# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9bec4bd-9e62-4bd6-a557-b669accf4284/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 Na2SO4 / Pnma (62) / materials id 505274](https://mdr.nims.go.jp/datasets/07c3fcbd-1e62-48c4-960b-97122baaf616) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.524062440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.990225930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.247926650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.144930230000000, 0.750000000000000, 0.015492470000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.355069770000000, 0.250000000000000, 0.515492470000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.855069770000000, 0.250000000000000, 0.984507530000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.644930230000000, 0.750000000000000, 0.484507530000000 ] mass: 22.989769 - symbol: S # 9 coordinates: [ 0.821138450000000, 0.750000000000000, 0.989296010000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.678861550000000, 0.250000000000000, 0.489296010000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.178861550000000, 0.250000000000000, 0.010703990000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.321138450000000, 0.750000000000000, 0.510703990000000 ] mass: 32.065000 - symbol: O # 13 coordinates: [ 0.664518530000000, 0.750000000000000, 0.966941290000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.835481470000000, 0.250000000000000, 0.466941290000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.335481470000000, 0.250000000000000, 0.033058710000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.164518530000000, 0.750000000000000, 0.533058710000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.863351460000000, 0.750000000000000, 0.263093430000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.636648540000000, 0.250000000000000, 0.763093430000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.136648540000000, 0.250000000000000, 0.736906570000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.363351460000000, 0.750000000000000, 0.236906570000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.877749220000000, 0.922910800000000, 0.862566790000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.622250780000000, 0.077089200000000, 0.362566790000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.122250780000000, 0.422910800000000, 0.137433210000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.377749220000000, 0.577089200000000, 0.637433210000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.122250780000000, 0.077089200000000, 0.137433210000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.377749220000000, 0.922910800000000, 0.637433210000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.877749220000000, 0.577089200000000, 0.862566790000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.622250780000000, 0.422910800000000, 0.362566790000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.104997211673047, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143056892583156, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190551443778278 ] # c*unit_cell: lattice: - [ 9.524062440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.990225930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.247926650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.144930230000000, 0.750000000000000, 0.015492470000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.355069770000000, 0.250000000000000, 0.515492470000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.855069770000000, 0.250000000000000, 0.984507530000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.644930230000000, 0.750000000000000, 0.484507530000000 ] mass: 22.989769 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.821138450000000, 0.750000000000000, 0.989296010000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.678861550000000, 0.250000000000000, 0.489296010000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.178861550000000, 0.250000000000000, 