000000, 0.0011716700000000 ] - [ -0.0003985000000000, -0.0029950600000000, 0.0011716700000000 ] - [ 0.0000560500000000, -0.0029679900000000, 0.0010570100000000 ] - [ -0.0000560500000000, -0.0029679900000000, 0.0010570100000000 ] - [ 0.0001652800000000, 0.0078402900000000, -0.0009295400000000 ] - [ -0.0001652800000000, 0.0078402900000000, -0.0009295400000000 ] - [ 0.0000871400000000, 0.0079853700000000, -0.0009889500000000 ] - [ -0.0000871400000000, 0.0079853700000000, -0.0009889500000000 ] - [ 0.0000000000000000, -0.0169298900000000, -0.0039084800000000 ] - [ 0.0000000000000000, -0.0082465900000000, -0.0011071900000000 ] - [ 0.0000000000000000, -0.0082911500000000, -0.0011583500000000 ] - [ 0.0000000000000000, -0.0081658400000000, -0.0010516900000000 ] - [ 0.0021182200000000, 0.0011520700000000, 0.0000613900000000 ] - [ 0.0025135300000000, 0.0007013000000000, 0.0014325100000000 ] - [ 0.0022140500000000, 0.0009655100000000, 0.0019457200000000 ] - [ 0.0024789400000000, 0.0007122700000000, 0.0014627900000000 ] - [ -0.0017796100000000, -0.0010039000000000, 0.0017215700000000 ] - [ -0.0026508000000000, -0.0007557800000000, 0.0014859400000000 ] - [ -0.0022591600000000, -0.0007821700000000, 0.0012345000000000 ] - [ -0.0025769800000000, -0.0007047200000000, 0.0014193300000000 ] - [ -0.0021182200000000, 0.0011520700000000, 0.0000613900000000 ] - [ -0.0025135300000000, 0.0007013000000000, 0.0014325100000000 ] - [ -0.0022140500000000, 0.0009655100000000, 0.0019457200000000 ] - [ -0.0024789400000000, 0.0007122700000000, 0.0014627900000000 ] - [ 0.0026508000000000, -0.0007557800000000, 0.0014859400000000 ] - [ 0.0017796100000000, -0.0010039000000000, 0.0017215700000000 ] - [ 0.0025769800000000, -0.0007047200000000, 0.0014193300000000 ] - [ 0.0022591600000000, -0.0007821700000000, 0.0012345000000000 ] - [ 0.0000000000000000, 0.0014653400000000, 0.0018104000000000 ] - [ 0.0000000000000000, 0.0029853800000000, 0.0010914800000000 ] - [ 0.0000000000000000, 0.0014557200000000, 0.0013723500000000 ] - [ 0.0000000000000000, 0.0029855500000000, 0.0010889600000000 ] - [ -0.0001915400000000, -0.0031434800000000, 0.0009846700000000 ] - [ 0.0001915400000000, -0.0031434800000000, 0.0009846700000000 ] - [ -0.0001396200000000, -0.0031436100000000, 0.0012913600000000 ] - [ 0.0001396200000000, -0.0031436100000000, 0.0012913600000000 ] - [ 0.0005431100000000, 0.0087390000000000, -0.0010947200000000 ] - [ -0.0005431100000000, 0.0087390000000000, -0.0010947200000000 ] - [ -0.0000966900000000, 0.0083199200000000, -0.0011303800000000 ] - [ 0.0000966900000000, 0.0083199200000000, -0.0011303800000000 ] - [ 0.0000000000000000, -0.0107247900000000, -0.0055146500000000 ] - [ 0.0000000000000000, -0.0081342700000000, -0.0010161700000000 ] - [ 0.0000000000000000, -0.0084289200000000, 0.0004653500000000 ] - [ 0.0000000000000000, -0.0081242600000000, -0.0010135500000000 ] - [ -0.0001481100000000, -0.0023597300000000, -0.0021110800000000 ] - [ 0.0001176600000000, -0.0001349500000000, -0.0019095300000000 ] - [ -0.0002600300000000, -0.0005309800000000, -0.0018656900000000 ] - [ 0.0000014000000000, -0.0000670600000000, -0.0018739600000000 ] - [ -0.0001176600000000, -0.0001349500000000, -0.0019095300000000 ] - [ 0.0001481100000000, -0.0023597300000000, -0.0021110800000000 ] - [ -0.0000014000000000, -0.0000670600000000, -0.0018739600000000 ] - [ 0.0002600300000000, -0.0005309800000000, -0.0018656900000000 ] - [ 0.0000000000000000, -0.0010536500000000, 0.0042043100000000 ] - [ 0.0000000000000000, 0.0036878800000000, 0.0012440600000000 ] - [ 0.0000000000000000, 0.0038199600000000, 0.0014206800000000 ] - [ 0.0000000000000000, 0.0037124000000000, 0.0012241500000000 ] - [ 0.0002448300000000, -0.0040556100000000, 0.0013727000000000 ] - [ -0.0002448300000000, -0.0040556100000000, 0.0013727000000000 ] - [ 0.0001384100000000, -0.0038238800000000, 0.0012554500000000 ] - [ -0.0001384100000000, -0.0038238800000000, 0.0012554500000000 ] - [ 0.0012946600000000, 0.0012693600000000, -0.0014353900000000 ] - [ 0.0000046500000000, 0.0001313300000000, -0.0018638300000000 ] - [ -0.0000707800000000, 0.0002752200000000, -0.0018835200000000 ] - [ -0.0000454400000000, 0.0000507800000000, -0.0019079300000000 ] - [ -0.0000046500000000, 0.0001313300000000, -0.0018638300000000 ] - [ -0.0012946600000000, 0.0012693600000000, -0.0014353900000000 ] - [ 0.0000454400000000, 0.0000507800000000, -0.0019079300000000 ] - [ 0.0000707800000000, 0.0002752200000000, -0.0018835200000000 ] - [ 0.0000000000000000, -0.0001504700000000, 0.0009041200000000 ] - [ 0.0000000000000000, 0.0037418500000000, 0.0010625600000000 ] - [ 0.0000000000000000, 0.0039648500000000, 0.0018958700000000 ] - [ 0.0000000000000000, 0.0037425100000000, 0.0012188100000000 ] - [ -0.0005076100000000, -0.0035796600000000, 0.0013951000000000 ] - [ 0.0005076100000000, -0.0035796600000000, 0.0013951000000000 ] - [ -0.0001344200000000, -0.0036083700000000, 0.0010917900000000 ] - [ 0.0001344200000000, -0.0036083700000000, 0.0010917900000000 ] - [ 0.0000000000000000, -0.0434181200000000, -0.0435690200000000 ] - [ 0.0000000000000000, 0.0055035300000000, -0.0022357000000000 ] - [ 0.0000000000000000, 0.0053627600000000, -0.0026387100000000 ] - [ 0.0000000000000000, 0.0055496200000000, -0.0022903800000000 ] - [ -0.0005290500000000, -0.0053172100000000, -0.0021716800000000 ] - [ 0.0005290500000000, -0.0053172100000000, -0.0021716800000000 ] - [ -0.0002797200000000, -0.0055303400000000, -0.0021169400000000 ] - [ 0.0002797200000000, -0.0055303400000000, -0.0021169400000000 ] - [ 0.0000000000000000, 0.0072825000000000, -0.0009720200000000 ] - [ 0.0000000000000000, 0.0055265500000000, -0.0022667500000000 ] - [ 0.0000000000000000, 0.0066142600000000, -0.0027069200000000 ] - [ 0.0000000000000000, 0.0055348900000000, -0.0023036300000000 ] - [ 0.0007256500000000, -0.0061043500000000, -0.0035405700000000 ] - [ -0.0007256500000000, -0.0061043500000000, -0.0035405700000000 ] - [ 0.0002773400000000, -0.0055773100000000, -0.0022595400000000 ] - [ -0.0002773400000000, -0.0055773100000000, -0.0022595400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022430100000000, 0.0020118700000000, 0.0005192600000000 ] - [ 0.0024993000000000, 0.0007274200000000, 0.0014115700000000 ] - [ 0.0026142800000000, 0.0005300100000000, 0.0020991900000000 ] - [ 0.0024593500000000, 0.0006849000000000, 0.0015162400000000 ] - [ -0.0039981600000000, -0.0013949900000000, 0.0008239700000000 ] - [ -0.0021369800000000, -0.0007040000000000, 0.0012852000000000 ] - [ -0.0020236600000000, -0.0006579900000000, 0.0023087100000000 ] - [ -0.0026360000000000, -0.0007003700000000, 0.0016463900000000 ] - [ -0.0022430100000000, 0.0020118700000000, 0.0005192600000000 ] - [ -0.0024993000000000, 0.0007274200000000, 0.0014115700000000 ] - [ -0.0026142800000000, 0.0005300100000000, 0.0020991900000000 ] - [ -0.0024593500000000, 0.0006849000000000, 0.0015162400000000 ] - [ 0.0021369800000000, -0.0007040000000000, 0.0012852000000000 ] - [ 0.0039981600000000, -0.0013949900000000, 0.0008239700000000 ] - [ 0.0026360000000000, -0.0007003700000000, 0.0016463900000000 ] - [ 0.0020236600000000, -0.0006579900000000, 0.0023087100000000 ] - [ 0.0000000000000000, -0.0399397700000000, -0.0699486100000000 ] - [ 0.0000000000000000, 0.0030543000000000, 0.0009533700000000 ] - [ 0.0000000000000000, 0.0029982100000000, 0.0017955200000000 ] - [ 0.0000000000000000, 0.0030335900000000, 0.0011935600000000 ] - [ -0.0001791500000000, -0.0029442200000000, 0.0005247600000000 ] - [ 0.0001791500000000, -0.0029442200000000, 0.0005247600000000 ] - [ 0.0000572900000000, -0.0030572000000000, 0.0013425800000000 ] - [ -0.0000572900000000, -0.0030572000000000, 0.0013425800000000 ] - [ 0.0000572700000000, 0.0081134200000000, -0.0014499600000000 ] - [ -0.0000572700000000, 0.0081134200000000, -0.0014499600000000 ] - [ -0.0000114600000000, 0.0081781100000000, -0.0006921700000000 ] - [ 0.0000114600000000, 0.0081781100000000, -0.0006921700000000 ] - [ 0.0000000000000000, -0.0078282100000000, -0.0030794400000000 ] - [ 0.0000000000000000, -0.0081983000000000, -0.0011843800000000 ] - [ 0.0000000000000000, -0.0081822000000000, -0.0001540900000000 ] - [ 0.0000000000000000, -0.0081644500000000, -0.0008902900000000 ] - [ 0.0037581300000000, 0.0034674900000000, 0.0036348500000000 ] - [ 0.0024316500000000, 0.0007004900000000, 0.0013387400000000 ] - [ 0.0021755400000000, 0.0005635200000000, 0.0027639600000000 ] - [ 0.0025405600000000, 0.0006906300000000, 0.0016027800000000 ] - [ -0.0018952300000000, -0.0008533500000000, 0.0012904400000000 ] - [ -0.0026311100000000, -0.0006790800000000, 0.0012521100000000 ] - [ -0.0026817300000000, -0.0005507800000000, 0.0019087000000000 ] - [ -0.0023930500000000, -0.0006772600000000, 0.0016048800000000 ] - [ -0.0037581300000000, 0.0034674900000000, 0.0036348500000000 ] - [ -0.0024316500000000, 0.0007004900000000, 0.0013387400000000 ] - [ -0.0021755400000000, 0.0005635200000000, 0.0027639600000000 ] - [ -0.0025405600000000, 0.0006906300000000, 0.0016027800000000 ] - [ 0.0026311100000000, -0.0006790800000000, 0.0012521100000000 ] - [ 0.0018952300000000, -0.0008533500000000, 0.0012904400000000 ] - [ 0.0023930500000000, -0.0006772600000000, 0.0016048800000000 ] - [ 0.0026817300000000, -0.0005507800000000, 0.0019087000000000 ] - [ 0.0000000000000000, 0.0027392900000000, 0.0017172100000000 ] - [ 0.0000000000000000, 0.0030261000000000, 0.0010891500000000 ] - [ 0.0000000000000000, 0.0022882300000000, 0.0017173500000000 ] - [ 0.0000000000000000, 0.0030234800000000, 0.0010891100000000 ] - [ 0.0005733900000000, -0.0028259700000000, 0.0011693400000000 ] - [ -0.0005733900000000, -0.0028259700000000, 0.0011693400000000 ] - [ -0.0001140400000000, -0.0031308300000000, 0.0011688800000000 ] - [ 0.0001140400000000, -0.0031308300000000, 0.0011688800000000 ] - [ -0.0008958300000000, 0.0076583100000000, -0.0007011300000000 ] - [ 0.0008958300000000, 0.0076583100000000, -0.0007011300000000 ] - [ 0.0003843000000000, 0.0080811900000000, -0.0008888600000000 ] - [ -0.0003843000000000, 0.0080811900000000, -0.0008888600000000 ] - [ 0.0000000000000000, -0.0037131900000000, 0.0035265200000000 ] - [ 0.0000000000000000, -0.0081372400000000, -0.0010346600000000 ] - [ 0.0000000000000000, -0.0090056300000000, 0.0004328800000000 ] - [ 0.0000000000000000, -0.0081609900000000, -0.0010144800000000 ] - [ -0.0030684100000000, 0.0008783100000000, 0.0015556600000000 ] - [ -0.0001750800000000, -0.0001144500000000, -0.0018195000000000 ] - [ -0.0004671000000000, 0.0003655200000000, -0.0026993700000000 ] - [ 0.0001350500000000, 0.0000557800000000, -0.0019496600000000 ] - [ 0.0001750800000000, -0.0001144500000000, -0.0018195000000000 ] - [ 0.0030684100000000, 0.0008783100000000, 0.0015556600000000 ] - [ -0.0001350500000000, 0.0000557800000000, -0.0019496600000000 ] - [ 0.0004671000000000, 0.0003655200000000, -0.0026993700000000 ] - [ 0.0000000000000000, -0.0010354600000000, 0.0073459400000000 ] - [ 0.0000000000000000, 0.0037035300000000, 0.0013427000000000 ] - [ 0.0000000000000000, 0.0037873300000000, 0.0003306900000000 ] - [ 0.0000000000000000, 0.0037259200000000, 0.0010844300000000 ] - [ -0.0007201600000000, -0.0038057800000000, 0.0022018600000000 ] - [ 0.0007201600000000, -0.0038057800000000, 0.0022018600000000 ] - [ 0.0000996700000000, -0.0036309100000000, 0.0005864700000000 ] - [ -0.0000996700000000, -0.0036309100000000, 0.0005864700000000 ] - [ -0.0005226400000000, -0.0007331800000000, -0.0006509200000000 ] - [ 0.0001367700000000, 0.0000397600000000, -0.0016242200000000 ] - [ 0.0002406200000000, 0.0000923600000000, -0.0024927500000000 ] - [ -0.0000502500000000, -0.0000146200000000, -0.0020439500000000 ] - [ -0.0001367700000000, 0.0000397600000000, -0.0016242200000000 ] - [ 0.0005226400000000, -0.0007331800000000, -0.0006509200000000 ] - [ 0.0000502500000000, -0.0000146200000000, -0.0020439500000000 ] - [ -0.0002406200000000, 0.0000923600000000, -0.0024927500000000 ] - [ 0.0000000000000000, 0.0038641400000000, 0.0021901900000000 ] - [ 0.0000000000000000, 0.0037447200000000, 0.0011794000000000 ] - [ 0.0000000000000000, 0.0033630400000000, -0.0010571100000000 ] - [ 0.0000000000000000, 0.0037176600000000, 0.0011822200000000 ] - [ 0.0002445900000000, -0.0037724800000000, 0.0012982900000000 ] - [ -0.0002445900000000, -0.0037724800000000, 0.0012982900000000 ] - [ -0.0001853900000000, -0.0038046100000000, 0.0009426500000000 ] - [ 0.0001853900000000, -0.0038046100000000, 0.0009426500000000 ] - [ 0.0000000000000000, 0.0442466600000000, 0.0460938500000000 ] - [ 0.0000000000000000, 0.0055289100000000, -0.0020187100000000 ] - [ 0.0000000000000000, 0.0053954800000000, -0.0037121400000000 ] - [ 0.0000000000000000, 0.0054883900000000, -0.0025631100000000 ] - [ -0.0004710700000000, -0.0056055900000000, -0.0015025700000000 ] - [ 0.0004710700000000, -0.0056055900000000, -0.0015025700000000 ] - [ 0.0002336500000000, -0.0054924100000000, -0.0028286800000000 ] - [ -0.0002336500000000, -0.0054924100000000, -0.0028286800000000 ] - [ 0.0000000000000000, 0.0045811500000000, -0.0014737700000000 ] - [ 0.0000000000000000, 0.0055159100000000, -0.0022667700000000 ] - [ 0.0000000000000000, 0.0062574200000000, -0.0035194700000000 ] - [ 0.0000000000000000, 0.0055352000000000, -0.0023465600000000 ] - [ 0.0004689100000000, -0.0053308500000000, -0.0027167000000000 ] - [ -0.0004689100000000, -0.0053308500000000, -0.0027167000000000 ] - [ -0.0006404400000000, -0.0054848200000000, -0.0027372800000000 ] - [ 0.0006404400000000, -0.0054848200000000, -0.0027372800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0027370700000000, -0.0006326400000000, 0.0024063100000000 ] - [ 0.0024703900000000, 0.0006767900000000, 0.0015143100000000 ] - [ 0.0023557400000000, 0.0008758900000000, 0.0008176200000000 ] - [ 0.0025108300000000, 0.0007195100000000, 0.0014087800000000 ] - [ -0.0009549500000000, -0.0000032600000000, 0.0020929800000000 ] - [ -0.0028362900000000, -0.0007013700000000, 0.0016411400000000 ] - [ -0.0029512400000000, -0.0007472400000000, 0.0006085500000000 ] - [ -0.0023327200000000, -0.0007044500000000, 0.0012773700000000 ] - [ -0.0027370700000000, -0.0006326400000000, 0.0024063100000000 ] - [ -0.0024703900000000, 0.0006767900000000, 0.0015143100000000 ] - [ -0.0023557400000000, 0.0008758900000000, 0.0008176200000000 ] - [ -0.0025108300000000, 0.0007195100000000, 0.0014087800000000 ] - [ 0.0028362900000000, -0.0007013700000000, 0.0016411400000000 ] - [ 0.0009549500000000, -0.0000032600000000, 0.0020929800000000 ] - [ 0.0023327200000000, -0.0007044500000000, 0.0012773700000000 ] - [ 0.0029512400000000, -0.0007472400000000, 0.0006085500000000 ] - [ 0.0000000000000000, 0.0475806200000000, 0.0733440800000000 ] - [ 0.0000000000000000, 0.0030052000000000, 0.0012187800000000 ] - [ 0.0000000000000000, 0.0030664800000000, 0.0003687100000000 ] - [ 0.0000000000000000, 0.0030261400000000, 0.0009761300000000 ] - [ 0.0001821000000000, -0.0031155300000000, 0.0016477400000000 ] - [ -0.0001821000000000, -0.0031155300000000, 0.0016477400000000 ] - [ -0.0000571600000000, -0.0030012800000000, 0.0008255700000000 ] - [ 0.0000571600000000, -0.0030012800000000, 0.0008255700000000 ] - [ -0.0000560600000000, 0.0081998000000000, -0.0006053600000000 ] - [ 0.0000560600000000, 0.0081998000000000, -0.0006053600000000 ] - [ 0.0000124600000000, 0.0081350000000000, -0.0013718700000000 ] - [ -0.0000124600000000, 0.0081350000000000, -0.0013718700000000 ] - [ 0.0000000000000000, -0.0085151000000000, 0.0010359400000000 ] - [ 0.0000000000000000, -0.0081161700000000, -0.0008743300000000 ] - [ 0.0000000000000000, -0.0081349200000000, -0.0019147500000000 ] - [ 0.0000000000000000, -0.0081503700000000, -0.0011710600000000 ] - [ 0.0011480000000000, -0.0021227200000000, -0.0007820800000000 ] - [ 0.0025391200000000, 0.0007039100000000, 0.0015878900000000 ] - [ 0.0027946100000000, 0.0008442200000000, 0.0001603000000000 ] - [ 0.0024298600000000, 0.0007137300000000, 0.0013219200000000 ] - [ -0.0030741600000000, -0.0005518900000000, 0.0016389900000000 ] - [ -0.0023388700000000, -0.0007254400000000, 0.0016751900000000 ] - [ -0.0022801200000000, -0.0008547700000000, 0.0010113800000000 ] - [ -0.0025794100000000, -0.0007270000000000, 0.0013190000000000 ] - [ -0.0011480000000000, -0.0021227200000000, -0.0007820800000000 ] - [ -0.0025391200000000, 0.0007039100000000, 0.0015878900000000 ] - [ -0.0027946100000000, 0.0008442200000000, 0.0001603000000000 ] - [ -0.0024298600000000, 0.0007137300000000, 0.0013219200000000 ] - [ 0.0023388700000000, -0.0007254400000000, 0.0016751900000000 ] - [ 0.0030741600000000, -0.0005518900000000, 0.0016389900000000 ] - [ 0.0025794100000000, -0.0007270000000000, 0.0013190000000000 ] - [ 0.0022801200000000, -0.0008547700000000, 0.0010113800000000 ] - [ 0.0000000000000000, 0.0033117500000000, 0.0004561300000000 ] - [ 0.0000000000000000, 0.0030332900000000, 0.0010816700000000 ] - [ 0.0000000000000000, 0.0037521700000000, 0.0004561500000000 ] - [ 0.0000000000000000, 0.0030361400000000, 0.0010817100000000 ] - [ -0.0005812300000000, -0.0032382600000000, 0.0009996400000000 ] - [ 0.0005812300000000, -0.0032382600000000, 0.0009996400000000 ] - [ 0.0001160200000000, -0.0029299600000000, 0.0009991400000000 ] - [ -0.0001160200000000, -0.0029299600000000, 0.0009991400000000 ] - [ 0.0008941800000000, 0.0086534600000000, -0.0013581200000000 ] - [ -0.0008941800000000, 0.0086534600000000, -0.0013581200000000 ] - [ -0.0003899400000000, 0.0082353400000000, -0.0011738000000000 ] - [ 0.0003899400000000, 0.0082353400000000, -0.0011738000000000 ] - [ 0.0000000000000000, -0.0126023900000000, -0.0055660700000000 ] - [ 0.0000000000000000, -0.0081771600000000, -0.0010253900000000 ] - [ 0.0000000000000000, -0.0072918600000000, -0.0024992300000000 ] - [ 0.0000000000000000, -0.0081529600000000, -0.0010456300000000 ] - [ 0.0028955600000000, -0.0008363300000000, -0.0052484200000000 ] - [ 0.0001756000000000, 0.0001142300000000, -0.0019436000000000 ] - [ 0.0004708100000000, -0.0003739400000000, -0.0010555800000000 ] - [ -0.0001366500000000, -0.0000572500000000, -0.0018136000000000 ] - [ -0.0001756000000000, 0.0001142300000000, -0.0019436000000000 ] - [ -0.0028955600000000, -0.0008363300000000, -0.0052484200000000 ] - [ 0.0001366500000000, -0.0000572500000000, -0.0018136000000000 ] - [ -0.0004708100000000, -0.0003739400000000, -0.0010555800000000 ] - [ 0.0000000000000000, 0.0086497400000000, -0.0050363500000000 ] - [ 0.0000000000000000, 0.0037410700000000, 0.0010649700000000 ] - [ 0.0000000000000000, 0.0036652900000000, 0.0021078400000000 ] - [ 0.0000000000000000, 0.0037180100000000, 0.0013262700000000 ] - [ 0.0007276500000000, -0.0036404200000000, 0.0001962200000000 ] - [ -0.0007276500000000, -0.0036404200000000, 0.0001962200000000 ] - [ -0.0000992000000000, -0.0038137900000000, 0.0018262200000000 ] - [ 0.0000992000000000, -0.0038137900000000, 0.0018262200000000 ] - [ 0.0005295900000000, 0.0007501500000000, -0.0031265100000000 ] - [ -0.0001381200000000, -0.0000394300000000, -0.0021422700000000 ] - [ -0.0002415500000000, -0.0000893500000000, -0.0012655500000000 ] - [ 0.0000515800000000, 0.0000157800000000, -0.0017181100000000 ] - [ 0.0001381200000000, -0.0000394300000000, -0.0021422700000000 ] - [ -0.0005295900000000, 0.0007501500000000, -0.0031265100000000 ] - [ -0.0000515800000000, 0.0000157800000000, -0.0017181100000000 ] - [ 0.0002415500000000, -0.0000893500000000, -0.0012655500000000 ] - [ 0.0000000000000000, 0.0034560600000000, 0.0002854400000000 ] - [ 0.0000000000000000, 0.0036995200000000, 0.0012307000000000 ] - [ 0.0000000000000000, 0.0040883700000000, 0.0034936300000000 ] - [ 0.0000000000000000, 0.0037265300000000, 0.0012266700000000 ] - [ -0.0002494000000000, -0.0036726200000000, 0.0011110900000000 ] - [ 0.0002494000000000, -0.0036726200000000, 0.0011110900000000 ] - [ 0.0001856100000000, -0.0036384400000000, 0.0014685800000000 ] - [ -0.0001856100000000, -0.0036384400000000, 0.0014685800000000 ] - [ 0.0000000000000000, -0.0347880900000000, -0.0519190800000000 ] - [ 0.0000000000000000, 0.0055240300000000, -0.0025924100000000 ] - [ 0.0000000000000000, 0.0056480000000000, -0.0008884100000000 ] - [ 0.0000000000000000, 0.0055685500000000, -0.0020441100000000 ] - [ 0.0004701100000000, -0.0054452500000000, -0.0031103200000000 ] - [ -0.0004701100000000, -0.0054452500000000, -0.0031103200000000 ] - [ -0.0002384200000000, -0.0055605300000000, -0.0017715100000000 ] - [ 0.0002384200000000, -0.0055605300000000, -0.0017715100000000 ] - [ 0.0000000000000000, 0.0065179400000000, -0.0031477500000000 ] - [ 0.0000000000000000, 0.0055355700000000, -0.0023406400000000 ] - [ 0.0000000000000000, 0.0047803300000000, -0.0010769800000000 ] - [ 0.0000000000000000, 0.0055180900000000, -0.0022608900000000 ] - [ -0.0004729300000000, -0.0057109000000000, -0.0018829700000000 ] - [ 0.0004729300000000, -0.0057109000000000, -0.0018829700000000 ] - [ 0.0006505900000000, -0.0055636400000000, -0.0018621300000000 ] - [ -0.0006505900000000, -0.0055636400000000, -0.0018621300000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0064293000000000, -0.0004090900000000, 0.0041206900000000 ] - [ 0.0036498100000000, 0.0007036600000000, 0.0013505900000000 ] - [ 0.0024642700000000, 0.0007697100000000, 0.0009885900000000 ] - [ 0.0028097600000000, 0.0007729600000000, 0.0017017100000000 ] - [ -0.0030543300000000, 0.0001508000000000, 0.0019333000000000 ] - [ -0.0019869800000000, -0.0006988500000000, 0.0013895000000000 ] - [ -0.0029589900000000, -0.0008281600000000, 0.0015361500000000 ] - [ -0.0021412900000000, -0.0006856200000000, 0.0014825500000000 ] - [ -0.0013139000000000, 0.0007019900000000, 0.0015741800000000 ] - [ 0.0014237600000000, 0.0017993700000000, -0.0011721400000000 ] - [ -0.0021610900000000, 0.0006309000000000, 0.0012221700000000 ] - [ -0.0025015900000000, 0.0006340000000000, 0.0019368300000000 ] - [ 0.0019142400000000, -0.0015594900000000, 0.0009905900000000 ] - [ 0.0029829700000000, -0.0007054000000000, 0.0015359300000000 ] - [ 0.0020125300000000, -0.0005763400000000, 0.0013882600000000 ] - [ 0.0028284900000000, -0.0007185600000000, 0.0014423400000000 ] - [ 0.0001037300000000, 0.0028640700000000, 0.0011421900000000 ] - [ 0.0001059000000000, 0.0031965500000000, 0.0010289300000000 ] - [ 0.0000292300000000, 0.0029426100000000, 0.0010732200000000 ] - [ 0.0000307800000000, 0.0031171700000000, 0.0010970700000000 ] - [ -0.0019816600000000, -0.0030117400000000, 0.0010882100000000 ] - [ 0.0004974400000000, -0.0030301500000000, 0.0010848300000000 ] - [ -0.0004372400000000, -0.0030298600000000, 0.0010844000000000 ] - [ 0.0003319400000000, -0.0030296900000000, 0.0010852400000000 ] - [ -0.0535363400000000, 0.0078169500000000, -0.0005995400000000 ] - [ 0.0006228100000000, 0.0081577700000000, -0.0010305500000000 ] - [ -0.0003408900000000, 0.0081572600000000, -0.0010305400000000 ] - [ 0.0003421700000000, 0.0081574600000000, -0.0010300200000000 ] - [ 0.0008765300000000, -0.0076128900000000, -0.0006545800000000 ] - [ 0.0008745800000000, -0.0086990300000000, -0.0014026300000000 ] - [ 0.0000033600000000, -0.0080190200000000, -0.0009892100000000 ] - [ 0.0000046600000000, -0.0082945800000000, -0.0010716100000000 ] - [ 0.0025174500000000, 0.0015759200000000, 0.0010625000000000 ] - [ 0.0028744200000000, 0.0006325900000000, 0.0016058200000000 ] - [ 0.0022722300000000, 0.0006579200000000, 0.0015647900000000 ] - [ 0.0027208000000000, 0.0007956800000000, 0.0013868800000000 ] - [ -0.0026783600000000, -0.0040163800000000, -0.0025640400000000 ] - [ -0.0019117600000000, -0.0006586100000000, 0.0014639200000000 ] - [ -0.0033028300000000, -0.0006419000000000, 0.0013486400000000 ] - [ -0.0020347100000000, -0.0007051300000000, 0.0014235100000000 ] - [ -0.0020955900000000, 0.0007729600000000, 0.0013189500000000 ] - [ -0.0024515900000000, -0.0001608800000000, 0.0018612500000000 ] - [ -0.0022504600000000, 0.0006082900000000, 0.0015392100000000 ] - [ -0.0026945700000000, 0.0007467900000000, 0.0013599100000000 ] - [ 0.0022947900000000, 0.0026081900000000, 0.0054800600000000 ] - [ 0.0030582700000000, -0.0007460200000000, 0.0014607400000000 ] - [ 0.0016749800000000, -0.0007611700000000, 0.0015696400000000 ] - [ 0.0029349900000000, -0.0006990300000000, 0.0015021900000000 ] - [ 0.0008828300000000, 0.0024844300000000, 0.0001875400000000 ] - [ 0.0008815300000000, 0.0035685900000000, 0.0019774800000000 ] - [ 0.0002249300000000, 0.0031267100000000, 0.0014729700000000 ] - [ 0.0002263900000000, 0.0029335900000000, 0.0006985900000000 ] - [ -0.0011370900000000, -0.0030389200000000, 0.0010973800000000 ] - [ 0.0003572200000000, -0.0030295300000000, 0.0010848200000000 ] - [ -0.0004442100000000, -0.0030311700000000, 0.0010830500000000 ] - [ 0.0003049700000000, -0.0030296500000000, 0.0010852600000000 ] - [ -0.0004651100000000, 0.0081586200000000, -0.0010329600000000 ] - [ 0.0003566800000000, 0.0081574700000000, -0.0010298200000000 ] - [ -0.0004651100000000, 0.0081586400000000, -0.0010292300000000 ] - [ 0.0003565200000000, 0.0081574500000000, -0.0010304100000000 ] - [ 0.0004444100000000, -0.0087608200000000, -0.0000906700000000 ] - [ 0.0004435800000000, -0.0075604600000000, -0.0019603100000000 ] - [ 0.0004417900000000, -0.0083252100000000, -0.0014418800000000 ] - [ 0.0004463300000000, -0.0079888500000000, -0.0006184500000000 ] - [ 0.0008864600000000, 0.0007144900000000, -0.0021501500000000 ] - [ -0.0006505400000000, -0.0002515500000000, -0.0018484600000000 ] - [ 0.0004031600000000, 0.0006698200000000, -0.0010613300000000 ] - [ -0.0004697000000000, -0.0000876200000000, -0.0019965000000000 ] - [ 0.0008715300000000, -0.0007112900000000, -0.0016083700000000 ] - [ -0.0006510000000000, 0.0002529100000000, -0.0019144300000000 ] - [ 0.0003998000000000, -0.0006727500000000, -0.0027026700000000 ] - [ -0.0004681400000000, 0.0000877000000000, -0.0017659600000000 ] - [ -0.0008545600000000, 0.0041177500000000, 0.0017343300000000 ] - [ -0.0008572900000000, 0.0033295300000000, 0.0006790800000000 ] - [ 0.0000021300000000, 0.0036721400000000, 0.0010618600000000 ] - [ -0.0000021200000000, 0.0037708200000000, 0.0013455100000000 ] - [ 0.0010043500000000, -0.0037325800000000, 0.0012007600000000 ] - [ -0.0004742900000000, -0.0037219500000000, 0.0012047000000000 ] - [ 0.0002930700000000, -0.0037221600000000, 0.0012057000000000 ] - [ -0.0003448500000000, -0.0037218800000000, 0.0012041600000000 ] - [ 0.0184053800000000, 0.0038318300000000, -0.0124770000000000 ] - [ -0.0007693100000000, 0.0000007100000000, -0.0019411700000000 ] - [ 0.0004520300000000, -0.0000605300000000, -0.0019247000000000 ] - [ -0.0004602200000000, 0.0000103300000000, -0.0018302600000000 ] - [ 0.0177674900000000, -0.0036094200000000, 0.0082685500000000 ] - [ -0.0007704600000000, -0.0000008900000000, -0.0018209000000000 ] - [ 0.0004482900000000, 0.0000623400000000, -0.0018369500000000 ] - [ -0.0004597000000000, -0.0000103500000000, -0.0019328900000000 ] - [ -0.0000324300000000, 0.0035517900000000, 0.0009259100000000 ] - [ -0.0000365100000000, 0.0038918200000000, 0.0014821800000000 ] - [ -0.0001009100000000, 0.0036004300000000, 0.0016188600000000 ] - [ -0.0001012500000000, 0.0038429400000000, 0.0007928300000000 ] - [ 0.0011275100000000, -0.0036871600000000, 0.0011550700000000 ] - [ -0.0007263200000000, -0.0037219500000000, 0.0012036300000000 ] - [ 0.0016046700000000, -0.0037207900000000, 0.0012019500000000 ] - [ -0.0004536000000000, -0.0037219200000000, 0.0012046200000000 ] - [ -0.0004044100000000, 0.0050688000000000, -0.0020630800000000 ] - [ -0.0004025600000000, 0.0059736600000000, -0.0025444900000000 ] - [ 0.0000377300000000, 0.0056028200000000, -0.0022873900000000 ] - [ 0.0000344000000000, 0.0054441100000000, -0.0023191400000000 ] - [ 0.0083618100000000, -0.0054068900000000, -0.0022575500000000 ] - [ -0.0008082100000000, -0.0055242800000000, -0.0023031300000000 ] - [ 0.0007157700000000, -0.0055238000000000, -0.0023007700000000 ] - [ -0.0006488900000000, -0.0055242900000000, -0.0023040300000000 ] - [ -0.0015857900000000, 0.0045586100000000, -0.0040963700000000 ] - [ -0.0015920900000000, 0.0064759000000000, -0.0005143200000000 ] - [ -0.0001782300000000, 0.0058180300000000, -0.0014859500000000 ] - [ -0.0001844500000000, 0.0052334900000000, -0.0031169000000000 ] - [ 0.0010012600000000, -0.0055316400000000, -0.0023073300000000 ] - [ -0.0006203500000000, -0.0055243400000000, -0.0023039500000000 ] - [ 0.0000763800000000, -0.0055232800000000, -0.0023045400000000 ] - [ -0.0004927500000000, -0.0055243100000000, -0.0023030200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009127900000000, 0.0003037000000000, 0.0004366900000000 ] - [ 0.0028679100000000, 0.0006963800000000, 0.0014417800000000 ] - [ 0.0020960000000000, 0.0005115400000000, 0.0018738300000000 ] - [ 0.0025220400000000, 0.0006133900000000, 0.0014042600000000 ] - [ -0.0009445700000000, 0.0035874600000000, 0.0033082200000000 ] - [ -0.0025338200000000, -0.0006924500000000, 0.0014941200000000 ] - [ -0.0019183000000000, 0.0000685200000000, 0.0007369000000000 ] - [ -0.0025091500000000, -0.0006898900000000, 0.0014531000000000 ] - [ -0.0028679100000000, 0.0006963800000000, 0.0014417800000000 ] - [ -0.0009127900000000, 0.0003037000000000, 0.0004366900000000 ] - [ -0.0025220400000000, 0.0006133900000000, 0.0014042600000000 ] - [ -0.0020960000000000, 0.0005115400000000, 0.0018738300000000 ] - [ 0.0009445700000000, 0.0035874600000000, 0.0033082200000000 ] - [ 0.0025338200000000, -0.0006924500000000, 0.0014941200000000 ] - [ 0.0019183000000000, 0.0000685200000000, 0.0007369000000000 ] - [ 0.0025091500000000, -0.0006898900000000, 0.0014531000000000 ] - [ 0.0001764300000000, 0.0033473800000000, 0.0010418500000000 ] - [ -0.0001764300000000, 0.0033473800000000, 0.0010418500000000 ] - [ 0.0001343300000000, 0.0032017700000000, 0.0011069700000000 ] - [ -0.0001343300000000, 0.0032017700000000, 0.0011069700000000 ] - [ 0.0000000000000000, 0.0055905000000000, 0.0007601200000000 ] - [ 0.0000000000000000, -0.0029407100000000, 0.0011262300000000 ] - [ 0.0000000000000000, -0.0028942100000000, 0.0011078400000000 ] - [ 0.0000000000000000, -0.0030208500000000, 0.0010920900000000 ] - [ 0.0000000000000000, -0.0772028200000000, -0.0107447700000000 ] - [ 0.0000000000000000, 0.0080494400000000, -0.0009539700000000 ] - [ 0.0000000000000000, 0.0075081600000000, -0.0009011800000000 ] - [ 0.0000000000000000, 0.0081264400000000, -0.0010322800000000 ] - [ 0.0005418600000000, -0.0080589100000000, -0.0008850500000000 ] - [ -0.0005418600000000, -0.0080589100000000, -0.0008850500000000 ] - [ 0.0001384400000000, -0.0082783300000000, -0.0011027200000000 ] - [ -0.0001384400000000, -0.0082783300000000, -0.0011027200000000 ] - [ 0.0028559600000000, 0.0011293900000000, 0.0013184000000000 ] - [ 0.0023485300000000, 0.0007528900000000, 0.0014158700000000 ] - [ 0.0026904400000000, 0.0007406300000000, 0.0015000900000000 ] - [ 0.0024271500000000, 0.0007399800000000, 0.0014873900000000 ] - [ -0.0043454100000000, 0.0003835400000000, 0.0049749000000000 ] - [ -0.0024762200000000, -0.0007197300000000, 0.0014929900000000 ] - [ -0.0027979000000000, -0.0006447800000000, 0.0010180100000000 ] - [ -0.0024663000000000, -0.0007060900000000, 0.0014319100000000 ] - [ -0.0023485300000000, 0.0007528900000000, 0.0014158700000000 ] - [ -0.0028559600000000, 0.0011293900000000, 0.0013184000000000 ] - [ -0.0024271500000000, 0.0007399800000000, 0.0014873900000000 ] - [ -0.0026904400000000, 0.0007406300000000, 0.0015000900000000 ] - [ 0.0043454100000000, 0.0003835400000000, 0.0049749000000000 ] - [ 0.0024762200000000, -0.0007197300000000, 0.0014929900000000 ] - [ 0.0027979000000000, -0.0006447800000000, 0.0010180100000000 ] - [ 0.0024663000000000, -0.0007060900000000, 0.0014319100000000 ] - [ 0.0003201100000000, 0.0024493200000000, 0.0005884100000000 ] - [ -0.0003201100000000, 0.0024493200000000, 0.0005884100000000 ] - [ -0.0000544500000000, 0.0028662000000000, 0.0010078200000000 ] - [ 0.0000544500000000, 0.0028662000000000, 0.0010078200000000 ] - [ 0.0000000000000000, -0.0004736000000000, -0.0033691500000000 ] - [ 0.0000000000000000, -0.0030530000000000, 0.0010652800000000 ] - [ 0.0000000000000000, -0.0027622700000000, 0.0019437800000000 ] - [ 0.0000000000000000, -0.0030629300000000, 0.0010890400000000 ] - [ 0.0000000000000000, 0.0092597700000000, -0.0015509600000000 ] - [ 0.0000000000000000, 0.0082027800000000, -0.0010158600000000 ] - [ 0.0000000000000000, 0.0092563300000000, -0.0007841000000000 ] - [ 0.0000000000000000, 0.0082027800000000, -0.0010686900000000 ] - [ -0.0001681600000000, -0.0079751400000000, -0.0011944700000000 ] - [ 0.0001681600000000, -0.0079751400000000, -0.0011944700000000 ] - [ -0.0005998400000000, -0.0079766700000000, -0.0007587300000000 ] - [ 0.0005998400000000, -0.0079766700000000, -0.0007587300000000 ] - [ 0.0012189500000000, -0.0009518900000000, -0.0011979500000000 ] - [ -0.0000123100000000, -0.0001383900000000, -0.0019155000000000 ] - [ 0.0000180300000000, -0.0011021800000000, -0.0026010200000000 ] - [ -0.0000598300000000, -0.0000727000000000, -0.0019348300000000 ] - [ -0.0012189500000000, -0.0009518900000000, -0.0011979500000000 ] - [ 0.0000123100000000, -0.0001383900000000, -0.0019155000000000 ] - [ -0.0000180300000000, -0.0011021800000000, -0.0026010200000000 ] - [ 0.0000598300000000, -0.0000727000000000, -0.0019348300000000 ] - [ 0.0006008200000000, 0.0037186100000000, 0.0013569400000000 ] - [ -0.0006008200000000, 0.0037186100000000, 0.0013569400000000 ] - [ 0.0001630400000000, 0.0036778300000000, 0.0012642800000000 ] - [ -0.0001630400000000, 0.0036778300000000, 0.0012642800000000 ] - [ 0.0000000000000000, -0.0092480500000000, 0.0009755300000000 ] - [ 0.0000000000000000, -0.0037575100000000, 0.0011820800000000 ] - [ 0.0000000000000000, -0.0041019800000000, 0.0015501500000000 ] - [ 0.0000000000000000, -0.0037314700000000, 0.0011985800000000 ] - [ 0.0025372600000000, 0.0022403200000000, -0.0032339100000000 ] - [ 0.0001477000000000, 0.0001186500000000, -0.0019076500000000 ] - [ -0.0003289600000000, 0.0004046200000000, -0.0019437600000000 ] - [ -0.0000067400000000, 0.0000486600000000, -0.0018482700000000 ] - [ -0.0025372600000000, 0.0022403200000000, -0.0032339100000000 ] - [ -0.0001477000000000, 0.0001186500000000, -0.0019076500000000 ] - [ 0.0003289600000000, 0.0004046200000000, -0.0019437600000000 ] - [ 0.0000067400000000, 0.0000486600000000, -0.0018482700000000 ] - [ -0.0004168900000000, 0.0038079400000000, 0.0009350900000000 ] - [ 0.0004168900000000, 0.0038079400000000, 0.0009350900000000 ] - [ -0.0002512600000000, 0.0037125200000000, 0.0012426600000000 ] - [ 0.0002512600000000, 0.0037125200000000, 0.0012426600000000 ] - [ 0.0000000000000000, 0.0055881200000000, -0.0129984000000000 ] - [ 0.0000000000000000, -0.0037030500000000, 0.0012743700000000 ] - [ 0.0000000000000000, -0.0023845700000000, 0.0000895400000000 ] - [ 0.0000000000000000, -0.0036973000000000, 0.0012099700000000 ] - [ -0.0004188700000000, 0.0052818700000000, -0.0023006100000000 ] - [ 0.0004188700000000, 0.0052818700000000, -0.0023006100000000 ] - [ -0.0003372800000000, 0.0054929400000000, -0.0022962600000000 ] - [ 0.0003372800000000, 0.0054929400000000, -0.0022962600000000 ] - [ 0.0000000000000000, 0.0536482200000000, 0.0241074900000000 ] - [ 0.0000000000000000, -0.0055729400000000, -0.0023657400000000 ] - [ 0.0000000000000000, -0.0052673700000000, -0.0018412600000000 ] - [ 0.0000000000000000, -0.0055296800000000, -0.0022611000000000 ] - [ 0.0003778300000000, 0.0057385800000000, -0.0017314600000000 ] - [ -0.0003778300000000, 0.0057385800000000, -0.0017314600000000 ] - [ 0.0006367700000000, 0.0060614300000000, -0.0022503700000000 ] - [ -0.0006367700000000, 0.0060614300000000, -0.0022503700000000 ] - [ 0.0000000000000000, -0.0086391800000000, -0.0044201700000000 ] - [ 0.0000000000000000, -0.0054984000000000, -0.0023851400000000 ] - [ 0.0000000000000000, -0.0087354700000000, -0.0022468800000000 ] - [ 0.0000000000000000, -0.0055330000000000, -0.0022923000000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0040453900000000, 0.0011110500000000, 0.0024878700000000 ] - [ 0.0021037300000000, 0.0007080700000000, 0.0014830800000000 ] - [ 0.0028763400000000, 0.0008933700000000, 0.0010492400000000 ] - [ 0.0024477700000000, 0.0007908900000000, 0.0015211500000000 ] - [ -0.0039910500000000, -0.0049553600000000, -0.0003577800000000 ] - [ -0.0024365400000000, -0.0007121000000000, 0.0014307100000000 ] - [ -0.0030473200000000, -0.0014719600000000, 0.0021857800000000 ] - [ -0.0024611800000000, -0.0007147600000000, 0.0014722700000000 ] - [ -0.0021037300000000, 0.0007080700000000, 0.0014830800000000 ] - [ -0.0040453900000000, 0.0011110500000000, 0.0024878700000000 ] - [ -0.0024477700000000, 0.0007908900000000, 0.0015211500000000 ] - [ -0.0028763400000000, 0.0008933700000000, 0.0010492400000000 ] - [ 0.0039910500000000, -0.0049553600000000, -0.0003577800000000 ] - [ 0.0024365400000000, -0.0007121000000000, 0.0014307100000000 ] - [ 0.0030473200000000, -0.0014719600000000, 0.0021857800000000 ] - [ 0.0024611800000000, -0.0007147600000000, 0.0014722700000000 ] - [ -0.0001743200000000, 0.0027140200000000, 0.0011279800000000 ] - [ 0.0001743200000000, 0.0027140200000000, 0.0011279800000000 ] - [ -0.0001334200000000, 0.0028585900000000, 0.0010633500000000 ] - [ 0.0001334200000000, 0.0028585900000000, 0.0010633500000000 ] - [ 0.0000000000000000, -0.0117996600000000, 0.0014477600000000 ] - [ 0.0000000000000000, -0.0031192100000000, 0.0010437300000000 ] - [ 0.0000000000000000, -0.0031648100000000, 0.0010605200000000 ] - [ 0.0000000000000000, -0.0030389600000000, 0.0010779700000000 ] - [ 0.0000000000000000, 0.0961081400000000, 0.0100682600000000 ] - [ 0.0000000000000000, 0.0082650800000000, -0.0011062900000000 ] - [ 0.0000000000000000, 0.0088021200000000, -0.0011608400000000 ] - [ 0.0000000000000000, 0.0081881400000000, -0.0010281900000000 ] - [ -0.0005442400000000, -0.0082583600000000, -0.0011777300000000 ] - [ 0.0005442400000000, -0.0082583600000000, -0.0011777300000000 ] - [ -0.0001371600000000, -0.0080366200000000, -0.0009580500000000 ] - [ 0.0001371600000000, -0.0080366200000000, -0.0009580500000000 ] - [ 0.0021165800000000, 0.0002704100000000, 0.0016075900000000 ] - [ 0.0026214500000000, 0.0006511800000000, 0.0015102900000000 ] - [ 0.0022813700000000, 0.0006635600000000, 0.0014258900000000 ] - [ 0.0025423600000000, 0.0006647700000000, 0.0014376300000000 ] - [ -0.0005963400000000, -0.0018005200000000, -0.0020903700000000 ] - [ -0.0024937500000000, -0.0006849500000000, 0.0014326000000000 ] - [ -0.0021765000000000, -0.0007599000000000, 0.0018991100000000 ] - [ -0.0025036700000000, -0.0006985500000000, 0.0014929800000000 ] - [ -0.0026214500000000, 0.0006511800000000, 0.0015102900000000 ] - [ -0.0021165800000000, 0.0002704100000000, 0.0016075900000000 ] - [ -0.0025423600000000, 0.0006647700000000, 0.0014376300000000 ] - [ -0.0022813700000000, 0.0006635600000000, 0.0014258900000000 ] - [ 0.0005963400000000, -0.0018005200000000, -0.0020903700000000 ] - [ 0.0024937500000000, -0.0006849500000000, 0.0014326000000000 ] - [ 0.0021765000000000, -0.0007599000000000, 0.0018991100000000 ] - [ 0.0025036700000000, -0.0006985500000000, 0.0014929800000000 ] - [ -0.0003205700000000, 0.0036123600000000, 0.0015833300000000 ] - [ 0.0003205700000000, 0.0036123600000000, 0.0015833300000000 ] - [ 0.0000539400000000, 0.0031930200000000, 0.0011617000000000 ] - [ -0.0000539400000000, 0.0031930200000000, 0.0011617000000000 ] - [ 0.0000000000000000, -0.0055989000000000, 0.0055203700000000 ] - [ 0.0000000000000000, -0.0030069600000000, 0.0011050500000000 ] - [ 0.0000000000000000, -0.0033000100000000, 0.0002297200000000 ] - [ 0.0000000000000000, -0.0029971200000000, 0.0010806100000000 ] - [ 0.0000000000000000, 0.0070578600000000, -0.0005029800000000 ] - [ 0.0000000000000000, 0.0081117400000000, -0.0010451100000000 ] - [ 0.0000000000000000, 0.0070545000000000, -0.0012811500000000 ] - [ 0.0000000000000000, 0.0081119500000000, -0.0009914700000000 ] - [ 0.0001682000000000, -0.0083363900000000, -0.0008685900000000 ] - [ -0.0001682000000000, -0.0083363900000000, -0.0008685900000000 ] - [ 0.0006005800000000, -0.0083380100000000, -0.0013006100000000 ] - [ -0.0006005800000000, -0.0083380100000000, -0.0013006100000000 ] - [ -0.0012320000000000, 0.0009455500000000, -0.0025701500000000 ] - [ 0.0000124200000000, 0.0001374900000000, -0.0018469600000000 ] - [ -0.0000184600000000, 0.0011027100000000, -0.0011617400000000 ] - [ 0.0000599700000000, 0.0000724100000000, -0.0018281300000000 ] - [ 0.0012320000000000, 0.0009455500000000, -0.0025701500000000 ] - [ -0.0000124200000000, 0.0001374900000000, -0.0018469600000000 ] - [ 0.0000184600000000, 0.0011027100000000, -0.0011617400000000 ] - [ -0.0000599700000000, 