0.010703990000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.321138450000000, 0.750000000000000, 0.510703990000000 ] mass: 32.065000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.664518530000000, 0.750000000000000, 0.966941290000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.835481470000000, 0.250000000000000, 0.466941290000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.335481470000000, 0.250000000000000, 0.033058710000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.164518530000000, 0.750000000000000, 0.533058710000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.863351460000000, 0.750000000000000, 0.263093430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.636648540000000, 0.250000000000000, 0.763093430000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.136648540000000, 0.250000000000000, 0.736906570000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.363351460000000, 0.750000000000000, 0.236906570000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.877749220000000, 0.922910800000000, 0.862566790000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.622250780000000, 0.077089200000000, 0.362566790000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.122250780000000, 0.422910800000000, 0.137433210000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.377749220000000, 0.577089200000000, 0.637433210000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.122250780000000, 0.077089200000000, 0.137433210000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.377749220000000, 0.922910800000000, 0.637433210000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.877749220000000, 0.577089200000000, 0.862566790000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.622250780000000, 0.422910800000000, 0.362566790000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.524062440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.980451860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.495853300000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.144930230000000, 0.375000000000000, 0.007746235000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.144930230000000, 0.875000000000000, 0.007746235000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.144930230000000, 0.375000000000000, 0.507746235000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.144930230000000, 0.875000000000000, 0.507746235000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.355069770000000, 0.125000000000000, 0.257746235000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.355069770000000, 0.625000000000000, 0.257746235000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.355069770000000, 0.125000000000000, 0.757746235000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.355069770000000, 0.625000000000000, 0.757746235000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.855069770000000, 0.125000000000000, 0.492253765000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.855069770000000, 0.625000000000000, 0.492253765000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.855069770000000, 0.125000000000000, 0.992253765000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.855069770000000, 0.625000000000000, 0.992253765000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.644930230000000, 0.375000000000000, 0.242253765000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.644930230000000, 0.875000000000000, 0.242253765000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.644930230000000, 0.375000000000000, 0.742253765000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.644930230000000, 0.875000000000000, 0.742253765000000 ] mass: 22.989769 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.821138450000000, 0.375000000000000, 0.494648005000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.821138450000000, 0.875000000000000, 0.494648005000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.821138450000000, 0.375000000000000, 0.994648005000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.821138450000000, 0.875000000000000, 0.994648005000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.678861550000000, 0.125000000000000, 0.244648005000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.678861550000000, 0.625000000000000, 0.244648005000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.678861550000000, 0.125000000000000, 0.744648005000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.678861550000000, 0.625000000000000, 0.744648005000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.178861550000000, 0.125000000000000, 0.005351995000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.178861550000000, 0.625000000000000, 0.005351995000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.178861550000000, 0.125000000000000, 0.505351995000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.178861550000000, 0.625000000000000, 0.505351995000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.321138450000000, 0.375000000000000, 0.255351995000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.321138450000000, 0.875000000000000, 0.255351995000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.321138450000000, 0.375000000000000, 0.755351995000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.321138450000000, 0.875000000000000, 0.755351995000000 ] mass: 32.065000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.664518530000000, 0.375000000000000, 0.483470645000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.664518530000000, 0.875000000000000, 0.483470645000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.664518530000000, 0.375000000000000, 0.983470645000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.664518530000000, 0.875000000000000, 0.983470645000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.835481470000000, 0.125000000000000, 0.233470645000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.835481470000000, 0.625000000000000, 0.233470645000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.835481470000000, 0.125000000000000, 0.733470645000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.835481470000000, 0.625000000000000, 0.733470645000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.335481470000000, 0.125000000000000, 0.016529355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.335481470000000, 0.625000000000000, 0.016529355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.335481470000000, 0.125000000000000, 0.516529355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.335481470000000, 0.625000000000000, 0.516529355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.164518530000000, 0.375000000000000, 0.266529355000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.164518530000000, 0.875000000000000, 0.266529355000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.164518530000000, 0.375000000000000, 0.766529355000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.164518530000000, 0.875000000000000, 0.766529355000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.863351460000000, 0.375000000000000, 0.131546715000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.863351460000000, 0.875000000000000, 0.131546715000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.863351460000000, 0.375000000000000, 0.631546715000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.863351460000000, 0.875000000000000, 0.631546715000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.636648540000000, 0.125000000000000, 0.381546715000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.636648540000000, 0.625000000000000, 0.381546715000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.636648540000000, 0.125000000000000, 0.881546715000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.636648540000000, 0.625000000000000, 0.881546715000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.136648540000000, 0.125000000000000, 0.368453285000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.136648540000000, 0.625000000000000, 0.368453285000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.136648540000000, 0.125000000000000, 0.868453285000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.136648540000000, 