0.0000724100000000, -0.0018281300000000 ] - [ -0.0006004800000000, 0.0037245600000000, 0.0010470800000000 ] - [ 0.0006004800000000, 0.0037245600000000, 0.0010470800000000 ] - [ -0.0001626100000000, 0.0037670900000000, 0.0011458400000000 ] - [ 0.0001626100000000, 0.0037670900000000, 0.0011458400000000 ] - [ 0.0000000000000000, 0.0017857100000000, 0.0014477100000000 ] - [ 0.0000000000000000, -0.0036879800000000, 0.0012264300000000 ] - [ 0.0000000000000000, -0.0033431400000000, 0.0008579500000000 ] - [ 0.0000000000000000, -0.0037140500000000, 0.0012100900000000 ] - [ -0.0025506900000000, -0.0022698700000000, -0.0005204300000000 ] - [ -0.0001480000000000, -0.0001183900000000, -0.0018557400000000 ] - [ 0.0003272400000000, -0.0004025000000000, -0.0018183300000000 ] - [ 0.0000072400000000, -0.0000481700000000, -0.0019144800000000 ] - [ 0.0025506900000000, -0.0022698700000000, -0.0005204300000000 ] - [ 0.0001480000000000, -0.0001183900000000, -0.0018557400000000 ] - [ -0.0003272400000000, -0.0004025000000000, -0.0018183300000000 ] - [ -0.0000072400000000, -0.0000481700000000, -0.0019144800000000 ] - [ 0.0004134300000000, 0.0036389400000000, 0.0014740300000000 ] - [ -0.0004134300000000, 0.0036389400000000, 0.0014740300000000 ] - [ 0.0002506500000000, 0.0037325500000000, 0.0011648500000000 ] - [ -0.0002506500000000, 0.0037325500000000, 0.0011648500000000 ] - [ 0.0000000000000000, -0.0130136900000000, 0.0156278100000000 ] - [ 0.0000000000000000, -0.0037419900000000, 0.0011347800000000 ] - [ 0.0000000000000000, -0.0050604600000000, 0.0023183700000000 ] - [ 0.0000000000000000, -0.0037482300000000, 0.0011984200000000 ] - [ 0.0004170200000000, 0.0057685800000000, -0.0023065300000000 ] - [ -0.0004170200000000, 0.0057685800000000, -0.0023065300000000 ] - [ 0.0003347700000000, 0.0055543400000000, -0.0023098900000000 ] - [ -0.0003347700000000, 0.0055543400000000, -0.0023098900000000 ] - [ 0.0000000000000000, -0.0671027900000000, -0.0302845500000000 ] - [ 0.0000000000000000, -0.0054811100000000, -0.0022407600000000 ] - [ 0.0000000000000000, -0.0057789800000000, -0.0027604900000000 ] - [ 0.0000000000000000, -0.0055205800000000, -0.0023452000000000 ] - [ -0.0003685200000000, 0.0053119300000000, -0.0028666600000000 ] - [ 0.0003685200000000, 0.0053119300000000, -0.0028666600000000 ] - [ -0.0006400200000000, 0.0049852200000000, -0.0023568000000000 ] - [ 0.0006400200000000, 0.0049852200000000, -0.0023568000000000 ] - [ 0.0000000000000000, -0.0024131500000000, -0.0001969300000000 ] - [ 0.0000000000000000, -0.0055556300000000, -0.0022204500000000 ] - [ 0.0000000000000000, -0.0023134600000000, -0.0023673700000000 ] - [ 0.0000000000000000, -0.0055169000000000, -0.0023145300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0050724800000000, 0.0001354300000000, 0.0017057800000000 ] - [ 0.0018488200000000, 0.0007295000000000, 0.0013231900000000 ] - [ 0.0023191300000000, 0.0005520500000000, 0.0022127000000000 ] - [ 0.0026094700000000, 0.0006810000000000, 0.0017250100000000 ] - [ -0.0014224700000000, 0.0009566900000000, 0.0017493400000000 ] - [ -0.0024899700000000, -0.0007292100000000, 0.0014010000000000 ] - [ -0.0031888100000000, -0.0012366400000000, 0.0028472800000000 ] - [ -0.0024498100000000, -0.0006682400000000, 0.0015203500000000 ] - [ -0.0018488200000000, 0.0007295000000000, 0.0013231900000000 ] - [ -0.0050724800000000, 0.0001354300000000, 0.0017057800000000 ] - [ -0.0026094700000000, 0.0006810000000000, 0.0017250100000000 ] - [ -0.0023191300000000, 0.0005520500000000, 0.0022127000000000 ] - [ 0.0014224700000000, 0.0009566900000000, 0.0017493400000000 ] - [ 0.0024899700000000, -0.0007292100000000, 0.0014010000000000 ] - [ 0.0031888100000000, -0.0012366400000000, 0.0028472800000000 ] - [ 0.0024498100000000, -0.0006682400000000, 0.0015203500000000 ] - [ 0.0001687400000000, 0.0029304000000000, 0.0006617500000000 ] - [ -0.0001687400000000, 0.0029304000000000, 0.0006617500000000 ] - [ -0.0001822700000000, 0.0029890700000000, 0.0014256200000000 ] - [ 0.0001822700000000, 0.0029890700000000, 0.0014256200000000 ] - [ 0.0000000000000000, -0.0058867400000000, -0.0009777300000000 ] - [ 0.0000000000000000, -0.0031073800000000, 0.0009296200000000 ] - [ 0.0000000000000000, -0.0031574900000000, 0.0019686000000000 ] - [ 0.0000000000000000, -0.0030516200000000, 0.0012256400000000 ] - [ 0.0000000000000000, -0.0016826100000000, -0.0790652500000000 ] - [ 0.0000000000000000, 0.0082332100000000, -0.0012833500000000 ] - [ 0.0000000000000000, 0.0082872300000000, 0.0001103800000000 ] - [ 0.0000000000000000, 0.0081549400000000, -0.0008919200000000 ] - [ -0.0003746500000000, -0.0083039300000000, -0.0017921600000000 ] - [ 0.0003746500000000, -0.0083039300000000, -0.0017921600000000 ] - [ -0.0000402700000000, -0.0080848000000000, -0.0006449700000000 ] - [ 0.0000402700000000, -0.0080848000000000, -0.0006449700000000 ] - [ 0.0022053400000000, 0.0004886600000000, 0.0011123600000000 ] - [ 0.0026235800000000, 0.0007131200000000, 0.0012417000000000 ] - [ 0.0026728100000000, 0.0006943000000000, 0.0019900900000000 ] - [ 0.0024039200000000, 0.0006713900000000, 0.0016583600000000 ] - [ -0.0052597900000000, 0.0030201200000000, 0.0044777400000000 ] - [ -0.0024300200000000, -0.0007038900000000, 0.0012881800000000 ] - [ -0.0010602800000000, -0.0010077800000000, 0.0036181700000000 ] - [ -0.0025380500000000, -0.0006963300000000, 0.0016171000000000 ] - [ -0.0026235800000000, 0.0007131200000000, 0.0012417000000000 ] - [ -0.0022053400000000, 0.0004886600000000, 0.0011123600000000 ] - [ -0.0024039200000000, 0.0006713900000000, 0.0016583600000000 ] - [ -0.0026728100000000, 0.0006943000000000, 0.0019900900000000 ] - [ 0.0052597900000000, 0.0030201200000000, 0.0044777400000000 ] - [ 0.0024300200000000, -0.0007038900000000, 0.0012881800000000 ] - [ 0.0010602800000000, -0.0010077800000000, 0.0036181700000000 ] - [ 0.0025380500000000, -0.0006963300000000, 0.0016171000000000 ] - [ -0.0004459200000000, 0.0030957000000000, 0.0014165800000000 ] - [ 0.0004459200000000, 0.0030957000000000, 0.0014165800000000 ] - [ 0.0002698000000000, 0.0031307100000000, 0.0012269200000000 ] - [ -0.0002698000000000, 0.0031307100000000, 0.0012269200000000 ] - [ 0.0000000000000000, -0.0075207300000000, 0.0056112100000000 ] - [ 0.0000000000000000, -0.0030162100000000, 0.0010804600000000 ] - [ 0.0000000000000000, -0.0015275300000000, 0.0025544600000000 ] - [ 0.0000000000000000, -0.0030136500000000, 0.0011002900000000 ] - [ 0.0000000000000000, 0.0084075500000000, -0.0009754700000000 ] - [ 0.0000000000000000, 0.0081184800000000, -0.0010352900000000 ] - [ 0.0000000000000000, 0.0076395100000000, -0.0009672700000000 ] - [ 0.0000000000000000, 0.0081715800000000, -0.0010348900000000 ] - [ 0.0004121300000000, -0.0084277800000000, -0.0006847200000000 ] - [ -0.0004121300000000, -0.0084277800000000, -0.0006847200000000 ] - [ -0.0009359700000000, -0.0079935300000000, -0.0006825600000000 ] - [ 0.0009359700000000, -0.0079935300000000, -0.0006825600000000 ] - [ -0.0004307100000000, 0.0003557300000000, -0.0020176600000000 ] - [ 0.0001845900000000, 0.0001666900000000, -0.0018764300000000 ] - [ 0.0002992800000000, -0.0004676300000000, -0.0029115400000000 ] - [ -0.0002211500000000, -0.0000614500000000, -0.0019615600000000 ] - [ 0.0004307100000000, 0.0003557300000000, -0.0020176600000000 ] - [ -0.0001845900000000, 0.0001666900000000, -0.0018764300000000 ] - [ -0.0002992800000000, -0.0004676300000000, -0.0029115400000000 ] - [ 0.0002211500000000, -0.0000614500000000, -0.0019615600000000 ] - [ 0.0006092500000000, 0.0037879500000000, 0.0026315200000000 ] - [ -0.0006092500000000, 0.0037879500000000, 0.0026315200000000 ] - [ -0.0003781600000000, 0.0037069400000000, 0.0004993200000000 ] - [ 0.0003781600000000, 0.0037069400000000, 0.0004993200000000 ] - [ 0.0000000000000000, -0.0041125200000000, 0.0035113300000000 ] - [ 0.0000000000000000, -0.0036934400000000, 0.0013660500000000 ] - [ 0.0000000000000000, -0.0037780100000000, -0.0002527700000000 ] - [ 0.0000000000000000, -0.0037325000000000, 0.0010656200000000 ] - [ -0.0102008100000000, -0.0017784300000000, 0.0060241200000000 ] - [ -0.0001781200000000, -0.0000889800000000, -0.0016167200000000 ] - [ -0.0004493800000000, -0.0004066100000000, -0.0028752300000000 ] - [ 0.0000858000000000, 0.0000054200000000, -0.0020999500000000 ] - [ 0.0102008100000000, -0.0017784300000000, 0.0060241200000000 ] - [ 0.0001781200000000, -0.0000889800000000, -0.0016167200000000 ] - [ 0.0004493800000000, -0.0004066100000000, -0.0028752300000000 ] - [ -0.0000858000000000, 0.0000054200000000, -0.0020999500000000 ] - [ -0.0004286100000000, 0.0037146700000000, 0.0012591900000000 ] - [ 0.0004286100000000, 0.0037146700000000, 0.0012591900000000 ] - [ 0.0003444300000000, 0.0037546000000000, 0.0010655700000000 ] - [ -0.0003444300000000, 0.0037546000000000, 0.0010655700000000 ] - [ 0.0000000000000000, -0.0178387300000000, 0.0248612100000000 ] - [ 0.0000000000000000, -0.0037490900000000, 0.0011084700000000 ] - [ 0.0000000000000000, -0.0034704300000000, -0.0005753200000000 ] - [ 0.0000000000000000, -0.0037168100000000, 0.0011921400000000 ] - [ 0.0003071100000000, 0.0057453000000000, -0.0015083700000000 ] - [ -0.0003071100000000, 0.0057453000000000, -0.0015083700000000 ] - [ -0.0000617900000000, 0.0054948100000000, -0.0029248300000000 ] - [ 0.0000617900000000, 0.0054948100000000, -0.0029248300000000 ] - [ 0.0000000000000000, 0.0221581100000000, 0.0231404700000000 ] - [ 0.0000000000000000, -0.0055181000000000, -0.0019216100000000 ] - [ 0.0000000000000000, -0.0054210200000000, -0.0044771900000000 ] - [ 0.0000000000000000, -0.0055000300000000, -0.0025886400000000 ] - [ -0.0009598800000000, 0.0050271000000000, -0.0033045700000000 ] - [ 0.0009598800000000, 0.0050271000000000, -0.0033045700000000 ] - [ 0.0003813900000000, 0.0057296100000000, -0.0029147300000000 ] - [ -0.0003813900000000, 0.0057296100000000, -0.0029147300000000 ] - [ 0.0000000000000000, -0.0074408900000000, -0.0027379700000000 ] - [ 0.0000000000000000, -0.0055404400000000, -0.0022527300000000 ] - [ 0.0000000000000000, -0.0033871600000000, -0.0032259300000000 ] - [ 0.0000000000000000, -0.0055508600000000, -0.0023284700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001059300000000, 0.0012670800000000, 0.0012078300000000 ] - [ 0.0031198600000000, 0.0006755400000000, 0.0016004600000000 ] - [ 0.0026501700000000, 0.0008520100000000, 0.0007195100000000 ] - [ 0.0023612400000000, 0.0007239400000000, 0.0012025800000000 ] - [ -0.0035379900000000, -0.0023416500000000, 0.0011703300000000 ] - [ -0.0024806000000000, -0.0006753800000000, 0.0015234000000000 ] - [ -0.0017723100000000, -0.0001608900000000, 0.0000703700000000 ] - [ -0.0025206200000000, -0.0007362200000000, 0.0014055100000000 ] - [ -0.0031198600000000, 0.0006755400000000, 0.0016004600000000 ] - [ 0.0001059300000000, 0.0012670800000000, 0.0012078300000000 ] - [ -0.0023612400000000, 0.0007239400000000, 0.0012025800000000 ] - [ -0.0026501700000000, 0.0008520100000000, 0.0007195100000000 ] - [ 0.0035379900000000, -0.0023416500000000, 0.0011703300000000 ] - [ 0.0024806000000000, -0.0006753800000000, 0.0015234000000000 ] - [ 0.0017723100000000, -0.0001608900000000, 0.0000703700000000 ] - [ 0.0025206200000000, -0.0007362200000000, 0.0014055100000000 ] - [ -0.0001678700000000, 0.0031307000000000, 0.0015068900000000 ] - [ 0.0001678700000000, 0.0031307000000000, 0.0015068900000000 ] - [ 0.0001839600000000, 0.0030719100000000, 0.0007462700000000 ] - [ -0.0001839600000000, 0.0030719100000000, 0.0007462700000000 ] - [ 0.0000000000000000, -0.0001559000000000, 0.0031382500000000 ] - [ 0.0000000000000000, -0.0029528300000000, 0.0012400200000000 ] - [ 0.0000000000000000, -0.0029021000000000, 0.0002083400000000 ] - [ 0.0000000000000000, -0.0030085000000000, 0.0009453600000000 ] - [ 0.0000000000000000, 0.0191055300000000, 0.0762823400000000 ] - [ 0.0000000000000000, 0.0080812300000000, -0.0007774100000000 ] - [ 0.0000000000000000, 0.0080277400000000, -0.0021634000000000 ] - [ 0.0000000000000000, 0.0081592000000000, -0.0011674200000000 ] - [ 0.0003735500000000, -0.0080115100000000, -0.0002682700000000 ] - [ -0.0003735500000000, -0.0080115100000000, -0.0002682700000000 ] - [ 0.0000421800000000, -0.0082297200000000, -0.0014143000000000 ] - [ -0.0000421800000000, -0.0082297200000000, -0.0014143000000000 ] - [ 0.0027607300000000, 0.0009108300000000, 0.0018132800000000 ] - [ 0.0023475100000000, 0.0006914000000000, 0.0016828500000000 ] - [ 0.0023010900000000, 0.0007105800000000, 0.0009344700000000 ] - [ 0.0025653800000000, 0.0007332300000000, 0.0012672100000000 ] - [ 0.0003185900000000, -0.0044402000000000, -0.0015508700000000 ] - [ -0.0025398100000000, -0.0007005700000000, 0.0016364100000000 ] - [ -0.0038938500000000, -0.0003989300000000, -0.0006745500000000 ] - [ -0.0024323000000000, -0.0007082800000000, 0.0013084400000000 ] - [ -0.0023475100000000, 0.0006914000000000, 0.0016828500000000 ] - [ -0.0027607300000000, 0.0009108300000000, 0.0018132800000000 ] - [ -0.0025653800000000, 0.0007332300000000, 0.0012672100000000 ] - [ -0.0023010900000000, 0.0007105800000000, 0.0009344700000000 ] - [ -0.0003185900000000, -0.0044402000000000, -0.0015508700000000 ] - [ 0.0025398100000000, -0.0007005700000000, 0.0016364100000000 ] - [ 0.0038938500000000, -0.0003989300000000, -0.0006745500000000 ] - [ 0.0024323000000000, -0.0007082800000000, 0.0013084400000000 ] - [ 0.0004381100000000, 0.0029664200000000, 0.0007602200000000 ] - [ -0.0004381100000000, 0.0029664200000000, 0.0007602200000000 ] - [ -0.0002681500000000, 0.0029296100000000, 0.0009424500000000 ] - [ 0.0002681500000000, 0.0029296100000000, 0.0009424500000000 ] - [ 0.0000000000000000, 0.0015037100000000, -0.0034810000000000 ] - [ 0.0000000000000000, -0.0030439700000000, 0.0010903000000000 ] - [ 0.0000000000000000, -0.0045244100000000, -0.0003773200000000 ] - [ 0.0000000000000000, -0.0030466500000000, 0.0010697600000000 ] - [ 0.0000000000000000, 0.0079106100000000, -0.0010933600000000 ] - [ 0.0000000000000000, 0.0081957800000000, -0.0010252000000000 ] - [ 0.0000000000000000, 0.0086878100000000, -0.0010852500000000 ] - [ 0.0000000000000000, 0.0081426400000000, -0.0010247800000000 ] - [ -0.0004111100000000, -0.0078860500000000, -0.0013772400000000 ] - [ 0.0004111100000000, -0.0078860500000000, -0.0013772400000000 ] - [ 0.0009335700000000, -0.0083196100000000, -0.0013751000000000 ] - [ -0.0009335700000000, -0.0083196100000000, -0.0013751000000000 ] - [ 0.0004332400000000, -0.0003546800000000, -0.0017386000000000 ] - [ -0.0001837900000000, -0.0001667900000000, -0.0018860600000000 ] - [ -0.0003007500000000, 0.0004603600000000, -0.0008598600000000 ] - [ 0.0002204700000000, 0.0000607300000000, -0.0018030700000000 ] - [ -0.0004332400000000, -0.0003546800000000, -0.0017386000000000 ] - [ 0.0001837900000000, -0.0001667900000000, -0.0018860600000000 ] - [ 0.0003007500000000, 0.0004603600000000, -0.0008598600000000 ] - [ -0.0002204700000000, 0.0000607300000000, -0.0018030700000000 ] - [ -0.0006051300000000, 0.0036551700000000, -0.0002185600000000 ] - [ 0.0006051300000000, 0.0036551700000000, -0.0002185600000000 ] - [ 0.0003739200000000, 0.0037369600000000, 0.0019071500000000 ] - [ -0.0003739200000000, 0.0037369600000000, 0.0019071500000000 ] - [ 0.0000000000000000, -0.0033122700000000, -0.0010996500000000 ] - [ 0.0000000000000000, -0.0037510700000000, 0.0010441000000000 ] - [ 0.0000000000000000, -0.0036684400000000, 0.0026646100000000 ] - [ 0.0000000000000000, -0.0037122800000000, 0.0013432600000000 ] - [ 0.0103936700000000, 0.0018345800000000, -0.0097933900000000 ] - [ 0.0001771500000000, 0.0000887300000000, -0.0021452600000000 ] - [ 0.0004447500000000, 0.0004052000000000, -0.0008917600000000 ] - [ -0.0000846000000000, -0.0000048000000000, -0.0016638800000000 ] - [ -0.0103936700000000, 0.0018345800000000, -0.0097933900000000 ] - [ -0.0001771500000000, 0.0000887300000000, -0.0021452600000000 ] - [ -0.0004447500000000, 0.0004052000000000, -0.0008917600000000 ] - [ 0.0000846000000000, -0.0000048000000000, -0.0016638800000000 ] - [ 0.0004261700000000, 0.0037303600000000, 0.0011514400000000 ] - [ -0.0004261700000000, 0.0037303600000000, 0.0011514400000000 ] - [ -0.0003456200000000, 0.0036911500000000, 0.0013393200000000 ] - [ 0.0003456200000000, 0.0036911500000000, 0.0013393200000000 ] - [ 0.0000000000000000, 0.0098245900000000, -0.0215625100000000 ] - [ 0.0000000000000000, -0.0036956700000000, 0.0013012800000000 ] - [ 0.0000000000000000, -0.0039764800000000, 0.0029664500000000 ] - [ 0.0000000000000000, -0.0037283700000000, 0.0012170900000000 ] - [ -0.0003054500000000, 0.0053055000000000, -0.0030941100000000 ] - [ 0.0003054500000000, 0.0053055000000000, -0.0030941100000000 ] - [ 0.0000581600000000, 0.0055564800000000, -0.0016836800000000 ] - [ -0.0000581600000000, 0.0055564800000000, -0.0016836800000000 ] - [ 0.0000000000000000, -0.0339388000000000, -0.0278100200000000 ] - [ 0.0000000000000000, -0.0055381800000000, -0.0026854400000000 ] - [ 0.0000000000000000, -0.0056257000000000, -0.0001478400000000 ] - [ 0.0000000000000000, -0.0055532700000000, -0.0020200600000000 ] - [ 0.0009623600000000, 0.0060199300000000, -0.0012988400000000 ] - [ -0.0009623600000000, 0.0060199300000000, -0.0012988400000000 ] - [ -0.0003813800000000, 0.0053163900000000, -0.0016966300000000 ] - [ 0.0003813800000000, 0.0053163900000000, -0.0016966300000000 ] - [ 0.0000000000000000, -0.0036254800000000, -0.0018698800000000 ] - [ 0.0000000000000000, -0.0055122000000000, -0.0023541400000000 ] - [ 0.0000000000000000, -0.0076462000000000, -0.0014120100000000 ] - [ 0.0000000000000000, -0.0054991500000000, -0.0022791700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0060015500000000, -0.0002685900000000, 0.0021213500000000 ] - [ 0.0016615500000000, 0.0006673600000000, 0.0014241300000000 ] - [ 0.0036118900000000, 0.0006328400000000, 0.0013369700000000 ] - [ 0.0019283600000000, 0.0006683700000000, 0.0014352100000000 ] - [ 0.0010159700000000, -0.0016554800000000, 0.0008147900000000 ] - [ -0.0033179600000000, -0.0007313000000000, 0.0015013900000000 ] - [ -0.0013685400000000, -0.0007651800000000, 0.0015917200000000 ] - [ -0.0030512700000000, -0.0007301400000000, 0.0014915300000000 ] - [ -0.0031561100000000, -0.0004315200000000, 0.0023393000000000 ] - [ -0.0035228400000000, 0.0009208000000000, 0.0015908900000000 ] - [ -0.0025270800000000, 0.0006213700000000, 0.0012625000000000 ] - [ -0.0029196900000000, 0.0006994800000000, 0.0013415800000000 ] - [ 0.0018240000000000, -0.0018250700000000, 0.0005926300000000 ] - [ 0.0014547400000000, -0.0004766000000000, 0.0013356500000000 ] - [ 0.0024530900000000, -0.0007765900000000, 0.0016636900000000 ] - [ 0.0020598800000000, -0.0006993200000000, 0.0015848000000000 ] - [ 0.0089349500000000, 0.0031423300000000, -0.0020139900000000 ] - [ -0.0007031300000000, 0.0029150300000000, 0.0009078300000000 ] - [ 0.0003133800000000, 0.0032937300000000, 0.0006147500000000 ] - [ -0.0003944200000000, 0.0030305100000000, 0.0012186400000000 ] - [ 0.0086265100000000, -0.0028431200000000, 0.0039512600000000 ] - [ -0.0007042700000000, -0.0031489400000000, 0.0012579800000000 ] - [ 0.0003114800000000, -0.0027723800000000, 0.0015520500000000 ] - [ -0.0003939900000000, -0.0030340800000000, 0.0009470500000000 ] - [ 0.0008795600000000, 0.0093706300000000, -0.0014615200000000 ] - [ -0.0006511000000000, 0.0081381000000000, -0.0008459200000000 ] - [ 0.0003990000000000, 0.0081708500000000, -0.0007279000000000 ] - [ -0.0004686800000000, 0.0080908800000000, -0.0012501600000000 ] - [ 0.0008781900000000, -0.0069198000000000, -0.0005976300000000 ] - [ -0.0006502800000000, -0.0081629200000000, -0.0012145200000000 ] - [ 0.0004041700000000, -0.0081341700000000, -0.0013280400000000 ] - [ -0.0004693000000000, -0.0082108100000000, -0.0008085700000000 ] - [ 0.0040668200000000, 0.0012860800000000, 0.0021318500000000 ] - [ 0.0018792700000000, 0.0006776400000000, 0.0013722000000000 ] - [ 0.0047882100000000, 0.0021621800000000, 0.0001243500000000 ] - [ 0.0016754100000000, 0.0006820100000000, 0.0014664300000000 ] - [ -0.0009156700000000, -0.0001155500000000, 0.0007985300000000 ] - [ -0.0031003600000000, -0.0007206000000000, 0.0015544300000000 ] - [ -0.0002109200000000, 0.0007670200000000, 0.0028115100000000 ] - [ -0.0033022300000000, -0.0007165100000000, 0.0014598000000000 ] - [ -0.0030559400000000, 0.0015562300000000, 