0.625000000000000, 0.868453285000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.363351460000000, 0.375000000000000, 0.118453285000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.363351460000000, 0.875000000000000, 0.118453285000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.363351460000000, 0.375000000000000, 0.618453285000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.363351460000000, 0.875000000000000, 0.618453285000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.877749220000000, 0.461455400000000, 0.431283395000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.877749220000000, 0.961455400000000, 0.431283395000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.877749220000000, 0.461455400000000, 0.931283395000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.877749220000000, 0.961455400000000, 0.931283395000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.622250780000000, 0.038544600000000, 0.181283395000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.622250780000000, 0.538544600000000, 0.181283395000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.622250780000000, 0.038544600000000, 0.681283395000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.622250780000000, 0.538544600000000, 0.681283395000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.122250780000000, 0.211455400000000, 0.068716605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.122250780000000, 0.711455400000000, 0.068716605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.122250780000000, 0.211455400000000, 0.568716605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.122250780000000, 0.711455400000000, 0.568716605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.377749220000000, 0.288544600000000, 0.318716605000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.377749220000000, 0.788544600000000, 0.318716605000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.377749220000000, 0.288544600000000, 0.818716605000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.377749220000000, 0.788544600000000, 0.818716605000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.122250780000000, 0.038544600000000, 0.068716605000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.122250780000000, 0.538544600000000, 0.068716605000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.122250780000000, 0.038544600000000, 0.568716605000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.122250780000000, 0.538544600000000, 0.568716605000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.377749220000000, 0.461455400000000, 0.318716605000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.377749220000000, 0.961455400000000, 0.318716605000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.377749220000000, 0.461455400000000, 0.818716605000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.377749220000000, 0.961455400000000, 0.818716605000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.877749220000000, 0.288544600000000, 0.431283395000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.877749220000000, 0.788544600000000, 0.431283395000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.877749220000000, 0.288544600000000, 0.931283395000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.877749220000000, 0.788544600000000, 0.931283395000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.622250780000000, 0.211455400000000, 0.181283395000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.622250780000000, 0.711455400000000, 0.181283395000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.622250780000000, 0.211455400000000, 0.681283395000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.622250780000000, 0.711455400000000, 0.681283395000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.211152320000000, -0.083138000000000, 0.019480560000000 ] - [ 0.061484110000000, 1.060146120000000, 0.074035810000000 ] - [ -0.015460950000000, -0.105259690000000, 1.165844650000000 ]- # 2 (Na) - [ 1.211152320000000, -0.083138000000000, -0.019480560000000 ] - [ 0.061484110000000, 1.060146120000000, -0.074035810000000 ] - [ 0.015460950000000, 0.105259690000000, 1.165844650000000 ]- # 3 (Na) - [ 1.211152320000000, 0.083138000000000, 0.019480560000000 ] - [ -0.061484110000000, 1.060146120000000, -0.074035810000000 ] - [ -0.015460950000000, 0.105259690000000, 1.165844650000000 ]- # 4 (Na) - [ 1.211152320000000, 0.083138000000000, -0.019480560000000 ] - [ -0.061484110000000, 1.060146120000000, 0.074035810000000 ] - [ 0.015460950000000, -0.105259690000000, 1.165844650000000 ]- # 5 (Na) - [ 1.108904800000000, 0.000000000000000, 0.016610130000000 ] - [ 0.000000000000000, 1.140793530000000, 0.000000000000000 ] - [ 0.061984980000000, 0.000000000000000, 1.090039400000000 ]- # 6 (Na) - [ 1.108904800000000, 0.000000000000000, -0.016610130000000 ] - [ 0.000000000000000, 1.140793530000000, 0.000000000000000 ] - [ -0.061984980000000, 0.000000000000000, 1.090039400000000 ]- # 7 (Na) - [ 1.108904800000000, 0.000000000000000, 0.016610130000000 ] - [ 0.000000000000000, 1.140793530000000, 0.000000000000000 ] - [ 0.061984980000000, 0.000000000000000, 1.090039400000000 ]- # 8 (Na) - [ 1.108904800000000, 0.000000000000000, -0.016610130000000 ] - [ 0.000000000000000, 1.140793530000000, 0.000000000000000 ] - [ -0.061984980000000, 0.000000000000000, 1.090039400000000 ]- # 9 (S) - [ 3.064885750000000, 0.000000000000000, -0.010202180000000 ] - [ 0.000000000000000, 3.253496430000000, 0.000000000000000 ] - [ -0.111601590000000, 0.000000000000000, 3.151014070000000 ]- # 10 (S) - [ 3.064885750000000, 0.000000000000000, 0.010202180000000 ] - [ 0.000000000000000, 3.253496430000000, 0.000000000000000 ] - [ 0.111601590000000, 0.000000000000000, 3.151014070000000 ]- # 11 (S) - [ 3.064885750000000, 0.000000000000000, -0.010202180000000 ] - [ 0.000000000000000, 3.253496430000000, 0.000000000000000 ] - [ -0.111601590000000, 0.000000000000000, 3.151014070000000 ]- # 12 (S) - [ 3.064885750000000, 0.000000000000000, 0.010202180000000 ] - [ 0.000000000000000, 3.253496430000000, 0.000000000000000 ] - [ 0.111601590000000, 0.000000000000000, 3.151014070000000 ]- # 13 (O) - [ -2.125397550000000, 0.000000000000000, -0.098481820000000 ] - [ 0.000000000000000, -0.992187060000000, 0.000000000000000 ] - [ -0.060564630000000, 0.000000000000000, -1.025884760000000 ]- # 14 (O) - [ -2.125397550000000, 0.000000000000000, 0.098481820000000 ] - [ 0.000000000000000, -0.992187060000000, 0.000000000000000 ] - [ 0.060564630000000, 0.000000000000000, -1.025884760000000 ]- # 15 (O) - [ -2.125397550000000, 0.000000000000000, -0.098481820000000 ] - [ 0.000000000000000, -0.992187060000000, 0.000000000000000 ] - [ -0.060564630000000, 0.000000000000000, -1.025884760000000 ]- # 16 (O) - [ -2.125397550000000, 0.000000000000000, 0.098481820000000 ] - [ 0.000000000000000, -0.992187060000000, 0.000000000000000 ] - [ 0.060564630000000, 0.000000000000000, -1.025884760000000 ]- # 17 (O) - [ -1.073021810000000, 0.000000000000000, -0.316227730000000 ] - [ 0.000000000000000, -0.975595740000000, 0.000000000000000 ] - [ -0.266707950000000, 0.000000000000000, -2.006220790000000 ]- # 18 (O) - [ -1.073021810000000, 0.000000000000000, 0.316227730000000 ] - [ 0.000000000000000, -0.975595740000000, 0.000000000000000 ] - [ 0.266707950000000, 0.000000000000000, -2.006220790000000 ]- # 19 (O) - [ -1.073021810000000, 0.000000000000000, -0.316227730000000 ] - [ 0.000000000000000, -0.975595740000000, 0.000000000000000 ] - [ -0.266707950000000, 0.000000000000000, -2.006220790000000 ]- # 20 (O) - [ -1.073021810000000, 0.000000000000000, 0.316227730000000 ] - [ 0.000000000000000, -0.975595740000000, 0.000000000000000 ] - [ 0.266707950000000, 0.000000000000000, -2.006220790000000 ]- # 21 (O) - [ -1.093261760000000, -0.311775530000000, 0.186990550000000 ] - [ -0.345237460000000, -1.743326640000000, 0.413631170000000 ] - [ 0.206244670000000, 0.420077100000000, -1.187396280000000 ]- # 22 (O) - [ -1.093261760000000, -0.311775530000000, -0.186990550000000 ] - [ -0.345237460000000, -1.743326640000000, -0.413631170000000 ] - [ -0.206244670000000, -0.420077100000000, -1.187396280000000 ]- # 23 (O) - [ -1.093261760000000, 0.311775530000000, 0.186990550000000 ] - [ 0.345237460000000, -1.743326640000000, -0.413631170000000 ] - [ 0.206244670000000, -0.420077100000000, -1.187396280000000 ]- # 24 (O) - [ -1.093261760000000, 0.311775530000000, -0.186990550000000 ] - [ 0.345237460000000, -1.743326640000000, 0.413631170000000 ] - [ -0.206244670000000, 0.420077100000000, -1.187396280000000 ]- # 25 (O) - [ -1.093261760000000, -0.311775530000000, 0.186990550000000 ] - [ -0.345237460000000, -1.743326640000000, 0.413631170000000 ] - [ 0.206244670000000, 0.420077100000000, -1.187396280000000 ]- # 26 (O) - [ -1.093261760000000, -0.311775530000000, -0.186990550000000 ] - [ -0.345237460000000, -1.743326640000000, -0.413631170000000 ] - [ -0.206244670000000, -0.420077100000000, -1.187396280000000 ]- # 27 (O) - [ -1.093261760000000, 0.311775530000000, 0.186990550000000 ] - [ 0.345237460000000, -1.743326640000000, -0.413631170000000 ] - [ 0.206244670000000, -0.420077100000000, -1.187396280000000 ]- # 28 (O) - [ -1.093261760000000, 0.311775530000000, -0.186990550000000 ] - [ 0.345237460000000, -1.743326640000000, 0.413631170000000 ] - [ -0.206244670000000, 0.420077100000000, -1.187396280000000 ]dielectric_constant: - [ 2.307707150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.297969390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.308977060000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0316724300000000, 0.0073655600000000, -0.0128463400000000 ] - [ -0.0002252500000000, 0.0000149900000000, 0.0000008300000000 ] - [ -0.0009947100000000, -0.0005502100000000, -0.0000182700000000 ] - [ -0.0001902300000000, 0.0000735300000000, -0.0000072600000000 ] - [ 0.0014380900000000, 0.0001039900000000, -0.0001091600000000 ] - [ 0.0001969600000000, 0.0000304500000000, -0.0000093400000000 ] - [ 0.0014392300000000, 0.0001043900000000, -0.0001159700000000 ] - [ 0.0001970400000000, 0.0000305300000000, -0.0000100600000000 ] - [ -0.0017774400000000, 0.0000263000000000, 0.0000520700000000 ] - [ -0.0017786400000000, 0.0000394000000000, 0.0000517100000000 ] - [ -0.0005528800000000, 0.0002334200000000, -0.0000569400000000 ] - [ -0.0005542800000000, 0.0002341400000000, -0.0000569400000000 ] - [ 0.0006969100000000, -0.0000193300000000, -0.0003097700000000 ] - [ 0.0007030300000000, -0.0000979500000000, 0.0002448800000000 ] - [ 0.0007015400000000, -0.0000962100000000, 0.0002430100000000 ] - [ 0.0006979900000000, -0.0000207500000000, -0.0003112600000000 ] - [ 0.0000145100000000, -0.0004451300000000, -0.0001581900000000 ] - [ 0.0028085800000000, 0.0015423600000000, -0.0001678900000000 ] - [ -0.0000417800000000, -0.0000113000000000, -0.0002019000000000 ] - [ 0.0004336500000000, 0.0000205700000000, -0.0002158700000000 ] - [ -0.0006917200000000, -0.0011567100000000, -0.0020504800000000 ] - [ 0.0000251300000000, 0.0003504400000000, -0.0001879200000000 ] - [ -0.0006728800000000, -0.0014409200000000, 0.0018258300000000 ] - [ 0.0000347900000000, 0.0003375400000000, -0.0001812800000000 ] - [ 0.0007606200000000, 0.0000221900000000, 0.0002065300000000 ] - [ 0.0002869600000000, -0.0000102800000000, 0.0002202100000000 ] - [ 0.0031524100000000, 0.0015651000000000, 0.0002537600000000 ] - [ 0.0003428500000000, -0.0004448200000000, 0.0002644300000000 ] - [ -0.0002924400000000, 0.0003379300000000, 0.0002413900000000 ] - [ -0.0010112500000000, -0.0014396400000000, 0.0022513800000000 ] - [ -0.0003016800000000, 0.0003510300000000, 0.0002352100000000 ] - [ -0.0010283400000000, -0.0011564200000000, -0.0016280400000000 ] - [ 0.0006090800000000, 0.0004874300000000, -0.0002495200000000 ] - [ 0.0002805900000000, -0.0005659700000000, -0.0004569200000000 ] - [ 0.0007392000000000, 0.0004047500000000, -0.0001648200000000 ] - [ 0.0112986900000000, -0.0044497900000000, 0.0006504600000000 ] - [ 0.0027124700000000, 0.0057311800000000, 0.0041955800000000 ] - [ -0.0004268800000000, -0.0004170600000000, 0.0001710400000000 ] - [ 0.0017836600000000, 0.0011090000000000, -0.0072229100000000 ] - [ -0.0005964800000000, -0.0000949900000000, -0.0006427200000000 ] - [ 0.0105735900000000, -0.0043464400000000, 0.0010976000000000 ] - [ 0.0000087800000000, 0.0004033500000000, 0.0002847400000000 ] - [ -0.0004486100000000, -0.0005673900000000, -0.0000050900000000 ] - [ -0.0001233200000000, 0.0004893100000000, 0.0002013100000000 ] - [ 0.0001374300000000, -0.0000965200000000, -0.0001935100000000 ] - [ 0.0025258800000000, 0.0010983100000000, -0.0067815800000000 ] - [ 0.0003072100000000, -0.0004179400000000, 0.0006224800000000 ] - [ 0.0034628700000000, 0.0057503300000000, 0.0046342400000000 ] - [ -0.0003307600000000, -0.0002154700000000, 0.0001991100000000 ] - [ 0.0000117800000000, 0.0002456600000000, 0.0001749600000000 ] - [ -0.0003934500000000, -0.0002217500000000, 0.0001859600000000 ] - [ 0.0025480000000000, -0.0036724500000000, -0.0003928000000000 ] - [ -0.0015297800000000, -0.0009029200000000, -0.0003790300000000 ] - [ 0.0002766600000000, 0.0001286500000000, 0.0000678300000000 ] - [ -0.0013459800000000, -0.0001510700000000, 0.0012541500000000 ] - [ 0.0003154000000000, 0.0000862500000000, 0.0003266100000000 ] - [ 0.0027902300000000, -0.0034146200000000, -0.0007350100000000 ] - [ 0.0000851700000000, -0.0002222900000000, -0.0001719700000000 ] - [ 0.0004879100000000, 0.0002463900000000, -0.0001841300000000 ] - [ 0.0001459900000000, -0.0002169000000000, -0.0001599600000000 ] - [ -0.0001646500000000, 0.0000868500000000, -0.0000309700000000 ] - [ -0.0018339800000000, -0.0001484400000000, 0.0008982800000000 ] - [ -0.0002046600000000, 0.0001287200000000, -0.0002918200000000 ] - [ -0.0020263100000000, -0.0009071800000000, -0.0007341300000000 ] - [ -0.0002761400000000, -0.0000983400000000, 0.0002847300000000 ] - [ -0.0023916700000000, 0.0004966700000000, -0.0014162300000000 ] - [ -0.0001898600000000, -0.0001496500000000, 0.0003108000000000 ] - [ -0.0002569200000000, 0.0001858200000000, 0.0006628900000000 ] - [ 0.0000289100000000, -0.0011413000000000, -0.0019156400000000 ] - [ 0.0001825600000000, 0.0000353400000000, 0.0000706300000000 ] - [ 0.0014929900000000, 0.0000956100000000, 0.0025325600000000 ] - [ 0.0002211000000000, 0.0001647000000000, 0.0005533700000000 ] - [ -0.0001759500000000, 0.0001859200000000, -0.0000011700000000 ] - [ -0.0001075800000000, -0.0001499900000000, -0.0003476200000000 ] - [ -0.0023137000000000, 0.0004869800000000, -0.0020767000000000 ] - [ -0.0001955100000000, -0.0000983500000000, -0.0003786200000000 ] - [ 0.0001401000000000, 0.0001660700000000, -0.0001079600000000 ] - [ 0.0013575900000000, 0.0000339900000000, 0.0019267800000000 ] - [ 0.0001013100000000, 0.0000365800000000, -0.0005903800000000 ] - [ -0.0000516600000000, -0.0011491200000000, -0.0025848600000000 ] - [ -0.0001439700000000, -0.0002287300000000, 0.0001036600000000 ] - [ -0.0002415100000000, 0.0002704900000000, -0.0000979800000000 ] - [ -0.0001439300000000, -0.0001682700000000, 0.0000828500000000 ] - [ -0.0032581300000000, 0.0003015400000000, 0.0004003800000000 ] - [ 0.0043948300000000, 0.0002760000000000, 0.0051143300000000 ] - [ 0.0000863000000000, 0.0001407800000000, 0.0000112600000000 ] - [ 0.0005270100000000, 0.0004636600000000, 0.0018685000000000 ] - [ 0.0001217800000000, 0.0000590800000000, 0.0001356400000000 ] - [ -0.0024558800000000, 0.0021681400000000, 0.0009045000000000 ] - [ -0.0004645800000000, -0.0002549400000000, -0.0001390000000000 ] - [ -0.0001778200000000, 0.0002920600000000, 0.0000462300000000 ] - [ -0.0001896300000000, -0.0002649600000000, -0.0000850900000000 ] - [ 0.0003173100000000, 0.0000042000000000, 0.0001481400000000 ] - [ 0.0003959500000000, -0.0013987900000000, 0.0020102100000000 ] - [ 0.0003018300000000, 0.0004252400000000, -0.0003763400000000 ] - [ 0.0002647500000000, -0.0022171100000000, -0.0002944200000000 ] - [ -0.0032511300000000, 0.0002612900000000, 0.0003532400000000 ] - [ -0.0001457700000000, -0.0001736800000000, 0.0000317900000000 ] - [ -0.0002439900000000, 0.0002646900000000, -0.0001494600000000 ] - [ -0.0001455000000000, -0.0002345400000000, 0.0000513100000000 ] - [ 0.0001219000000000, 0.0000619900000000, 0.0000814400000000 ] - [ 