0.0029091000000000 ] - [ -0.0030037700000000, 0.0006918200000000, 0.0011776900000000 ] - [ -0.0026446100000000, 0.0011854900000000, 0.0007603700000000 ] - [ -0.0032779700000000, 0.0006603000000000, 0.0018526400000000 ] - [ 0.0019241300000000, 0.0001572300000000, 0.0000162000000000 ] - [ 0.0019754800000000, -0.0007063700000000, 0.0017493100000000 ] - [ 0.0023341700000000, -0.0002150200000000, 0.0021622200000000 ] - [ 0.0017049400000000, -0.0007383600000000, 0.0010753100000000 ] - [ 0.0004990200000000, 0.0031029500000000, 0.0013246700000000 ] - [ -0.0005084700000000, 0.0030775000000000, 0.0010322400000000 ] - [ 0.0004569000000000, 0.0017388900000000, 0.0005562400000000 ] - [ -0.0005240100000000, 0.0030269800000000, 0.0012201200000000 ] - [ 0.0004994100000000, -0.0029607900000000, 0.0008424400000000 ] - [ -0.0005090100000000, -0.0029864800000000, 0.0011336500000000 ] - [ 0.0004531100000000, -0.0043132600000000, 0.0016090400000000 ] - [ -0.0005238400000000, -0.0030364800000000, 0.0009446400000000 ] - [ 0.0177675200000000, 0.0105978900000000, -0.0111232600000000 ] - [ -0.0007704400000000, 0.0082982000000000, -0.0012087000000000 ] - [ 0.0004502100000000, 0.0078230800000000, -0.0014758600000000 ] - [ -0.0004599400000000, 0.0081434400000000, -0.0009443300000000 ] - [ 0.0184054300000000, -0.0055069600000000, 0.0094747800000000 ] - [ -0.0007692600000000, -0.0080026200000000, -0.0008534200000000 ] - [ 0.0004502600000000, -0.0084790200000000, -0.0005816400000000 ] - [ -0.0004597900000000, -0.0081574600000000, -0.0011152900000000 ] - [ -0.0700678200000000, -0.0086954200000000, -0.0020705000000000 ] - [ 0.0009850900000000, 0.0001349700000000, -0.0018737000000000 ] - [ -0.0011816800000000, 0.0001624900000000, -0.0018755100000000 ] - [ 0.0007499300000000, 0.0000639600000000, -0.0018745400000000 ] - [ 0.0027751900000000, -0.0003747700000000, -0.0020075600000000 ] - [ 0.0027790800000000, -0.0003734900000000, -0.0017391300000000 ] - [ 0.0002471400000000, 0.0001529200000000, -0.0016931000000000 ] - [ 0.0002472500000000, 0.0001530800000000, -0.0020569400000000 ] - [ -0.0000898500000000, 0.0054393100000000, -0.0012636500000000 ] - [ 0.0007970200000000, 0.0037148300000000, 0.0013806500000000 ] - [ -0.0008371500000000, 0.0046079500000000, 0.0033736300000000 ] - [ 0.0006217400000000, 0.0037179400000000, 0.0010829200000000 ] - [ -0.0000876600000000, -0.0020262700000000, 0.0036584400000000 ] - [ 0.0007969900000000, -0.0037434700000000, 0.0010198500000000 ] - [ -0.0008397600000000, -0.0028505100000000, -0.0009710300000000 ] - [ 0.0006226100000000, -0.0037405600000000, 0.0013178400000000 ] - [ -0.0018255500000000, 0.0004184600000000, -0.0018708700000000 ] - [ 0.0008549400000000, 0.0000826700000000, -0.0018744400000000 ] - [ -0.0018252300000000, -0.0008344800000000, -0.0018747300000000 ] - [ 0.0008551200000000, 0.0001440800000000, -0.0018738700000000 ] - [ 0.0004398200000000, -0.0001117800000000, -0.0014574500000000 ] - [ 0.0004403700000000, -0.0001119400000000, -0.0022925600000000 ] - [ 0.0004398100000000, -0.0000085500000000, -0.0022570300000000 ] - [ 0.0004405500000000, -0.0000095000000000, -0.0014903200000000 ] - [ 0.0009984000000000, -0.0009802600000000, 0.0016580400000000 ] - [ 0.0009103400000000, 0.0037735200000000, 0.0012097900000000 ] - [ -0.0005234000000000, 0.0035673300000000, 0.0007032700000000 ] - [ 0.0004399900000000, 0.0037006500000000, 0.0012694100000000 ] - [ 0.0010022500000000, -0.0084054800000000, 0.0007499300000000 ] - [ 0.0009102400000000, -0.0036849300000000, 0.0011932800000000 ] - [ -0.0005244600000000, -0.0038900000000000, 0.0016923900000000 ] - [ 0.0004409500000000, -0.0037572300000000, 0.0011301100000000 ] - [ -0.0018182400000000, 0.0008673500000000, -0.0062353300000000 ] - [ 0.0008153700000000, 0.0055708100000000, -0.0019829200000000 ] - [ -0.0002563400000000, 0.0047100700000000, -0.0013501200000000 ] - [ 0.0010437900000000, 0.0054295900000000, -0.0027159200000000 ] - [ -0.0018261300000000, -0.0101650100000000, 0.0016160100000000 ] - [ 0.0008159600000000, -0.0054740000000000, -0.0026258800000000 ] - [ -0.0002369600000000, -0.0063275600000000, -0.0032615900000000 ] - [ 0.0010425400000000, -0.0056116000000000, -0.0018945500000000 ] - [ 0.0017468600000000, 0.0138559600000000, -0.0045333000000000 ] - [ 0.0011221100000000, 0.0055579800000000, -0.0025505000000000 ] - [ -0.0008287200000000, 0.0056569100000000, -0.0024991800000000 ] - [ 0.0007959400000000, 0.0055602600000000, -0.0021270200000000 ] - [ 0.0017468200000000, 0.0027408100000000, -0.0000955000000000 ] - [ 0.0011230700000000, -0.0054880900000000, -0.0020573800000000 ] - [ -0.0008281300000000, -0.0053895000000000, -0.0021127100000000 ] - [ 0.0007961300000000, -0.0054852100000000, -0.0024834200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012681000000000, 0.0081116400000000, -0.0015705300000000 ] - [ 0.0024253900000000, 0.0007093700000000, 0.0014641500000000 ] - [ 0.0021882300000000, 0.0006636600000000, 0.0011448200000000 ] - [ 0.0024650200000000, 0.0006901900000000, 0.0014478500000000 ] - [ -0.0037739100000000, 0.0062819100000000, 0.0042840800000000 ] - [ -0.0025480900000000, -0.0006908800000000, 0.0014599700000000 ] - [ -0.0027840700000000, -0.0007365300000000, 0.0017775000000000 ] - [ -0.0025087300000000, -0.0007099100000000, 0.0014760100000000 ] - [ -0.0040291900000000, 0.0008341000000000, 0.0015763100000000 ] - [ -0.0023196200000000, 0.0007413500000000, 0.0014935700000000 ] - [ -0.0025592200000000, 0.0006022900000000, 0.0013573400000000 ] - [ -0.0023969500000000, 0.0006984700000000, 0.0014220100000000 ] - [ 0.0009561700000000, -0.0005699100000000, 0.0013462100000000 ] - [ 0.0026551300000000, -0.0006598100000000, 0.0014323800000000 ] - [ 0.0024146800000000, -0.0007981600000000, 0.0015662300000000 ] - [ 0.0025763700000000, -0.0007018000000000, 0.0015003200000000 ] - [ -0.0010196200000000, 0.0053988200000000, 0.0019401300000000 ] - [ -0.0002120000000000, 0.0031670300000000, 0.0009709000000000 ] - [ 0.0005030900000000, 0.0035640000000000, 0.0014537900000000 ] - [ -0.0000476500000000, 0.0030992700000000, 0.0011413100000000 ] - [ -0.0010127000000000, -0.0006700900000000, 0.0002254900000000 ] - [ -0.0002127600000000, -0.0028968800000000, 0.0011988100000000 ] - [ 0.0005062300000000, -0.0024998900000000, 0.0007137600000000 ] - [ -0.0000477800000000, -0.0029664700000000, 0.0010286400000000 ] - [ 0.0007149800000000, 0.0072051400000000, -0.0006735100000000 ] - [ -0.0002526800000000, 0.0080157500000000, -0.0008637700000000 ] - [ 0.0006713200000000, 0.0070524500000000, -0.0014958300000000 ] - [ -0.0000877200000000, 0.0080820900000000, -0.0010910400000000 ] - [ 0.0007106300000000, -0.0091033800000000, -0.0013840900000000 ] - [ -0.0002514200000000, -0.0082926000000000, -0.0011971500000000 ] - [ 0.0006716600000000, -0.0092573700000000, -0.0005681000000000 ] - [ -0.0000876100000000, -0.0082267400000000, -0.0009696100000000 ] - [ 0.0029998400000000, 0.0006034100000000, 0.0009086600000000 ] - [ 0.0023998100000000, 0.0006952500000000, 0.0014251700000000 ] - [ 0.0044684200000000, 0.0011350400000000, 0.0033516000000000 ] - [ 0.0023446000000000, 0.0007064500000000, 0.0014947300000000 ] - [ -0.0019694900000000, -0.0007941200000000, 0.0020162300000000 ] - [ -0.0025741600000000, -0.0007047900000000, 0.0014991400000000 ] - [ -0.0005100800000000, -0.0001986300000000, -0.0003739300000000 ] - [ -0.0026289200000000, -0.0006935200000000, 0.0014299800000000 ] - [ -0.0023717900000000, 0.0005675600000000, 0.0015655500000000 ] - [ -0.0026564100000000, 0.0007156200000000, 0.0013074400000000 ] - [ -0.0016620700000000, 0.0009666200000000, 0.0015163000000000 ] - [ -0.0027593400000000, 0.0006546700000000, 0.0016092400000000 ] - [ 0.0025989700000000, -0.0008280700000000, 0.0013509600000000 ] - [ 0.0023168800000000, -0.0006845300000000, 0.0016174300000000 ] - [ 0.0033164600000000, -0.0004332500000000, 0.0014055800000000 ] - [ 0.0022166000000000, -0.0007450000000000, 0.0013165300000000 ] - [ -0.0000762000000000, 0.0027559800000000, 0.0011755900000000 ] - [ -0.0000076700000000, 0.0029818300000000, 0.0010697600000000 ] - [ -0.0008181600000000, 0.0017611400000000, 0.0003399600000000 ] - [ 0.0000063200000000, 0.0029014700000000, 0.0011254100000000 ] - [ -0.0000762200000000, -0.0033087400000000, 0.0009937000000000 ] - [ -0.0000070600000000, -0.0030841100000000, 0.0011001000000000 ] - [ -0.0008127100000000, -0.0043077300000000, 0.0018233900000000 ] - [ 0.0000060100000000, -0.0031638700000000, 0.0010450500000000 ] - [ 0.0037227700000000, 0.0104242500000000, -0.0028450000000000 ] - [ 0.0000008300000000, 0.0082716500000000, -0.0011194300000000 ] - [ -0.0000616900000000, 0.0085577000000000, -0.0014367000000000 ] - [ 0.0000106100000000, 0.0082032100000000, -0.0010255000000000 ] - [ 0.0037148100000000, -0.0059142500000000, 0.0007668200000000 ] - [ 0.0000006600000000, -0.0080360200000000, -0.0009412600000000 ] - [ -0.0000612900000000, -0.0077505600000000, -0.0006250200000000 ] - [ 0.0000104000000000, -0.0081061600000000, -0.0010361500000000 ] - [ -0.0086943100000000, -0.0388938000000000, -0.0017135900000000 ] - [ 0.0001352000000000, -0.0000574000000000, -0.0018731400000000 ] - [ 0.0001624400000000, -0.0004920900000000, -0.0018723600000000 ] - [ 0.0000643500000000, -0.0000511900000000, -0.0018733200000000 ] - [ 0.0003763200000000, -0.0007171300000000, -0.0013718900000000 ] - [ 0.0003716000000000, -0.0007166100000000, -0.0023752900000000 ] - [ -0.0001536900000000, -0.0001121000000000, -0.0017633400000000 ] - [ -0.0001520700000000, -0.0001133500000000, -0.0019821400000000 ] - [ 0.0016402300000000, 0.0027296300000000, -0.0009385000000000 ] - [ -0.0000192200000000, 0.0036821500000000, 0.0012395600000000 ] - [ 0.0007455400000000, 0.0037897500000000, 0.0024778400000000 ] - [ -0.0000945700000000, 0.0036921600000000, 0.0012584500000000 ] - [ 0.0016382500000000, -0.0047212200000000, 0.0033311900000000 ] - [ -0.0000212100000000, -0.0037767500000000, 0.0011607400000000 ] - [ 0.0007430800000000, -0.0036652300000000, -0.0000820200000000 ] - [ -0.0000929300000000, -0.0037659400000000, 0.0011427600000000 ] - [ -0.0008349000000000, 0.0024975700000000, -0.0018719300000000 ] - [ 0.0001438500000000, 0.0000765500000000, -0.0018739000000000 ] - [ 0.0004184100000000, 0.0024977200000000, -0.0018716200000000 ] - [ 0.0000827600000000, 0.0000765100000000, -0.0018729000000000 ] - [ 0.0000096400000000, 0.0003201000000000, -0.0016794000000000 ] - [ 0.0000084400000000, 0.0003226600000000, -0.0020686400000000 ] - [ 0.0001100100000000, 0.0003221300000000, -0.0021939700000000 ] - [ 0.0001136900000000, 0.0003208000000000, -0.0015514500000000 ] - [ -0.0050971200000000, 0.0082041000000000, 0.0009597100000000 ] - [ 0.0004138800000000, 0.0038024500000000, 0.0010297000000000 ] - [ -0.0001595900000000, 0.0038021300000000, 0.0010110400000000 ] - [ 0.0000479700000000, 0.0037517300000000, 0.0012132500000000 ] - [ -0.0051495300000000, 0.0007768900000000, 0.0014424600000000 ] - [ 0.0004151600000000, -0.0036564600000000, 0.0013722100000000 ] - [ -0.0001611100000000, -0.0036568300000000, 0.0013927900000000 ] - [ 0.0000489300000000, -0.0037063400000000, 0.0011862500000000 ] - [ -0.0014212000000000, 0.0064401900000000, -0.0018273300000000 ] - [ 0.0002336400000000, 0.0054880600000000, -0.0021292800000000 ] - [ -0.0037175300000000, 0.0048668000000000, -0.0039749300000000 ] - [ 0.0002803300000000, 0.0054873300000000, -0.0025113100000000 ] - [ -0.0014347700000000, -0.0046180600000000, -0.0027774900000000 ] - [ 0.0002346500000000, -0.0055626700000000, -0.0024827000000000 ] - [ -0.0037252400000000, -0.0061733200000000, -0.0006318600000000 ] - [ 0.0002792600000000, -0.0055607800000000, -0.0021018300000000 ] - [ 0.0080249800000000, 0.0094192900000000, 0.0009155600000000 ] - [ -0.0000551000000000, 0.0055304300000000, -0.0022639500000000 ] - [ 0.0003968200000000, 0.0055061800000000, -0.0022750800000000 ] - [ -0.0000467000000000, 0.0055405400000000, -0.0022309600000000 ] - [ 0.0079427600000000, -0.0016452800000000, -0.0054972700000000 ] - [ -0.0000561900000000, -0.0055225500000000, -0.0023489400000000 ] - [ 0.0003961400000000, -0.0055360500000000, -0.0023322300000000 ] - [ -0.0000474000000000, -0.0055083000000000, -0.0023782200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0033899000000000, -0.0022295600000000, 0.0064258800000000 ] - [ 0.0023402200000000, 0.0006728500000000, 0.0015904700000000 ] - [ 0.0022723300000000, 0.0008071400000000, 0.0005126100000000 ] - [ 0.0025216500000000, 0.0007098100000000, 0.0013445500000000 ] - [ -0.0033899000000000, 0.0022295600000000, 0.0064258800000000 ] - [ -0.0023402200000000, -0.0006728500000000, 0.0015904700000000 ] - [ -0.0022723300000000, -0.0008071400000000, 0.0005126100000000 ] - [ -0.0025216500000000, -0.0007098100000000, 0.0013445500000000 ] - [ -0.0020098200000000, 0.0003787000000000, 0.0028747500000000 ] - [ -0.0029741500000000, 0.0007189100000000, 0.0019607400000000 ] - [ -0.0026788900000000, 0.0007708300000000, 0.0009331900000000 ] - [ -0.0023826500000000, 0.0007276100000000, 0.0011312200000000 ] - [ 0.0020098200000000, -0.0003787000000000, 0.0028747500000000 ] - [ 0.0029741500000000, -0.0007189100000000, 0.0019607400000000 ] - [ 0.0026788900000000, -0.0007708300000000, 0.0009331900000000 ] - [ 0.0023826500000000, -0.0007276100000000, 0.0011312200000000 ] - [ -0.0038176300000000, 0.0032434800000000, 0.0044490700000000 ] - [ -0.0000847400000000, 0.0030580800000000, 0.0011472600000000 ] - [ -0.0004939500000000, 0.0030144800000000, 0.0002623300000000 ] - [ 0.0000764600000000, 0.0030226300000000, 0.0010174500000000 ] - [ 0.0038176300000000, -0.0032434800000000, 0.0044490700000000 ] - [ 0.0000847400000000, -0.0030580800000000, 0.0011472600000000 ] - [ 0.0004939500000000, -0.0030144800000000, 0.0002623300000000 ] - [ -0.0000764600000000, -0.0030226300000000, 0.0010174500000000 ] - [ -0.0002713700000000, 0.0088402500000000, -0.0011702500000000 ] - [ 0.0000328200000000, 0.0081219600000000, -0.0010250000000000 ] - [ 0.0008214100000000, 0.0074367400000000, -0.0020561100000000 ] - [ -0.0001152600000000, 0.0081032000000000, -0.0011085800000000 ] - [ 0.0002713700000000, -0.0088402500000000, -0.0011702500000000 ] - [ -0.0000328200000000, -0.0081219600000000, -0.0010250000000000 ] - [ -0.0008214100000000, -0.0074367400000000, -0.0020561100000000 ] - [ 0.0001152600000000, -0.0081032000000000, -0.0011085800000000 ] - [ 0.0026531100000000, 0.0002318500000000, 0.0004820900000000 ] - [ 0.0024607000000000, 0.0007170300000000, 0.0014131800000000 ] - [ 0.0008601000000000, 0.0015863000000000, 0.0010206300000000 ] - [ 0.0025950200000000, 0.0006985500000000, 0.0015041900000000 ] - [ -0.0026531100000000, -0.0002318500000000, 0.0004820900000000 ] - [ -0.0024607000000000, -0.0007170300000000, 0.0014131800000000 ] - [ -0.0008601000000000, -0.0015863000000000, 0.0010206300000000 ] - [ -0.0025950200000000, -0.0006985500000000, 0.0015041900000000 ] - [ -0.0020302600000000, 0.0004218500000000, 0.0006333600000000 ] - [ -0.0026243400000000, 0.0006782000000000, 0.0013798900000000 ] - [ -0.0034501900000000, 0.0008400100000000, 0.0015532100000000 ] - [ -0.0022052800000000, 0.0006403900000000, 0.0014410800000000 ] - [ 0.0020302600000000, -0.0004218500000000, 0.0006333600000000 ] - [ 0.0026243400000000, -0.0006782000000000, 0.0013798900000000 ] - [ 0.0034501900000000, -0.0008400100000000, 0.0015532100000000 ] - [ 0.0022052800000000, -0.0006403900000000, 0.0014410800000000 ] - [ 0.0001077600000000, 0.0030320200000000, 0.0004710700000000 ] - [ -0.0000971500000000, 0.0030565900000000, 0.0009221000000000 ] - [ 0.0000112000000000, 0.0025881100000000, 0.0023241400000000 ] - [ 0.0000734500000000, 0.0030123900000000, 0.0013444100000000 ] - [ -0.0001077600000000, -0.0030320200000000, 0.0004710700000000 ] - [ 0.0000971500000000, -0.0030565900000000, 0.0009221000000000 ] - [ -0.0000112000000000, -0.0025881100000000, 0.0023241400000000 ] - [ -0.0000734500000000, -0.0030123900000000, 0.0013444100000000 ] - [ -0.0104629700000000, 0.0067762400000000, 0.0069037300000000 ] - [ -0.0000602200000000, 0.0081304700000000, -0.0007655400000000 ] - [ -0.0000435400000000, 0.0080941200000000, -0.0020218000000000 ] - [ 0.0000508200000000, 0.0081892100000000, -0.0012479900000000 ] - [ 0.0104629700000000, -0.0067762400000000, 0.0069037300000000 ] - [ 0.0000602200000000, -0.0081304700000000, -0.0007655400000000 ] - [ 0.0000435400000000, -0.0080941200000000, -0.0020218000000000 ] - [ -0.0000508200000000, -0.0081892100000000, -0.0012479900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0298893800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020519800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007732000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017502700000000 ] - [ 0.0001346300000000, 0.0005003300000000, -0.0035067400000000 ] - [ -0.0001346300000000, -0.0005003300000000, -0.0035067400000000 ] - [ -0.0001831300000000, 0.0001096200000000, -0.0013719000000000 ] - [ 0.0001831300000000, -0.0001096200000000, -0.0013719000000000 ] - [ -0.0018386100000000, 0.0019430100000000, 0.0032261600000000 ] - [ 0.0002729500000000, 0.0037245600000000, 0.0012488900000000 ] - [ 0.0012421100000000, 0.0043508700000000, 0.0024124900000000 ] - [ -0.0002454500000000, 0.0037212800000000, 0.0013043200000000 ] - [ 0.0018386100000000, -0.0019430100000000, 0.0032261600000000 ] - [ -0.0002729500000000, -0.0037245600000000, 0.0012488900000000 ] - [ -0.0012421100000000, -0.0043508700000000, 0.0024124900000000 ] - [ 0.0002454500000000, -0.0037212800000000, 0.0013043200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010775300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018767300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010803100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018765800000000 ] - [ 0.0003835900000000, -0.0003219100000000, -0.0018451400000000 ] - [ -0.0003835900000000, 0.0003219100000000, -0.0018451400000000 ] - [ -0.0004186900000000, 0.0001953600000000, -0.0018451000000000 ] - [ 0.0004186900000000, -0.0001953600000000, -0.0018451000000000 ] - [ 0.0004547500000000, 0.0034295400000000, -0.0024196200000000 ] - [ 0.0000243200000000, 0.0037148200000000, 0.0008860700000000 ] - [ 0.0000048800000000, 0.0038223300000000, 0.0025016600000000 ] - [ -0.0000522000000000, 0.0037118100000000, 0.0014355400000000 ] - [ -0.0004547500000000, -0.0034295400000000, -0.0024196200000000 ] - [ -0.0000243200000000, -0.0037148200000000, 0.0008860700000000 ] - [ -0.0000048800000000, -0.0038223300000000, 0.0025016600000000 ] - [ 0.0000522000000000, -0.0037118100000000, 0.0014355400000000 ] - [ -0.0004324300000000, 0.0080720100000000, 0.0007399100000000 ] - [ 0.0000685100000000, 0.0055301500000000, -0.0022846000000000 ] - [ 0.0034245900000000, 0.0058161500000000, 0.0000950000000000 ] - [ -0.0002203600000000, 0.0055806400000000, -0.0021345500000000 ] - [ 0.0004324300000000, -0.0080720100000000, 0.0007399100000000 ] - [ -0.0000685100000000, -0.0055301500000000, -0.0022846000000000 ] - [ -0.0034245900000000, -0.0058161500000000, 0.0000950000000000 ] - [ 0.0002203600000000, -0.0055806400000000, -0.0021345500000000 ] - [ -0.0022947000000000, 0.0084416500000000, -0.0077895500000000 ] - [ 0.0002225200000000, 0.0056626000000000, -0.0029479000000000 ] - [ 0.0002460500000000, 0.0054420200000000, -0.0012309700000000 ] - [ -0.0000185000000000, 0.0055301400000000, -0.0019333300000000 ] - [ 0.0022947000000000, -0.0084416500000000, -0.0077895500000000 ] - [ -0.0002225200000000, -0.0056626000000000, -0.0029479000000000 ] - [ -0.0002460500000000, -0.0054420200000000, -0.0012309700000000 ] - [ 0.0000185000000000, -0.0055301400000000, -0.0019333300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0015982000000000, 0.0037165500000000, -0.0035358200000000 ] - [ 0.0026303800000000, 0.0007314900000000, 0.0013351000000000 ] - [ 0.0026961900000000, 0.0005969100000000, 0.0024116300000000 ] - [ 0.0024493100000000, 0.0006944300000000, 0.0015811700000000 ] - [ -0.0015982000000000, -0.0037165500000000, -0.0035358200000000 ] - [ -0.0026303800000000, -0.0007314900000000, 0.0013351000000000 ] - [ -0.0026961900000000, -0.0005969100000000, 0.0024116300000000 ] - [ -0.0024493100000000, -0.0006944300000000, 0.0015811700000000 ] - [ -0.0029599500000000, 0.0010242300000000, 0.0000524300000000 ] - [ -0.0019953700000000, 0.0006852100000000, 0.0009655100000000 ] - [ -0.0022929100000000, 0.0006333800000000, 0.0019926700000000 ] - [ -0.0025870800000000, 0.0006767000000000, 0.0017937100000000 ] - [ 0.0029599500000000, -0.0010242300000000, 0.0000524300000000 ] - [ 0.0019953700000000, -0.0006852100000000, 0.0009655100000000 ] - [ 0.0022929100000000, -0.0006333800000000, 0.0019926700000000 ] - [ 0.0025870800000000, -0.0006767000000000, 0.0017937100000000 ] - [ 0.0039556400000000, 0.0027820200000000, -0.0023557400000000 ] - [ 0.0000847900000000, 0.0030021300000000, 0.0010229700000000 ] - [ 0.0004899200000000, 0.0030458300000000, 0.0019061000000000 ] - [ -0.0000761900000000, 0.0030377600000000, 0.0011534900000000 ] - [ -0.0039556400000000, -0.0027820200000000, -0.0023557400000000 ] - [ -0.0000847900000000, -0.0030021300000000, 0.0010229700000000 ] - [ -0.0004899200000000, -0.0030458300000000, 0.0019061000000000 ] - [ 0.0000761900000000, -0.0030377600000000, 0.0011534900000000 ] - [ 0.0002704000000000, 0.0074688600000000, -0.0008923300000000 ] - [ -0.0000329100000000, 0.0081916600000000, -0.0010355900000000 ] - [ -0.0008204800000000, 0.0088770200000000, -0.0000052600000000 ] - [ 0.0001152800000000, 0.0082111300000000, -0.0009506500000000 ] - [ -0.0002704000000000, -0.0074688600000000, -0.0008923300000000 ] - [ 0.0000329100000000, -0.0081916600000000, -0.0010355900000000 ] - [ 0.0008204800000000, -0.0088770200000000, -0.0000052600000000 ] - [ -0.0001152800000000, -0.0082111300000000, -0.0009506500000000 ] - [ 0.0023127100000000, 0.0011791000000000, 0.0024439200000000 ] - [ 0.0025098900000000, 0.0006874500000000, 0.0015124600000000 ] - [ 0.0041167800000000, -0.0002248500000000, 0.0019657500000000 ] - [ 0.0023742500000000, 0.0007059400000000, 0.0014215300000000 ] - [ -0.0023127100000000, -0.0011791000000000, 0.0024439200000000 ] - [ -0.0025098900000000, -0.0006874500000000, 0.0015124600000000 ] - [ -0.0041167800000000, 0.0002248500000000, 0.0019657500000000 ] - [ -0.0023742500000000, -0.0007059400000000, 0.0014215300000000 ] - [ -0.0029386100000000, 0.0009802200000000, 0.0022858700000000 ] - [ -0.0023456600000000, 0.0007262400000000, 0.0015455500000000 ] - [ -0.0015247000000000, 0.0005635400000000, 0.0013729500000000 ] - [ -0.0027673300000000, 0.0007637700000000, 0.0014863300000000 ] - [ 0.0029386100000000, -0.0009802200000000, 0.0022858700000000 ] - [ 0.0023456600000000, -0.0007262400000000, 0.0015455500000000 ] - [ 0.0015247000000000, -0.0005635400000000, 0.0013729500000000 ] - [ 0.0027673300000000, -0.0007637700000000, 0.0014863300000000 ] - [ -0.0001082600000000, 0.0030280500000000, 0.0016980200000000 ] - [ 0.0000971400000000, 0.0030033800000000, 0.0012478400000000 ] - [ -0.0000149100000000, 0.0034742100000000, -0.0001512700000000 ] - [ -0.0000728000000000, 0.0030474600000000, 0.0008261500000000 ] - [ 0.0001082600000000, -0.0030280500000000, 0.0016980200000000 ] - [ -0.0000971400000000, -0.0030033800000000, 0.0012478400000000 ] - [ 0.0000149100000000, -0.0034742100000000, -0.0001512700000000 ] - [ 0.0000728000000000, -0.0030474600000000, 0.0008261500000000 ] - [ 0.0102774400000000, 0.0094907600000000, -0.0089146200000000 ] - [ 0.0000594900000000, 0.0081830100000000, -0.0012947000000000 ] - [ 0.0000447200000000, 0.0082206600000000, -0.0000393200000000 ] - [ -0.0000510200000000, 0.0081242000000000, -0.0008126900000000 ] - [ -0.0102774400000000, -0.0094907600000000, -0.0089146200000000 ] - [ -0.0000594900000000, -0.0081830100000000, -0.0012947000000000 ] - [ -0.0000447200000000, -0.0082206600000000, -0.0000393200000000 ] - [ 0.0000510200000000, -0.0081242000000000, -0.0008126900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0261408400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017109000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029891700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020132400000000 ] - [ -0.0001332000000000, -0.0005031200000000, -0.0002527200000000 ] - [ 0.0001332000000000, 0.0005031200000000, -0.0002527200000000 ] - [ 0.0001808400000000, -0.0001089600000000, -0.0023901000000000 ] - [ -0.0001808400000000, 0.0001089600000000, -0.0023901000000000 ] - [ 0.0018562100000000, 0.0055188900000000, -0.0008246800000000 ] - [ -0.0002723200000000, 0.0037201200000000, 0.0011597400000000 ] - [ -0.0012300500000000, 0.0030967600000000, -0.0000054500000000 ] - [ 0.0002441400000000, 0.0037232800000000, 0.0011050700000000 ] - [ -0.0018562100000000, -0.0055188900000000, -0.0008246800000000 ] - [ 0.0002723200000000, -0.0037201200000000, 0.0011597400000000 ] - [ 0.0012300500000000, -0.0030967600000000, -0.0000054500000000 ] - [ -0.0002441400000000, -0.0037232800000000, 0.0011050700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026729900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018864200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026766600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018867500000000 ] - [ -0.0003830000000000, 0.0003208400000000, -0.0019178900000000 ] - [ 0.0003830000000000, -0.0003208400000000, -0.0019178900000000 ] - [ 0.0004163500000000, -0.0001936600000000, -0.0019182700000000 ] - [ -0.0004163500000000, 0.0001936600000000, -0.0019182700000000 ] - [ -0.0004669200000000, 0.0040314800000000, 0.0048178000000000 ] - [ -0.0000239400000000, 0.0037301400000000, 0.0015238200000000 ] - [ -0.0000024300000000, 0.0036218800000000, -0.0000914900000000 ] - [ 0.0000515600000000, 0.0037326100000000, 0.0009730300000000 ] - [ 0.0004669200000000, -0.0040314800000000, 0.0048178000000000 ] - [ 0.0000239400000000, -0.0037301400000000, 0.0015238200000000 ] - [ 0.0000024300000000, -0.0036218800000000, -0.0000914900000000 ] - [ -0.0000515600000000, -0.0037326100000000, 0.0009730300000000 ] - [ 0.0004525200000000, 0.0029723300000000, -0.0053460100000000 ] - [ -0.0000687600000000, 0.0055167400000000, -0.0023216600000000 ] - [ -0.0034114200000000, 0.0052273100000000, -0.0046890700000000 ] - [ 0.0002215100000000, 0.0054652700000000, -0.0024744200000000 ] - [ -0.0004525200000000, -0.0029723300000000, -0.0053460100000000 ] - [ 0.0000687600000000, -0.0055167400000000, -0.0023216600000000 ] - [ 0.0034114200000000, -0.0052273100000000, -0.0046890700000000 ] - [ -0.0002215100000000, -0.0054652700000000, -0.0024744200000000 ] - [ 0.0022734400000000, 0.0025807900000000, 0.0031739900000000 ] - [ -0.0002229900000000, 0.0053839400000000, -0.0016592700000000 ] - [ -0.0002439300000000, 0.0056060400000000, -0.0033752000000000 ] - [ 0.0000181800000000, 0.0055170300000000, -0.0026727300000000 ] - [ -0.0022734400000000, -0.0025807900000000, 0.0031739900000000 ] - [ 0.0002229900000000, -0.0053839400000000, -0.0016592700000000 ] - [ 0.0002439300000000, -0.0056060400000000, -0.0033752000000000 ] - [ -0.0000181800000000, -0.0055170300000000, -0.0026727300000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0139487400000000, -0.0019482600000000, -0.0041565700000000 ] - [ 0.0017670500000000, 0.0006910700000000, 0.0013185100000000 ] - [ 0.0034520400000000, 0.0006972300000000, 0.0012108400000000 ] - [ 0.0018807200000000, 0.0006924100000000, 0.0015808400000000 ] - [ -0.0022444200000000, -0.0006567700000000, 0.0015885600000000 ] - [ -0.0027857800000000, -0.0007391600000000, 0.0013122100000000 ] - [ -0.0022364700000000, -0.0007417700000000, 0.0012300000000000 ] - [ -0.0028073500000000, -0.0006774000000000, 0.0017484200000000 ] - [ 0.0092051500000000, 0.0034617000000000, 0.0073521600000000 ] - [ -0.0032033700000000, 0.0007130800000000, 0.0016056000000000 ] - [ -0.0015099200000000, 0.0007097600000000, 0.0017097700000000 ] - [ -0.0030902700000000, 0.0007119000000000, 0.0013454900000000 ] - [ 0.0021843400000000, -0.0006650700000000, 0.0016118500000000 ] - [ 0.0027304900000000, -0.0007472300000000, 0.0013356500000000 ] - [ 0.0021631200000000, -0.0007265500000000, 0.0011784900000000 ] - [ 0.0027380600000000, -0.0006626600000000, 0.0016958700000000 ] - [ 0.0023610600000000, 0.0030488600000000, 0.0010753600000000 ] - [ -0.0004173300000000, 0.0030305600000000, 0.0010848600000000 ] - [ 0.0004314800000000, 0.0030282000000000, 0.0010833900000000 ] - [ -0.0003377700000000, 0.0030303700000000, 0.0010850200000000 ] - [ -0.0009857700000000, -0.0032772700000000, 0.0018059800000000 ] - [ -0.0009921700000000, -0.0027838700000000, 0.0003578900000000 ] - [ -0.0000875300000000, -0.0031692500000000, 0.0009859700000000 ] - [ -0.0000856200000000, -0.0028918000000000, 0.0011848900000000 ] - [ -0.0008549300000000, 0.0087544200000000, -0.0004252700000000 ] - [ -0.0008569600000000, 0.0075534900000000, -0.0016399200000000 ] - [ -0.0000011300000000, 0.0083192000000000, -0.0014056400000000 ] - [ 0.0000014100000000, 0.0079936900000000, -0.0006536700000000 ] - [ 0.0010044700000000, -0.0081580800000000, -0.0010308500000000 ] - [ -0.0004741300000000, -0.0081563600000000, -0.0010304600000000 ] - [ 0.0002932100000000, -0.0081573600000000, -0.0010322400000000 ] - [ -0.0003445800000000, -0.0081561900000000, -0.0010303100000000 ] - [ 0.0034278800000000, 0.0003251700000000, 0.0013583600000000 ] - [ 0.0019330200000000, 0.0006704300000000, 0.0014369600000000 ] - [ 0.0029123700000000, 0.0007237400000000, 0.0014958800000000 ] - [ 0.0020961300000000, 0.0006950600000000, 0.0014417800000000 ] - [ -0.0051891500000000, -0.0001995800000000, 0.0009739100000000 ] - [ -0.0043179900000000, -0.0008095400000000, 0.0014157500000000 ] - [ -0.0025195100000000, -0.0006606500000000, 0.0017782700000000 ] - [ -0.0027750300000000, -0.0007127200000000, 0.0013902700000000 ] - [ -0.0015369000000000, 0.0010800600000000, 0.0015685300000000 ] - [ -0.0030380300000000, 0.0007337700000000, 0.0014885200000000 ] - [ -0.0020557300000000, 0.0006797300000000, 0.0014266000000000 ] - [ -0.0028753800000000, 0.0007094200000000, 0.0014834900000000 ] - [ 0.0006538200000000, -0.0005954600000000, 0.0015093600000000 ] - [ -0.0001061200000000, -0.0011923900000000, 0.0019110800000000 ] - [ 0.0021945900000000, -0.0006918700000000, 0.0015349300000000 ] - [ 0.0024545800000000, -0.0007438700000000, 0.0011477000000000 ] - [ 0.0023000400000000, 0.0030255700000000, 0.0010903300000000 ] - [ -0.0006783000000000, 0.0030301700000000, 0.0010853100000000 ] - [ 0.0019011500000000, 0.0030297900000000, 0.0010827200000000 ] - [ -0.0003606900000000, 0.0030304600000000, 0.0010845700000000 ] - [ -0.0002571200000000, -0.0025230700000000, 0.0008384900000000 ] - [ -0.0002569700000000, -0.0035407300000000, 0.0013326900000000 ] - [ -0.0000500700000000, -0.0028950000000000, 0.0012702000000000 ] - [ -0.0000486000000000, -0.0031655300000000, 0.0008991900000000 ] - [ -0.0001017400000000, 0.0079058700000000, -0.0006863700000000 ] - [ -0.0001000900000000, 0.0084079500000000, -0.0013765100000000 ] - [ -0.0000353300000000, 0.0077424700000000, -0.0014559200000000 ] - [ -0.0000336100000000, 0.0085728800000000, -0.0006011800000000 ] - [ 0.0016046800000000, -0.0081521200000000, -0.0010336300000000 ] - [ -0.0004535600000000, -0.0081562500000000, -0.0010309200000000 ] - [ 0.0011273900000000, -0.0081333200000000, -0.0010011400000000 ] - [ -0.0007263200000000, -0.0081560000000000, -0.0010298000000000 ] - [ -0.0000867500000000, 0.0016360200000000, -0.0037221400000000 ] - [ 0.0007978300000000, -0.0000205700000000, -0.0016065500000000 ] - [ -0.0008298700000000, 0.0007434100000000, -0.0006469500000000 ] - [ 0.0006220000000000, -0.0000939100000000, -0.0021259100000000 ] - [ 0.0007961800000000, 0.0000200200000000, -0.0021519700000000 ] - [ -0.0000906200000000, -0.0016426900000000, -0.0000273500000000 ] - [ 0.0006225200000000, 0.0000933600000000, -0.0016362300000000 ] - [ -0.0008471500000000, -0.0007448100000000, -0.0031191600000000 ] - [ -0.0231886400000000, 0.0035403000000000, 0.0009528700000000 ] - [ 0.0011187300000000, 0.0037222900000000, 0.0012039600000000 ] - [ -0.0005057700000000, 0.0037220800000000, 0.0012072800000000 ] - [ 0.0004265700000000, 0.0037221600000000, 0.0012038400000000 ] - [ 0.0002927900000000, -0.0033180800000000, 0.0012217400000000 ] - [ 0.0002919000000000, -0.0041298500000000, 0.0011858300000000 ] - [ -0.0000092500000000, -0.0036802900000000, 0.0012663300000000 ] - [ -0.0000110800000000, -0.0037645400000000, 0.0011416900000000 ] - [ 0.0010032800000000, -0.0051046700000000, -0.0014202200000000 ] - [ 0.0009106500000000, 0.0004147100000000, -0.0018564300000000 ] - [ -0.0005240100000000, -0.0001607200000000, -0.0018758700000000 ] - [ 0.0004399400000000, 0.0000482800000000, -0.0019323400000000 ] - [ 0.0009095500000000, -0.0004136800000000, -0.0019045700000000 ] - [ 0.0009970200000000, 0.0051422300000000, -0.0023422400000000 ] - [ 0.0004410500000000, -0.0000484500000000, -0.0018285300000000 ] - [ -0.0005241600000000, 0.0001600000000000, -0.0018831600000000 ] - [ -0.0005287600000000, 0.0037245600000000, 0.0012013300000000 ] - [ 0.0004592900000000, 0.0037221400000000, 0.0012040500000000 ] - [ -0.0005287800000000, 0.0037223200000000, 0.0012056200000000 ] - [ 0.0004589900000000, 0.0037221100000000, 0.0012034900000000 ] - [ 0.0007720000000000, -0.0037827800000000, 0.0004487700000000 ] - [ 0.0007647100000000, -0.0036600300000000, 0.0019626400000000 ] - [ 0.0007661500000000, -0.0042063300000000, 0.0030655600000000 ] - [ 0.0007706400000000, -0.0032360000000000, -0.0006673300000000 ] - [ -0.0014673900000000, 0.0055338600000000, -0.0022960400000000 ] - [ 0.0007037200000000, 0.0055230900000000, -0.0023032500000000 ] - [ -0.0005405700000000, 0.0055261400000000, -0.0023013900000000 ] - [ 0.0005514900000000, 0.0055232100000000, -0.0023037400000000 ] - [ 0.0042631400000000, -0.0057365800000000, -0.0052579300000000 ] - [ 0.0042952300000000, -0.0053028000000000, 0.0006585500000000 ] - [ 0.0002982300000000, -0.0055638200000000, -0.0022054100000000 ] - [ 0.0002939600000000, -0.0054820500000000, -0.0024009200000000 ] - [ -0.0100878900000000, 0.0055133400000000, -0.0023201600000000 ] - [ 0.0009192600000000, 0.0055226300000000, -0.0023024900000000 ] - [ -0.0020408500000000, 0.0055103000000000, -0.0022858900000000 ] - [ 0.0009160100000000, 0.0055236800000000, -0.0023042800000000 ] - [ 0.0001283000000000, -0.0054885200000000, -0.0024161900000000 ] - [ 0.0001251900000000, -0.0055593200000000, -0.0021896000000000 ] - [ -0.0001379000000000, -0.0055248500000000, -0.0014365000000000 ] - [ -0.0001421500000000, -0.0055222400000000, -0.0031749200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003405100000000, 0.0036732500000000, 0.0036982100000000 ] - [ 0.0024677900000000, 0.0007145100000000, 0.0014487500000000 ] - [ 0.0023263100000000, 0.0017798400000000, 0.0013185800000000 ] - [ 0.0024820200000000, 0.0007048000000000, 0.0014770500000000 ] - [ -0.0030336800000000, -0.0009288000000000, 0.0016214200000000 ] - [ -0.0023363000000000, -0.0006847700000000, 0.0014639200000000 ] - [ -0.0025537800000000, -0.0008194200000000, 0.0013677500000000 ] - [ -0.0024762300000000, -0.0007068600000000, 0.0014856300000000 ] - [ 0.0003405100000000, 0.0036732500000000, 0.0036982100000000 ] - [ -0.0024677900000000, 0.0007145100000000, 0.0014487500000000 ] - [ -0.0023263100000000, 0.0017798400000000, 0.0013185800000000 ] - [ -0.0024820200000000, 0.0007048000000000, 0.0014770500000000 ] - [ 0.0023363000000000, -0.0006847700000000, 0.0014639200000000 ] - [ 0.0030336800000000, -0.0009288000000000, 0.0016214200000000 ] - [ 0.0024762300000000, -0.0007068600000000, 0.0014856300000000 ] - [ 0.0025537800000000, -0.0008194200000000, 0.0013677500000000 ] - [ 0.0000000000000000, 0.0077934100000000, -0.0036130800000000 ] - [ 0.0000000000000000, 0.0030641700000000, 0.0010665600000000 ] - [ 0.0000000000000000, 0.0029331400000000, 0.0011469000000000 ] - [ 0.0000000000000000, 0.0030393700000000, 0.0010888900000000 ] - [ -0.0000366000000000, -0.0026984500000000, 0.0011675200000000 ] - [ 0.0000366000000000, -0.0026984500000000, 0.0011675200000000 ] - [ 0.0000246700000000, -0.0029288500000000, 0.0009935800000000 ] - [ -0.0000246700000000, -0.0029288500000000, 0.0009935800000000 ] - [ 0.0003940300000000, 0.0081561600000000, -0.0009643900000000 ] - [ -0.0003940300000000, 0.0081561600000000, -0.0009643900000000 ] - [ -0.0000495000000000, 0.0081131400000000, -0.0010459500000000 ] - [ 0.0000495000000000, 0.0081131400000000, -0.0010459500000000 ] - [ 0.0000000000000000, -0.0136982300000000, -0.0006316500000000 ] - [ 0.0000000000000000, -0.0081920600000000, -0.0010591900000000 ] - [ 0.0000000000000000, -0.0085357100000000, -0.0009744100000000 ] - [ 0.0000000000000000, -0.0081658200000000, -0.0010205600000000 ] - [ 0.0024314500000000, -0.0012305400000000, 0.0008909400000000 ] - [ 0.0024992000000000, 0.0006899700000000, 0.0014537000000000 ] - [ 0.0024589300000000, 0.0005780200000000, 0.0015718400000000 ] - [ 0.0024991800000000, 0.0007043700000000, 0.0014779300000000 ] - [ -0.0022712400000000, 0.0006442600000000, 0.0016320600000000 ] - [ -0.0026408400000000, -0.0007443100000000, 0.0014663600000000 ] - [ -0.0022708900000000, -0.0006743000000000, 0.0013459900000000 ] - [ -0.0025256800000000, -0.0006910700000000, 0.0014105600000000 ] - [ -0.0024314500000000, -0.0012305400000000, 0.0008909400000000 ] - [ -0.0024992000000000, 0.0006899700000000, 0.0014537000000000 ] - [ -0.0024589300000000, 0.0005780200000000, 0.0015718400000000 ] - [ -0.0024991800000000, 0.0007043700000000, 0.0014779300000000 ] - [ 0.0026408400000000, -0.0007443100000000, 0.0014663600000000 ] - [ 0.0022712400000000, 0.0006442600000000, 0.0016320600000000 ] - [ 0.0025256800000000, -0.0006910700000000, 0.0014105600000000 ] - [ 0.0022708900000000, -0.0006743000000000, 0.0013459900000000 ] - [ 0.0000000000000000, 0.0068972800000000, 0.0012090300000000 ] - [ 0.0000000000000000, 0.0030105200000000, 0.0011074100000000 ] - [ 0.0000000000000000, 0.0027871300000000, 0.0007251200000000 ] - [ 0.0000000000000000, 0.0030097500000000, 0.0010806700000000 ] - [ 0.0000081100000000, -0.0031712200000000, 0.0011358900000000 ] - [ -0.0000081100000000, -0.0031712200000000, 0.0011358900000000 ] - [ -0.0000649200000000, -0.0031437000000000, 0.0011674100000000 ] - [ 0.0000649200000000, -0.0031437000000000, 0.0011674100000000 ] - [ -0.0001205600000000, 0.0081462200000000, -0.0009992900000000 ] - [ 0.0001205600000000, 0.0081462200000000, -0.0009992900000000 ] - [ -0.0001686700000000, 0.0082404400000000, -0.0010373800000000 ] - [ 0.0001686700000000, 0.0082404400000000, -0.0010373800000000 ] - [ 0.0000000000000000, -0.0068244100000000, -0.0012863200000000 ] - [ 0.0000000000000000, -0.0081323400000000, -0.0010361800000000 ] - [ 0.0000000000000000, 0.0011537200000000, 0.0126915300000000 ] - [ 0.0000000000000000, -0.0081382200000000, -0.0010040400000000 ] - [ 0.0017031200000000, -0.0009909000000000, -0.0036642900000000 ] - [ -0.0000144300000000, -0.0000469000000000, -0.0018787700000000 ] - [ 0.0008792500000000, 0.0000652600000000, -0.0012556400000000 ] - [ -0.0000108500000000, -0.0000362000000000, -0.0018817100000000 ] - [ 0.0000144300000000, -0.0000469000000000, -0.0018787700000000 ] - [ -0.0017031200000000, -0.0009909000000000, -0.0036642900000000 ] - [ 0.0000108500000000, -0.0000362000000000, -0.0018817100000000 ] - [ -0.0008792500000000, 0.0000652600000000, -0.0012556400000000 ] - [ 0.0000000000000000, -0.0286330000000000, -0.0113687100000000 ] - [ 0.0000000000000000, 0.0036942600000000, 0.0012369600000000 ] - [ 0.0000000000000000, 0.0036743700000000, 0.0012778200000000 ] - [ 0.0000000000000000, 0.0037178000000000, 0.0012102700000000 ] - [ 0.0004025500000000, -0.0036560100000000, 0.0012081600000000 ] - [ -0.0004025500000000, -0.0036560100000000, 0.0012081600000000 ] - [ 0.0000418400000000, -0.0037529900000000, 0.0011694500000000 ] - [ -0.0000418400000000, -0.0037529900000000, 0.0011694500000000 ] - [ -0.0047234800000000, 0.0044998400000000, -0.0021836000000000 ] - [ 0.0000443700000000, 0.0000720700000000, -0.0018879900000000 ] - [ -0.0001606800000000, 0.0000718500000000, -0.0017818800000000 ] - [ -0.0000277500000000, 0.0000228100000000, -0.0018913900000000 ] - [ -0.0000443700000000, 0.0000720700000000, -0.0018879900000000 ] - [ 0.0047234800000000, 0.0044998400000000, -0.0021836000000000 ] - [ 0.0000277500000000, 0.0000228100000000, -0.0018913900000000 ] - [ 0.0001606800000000, 0.0000718500000000, -0.0017818800000000 ] - [ 0.0000000000000000, 0.0053786900000000, 0.0006293900000000 ] - [ 0.0000000000000000, 0.0037347400000000, 0.0011817700000000 ] - [ 0.0000000000000000, 0.0053772800000000, 0.0012162300000000 ] - [ 0.0000000000000000, 0.0037344800000000, 0.0011964900000000 ] - [ -0.0004819400000000, -0.0036099000000000, 0.0014237600000000 ] - [ 0.0004819400000000, -0.0036099000000000, 0.0014237600000000 ] - [ -0.0000613200000000, -0.0036112200000000, 0.0010987400000000 ] - [ 0.0000613200000000, -0.0036112200000000, 0.0010987400000000 ] - [ 0.0000000000000000, 0.0151515700000000, -0.0006376000000000 ] - [ 0.0000000000000000, 0.0055222000000000, -0.0022878800000000 ] - [ 0.0000000000000000, 0.0058796400000000, -0.0023610000000000 ] - [ 0.0000000000000000, 0.0055186100000000, -0.0023296400000000 ] - [ -0.0002569700000000, -0.0054729800000000, -0.0021374600000000 ] - [ 0.0002569700000000, -0.0054729800000000, -0.0021374600000000 ] - [ -0.0001968500000000, -0.0054724300000000, -0.0022023500000000 ] - [ 0.0001968500000000, -0.0054724300000000, -0.0022023500000000 ] - [ 0.0000000000000000, 0.0044942900000000, 0.0018036500000000 ] - [ 0.0000000000000000, 0.0055513600000000, -0.0022680400000000 ] - [ 0.0000000000000000, -0.0016660900000000, -0.0052895000000000 ] - [ 0.0000000000000000, 0.0055212800000000, -0.0023438600000000 ] - [ 0.0003044500000000, -0.0056877700000000, -0.0025840100000000 ] - [ -0.0003044500000000, -0.0056877700000000, -0.0025840100000000 ] - [ 0.0001885800000000, -0.0054438200000000, -0.0022776700000000 ] - [ -0.0001885800000000, -0.0054438200000000, -0.0022776700000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0052962800000000, -0.0022892600000000, -0.0007508100000000 ] - [ 0.0025025700000000, 0.0006897200000000, 0.0014767600000000 ] - [ 0.0026451700000000, -0.0003717100000000, 0.0016085700000000 ] - [ 0.0024886700000000, 0.0006997300000000, 0.0014479100000000 ] - [ -0.0019298400000000, -0.0004748800000000, 0.0012986400000000 ] - [ -0.0026363600000000, -0.0007193100000000, 0.0014611500000000 ] - [ -0.0024147800000000, -0.0005850700000000, 0.0015602700000000 ] - [ -0.0024948000000000, -0.0006976900000000, 0.0014400100000000 ] - [ -0.0052962800000000, -0.0022892600000000, -0.0007508100000000 ] - [ -0.0025025700000000, 0.0006897200000000, 0.0014767600000000 ] - [ -0.0026451700000000, -0.0003717100000000, 0.0016085700000000 ] - [ -0.0024886700000000, 0.0006997300000000, 0.0014479100000000 ] - [ 0.0026363600000000, -0.0007193100000000, 0.0014611500000000 ] - [ 0.0019298400000000, -0.0004748800000000, 0.0012986400000000 ] - [ 0.0024948000000000, -0.0006976900000000, 0.0014400100000000 ] - [ 0.0024147800000000, -0.0005850700000000, 0.0015602700000000 ] - [ 0.0000000000000000, -0.0021281800000000, 0.0060745800000000 ] - [ 0.0000000000000000, 0.0029951900000000, 0.0011042500000000 ] - [ 0.0000000000000000, 0.0031260800000000, 0.0010252900000000 ] - [ 0.0000000000000000, 0.0030199100000000, 0.0010812000000000 ] - [ 0.0000359000000000, -0.0033645100000000, 0.0010026800000000 ] - [ -0.0000359000000000, -0.0033645100000000, 0.0010026800000000 ] - [ -0.0000242400000000, -0.0031321700000000, 0.0011769200000000 ] - [ 0.0000242400000000, -0.0031321700000000, 0.0011769200000000 ] - [ -0.0003941700000000, 0.0081619600000000, -0.0010965100000000 ] - [ 0.0003941700000000, 0.0081619600000000, -0.0010965100000000 ] - [ 0.0000494200000000, 0.0082022500000000, -0.0010152000000000 ] - [ -0.0000494200000000, 0.0082022500000000, -0.0010152000000000 ] - [ 0.0000000000000000, -0.0026638300000000, -0.0014308800000000 ] - [ 0.0000000000000000, -0.0081220100000000, -0.0010005700000000 ] - [ 0.0000000000000000, -0.0077765600000000, -0.0010832700000000 ] - [ 0.0000000000000000, -0.0081477900000000, -0.0010399600000000 ] - [ 0.0025415000000000, 0.0026420300000000, 0.0020460400000000 ] - [ 0.0024703300000000, 0.0007143500000000, 0.0014715400000000 ] - [ 0.0025107900000000, 0.0008258800000000, 0.0013511400000000 ] - [ 0.0024711800000000, 0.0006999400000000, 0.0014474400000000 ] - [ -0.0027069300000000, -0.0020472100000000, 0.0012961400000000 ] - [ -0.0023242400000000, -0.0006596000000000, 0.0014595300000000 ] - [ -0.0027010200000000, -0.0007304800000000, 0.0015817800000000 ] - [ -0.0024443700000000, -0.0007135700000000, 0.0015151700000000 ] - [ -0.0025415000000000, 0.0026420300000000, 0.0020460400000000 ] - [ -0.0024703300000000, 0.0007143500000000, 0.0014715400000000 ] - [ -0.0025107900000000, 0.0008258800000000, 0.0013511400000000 ] - [ -0.0024711800000000, 0.0006999400000000, 0.0014474400000000 ] - [ 0.0023242400000000, -0.0006596000000000, 0.0014595300000000 ] - [ 0.0027069300000000, -0.0020472100000000, 0.0012961400000000 ] - [ 0.0024443700000000, -0.0007135700000000, 0.0015151700000000 ] - [ 0.0027010200000000, -0.0007304800000000, 0.0015817800000000 ] - [ 0.0000000000000000, -0.0006378300000000, 0.0008019600000000 ] - [ 0.0000000000000000, 0.0030500500000000, 0.0010624200000000 ] - [ 0.0000000000000000, 0.0032760500000000, 0.0014510400000000 ] - [ 0.0000000000000000, 0.0030507200000000, 0.0010898700000000 ] - [ -0.0000036900000000, -0.0028867000000000, 0.0010363000000000 ] - [ 0.0000036900000000, -0.0028867000000000, 0.0010363000000000 ] - [ 0.0000656800000000, -0.0029147000000000, 0.0010016400000000 ] - [ -0.0000656800000000, -0.0029147000000000, 0.0010016400000000 ] - [ 0.0001221900000000, 0.0081662700000000, -0.0010622400000000 ] - [ -0.0001221900000000, 0.0081662700000000, -0.0010622400000000 ] - [ 0.0001713900000000, 0.0080712200000000, -0.0010211100000000 ] - [ -0.0001713900000000, 0.0080712200000000, -0.0010211100000000 ] - [ 0.0000000000000000, -0.0094998700000000, -0.0007800300000000 ] - [ 0.0000000000000000, -0.0081825400000000, -0.0010242300000000 ] - [ 0.0000000000000000, -0.0174476400000000, -0.0149648200000000 ] - [ 0.0000000000000000, -0.0081764600000000, -0.0010571400000000 ] - [ -0.0017101500000000, 0.0010004000000000, -0.0000897600000000 ] - [ 0.0000144200000000, 0.0000476000000000, -0.0018846300000000 ] - [ -0.0008782000000000, -0.0000589600000000, -0.0025109900000000 ] - [ 0.0000111400000000, 0.0000371900000000, -0.0018809300000000 ] - [ -0.0000144200000000, 0.0000476000000000, -0.0018846300000000 ] - [ 0.0017101500000000, 0.0010004000000000, -0.0000897600000000 ] - [ -0.0000111400000000, 0.0000371900000000, -0.0018809300000000 ] - [ 0.0008782000000000, -0.0000589600000000, -0.0025109900000000 ] - [ 0.0000000000000000, 0.0363455300000000, 0.0138384900000000 ] - [ 0.0000000000000000, 0.0037509000000000, 0.0011706200000000 ] - [ 0.0000000000000000, 0.0037710400000000, 0.0011293100000000 ] - [ 0.0000000000000000, 0.0037267700000000, 0.0011991000000000 ] - [ -0.0004093000000000, -0.0037877200000000, 0.0012017400000000 ] - [ 0.0004093000000000, -0.0037877200000000, 0.0012017400000000 ] - [ -0.0000422100000000, -0.0036916700000000, 0.0012394700000000 ] - [ 0.0000422100000000, -0.0036916700000000, 0.0012394700000000 ] - [ 0.0046626700000000, -0.0044803200000000, -0.0015834900000000 ] - [ -0.0000444300000000, -0.0000739000000000, -0.0018743800000000 ] - [ 0.0001623700000000, -0.0000729000000000, -0.0019832500000000 ] - [ 0.0000281400000000, -0.0000231300000000, -0.0018716400000000 ] - [ 0.0000444300000000, -0.0000739000000000, -0.0018743800000000 ] - [ -0.0046626700000000, -0.0044803200000000, -0.0015834900000000 ] - [ -0.0000281400000000, -0.0000231300000000, -0.0018716400000000 ] - [ -0.0001623700000000, -0.0000729000000000, -0.0019832500000000 ] - [ 0.0000000000000000, 0.0020659100000000, 0.0017963900000000 ] - [ 0.0000000000000000, 0.0037096400000000, 0.0012279100000000 ] - [ 0.0000000000000000, 0.0020644500000000, 0.0011801300000000 ] - [ 0.0000000000000000, 0.0037095300000000, 0.0012124100000000 ] - [ 0.0004883800000000, -0.0038352100000000, 0.0009824900000000 ] - [ -0.0004883800000000, -0.0038352100000000, 0.0009824900000000 ] - [ 0.0000617200000000, -0.0038364000000000, 0.0013140300000000 ] - [ -0.0000617200000000, -0.0038364000000000, 0.0013140300000000 ] - [ 0.0000000000000000, -0.0041512000000000, -0.0039929400000000 ] - [ 0.0000000000000000, 0.0055290500000000, -0.0023180900000000 ] - [ 0.0000000000000000, 0.0051675700000000, -0.0022441200000000 ] - [ 0.0000000000000000, 0.0055362100000000, -0.0022766100000000 ] - [ 0.0002680000000000, -0.0055759600000000, -0.0024800100000000 ] - [ -0.0002680000000000, -0.0055759600000000, -0.0024800100000000 ] - [ 0.0001986200000000, -0.0055765100000000, -0.0024050900000000 ] - [ -0.0001986200000000, -0.0055765100000000, -0.0024050900000000 ] - [ 0.0000000000000000, 0.0065384400000000, -0.0064435400000000 ] - [ 0.0000000000000000, 0.0054992600000000, -0.0023387200000000 ] - [ 0.0000000000000000, 0.0126843200000000, 0.0006935400000000 ] - [ 0.0000000000000000, 0.0055335800000000, -0.0022615200000000 ] - [ -0.0003098800000000, -0.0053624100000000, -0.0020179100000000 ] - [ 0.0003098800000000, -0.0053624100000000, -0.0020179100000000 ] - [ -0.0001919400000000, -0.0056047500000000, -0.0023304800000000 ] - [ 0.0001919400000000, -0.0056047500000000, -0.0023304800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0028000200000000, 0.0027738200000000, 0.0074896300000000 ] - [ 0.0023899800000000, 0.0006871500000000, 0.0015526500000000 ] - [ 0.0015514700000000, 0.0013800200000000, -0.0007370400000000 ] - [ 0.0025516800000000, 0.0007229300000000, 0.0013490500000000 ] - [ -0.0017239100000000, -0.0005173800000000, 0.0015120500000000 ] - [ -0.0027626700000000, -0.0006483900000000, 0.0015395200000000 ] - [ -0.0026842100000000, -0.0009096100000000, 0.0012532100000000 ] - [ -0.0023825100000000, -0.0007654600000000, 0.0013107000000000 ] - [ 0.0028000200000000, 0.0027738200000000, 0.0074896300000000 ] - [ -0.0023899800000000, 0.0006871500000000, 0.0015526500000000 ] - [ -0.0015514700000000, 0.0013800200000000, -0.0007370400000000 ] - [ -0.0025516800000000, 0.0007229300000000, 0.0013490500000000 ] - [ 0.0027626700000000, -0.0006483900000000, 0.0015395200000000 ] - [ 0.0017239100000000, -0.0005173800000000, 0.0015120500000000 ] - [ 0.0023825100000000, -0.0007654600000000, 0.0013107000000000 ] - [ 0.0026842100000000, -0.0009096100000000, 0.0012532100000000 ] - [ 0.0000000000000000, -0.0001708500000000, 0.0073197600000000 ] - [ 0.0000000000000000, 0.0029910900000000, 0.0012246400000000 ] - [ 0.0000000000000000, 0.0028154600000000, 0.0001984500000000 ] - [ 0.0000000000000000, 0.0030112900000000, 0.0009646700000000 ] - [ 0.0006140600000000, -0.0028618700000000, 0.0020893900000000 ] - [ -0.0006140600000000, -0.0028618700000000, 0.0020893900000000 ] - [ -0.0002105300000000, -0.0029811300000000, 0.0004666100000000 ] - [ 0.0002105300000000, -0.0029811300000000, 0.0004666100000000 ] - [ 0.0005297900000000, 0.0083100200000000, 0.0003951800000000 ] - [ -0.0005297900000000, 0.0083100200000000, 0.0003951800000000 ] - [ -0.0001404800000000, 0.0082153000000000, -0.0017338300000000 ] - [ 0.0001404800000000, 0.0082153000000000, -0.0017338300000000 ] - [ 0.0000000000000000, -0.0079152700000000, 0.0012732600000000 ] - [ 0.0000000000000000, -0.0081335800000000, -0.0008692900000000 ] - [ 0.0000000000000000, -0.0085040300000000, -0.0024897300000000 ] - [ 0.0000000000000000, -0.0081497800000000, -0.0011689900000000 ] - [ 0.0025705500000000, 0.0005008300000000, 0.0034310000000000 ] - [ 0.0025058200000000, 0.0006861000000000, 0.0016188700000000 ] - [ 0.0024653600000000, 0.0007175900000000, 0.0003939200000000 ] - [ 0.0024301900000000, 0.0007129500000000, 0.0013196800000000 ] - [ -0.0039763700000000, -0.0004847800000000, 0.0045140400000000 ] - [ -0.0014947300000000, -0.0006175600000000, 0.0019183400000000 ] - [ -0.0020144900000000, -0.0008127300000000, 0.0003027600000000 ] - [ -0.0027188800000000, -0.0006784300000000, 0.0010964700000000 ] - [ -0.0025705500000000, 0.0005008300000000, 0.0034310000000000 ] - [ -0.0025058200000000, 0.0006861000000000, 0.0016188700000000 ] - [ -0.0024653600000000, 0.0007175900000000, 0.0003939200000000 ] - [ -0.0024301900000000, 0.0007129500000000, 0.0013196800000000 ] - [ 0.0014947300000000, -0.0006175600000000, 0.0019183400000000 ] - [ 0.0039763700000000, -0.0004847800000000, 0.0045140400000000 ] - [ 0.0027188800000000, -0.0006784300000000, 0.0010964700000000 ] - [ 0.0020144900000000, -0.0008127300000000, 0.0003027600000000 ] - [ 0.0000000000000000, 0.0034396000000000, 0.0020020200000000 ] - [ 0.0000000000000000, 0.0031731000000000, 0.0010599500000000 ] - [ 0.0000000000000000, 0.0023339500000000, -0.0011935100000000 ] - [ 0.0000000000000000, 0.0030166100000000, 0.0010635300000000 ] - [ -0.0001256400000000, -0.0028394700000000, 0.0011789400000000 ] - [ 0.0001256400000000, -0.0028394700000000, 0.0011789400000000 ] - [ 0.0002102000000000, -0.0031436900000000, 0.0008231200000000 ] - [ -0.0002102000000000, -0.0031436900000000, 0.0008231200000000 ] - [ 0.0004129300000000, 0.0081947600000000, -0.0011668800000000 ] - [ -0.0004129300000000, 0.0081947600000000, -0.0011668800000000 ] - [ -0.0002772300000000, 0.0078860800000000, -0.0009766200000000 ] - [ 0.0002772300000000, 0.0078860800000000, -0.0009766200000000 ] - [ 0.0000000000000000, -0.0070397200000000, -0.0028006100000000 ] - [ 0.0000000000000000, -0.0081615400000000, -0.0010424000000000 ] - [ 0.0000000000000000, 0.0058865200000000, 0.0217368300000000 ] - [ 0.0000000000000000, -0.0082256000000000, -0.0011268000000000 ] - [ -0.0024656800000000, -0.0021400200000000, 0.0001456900000000 ] - [ 0.0001804800000000, 0.0000394700000000, -0.0018375300000000 ] - [ 0.0021680000000000, 0.0012781700000000, -0.0006763600000000 ] - [ -0.0001172300000000, 0.0000578100000000, -0.0017824500000000 ] - [ -0.0001804800000000, 0.0000394700000000, -0.0018375300000000 ] - [ 0.0024656800000000, -0.0021400200000000, 0.0001456900000000 ] - [ 0.0001172300000000, 0.0000578100000000, -0.0017824500000000 ] - [ -0.0021680000000000, 0.0012781700000000, -0.0006763600000000 ] - [ 0.0000000000000000, -0.0087192900000000, -0.0635547600000000 ] - [ 0.0000000000000000, 0.0037534200000000, 0.0007752700000000 ] - [ 0.0000000000000000, 0.0037935100000000, 0.0039002400000000 ] - [ 0.0000000000000000, 0.0037257900000000, 0.0014249400000000 ] - [ -0.0000177300000000, -0.0037231800000000, 0.0004442000000000 ] - [ 0.0000177300000000, -0.0037231800000000, 0.0004442000000000 ] - [ -0.0000623400000000, -0.0036852900000000, 0.0017118200000000 ] - [ 0.0000623400000000, -0.0036852900000000, 0.0017118200000000 ] - [ 0.0004620800000000, -0.0002519200000000, -0.0054979700000000 ] - [ 0.0000087200000000, -0.0001713300000000, -0.0022011100000000 ] - [ -0.0004960500000000, -0.0001899900000000, -0.0005865900000000 ] - [ 0.0000698800000000, 0.0000135700000000, -0.0016508600000000 ] - [ -0.0000087200000000, -0.0001713300000000, -0.0022011100000000 ] - [ -0.0004620800000000, -0.0002519200000000, -0.0054979700000000 ] - [ -0.0000698800000000, 0.0000135700000000, -0.0016508600000000 ] - [ 0.0004960500000000, -0.0001899900000000, -0.0005865900000000 ] - [ 0.0000000000000000, 0.0037415500000000, 0.0022826800000000 ] - [ 0.0000000000000000, 0.0037125200000000, 0.0012367000000000 ] - [ 0.0000000000000000, 0.0031369000000000, 0.0022837500000000 ] - [ 0.0000000000000000, 0.0036971200000000, 0.0012366200000000 ] - [ -0.0018635000000000, -0.0036124700000000, 0.0018686800000000 ] - [ 0.0018635000000000, -0.0036124700000000, 0.0018686800000000 ] - [ 0.0007564800000000, -0.0039417700000000, 0.0018704200000000 ] - [ -0.0007564800000000, -0.0039417700000000, 0.0018704200000000 ] - [ 0.0000000000000000, 0.0046703600000000, -0.0090788300000000 ] - [ 0.0000000000000000, 0.0055285500000000, -0.0025924000000000 ] - [ 0.0000000000000000, 0.0062016400000000, -0.0007447300000000 ] - [ 0.0000000000000000, 0.0055399900000000, -0.0020386000000000 ] - [ 0.0011840800000000, -0.0054220300000000, -0.0060499900000000 ] - [ -0.0011840800000000, -0.0054220300000000, -0.0060499900000000 ] - [ -0.0004368600000000, -0.0055308600000000, -0.0012629300000000 ] - [ 0.0004368600000000, -0.0055308600000000, -0.0012629300000000 ] - [ 0.0000000000000000, 0.0084243700000000, 0.0124079800000000 ] - [ 0.0000000000000000, 0.0055449600000000, -0.0022634000000000 ] - [ 0.0000000000000000, 0.0006579700000000, 0.0080466800000000 ] - [ 0.0000000000000000, 0.0054682300000000, -0.0021678600000000 ] - [ -0.0005572800000000, -0.0054774600000000, -0.0019757300000000 ] - [ 0.0005572800000000, -0.0054774600000000, -0.0019757300000000 ] - [ 0.0000935300000000, -0.0053921500000000, -0.0021130900000000 ] - [ -0.0000935300000000, -0.0053921500000000, -0.0021130900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0075058000000000, -0.0012692000000000, -0.0043153400000000 ] - [ 0.0025802800000000, 0.0007178000000000, 0.0013728100000000 ] - [ 0.0034259800000000, 0.0000181200000000, 0.0036711900000000 ] - [ 0.0024185500000000, 0.0006818500000000, 0.0015762800000000 ] - [ -0.0032471700000000, -0.0008872100000000, 0.0014134900000000 ] - [ -0.0022066700000000, -0.0007566000000000, 0.0013855000000000 ] - [ -0.0022848700000000, -0.0004944200000000, 0.0016726200000000 ] - [ -0.0025877400000000, -0.0006396200000000, 0.0016143000000000 ] - [ -0.0075058000000000, -0.0012692000000000, -0.0043153400000000 ] - [ -0.0025802800000000, 0.0007178000000000, 0.0013728100000000 ] - [ -0.0034259800000000, 0.0000181200000000, 0.0036711900000000 ] - [ -0.0024185500000000, 0.0006818500000000, 0.0015762800000000 ] - [ 0.0022066700000000, -0.0007566000000000, 0.0013855000000000 ] - [ 0.0032471700000000, -0.0008872100000000, 0.0014134900000000 ] - [ 0.0025877400000000, -0.0006396200000000, 0.0016143000000000 ] - [ 0.0022848700000000, -0.0004944200000000, 0.0016726200000000 ] - [ 0.0000000000000000, 0.0060793100000000, -0.0050644200000000 ] - [ 0.0000000000000000, 0.0030693000000000, 0.0009457400000000 ] - [ 0.0000000000000000, 0.0032420000000000, 0.0019749100000000 ] - [ 0.0000000000000000, 0.0030488400000000, 0.0012056800000000 ] - [ -0.0006124000000000, -0.0031972400000000, 0.0000825200000000 ] - [ 0.0006124000000000, -0.0031972400000000, 0.0000825200000000 ] - [ 0.0002121300000000, -0.0030802800000000, 0.0017053400000000 ] - [ -0.0002121300000000, -0.0030802800000000, 0.0017053400000000 ] - [ -0.0005254500000000, 0.0080013600000000, -0.0024554600000000 ] - [ 0.0005254500000000, 0.0080013600000000, -0.0024554600000000 ] - [ 0.0001430000000000, 0.0080981700000000, -0.0003264300000000 ] - [ -0.0001430000000000, 0.0080981700000000, -0.0003264300000000 ] - [ 0.0000000000000000, -0.0083889200000000, -0.0033383100000000 ] - [ 0.0000000000000000, -0.0081796300000000, -0.0011913200000000 ] - [ 0.0000000000000000, -0.0078137200000000, 0.0004271000000000 ] - [ 0.0000000000000000, -0.0081632000000000, -0.0008915500000000 ] - [ 0.0024023700000000, 0.0009068900000000, -0.0005120900000000 ] - [ 0.0024640100000000, 0.0007188300000000, 0.0013065300000000 ] - [ 0.0025024000000000, 0.0006857200000000, 0.0025300200000000 ] - [ 0.0025399300000000, 0.0006919800000000, 0.0016058700000000 ] - [ -0.0010291300000000, -0.0009140000000000, -0.0016251500000000 ] - [ -0.0034738200000000, -0.0007871500000000, 0.0010072000000000 ] - [ -0.0029548100000000, -0.0005920000000000, 0.0026263900000000 ] - [ -0.0022510700000000, -0.0007267400000000, 0.0018298500000000 ] - [ -0.0024023700000000, 0.0009068900000000, -0.0005120900000000 ] - [ -0.0024640100000000, 0.0007188300000000, 0.0013065300000000 ] - [ -0.0025024000000000, 0.0006857200000000, 0.0025300200000000 ] - [ -0.0025399300000000, 0.0006919800000000, 0.0016058700000000 ] - [ 0.0034738200000000, -0.0007871500000000, 0.0010072000000000 ] - [ 0.0010291300000000, -0.0009140000000000, -0.0016251500000000 ] - [ 0.0022510700000000, -0.0007267400000000, 0.0018298500000000 ] - [ 0.0029548100000000, -0.0005920000000000, 0.0026263900000000 ] - [ 0.0000000000000000, 0.0026885600000000, 0.0000958600000000 ] - [ 0.0000000000000000, 0.0028874600000000, 0.0011103500000000 ] - [ 0.0000000000000000, 0.0037149400000000, 0.0033566800000000 ] - [ 0.0000000000000000, 0.0030438600000000, 0.0011067800000000 ] - [ 0.0001259600000000, -0.0032200100000000, 0.0009907900000000 ] - [ -0.0001259600000000, -0.0032200100000000, 0.0009907900000000 ] - [ -0.0002104600000000, -0.0029164300000000, 0.0013478400000000 ] - [ 0.0002104600000000, -0.0029164300000000, 0.0013478400000000 ] - [ -0.0004131300000000, 0.0081185600000000, -0.0008934500000000 ] - [ 0.0004131300000000, 0.0081185600000000, -0.0008934500000000 ] - [ 0.0002789600000000, 0.0084263900000000, -0.0010848000000000 ] - [ -0.0002789600000000, 0.0084263900000000, -0.0010848000000000 ] - [ 0.0000000000000000, -0.0092699200000000, 0.0007405300000000 ] - [ 0.0000000000000000, -0.0081514100000000, -0.0010183700000000 ] - [ 0.0000000000000000, -0.0227477000000000, -0.0246873800000000 ] - [ 0.0000000000000000, -0.0080876200000000, -0.0009341000000000 ] - [ 0.0024564600000000, 0.0021293600000000, -0.0039040100000000 ] - [ -0.0001804300000000, -0.0000395400000000, -0.0019255700000000 ] - [ -0.0021771900000000, -0.0012826300000000, -0.0030940800000000 ] - [ 0.0001172400000000, -0.0000578000000000, -0.0019812000000000 ] - [ 0.0001804300000000, -0.0000395400000000, -0.0019255700000000 ] - [ -0.0024564600000000, 0.0021293600000000, -0.0039040100000000 ] - [ -0.0001172400000000, -0.0000578000000000, -0.0019812000000000 ] - [ 0.0021771900000000, -0.0012826300000000, -0.0030940800000000 ] - [ 0.0000000000000000, 0.0165023000000000, 0.0663473900000000 ] - [ 0.0000000000000000, 0.0036887800000000, 0.0016344900000000 ] - [ 0.0000000000000000, 0.0036463600000000, -0.0014928600000000 ] - [ 0.0000000000000000, 0.0037164100000000, 0.0009847400000000 ] - [ 0.0000180900000000, -0.0037186600000000, 0.0019661500000000 ] - [ -0.0000180900000000, -0.0037186600000000, 0.0019661500000000 ] - [ 0.0000623300000000, -0.0037571100000000, 0.0006971900000000 ] - [ -0.0000623300000000, -0.0037571100000000, 0.0006971900000000 ] - [ -0.0004468100000000, 0.0002304300000000, 0.0017398200000000 ] - [ -0.0000081300000000, 0.0001714500000000, -0.0015630300000000 ] - [ 0.0004929000000000, 0.0001923300000000, -0.0031795300000000 ] - [ -0.0000696900000000, -0.0000133800000000, -0.0021129100000000 ] - [ 0.0000081300000000, 0.0001714500000000, -0.0015630300000000 ] - [ 0.0004468100000000, 0.0002304300000000, 0.0017398200000000 ] - [ 0.0000696900000000, -0.0000133800000000, -0.0021129100000000 ] - [ -0.0004929000000000, 0.0001923300000000, -0.0031795300000000 ] - [ 0.0000000000000000, 0.0037070800000000, 0.0001192500000000 ] - [ 0.0000000000000000, 0.0037297700000000, 0.0011729200000000 ] - [ 0.0000000000000000, 0.0043057400000000, 0.0001200400000000 ] - [ 0.0000000000000000, 0.0037449800000000, 0.0011727800000000 ] - [ 0.0018691600000000, -0.0038288600000000, 0.0005414300000000 ] - [ -0.0018691600000000, -0.0038288600000000, 0.0005414300000000 ] - [ -0.0007576000000000, -0.0035018800000000, 0.0005430100000000 ] - [ 0.0007576000000000, -0.0035018800000000, 0.0005430100000000 ] - [ 0.0000000000000000, 0.0063918700000000, 0.0044893700000000 ] - [ 0.0000000000000000, 0.0055189600000000, -0.0020147400000000 ] - [ 0.0000000000000000, 0.0048503900000000, -0.0038652800000000 ] - [ 0.0000000000000000, 0.0055076400000000, -0.0025692300000000 ] - [ -0.0011779100000000, -0.0056281900000000, 0.0014391000000000 ] - [ 0.0011779100000000, -0.0056281900000000, 0.0014391000000000 ] - [ 0.0004369600000000, -0.0055159200000000, -0.0033447800000000 ] - [ -0.0004369600000000, -0.0055159200000000, -0.0033447800000000 ] - [ 0.0000000000000000, 0.0026983900000000, -0.0168148200000000 ] - [ 0.0000000000000000, 0.0055020700000000, -0.0023443600000000 ] - [ 0.0000000000000000, 0.0104582200000000, -0.0127863500000000 ] - [ 0.0000000000000000, 0.0055784200000000, -0.0024390900000000 ] - [ 0.0005586900000000, -0.0055694100000000, -0.0026315200000000 ] - [ -0.0005586900000000, -0.0055694100000000, -0.0026315200000000 ] - [ -0.0000950700000000, -0.0056547000000000, -0.0024921500000000 ] - [ 0.0000950700000000, -0.0056547000000000, -0.0024921500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0035416400000000, 0.0010479300000000, 0.0012443900000000 ] - [ 0.0018429400000000, 0.0006894500000000, 0.0013843600000000 ] - [ 0.0034131000000000, 0.0008591500000000, 0.0016324100000000 ] - [ 0.0018720600000000, 0.0006550500000000, 0.0014805200000000 ] - [ -0.0038103600000000, -0.0003827500000000, 0.0033213800000000 ] - [ -0.0035951300000000, -0.0007313500000000, 0.0010517800000000 ] - [ -0.0035293100000000, -0.0010771900000000, -0.0009599400000000 ] - [ -0.0033004400000000, -0.0006806600000000, 0.0018738200000000 ] - [ -0.0014205300000000, 0.0003535900000000, 0.0016843700000000 ] - [ -0.0031285500000000, 0.0007137200000000, 0.0015409200000000 ] - [ -0.0015552900000000, 0.0005437500000000, 0.0012900700000000 ] - [ -0.0030998900000000, 0.0007486600000000, 0.0014442100000000 ] - [ 0.0013812900000000, -0.0006725800000000, 0.0018724900000000 ] - [ 0.0011317400000000, -0.0010241400000000, -0.0004221200000000 ] - [ 0.0016696600000000, -0.0007230100000000, 0.0010498700000000 ] - [ 0.0014423200000000, -0.0003272500000000, 0.0038803200000000 ] - [ 0.0090249200000000, 0.0028929100000000, 0.0009372600000000 ] - [ -0.0006658300000000, 0.0030304800000000, 0.0010860500000000 ] - [ 0.0012156700000000, 0.0030301000000000, 0.0010858700000000 ] - [ -0.0006235400000000, 0.0030307200000000, 0.0010847900000000 ] - [ -0.0001927300000000, -0.0025018300000000, 0.0015556900000000 ] - [ -0.0001929100000000, -0.0035636900000000, 0.0006143700000000 ] - [ -0.0001854900000000, -0.0027510400000000, 0.0008486900000000 ] - [ -0.0001842400000000, -0.0033111400000000, 0.0013208400000000 ] - [ -0.0004023100000000, 0.0077383200000000, -0.0007229800000000 ] - [ -0.0004018300000000, 0.0085743700000000, -0.0013356300000000 ] - [ 0.0000367000000000, 0.0078204300000000, -0.0010916500000000 ] - [ 0.0000384500000000, 0.0084926100000000, -0.0009716800000000 ] - [ 0.0083631400000000, -0.0080297800000000, -0.0011047200000000 ] - [ -0.0008069100000000, -0.0081553000000000, -0.0010291600000000 ] - [ 0.0007172600000000, -0.0081547100000000, -0.0010293900000000 ] - [ -0.0006472000000000, -0.0081555500000000, -0.0010307400000000 ] - [ 0.0630931800000000, 0.0010966800000000, 0.0359007300000000 ] - [ 0.0014293200000000, 0.0006779100000000, 0.0013938100000000 ] - [ 0.0034546200000000, 0.0007585700000000, 0.0014504700000000 ] - [ 0.0018050500000000, 0.0006858200000000, 0.0014614600000000 ] - [ -0.0024372000000000, -0.0005719000000000, 0.0013305000000000 ] - [ -0.0029903100000000, -0.0006738000000000, 0.0014240100000000 ] - [ -0.0021155700000000, -0.0007033200000000, 0.0013556400000000 ] - [ -0.0028449100000000, -0.0007635700000000, 0.0015447300000000 ] - [ 0.0600706300000000, 0.0002476100000000, -0.0347225100000000 ] - [ -0.0035417900000000, 0.0007255400000000, 0.0015327000000000 ] - [ -0.0015127800000000, 0.0006451700000000, 0.0014745600000000 ] - [ -0.0031666400000000, 0.0007176300000000, 0.0014620100000000 ] - [ 0.0019806800000000, -0.0007291400000000, 0.0015032200000000 ] - [ 0.0025353700000000, -0.0008319200000000, 0.0015959800000000 ] - [ 0.0021258100000000, -0.0006400600000000, 0.0013788400000000 ] - [ 0.0028590200000000, -0.0007000900000000, 0.0015686300000000 ] - [ 0.0017233700000000, 0.0030394900000000, 0.0010853300000000 ] - [ -0.0005688000000000, 0.0030310500000000, 0.0010855100000000 ] - [ 0.0003844900000000, 0.0030298700000000, 0.0010878300000000 ] - [ -0.0004551600000000, 0.0030311500000000, 0.0010851200000000 ] - [ -0.0015383300000000, -0.0037612600000000, 0.0006154000000000 ] - [ -0.0015344200000000, -0.0023047000000000, 0.0015573100000000 ] - [ -0.0005452800000000, -0.0033081900000000, 0.0017278800000000 ] - [ -0.0005494500000000, -0.0027520700000000, 0.0004367000000000 ] - [ -0.0001790700000000, 0.0087915100000000, -0.0006513800000000 ] - [ -0.0001809100000000, 0.0075147600000000, -0.0014142800000000 ] - [ -0.0015928600000000, 0.0085320000000000, -0.0019917900000000 ] - [ -0.0015824300000000, 0.0077856000000000, -0.0000694300000000 ] - [ 0.0000779900000000, -0.0081543100000000, -0.0010270600000000 ] - [ -0.0004912100000000, -0.0081555700000000, -0.0010305400000000 ] - [ 0.0010025400000000, -0.0081641100000000, -0.0010282100000000 ] - [ -0.0006187600000000, -0.0081553700000000, -0.0010301200000000 ] - [ -0.0018128500000000, -0.0014223200000000, -0.0023203900000000 ] - [ 0.0008176100000000, 0.0002348700000000, -0.0018109900000000 ] - [ -0.0002482600000000, -0.0037198900000000, 0.0015351400000000 ] - [ 0.0010434300000000, 0.0002797300000000, -0.0021004300000000 ] - [ 0.0008160300000000, -0.0002332800000000, -0.0019483700000000 ] - [ -0.0018286700000000, 0.0014333400000000, -0.0014354200000000 ] - [ 0.0010455100000000, -0.0002801300000000, -0.0016587800000000 ] - [ -0.0002420400000000, 0.0037227900000000, -0.0053012900000000 ] - [ -0.0014659800000000, 0.0037180000000000, 0.0012096900000000 ] - [ 0.0007052700000000, 0.0037218300000000, 0.0012035500000000 ] - [ -0.0005393500000000, 0.0037224800000000, 0.0012039700000000 ] - [ 0.0005526600000000, 0.0037215300000000, 0.0012047300000000 ] - [ 0.0042705500000000, -0.0039834700000000, 0.0000154200000000 ] - [ 0.0042906100000000, -0.0034587100000000, 0.0023772200000000 ] - [ 0.0002983200000000, -0.0039194400000000, 0.0016434300000000 ] - [ 0.0002966600000000, -0.0035239800000000, 0.0007695300000000 ] - [ 0.0017436100000000, 0.0079553500000000, -0.0041650600000000 ] - [ 0.0011232700000000, -0.0000559700000000, -0.0016584400000000 ] - [ -0.0008246900000000, 0.0003965200000000, -0.0016340900000000 ] - [ 0.0007982700000000, -0.0000471000000000, -0.0018970200000000 ] - [ 0.0011243900000000, 0.0000551100000000, -0.0021041200000000 ] - [ 0.0017525900000000, -0.0080121400000000, 0.0004027800000000 ] - [ 0.0007963800000000, 0.0000468200000000, -0.0018604000000000 ] - [ -0.0008290400000000, -0.0003971100000000, -0.0021241900000000 ] - [ -0.0020393000000000, 0.0037224800000000, 0.0011868400000000 ] - [ 0.0009175500000000, 0.0037216000000000, 0.0012045700000000 ] - [ -0.0100861800000000, 0.0037285500000000, 0.0012305300000000 ] - [ 0.0009205300000000, 0.0037216400000000, 0.0012039100000000 ] - [ -0.0001369900000000, -0.0035321400000000, 0.0011099400000000 ] - [ -0.0001403700000000, -0.0039130100000000, 0.0012982900000000 ] - [ 0.0001285500000000, -0.0034142900000000, 0.0017625000000000 ] - [ 0.0001276500000000, -0.0040290100000000, 0.0006463500000000 ] - [ -0.1392730600000000, 0.0056320200000000, -0.0003359800000000 ] - [ 0.0013529700000000, 0.0055231000000000, -0.0023062200000000 ] - [ -0.0014967700000000, 0.0055224900000000, -0.0023032800000000 ] - [ 0.0009987700000000, 0.0055226900000000, -0.0023025300000000 ] - [ 0.0004019900000000, -0.0055400000000000, -0.0022858800000000 ] - [ 0.0004005300000000, -0.0055046600000000, -0.0023245400000000 ] - [ -0.0001547500000000, -0.0056428600000000, -0.0018689500000000 ] - [ -0.0001580700000000, -0.0054035600000000, -0.0027361900000000 ] - [ 0.0001451400000000, 0.0055253300000000, -0.0023085800000000 ] - [ 0.0008436000000000, 0.0055225200000000, -0.0023033800000000 ] - [ 0.0001450800000000, 0.0055232800000000, -0.0023040900000000 ] - [ 0.0008436100000000, 0.0055223600000000, -0.0023036300000000 ] - [ 0.0026168200000000, -0.0059313300000000, -0.0037589900000000 ] - [ 0.0026486400000000, -0.0051101100000000, -0.0008306700000000 ] - [ 0.0026395500000000, -0.0052604300000000, -0.0006294600000000 ] - [ 0.0026256500000000, -0.0057817900000000, -0.0039665300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0024062100000000, -0.0024618200000000, 0.0020551700000000 ] - [ 0.0024769400000000, 0.0006890700000000, 0.0014780000000000 ] - [ 0.0024409700000000, -0.0001057200000000, 0.0011558200000000 ] - [ 0.0024736600000000, 0.0007346000000000, 0.0014518600000000 ] - [ -0.0022957700000000, -0.0000872000000000, 0.0016951600000000 ] - [ -0.0023593500000000, -0.0007385900000000, 0.0015324700000000 ] - [ -0.0023526300000000, -0.0008764300000000, 0.0016008300000000 ] - [ -0.0025035700000000, -0.0007713500000000, 0.0013889900000000 ] - [ -0.0024062100000000, -0.0024618200000000, 0.0020551700000000 ] - [ -0.0024769400000000, 0.0006890700000000, 0.0014780000000000 ] - [ -0.0024409700000000, -0.0001057200000000, 0.0011558200000000 ] - [ -0.0024736600000000, 0.0007346000000000, 0.0014518600000000 ] - [ 0.0023593500000000, -0.0007385900000000, 0.0015324700000000 ] - [ 0.0022957700000000, -0.0000872000000000, 0.0016951600000000 ] - [ 0.0025035700000000, -0.0007713500000000, 0.0013889900000000 ] - [ 0.0023526300000000, -0.0008764300000000, 0.0016008300000000 ] - [ 0.0000000000000000, 0.0519781100000000, 0.0413559600000000 ] - [ 0.0000000000000000, 0.0030526500000000, 0.0010882200000000 ] - [ 0.0000000000000000, 0.0031940800000000, 0.0009595600000000 ] - [ 0.0000000000000000, 0.0030091200000000, 0.0010458800000000 ] - [ 0.0002993000000000, -0.0032350500000000, 0.0011651400000000 ] - [ -0.0002993000000000, -0.0032350500000000, 0.0011651400000000 ] - [ -0.0000301800000000, -0.0030230600000000, 0.0010524700000000 ] - [ 0.0000301800000000, -0.0030230600000000, 0.0010524700000000 ] - [ -0.0004509800000000, 0.0079138100000000, -0.0008115900000000 ] - [ 0.0004509800000000, 0.0079138100000000, -0.0008115900000000 ] - [ 0.0000803300000000, 0.0081255100000000, -0.0010598300000000 ] - [ -0.0000803300000000, 0.0081255100000000, -0.0010598300000000 ] - [ 0.0000000000000000, 0.0510145500000000, -0.0283281700000000 ] - [ 0.0000000000000000, -0.0082021800000000, -0.0010402300000000 ] - [ 0.0000000000000000, -0.0079000100000000, -0.0011330800000000 ] - [ 0.0000000000000000, -0.0081595800000000, -0.0010566000000000 ] - [ 0.0037115200000000, 0.0085775400000000, 0.0015694700000000 ] - [ 0.0025015600000000, 0.0006928100000000, 0.0014733300000000 ] - [ 0.0022354200000000, 0.0011234600000000, 0.0015691900000000 ] - [ 0.0024669100000000, 0.0006998100000000, 0.0014442300000000 ] - [ -0.0023561000000000, -0.0013547300000000, 0.0014930200000000 ] - [ -0.0025169200000000, -0.0006496300000000, 0.0014714800000000 ] - [ -0.0023345300000000, -0.0007864000000000, 0.0012608900000000 ] - [ -0.0025373100000000, -0.0006563300000000, 0.0014642200000000 ] - [ -0.0037115200000000, 0.0085775400000000, 0.0015694700000000 ] - [ -0.0025015600000000, 0.0006928100000000, 0.0014733300000000 ] - [ -0.0022354200000000, 0.0011234600000000, 0.0015691900000000 ] - [ -0.0024669100000000, 0.0006998100000000, 0.0014442300000000 ] - [ 0.0025169200000000, -0.0006496300000000, 0.0014714800000000 ] - [ 0.0023561000000000, -0.0013547300000000, 0.0014930200000000 ] - [ 0.0025373100000000, -0.0006563300000000, 0.0014642200000000 ] - [ 0.0023345300000000, -0.0007864000000000, 0.0012608900000000 ] - [ 0.0000000000000000, 0.0012862200000000, 0.0001317500000000 ] - [ 0.0000000000000000, 0.0030298600000000, 0.0010755800000000 ] - [ 0.0000000000000000, 0.0019453400000000, 0.0018242500000000 ] - [ 0.0000000000000000, 0.0030236300000000, 0.0010949800000000 ] - [ 0.0005665000000000, -0.0024521500000000, 0.0008950800000000 ] - [ -0.0005665000000000, -0.0024521500000000, 0.0008950800000000 ] - [ 0.0000345700000000, -0.0029757900000000, 0.0010467600000000 ] - [ -0.0000345700000000, -0.0029757900000000, 0.0010467600000000 ] - [ 0.0002918500000000, 0.0086948900000000, -0.0008238700000000 ] - [ -0.0002918500000000, 0.0086948900000000, -0.0008238700000000 ] - [ -0.0009592100000000, 0.0083717300000000, -0.0015272400000000 ] - [ 0.0009592100000000, 0.0083717300000000, -0.0015272400000000 ] - [ 0.0000000000000000, -0.0113633700000000, -0.0031467000000000 ] - [ 0.0000000000000000, -0.0081631900000000, -0.0010041000000000 ] - [ 0.0000000000000000, -0.0112868100000000, 0.0008966000000000 ] - [ 0.0000000000000000, -0.0081263300000000, -0.0010160300000000 ] - [ -0.0046468400000000, 0.0009171300000000, 0.0006718600000000 ] - [ 0.0000489500000000, -0.0000354600000000, -0.0018734200000000 ] - [ -0.0008155500000000, -0.0006592700000000, -0.0015870000000000 ] - [ -0.0000916700000000, -0.0000383800000000, -0.0018226600000000 ] - [ -0.0000489500000000, -0.0000354600000000, -0.0018734200000000 ] - [ 0.0046468400000000, 0.0009171300000000, 0.0006718600000000 ] - [ 0.0000916700000000, -0.0000383800000000, -0.0018226600000000 ] - [ 0.0008155500000000, -0.0006592700000000, -0.0015870000000000 ] - [ 0.0000000000000000, 0.0134062200000000, 0.0003617000000000 ] - [ 0.0000000000000000, 0.0037201600000000, 0.0012098400000000 ] - [ 0.0000000000000000, 0.0040777500000000, 0.0018756800000000 ] - [ 0.0000000000000000, 0.0037138200000000, 0.0012206700000000 ] - [ -0.0002125000000000, -0.0036708000000000, 0.0010991600000000 ] - [ 0.0002125000000000, -0.0036708000000000, 0.0010991600000000 ] - [ -0.0000413500000000, -0.0036690600000000, 0.0012120300000000 ] - [ 0.0000413500000000, -0.0036690600000000, 0.0012120300000000 ] - [ 0.0082661000000000, 0.0038684900000000, 0.0010530700000000 ] - [ 0.0000352500000000, 0.0000067900000000, -0.0017406800000000 ] - [ 0.0001332500000000, -0.0000116200000000, -0.0019642200000000 ] - [ 0.0000381600000000, 0.0000184700000000, -0.0018742300000000 ] - [ -0.0000352500000000, 0.0000067900000000, -0.0017406800000000 ] - [ -0.0082661000000000, 0.0038684900000000, 0.0010530700000000 ] - [ -0.0000381600000000, 0.0000184700000000, -0.0018742300000000 ] - [ -0.0001332500000000, -0.0000116200000000, -0.0019642200000000 ] - [ 0.0000000000000000, -0.0034510400000000, -0.0037106000000000 ] - [ 0.0000000000000000, 0.0037173600000000, 0.0011492700000000 ] - [ 0.0000000000000000, 0.0027152900000000, 0.0040776600000000 ] - [ 0.0000000000000000, 0.0037490300000000, 0.0012264400000000 ] - [ -0.0000005400000000, -0.0036406000000000, 0.0010740100000000 ] - [ 0.0000005400000000, -0.0036406000000000, 0.0010740100000000 ] - [ 0.0000330000000000, -0.0038825200000000, 0.0011584500000000 ] - [ -0.0000330000000000, -0.0038825200000000, 0.0011584500000000 ] - [ 0.0000000000000000, -0.1252433500000000, -0.0227566500000000 ] - [ 0.0000000000000000, 0.0054772600000000, -0.0023233700000000 ] - [ 0.0000000000000000, 0.0051617700000000, -0.0022167700000000 ] - [ 0.0000000000000000, 0.0055636500000000, -0.0022567000000000 ] - [ -0.0000203200000000, -0.0052528200000000, -0.0023056700000000 ] - [ 0.0000203200000000, -0.0052528200000000, -0.0023056700000000 ] - [ -0.0001202400000000, -0.0057186400000000, -0.0021460000000000 ] - [ 0.0001202400000000, -0.0057186400000000, -0.0021460000000000 ] - [ 0.0000000000000000, 0.0101890200000000, -0.0044460400000000 ] - [ 0.0000000000000000, 0.0055007400000000, -0.0023333700000000 ] - [ 0.0000000000000000, 0.0101977100000000, -0.0015164000000000 ] - [ 0.0000000000000000, 0.0055022200000000, -0.0022847000000000 ] - [ 0.0002610400000000, -0.0049239800000000, -0.0026893300000000 ] - [ -0.0002610400000000, -0.0049239800000000, -0.0026893300000000 ] - [ -0.0004061200000000, -0.0049215600000000, -0.0023186600000000 ] - [ 0.0004061200000000, -0.0049215600000000, -0.0023186600000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0025558400000000, 0.0038580200000000, 0.0008691900000000 ] - [ 0.0024933700000000, 0.0007158500000000, 0.0014472800000000 ] - [ 0.0025345300000000, 0.0015082200000000, 0.0017803900000000 ] - [ 0.0024969100000000, 0.0006702200000000, 0.0014740100000000 ] - [ -0.0026571800000000, -0.0013162800000000, 0.0012256700000000 ] - [ -0.0026097700000000, -0.0006653200000000, 0.0013936500000000 ] - [ -0.0026203100000000, -0.0005280900000000, 0.0013188700000000 ] - [ -0.0024664700000000, -0.0006323800000000, 0.0015362100000000 ] - [ -0.0025558400000000, 0.0038580200000000, 0.0008691900000000 ] - [ -0.0024933700000000, 0.0007158500000000, 0.0014472800000000 ] - [ -0.0025345300000000, 0.0015082200000000, 0.0017803900000000 ] - [ -0.0024969100000000, 0.0006702200000000, 0.0014740100000000 ] - [ 0.0026097700000000, -0.0006653200000000, 0.0013936500000000 ] - [ 0.0026571800000000, -0.0013162800000000, 0.0012256700000000 ] - [ 0.0024664700000000, -0.0006323800000000, 0.0015362100000000 ] - [ 0.0026203100000000, -0.0005280900000000, 0.0013188700000000 ] - [ 0.0000000000000000, -0.0448710500000000, -0.0376746900000000 ] - [ 0.0000000000000000, 0.0030086800000000, 0.0010823800000000 ] - [ 0.0000000000000000, 0.0028698600000000, 0.0012122100000000 ] - [ 0.0000000000000000, 0.0030514200000000, 0.0011244400000000 ] - [ -0.0002993800000000, -0.0028241800000000, 0.0010030500000000 ] - [ 0.0002993800000000, -0.0028241800000000, 0.0010030500000000 ] - [ 0.0000318600000000, -0.0030359200000000, 0.0011191100000000 ] - [ -0.0000318600000000, -0.0030359200000000, 0.0011191100000000 ] - [ 0.0004538000000000, 0.0084002300000000, -0.0012518400000000 ] - [ -0.0004538000000000, 0.0084002300000000, -0.0012518400000000 ] - [ -0.0000780500000000, 0.0081873100000000, -0.0009980000000000 ] - [ 0.0000780500000000, 0.0081873100000000, -0.0009980000000000 ] - [ 0.0000000000000000, -0.0697383700000000, 0.0277862100000000 ] - [ 0.0000000000000000, -0.0081118700000000, -0.0010202600000000 ] - [ 0.0000000000000000, -0.0084146200000000, -0.0009282100000000 ] - [ 0.0000000000000000, -0.0081532200000000, -0.0010039900000000 ] - [ 0.0015428700000000, -0.0071607800000000, 0.0015790500000000 ] - [ 0.0024692400000000, 0.0007120400000000, 0.0014518800000000 ] - [ 0.0027392100000000, 0.0002809000000000, 0.0013560300000000 ] - [ 0.0025041800000000, 0.0007057100000000, 0.0014816000000000 ] - [ -0.0026073200000000, -0.0000492200000000, 0.0014306300000000 ] - [ -0.0024560000000000, -0.0007541000000000, 0.0014538400000000 ] - [ -0.0026354200000000, -0.0006168100000000, 0.0016674700000000 ] - [ -0.0024332300000000, -0.0007474700000000, 0.0014617400000000 ] - [ -0.0015428700000000, -0.0071607800000000, 0.0015790500000000 ] - [ -0.0024692400000000, 0.0007120400000000, 0.0014518800000000 ] - [ -0.0027392100000000, 0.0002809000000000, 0.0013560300000000 ] - [ -0.0025041800000000, 0.0007057100000000, 0.0014816000000000 ] - [ 0.0024560000000000, -0.0007541000000000, 0.0014538400000000 ] - [ 0.0026073200000000, -0.0000492200000000, 0.0014306300000000 ] - [ 0.0024332300000000, -0.0007474700000000, 0.0014617400000000 ] - [ 0.0026354200000000, -0.0006168100000000, 0.0016674700000000 ] - [ 0.0000000000000000, 0.0047885800000000, 0.0020696900000000 ] - [ 0.0000000000000000, 0.0030302600000000, 0.0010948400000000 ] - [ 0.0000000000000000, 0.0041187800000000, 0.0003480900000000 ] - [ 0.0000000000000000, 0.0030372600000000, 0.0010756900000000 ] - [ -0.0005667300000000, -0.0036127800000000, 0.0012750500000000 ] - [ 0.0005667300000000, -0.0036127800000000, 0.0012750500000000 ] - [ -0.0000354300000000, -0.0030847200000000, 0.0011254100000000 ] - [ 0.0000354300000000, -0.0030847200000000, 0.0011254100000000 ] - [ -0.0002923800000000, 0.0076195800000000, -0.0012365400000000 ] - [ 0.0002923800000000, 0.0076195800000000, -0.0012365400000000 ] - [ 0.0009580700000000, 0.0079462500000000, -0.0005345300000000 ] - [ -0.0009580700000000, 0.0079462500000000, -0.0005345300000000 ] - [ 0.0000000000000000, -0.0049439700000000, 0.0011132800000000 ] - [ 0.0000000000000000, -0.0081498700000000, -0.0010563600000000 ] - [ 0.0000000000000000, -0.0050632700000000, -0.0029188500000000 ] - [ 0.0000000000000000, -0.0081859800000000, -0.0010442100000000 ] - [ 0.0046519700000000, -0.0009061500000000, -0.0044297000000000 ] - [ -0.0000490000000000, 0.0000351700000000, -0.0018886500000000 ] - [ 0.0008029200000000, 0.0006449100000000, -0.0021771400000000 ] - [ 0.0000917000000000, 0.0000383100000000, -0.0019392100000000 ] - [ 0.0000490000000000, 0.0000351700000000, -0.0018886500000000 ] - [ -0.0046519700000000, -0.0009061500000000, -0.0044297000000000 ] - [ -0.0000917000000000, 0.0000383100000000, -0.0019392100000000 ] - [ -0.0008029200000000, 0.0006449100000000, -0.0021771400000000 ] - [ 0.0000000000000000, -0.0058980100000000, 0.0020833000000000 ] - [ 0.0000000000000000, 0.0037246300000000, 0.0011997600000000 ] - [ 0.0000000000000000, 0.0033645400000000, 0.0005238100000000 ] - [ 0.0000000000000000, 0.0037307200000000, 0.0011885000000000 ] - [ 0.0002216500000000, -0.0037754400000000, 0.0013041700000000 ] - [ -0.0002216500000000, -0.0037754400000000, 0.0013041700000000 ] - [ 0.0000411000000000, -0.0037756100000000, 0.0011970500000000 ] - [ -0.0000411000000000, -0.0037756100000000, 0.0011970500000000 ] - [ -0.0083296900000000, -0.0039042500000000, -0.0048090500000000 ] - [ -0.0000351900000000, -0.0000053700000000, -0.0020213500000000 ] - [ -0.0001340200000000, 0.0000148300000000, -0.0018015400000000 ] - [ -0.0000380900000000, -0.0000173900000000, -0.0018885100000000 ] - [ 0.0000351900000000, -0.0000053700000000, -0.0020213500000000 ] - [ 0.0083296900000000, -0.0039042500000000, -0.0048090500000000 ] - [ 0.0000380900000000, -0.0000173900000000, -0.0018885100000000 ] - [ 0.0001340200000000, 0.0000148300000000, -0.0018015400000000 ] - [ 0.0000000000000000, 0.0108978500000000, 0.0060876700000000 ] - [ 0.0000000000000000, 0.0037277000000000, 0.0012595100000000 ] - [ 0.0000000000000000, 0.0047588600000000, -0.0016479500000000 ] - [ 0.0000000000000000, 0.0036956500000000, 0.0011821900000000 ] - [ 0.0000025300000000, -0.0038035500000000, 0.0013354800000000 ] - [ -0.0000025300000000, -0.0038035500000000, 0.0013354800000000 ] - [ -0.0000373000000000, -0.0035605200000000, 0.0012504400000000 ] - [ 0.0000373000000000, -0.0035605200000000, 0.0012504400000000 ] - [ 0.0000000000000000, 0.1375935700000000, 0.0145703700000000 ] - [ 0.0000000000000000, 0.0055726200000000, -0.0022828000000000 ] - [ 0.0000000000000000, 0.0058833100000000, -0.0023915900000000 ] - [ 0.0000000000000000, 0.0054876000000000, -0.0023506700000000 ] - [ 0.0000154900000000, -0.0057982500000000, -0.0022951500000000 ] - [ -0.0000154900000000, -0.0057982500000000, -0.0022951500000000 ] - [ 0.0001194500000000, -0.0053297500000000, -0.0024631200000000 ] - [ -0.0001194500000000, -0.0053297500000000, -0.0024631200000000 ] - [ 0.0000000000000000, 0.0008584700000000, -0.0001754700000000 ] - [ 0.0000000000000000, 0.0055484700000000, -0.0022727900000000 ] - [ 0.0000000000000000, 0.0008672800000000, -0.0031203100000000 ] - [ 0.0000000000000000, 0.0055504300000000, -0.0023222600000000 ] - [ -0.0002600000000000, -0.0061268900000000, -0.0019158800000000 ] - [ 0.0002600000000000, -0.0061268900000000, -0.0019158800000000 ] - [ 0.0004153500000000, -0.0061244900000000, -0.0022827900000000 ] - [ -0.0004153500000000, -0.0061244900000000, -0.0022827900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0039207900000000, -0.0000280600000000, 0.0003336200000000 ] - [ 0.0024074800000000, 0.0006562500000000, 0.0015228500000000 ] - [ 0.0024055800000000, 0.0013285700000000, 0.0007400800000000 ] - [ 0.0025196100000000, 0.0007592000000000, 0.0013652800000000 ] - [ -0.0004657500000000, -0.0005373600000000, 0.0015514500000000 ] - [ -0.0033449100000000, -0.0008463700000000, 0.0018944000000000 ] - [ -0.0031071900000000, -0.0008168800000000, 0.0005433500000000 ] - [ -0.0021593900000000, -0.0007762000000000, 0.0010158100000000 ] - [ -0.0039207900000000, -0.0000280600000000, 0.0003336200000000 ] - [ -0.0024074800000000, 0.0006562500000000, 0.0015228500000000 ] - [ -0.0024055800000000, 0.0013285700000000, 0.0007400800000000 ] - [ -0.0025196100000000, 0.0007592000000000, 0.0013652800000000 ] - [ 0.0033449100000000, -0.0008463700000000, 0.0018944000000000 ] - [ 0.0004657500000000, -0.0005373600000000, 0.0015514500000000 ] - [ 0.0021593900000000, -0.0007762000000000, 0.0010158100000000 ] - [ 0.0031071900000000, -0.0008168800000000, 0.0005433500000000 ] - [ 0.0000000000000000, 0.0443091500000000, 0.0506977300000000 ] - [ 0.0000000000000000, 0.0029616500000000, 0.0013718800000000 ] - [ 0.0000000000000000, 0.0033660900000000, -0.0003255700000000 ] - [ 0.0000000000000000, 0.0030161200000000, 0.0008240100000000 ] - [ 0.0005588500000000, -0.0028965800000000, 0.0018881300000000 ] - [ -0.0005588500000000, -0.0028965800000000, 0.0018881300000000 ] - [ -0.0000877600000000, -0.0028435500000000, 0.0005559700000000 ] - [ 0.0000877600000000, -0.0028435500000000, 0.0005559700000000 ] - [ 0.0002403700000000, 0.0081610600000000, -0.0002377600000000 ] - [ -0.0002403700000000, 0.0081610600000000, -0.0002377600000000 ] - [ 0.0000160400000000, 0.0081648800000000, -0.0016517600000000 ] - [ -0.0000160400000000, 0.0081648800000000, -0.0016517600000000 ] - [ 0.0000000000000000, -0.0356529000000000, 0.0244975300000000 ] - [ 0.0000000000000000, -0.0080949700000000, -0.0006488200000000 ] - [ 0.0000000000000000, -0.0086153900000000, -0.0031914700000000 ] - [ 0.0000000000000000, -0.0081995400000000, -0.0013157800000000 ] - [ 0.0374107800000000, 0.0001681900000000, 0.0367602400000000 ] - [ 0.0026712300000000, 0.0006772500000000, 0.0017502100000000 ] - [ 0.0028758300000000, 0.0007900300000000, -0.0001811100000000 ] - [ 0.0024196600000000, 0.0007154700000000, 0.0011975100000000 ] - [ -0.0024078000000000, -0.0005011900000000, 0.0023473000000000 ] - [ -0.0024502500000000, -0.0007100400000000, 0.0019505800000000 ] - [ -0.0020482600000000, -0.0008381900000000, 0.0006525200000000 ] - [ -0.0026556200000000, -0.0007212000000000, 0.0011088500000000 ] - [ -0.0374107800000000, 0.0001681900000000, 0.0367602400000000 ] - [ -0.0026712300000000, 0.0006772500000000, 0.0017502100000000 ] - [ -0.0028758300000000, 0.0007900300000000, -0.0001811100000000 ] - [ -0.0024196600000000, 0.0007154700000000, 0.0011975100000000 ] - [ 0.0024502500000000, -0.0007100400000000, 0.0019505800000000 ] - [ 0.0024078000000000, -0.0005011900000000, 0.0023473000000000 ] - [ 0.0026556200000000, -0.0007212000000000, 0.0011088500000000 ] - [ 0.0020482600000000, -0.0008381900000000, 0.0006525200000000 ] - [ 0.0000000000000000, 0.0017018900000000, 0.0019305600000000 ] - [ 0.0000000000000000, 0.0029928600000000, 0.0011217800000000 ] - [ 0.0000000000000000, 0.0034397100000000, -0.0001343000000000 ] - [ 0.0000000000000000, 0.0030293000000000, 0.0010418200000000 ] - [ -0.0014347300000000, -0.0042687900000000, 0.0006680900000000 ] - [ 0.0014347300000000, -0.0042687900000000, 0.0006680900000000 ] - [ 0.0003693900000000, -0.0029863600000000, 0.0006469800000000 ] - [ -0.0003693900000000, -0.0029863600000000, 0.0006469800000000 ] - [ 0.0008157900000000, 0.0082102700000000, -0.0016404900000000 ] - [ -0.0008157900000000, 0.0082102700000000, -0.0016404900000000 ] - [ -0.0017934000000000, 0.0087272000000000, -0.0020340900000000 ] - [ 0.0017934000000000, 0.0087272000000000, -0.0020340900000000 ] - [ 0.0000000000000000, -0.0082134400000000, -0.0019244600000000 ] - [ 0.0000000000000000, -0.0081687600000000, -0.0010558700000000 ] - [ 0.0000000000000000, -0.0060542600000000, -0.0014615300000000 ] - [ 0.0000000000000000, -0.0080748500000000, -0.0009807200000000 ] - [ -0.0039228400000000, 0.0004823800000000, 0.0011642200000000 ] - [ 0.0003211100000000, 0.0001768100000000, -0.0018637300000000 ] - [ 0.0009506100000000, -0.0016741200000000, 0.0005092100000000 ] - [ -0.0004095800000000, -0.0002053400000000, -0.0017122200000000 ] - [ -0.0003211100000000, 0.0001768100000000, -0.0018637300000000 ] - [ 0.0039228400000000, 0.0004823800000000, 0.0011642200000000 ] - [ 0.0004095800000000, -0.0002053400000000, -0.0017122200000000 ] - [ -0.0009506100000000, -0.0016741200000000, 0.0005092100000000 ] - [ 0.0000000000000000, 0.0053941800000000, -0.0055782400000000 ] - [ 0.0000000000000000, 0.0037379200000000, 0.0009148700000000 ] - [ 0.0000000000000000, 0.0036637300000000, 0.0027617400000000 ] - [ 0.0000000000000000, 0.0036956600000000, 0.0014697800000000 ] - [ 0.0029549300000000, -0.0038928500000000, -0.0025435500000000 ] - [ -0.0029549300000000, -0.0038928500000000, -0.0025435500000000 ] - [ -0.0000976000000000, -0.0038240900000000, 0.0022460600000000 ] - [ 0.0000976000000000, -0.0038240900000000, 0.0022460600000000 ] - [ -0.0022069800000000, 0.0032170100000000, -0.0073598700000000 ] - [ -0.0002467300000000, 0.0000428500000000, -0.0025275100000000 ] - [ -0.0001934100000000, 0.0000291100000000, -0.0008106500000000 ] - [ 0.0001788000000000, 0.0000739100000000, -0.0015121800000000 ] - [ 0.0002467300000000, 0.0000428500000000, -0.0025275100000000 ] - [ 0.0022069800000000, 0.0032170100000000, -0.0073598700000000 ] - [ -0.0001788000000000, 0.0000739100000000, -0.0015121800000000 ] - [ 0.0001934100000000, 0.0000291100000000, -0.0008106500000000 ] - [ 0.0000000000000000, 0.0007047500000000, 0.0116831000000000 ] - [ 0.0000000000000000, 0.0036812400000000, 0.0013402400000000 ] - [ 0.0000000000000000, 0.0078151900000000, 0.0157099300000000 ] - [ 0.0000000000000000, 0.0037576000000000, 0.0012443900000000 ] - [ -0.0008679900000000, -0.0037489600000000, 0.0013932700000000 ] - [ 0.0008679900000000, -0.0037489600000000, 0.0013932700000000 ] - [ 0.0001130100000000, -0.0034389400000000, 0.0015324500000000 ] - [ -0.0001130100000000, -0.0034389400000000, 0.0015324500000000 ] - [ 0.0000000000000000, -0.0135932500000000, -0.1608947000000000 ] - [ 0.0000000000000000, 0.0055028100000000, -0.0030793100000000 ] - [ 0.0000000000000000, 0.0056116900000000, -0.0001737900000000 ] - [ 0.0000000000000000, 0.0055715300000000, -0.0018028400000000 ] - [ -0.0000191900000000, -0.0055204200000000, -0.0035593000000000 ] - [ 0.0000191900000000, -0.0055204200000000, -0.0035593000000000 ] - [ -0.0004329300000000, -0.0056834100000000, -0.0013883000000000 ] - [ 0.0004329300000000, -0.0056834100000000, -0.0013883000000000 ] - [ 0.0000000000000000, 0.0063241000000000, 0.0002042600000000 ] - [ 0.0000000000000000, 0.0055421500000000, -0.0022575900000000 ] - [ 0.0000000000000000, 0.0033907300000000, 0.0002000400000000 ] - [ 0.0000000000000000, 0.0054923600000000, -0.0022567600000000 ] - [ -0.0016742200000000, -0.0055041900000000, -0.0006396100000000 ] - [ 0.0016742200000000, -0.0055041900000000, -0.0006396100000000 ] - [ 0.0014692200000000, -0.0051348700000000, -0.0006422700000000 ] - [ -0.0014692200000000, -0.0051348700000000, -0.0006422700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0010426300000000, 0.0014241800000000, 0.0025926800000000 ] - [ 0.0025627800000000, 0.0007482400000000, 0.0014027200000000 ] - [ 0.0025645500000000, 0.0000755600000000, 0.0021872600000000 ] - [ 0.0024508100000000, 0.0006454800000000, 0.0015601400000000 ] - [ -0.0044816900000000, -0.0008665900000000, 0.0013567900000000 ] - [ -0.0016292800000000, -0.0005582500000000, 0.0010299200000000 ] - [ -0.0018610600000000, -0.0005890100000000, 0.0023771100000000 ] - [ -0.0028103900000000, -0.0006281800000000, 0.0019085600000000 ] - [ -0.0010426300000000, 0.0014241800000000, 0.0025926800000000 ] - [ -0.0025627800000000, 0.0007482400000000, 0.0014027200000000 ] - [ -0.0025645500000000, 0.0000755600000000, 0.0021872600000000 ] - [ -0.0024508100000000, 0.0006454800000000, 0.0015601400000000 ] - [ 0.0016292800000000, -0.0005582500000000, 0.0010299200000000 ] - [ 0.0044816900000000, -0.0008665900000000, 0.0013567900000000 ] - [ 0.0028103900000000, -0.0006281800000000, 0.0019085600000000 ] - [ 0.0018610600000000, -0.0005890100000000, 0.0023771100000000 ] - [ 0.0000000000000000, -0.0366386200000000, -0.0473139900000000 ] - [ 0.0000000000000000, 0.0030977700000000, 0.0007996600000000 ] - [ 0.0000000000000000, 0.0026916000000000, 0.0024995600000000 ] - [ 0.0000000000000000, 0.0030435900000000, 0.0013458100000000 ] - [ -0.0005592200000000, -0.0031646000000000, 0.0002819400000000 ] - [ 0.0005592200000000, -0.0031646000000000, 0.0002819400000000 ] - [ 0.0000879100000000, -0.0032163200000000, 0.0016146500000000 ] - [ -0.0000879100000000, -0.0032163200000000, 0.0016146500000000 ] - [ -0.0002410100000000, 0.0081542400000000, -0.0018219100000000 ] - [ 0.0002410100000000, 0.0081542400000000, -0.0018219100000000 ] - [ -0.0000156300000000, 0.0081502000000000, -0.0004089100000000 ] - [ 0.0000156300000000, 0.0081502000000000, -0.0004089100000000 ] - [ 0.0000000000000000, 0.0187211500000000, -0.0264525900000000 ] - [ 0.0000000000000000, -0.0082183700000000, -0.0014102800000000 ] - [ 0.0000000000000000, -0.0076956700000000, 0.0011394000000000 ] - [ 0.0000000000000000, -0.0081143100000000, -0.0007453100000000 ] - [ -0.0335194500000000, 0.0012112600000000, -0.0342819300000000 ] - [ 0.0022991500000000, 0.0007273700000000, 0.0011761300000000 ] - [ 0.0020954500000000, 0.0006132000000000, 0.0031042600000000 ] - [ 0.0025506100000000, 0.0006892000000000, 0.0017272400000000 ] - [ -0.0025609700000000, -0.0009037100000000, 0.0005771000000000 ] - [ -0.0025202300000000, -0.0006940500000000, 0.0009756800000000 ] - [ -0.0029225400000000, -0.0005659100000000, 0.0022732900000000 ] - [ -0.0023141300000000, -0.0006831300000000, 0.0018161600000000 ] - [ 0.0335194500000000, 0.0012112600000000, -0.0342819300000000 ] - [ -0.0022991500000000, 0.0007273700000000, 0.0011761300000000 ] - [ -0.0020954500000000, 0.0006132000000000, 0.0031042600000000 ] - [ -0.0025506100000000, 0.0006892000000000, 0.0017272400000000 ] - [ 0.0025202300000000, -0.0006940500000000, 0.0009756800000000 ] - [ 0.0025609700000000, -0.0009037100000000, 0.0005771000000000 ] - [ 0.0023141300000000, -0.0006831300000000, 0.0018161600000000 ] - [ 0.0029225400000000, -0.0005659100000000, 0.0022732900000000 ] - [ 0.0000000000000000, 0.0043751800000000, 0.0002570600000000 ] - [ 0.0000000000000000, 0.0030671200000000, 0.0010487800000000 ] - [ 0.0000000000000000, 0.0026252600000000, 0.0023081300000000 ] - [ 0.0000000000000000, 0.0030314100000000, 0.0011286600000000 ] - [ 0.0014317400000000, -0.0017932800000000, 0.0015029800000000 ] - [ -0.0014317400000000, -0.0017932800000000, 0.0015029800000000 ] - [ -0.0003683400000000, -0.0030734600000000, 0.0015224600000000 ] - [ 0.0003683400000000, -0.0030734600000000, 0.0015224600000000 ] - [ -0.0008152600000000, 0.0081027200000000, -0.0004211500000000 ] - [ 0.0008152600000000, 0.0081027200000000, -0.0004211500000000 ] - [ 0.0017887200000000, 0.0075907500000000, -0.0000264300000000 ] - [ -0.0017887200000000, 0.0075907500000000, -0.0000264300000000 ] - [ 0.0000000000000000, -0.0080924900000000, -0.0001088200000000 ] - [ 0.0000000000000000, -0.0081457400000000, -0.0010048200000000 ] - [ 0.0000000000000000, -0.0102769300000000, -0.0005916400000000 ] - [ 0.0000000000000000, -0.0082388200000000, -0.0010796100000000 ] - [ 0.0039294900000000, -0.0004689200000000, -0.0049210400000000 ] - [ -0.0003208100000000, -0.0001755700000000, -0.0018994900000000 ] - [ -0.0009603900000000, 0.0016685700000000, -0.0042735200000000 ] - [ 0.0004088400000000, 0.0002053600000000, -0.0020510000000000 ] - [ 0.0003208100000000, -0.0001755700000000, -0.0018994900000000 ] - [ -0.0039294900000000, -0.0004689200000000, -0.0049210400000000 ] - [ -0.0004088400000000, 0.0002053600000000, -0.0020510000000000 ] - [ 0.0009603900000000, 0.0016685700000000, -0.0042735200000000 ] - [ 0.0000000000000000, 0.0020384300000000, 0.0079907700000000 ] - [ 0.0000000000000000, 0.0037071200000000, 0.0014932300000000 ] - [ 0.0000000000000000, 0.0037803400000000, -0.0003579600000000 ] - [ 0.0000000000000000, 0.0037488400000000, 0.0009395500000000 ] - [ -0.0029618400000000, -0.0035497900000000, 0.0049463500000000 ] - [ 0.0029618400000000, -0.0035497900000000, 0.0049463500000000 ] - [ 0.0000974700000000, -0.0036206600000000, 0.0001644300000000 ] - [ -0.0000974700000000, -0.0036206600000000, 0.0001644300000000 ] - [ 0.0022318300000000, -0.0031939000000000, 0.0036049600000000 ] - [ 0.0002458000000000, -0.0000432400000000, -0.0012378000000000 ] - [ 0.0001930400000000, -0.0000292600000000, -0.0029539000000000 ] - [ -0.0001780800000000, -0.0000737400000000, -0.0022505400000000 ] - [ -0.0002458000000000, -0.0000432400000000, -0.0012378000000000 ] - [ -0.0022318300000000, -0.0031939000000000, 0.0036049600000000 ] - [ 0.0001780800000000, -0.0000737400000000, -0.0022505400000000 ] - [ -0.0001930400000000, -0.0000292600000000, -0.0029539000000000 ] - [ 0.0000000000000000, 0.0066882600000000, -0.0091492600000000 ] - [ 0.0000000000000000, 0.0037629000000000, 0.0010698100000000 ] - [ 0.0000000000000000, -0.0004334600000000, -0.0135129000000000 ] - [ 0.0000000000000000, 0.0036864800000000, 0.0011640700000000 ] - [ 0.0008701100000000, -0.0036961600000000, 0.0010153200000000 ] - [ -0.0008701100000000, -0.0036961600000000, 0.0010153200000000 ] - [ -0.0001138300000000, -0.0040049200000000, 0.0008773100000000 ] - [ 0.0001138300000000, -0.0040049200000000, 0.0008773100000000 ] - [ 0.0000000000000000, 0.0237514900000000, 0.1559089700000000 ] - [ 0.0000000000000000, 0.0055439500000000, -0.0015290800000000 ] - [ 0.0000000000000000, 0.0054371400000000, -0.0044344200000000 ] - [ 0.0000000000000000, 0.0054766600000000, -0.0028030300000000 ] - [ 0.0000192500000000, -0.0055288900000000, -0.0010478500000000 ] - [ -0.0000192500000000, -0.0055288900000000, -0.0010478500000000 ] - [ 0.0004339200000000, -0.0053651800000000, -0.0032192800000000 ] - [ -0.0004339200000000, -0.0053651800000000, -0.0032192800000000 ] - [ 0.0000000000000000, 0.0047209200000000, -0.0048211000000000 ] - [ 0.0000000000000000, 0.0055045200000000, -0.0023493800000000 ] - [ 0.0000000000000000, 0.0076611400000000, -0.0048251200000000 ] - [ 0.0000000000000000, 0.0055540700000000, -0.0023495100000000 ] - [ 0.0016629400000000, -0.0055406600000000, -0.0039526100000000 ] - [ -0.0016629400000000, -0.0055406600000000, -0.0039526100000000 ] - [ -0.0014588100000000, -0.0059093800000000, -0.0039553800000000 ] - [ 0.0014588100000000, -0.0059093800000000, -0.0039553800000000 ]