0.0005245200000000, 0.0004712900000000, 0.0018166000000000 ] - [ 0.0000868000000000, 0.0001443900000000, -0.0000443300000000 ] - [ 0.0043210900000000, 0.0002071300000000, 0.0048585700000000 ] - [ -0.0001872900000000, -0.0002708200000000, -0.0000316700000000 ] - [ -0.0001751300000000, 0.0002844000000000, 0.0000991500000000 ] - [ -0.0004628300000000, -0.0002607000000000, -0.0000860700000000 ] - [ -0.0024378300000000, 0.0021717200000000, 0.0009555400000000 ] - [ 0.0002671000000000, -0.0022087000000000, -0.0002404900000000 ] - [ 0.0003003600000000, 0.0004308800000000, -0.0003238500000000 ] - [ 0.0003926800000000, -0.0013904000000000, 0.0020586900000000 ] - [ 0.0003150800000000, 0.0000105900000000, 0.0001982300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0073659500000000, -0.0325633800000000, -0.0065014500000000 ] - [ 0.0000151800000000, 0.0008075500000000, 0.0000691500000000 ] - [ -0.0005502700000000, -0.0010144900000000, -0.0001957400000000 ] - [ 0.0000737500000000, 0.0005675300000000, 0.0000243100000000 ] - [ 0.0001035200000000, -0.0012295200000000, 0.0001427600000000 ] - [ 0.0000305600000000, 0.0005899200000000, -0.0000435500000000 ] - [ 0.0001043600000000, -0.0012306700000000, 0.0001434400000000 ] - [ 0.0000304400000000, 0.0005902100000000, -0.0000440800000000 ] - [ -0.0000336200000000, 0.0042574700000000, -0.0000173500000000 ] - [ -0.0000320500000000, 0.0042080700000000, -0.0000162400000000 ] - [ -0.0002331200000000, 0.0002178000000000, -0.0001114900000000 ] - [ -0.0002342900000000, 0.0002199600000000, -0.0001115300000000 ] - [ 0.0000200400000000, 0.0002381600000000, 0.0003716000000000 ] - [ 0.0000970000000000, 0.0003946300000000, -0.0002802600000000 ] - [ 0.0000966300000000, 0.0003933400000000, -0.0002806400000000 ] - [ 0.0000200600000000, 0.0002403000000000, 0.0003722600000000 ] - [ -0.0002233000000000, 0.0008008400000000, -0.0001953300000000 ] - [ 0.0010585300000000, -0.0005727100000000, -0.0001247600000000 ] - [ -0.0002106400000000, 0.0003229500000000, -0.0002130100000000 ] - [ 0.0001570900000000, -0.0003220600000000, -0.0003570300000000 ] - [ -0.0007939900000000, -0.0002896500000000, 0.0020931700000000 ] - [ 0.0002260100000000, 0.0007914500000000, -0.0003635900000000 ] - [ -0.0011671400000000, -0.0002031300000000, -0.0027473300000000 ] - [ 0.0002019000000000, 0.0007548600000000, -0.0000654500000000 ] - [ 0.0004851100000000, -0.0003216400000000, 0.0000628400000000 ] - [ 0.0001189300000000, 0.0003250700000000, 0.0002074500000000 ] - [ 0.0013892600000000, -0.0005769700000000, 0.0002998100000000 ] - [ 0.0001053500000000, 0.0008036700000000, 0.0002276000000000 ] - [ -0.0001244500000000, 0.0007562600000000, 0.0003577700000000 ] - [ -0.0014874200000000, -0.0001928200000000, -0.0023141600000000 ] - [ -0.0001005700000000, 0.0007922500000000, 0.0000565100000000 ] - [ -0.0011179200000000, -0.0002798700000000, 0.0025089000000000 ] - [ 0.0006059000000000, 0.0013296000000000, -0.0004334600000000 ] - [ 0.0001781900000000, -0.0013522800000000, -0.0000016900000000 ] - [ 0.0008425800000000, 0.0021711000000000, -0.0000699500000000 ] - [ -0.0107111300000000, -0.0017569100000000, -0.0003942700000000 ] - [ 0.0027267600000000, -0.0000130300000000, 0.0042406700000000 ] - [ -0.0008061300000000, 0.0024677400000000, -0.0008849700000000 ] - [ 0.0020224100000000, -0.0017364200000000, -0.0096881800000000 ] - [ -0.0005884200000000, 0.0017286200000000, 0.0004361600000000 ] - [ -0.0114405500000000, -0.0017476600000000, 0.0000664300000000 ] - [ 0.0001052900000000, 0.0021735000000000, 0.0003838800000000 ] - [ -0.0005529800000000, -0.0013575700000000, 0.0004506200000000 ] - [ -0.0001269700000000, 0.0013340800000000, 0.0000210700000000 ] - [ 0.0001390300000000, 0.0017255300000000, 0.0008898400000000 ] - [ 0.0027498000000000, -0.0017303800000000, -0.0092315400000000 ] - [ -0.0000793500000000, 0.0024701500000000, -0.0004326200000000 ] - [ 0.0034499900000000, 0.0000687900000000, 0.0046850000000000 ] - [ -0.0003730200000000, -0.0004755800000000, 0.0002251000000000 ] - [ -0.0000105000000000, 0.0004802800000000, 0.0002383000000000 ] - [ -0.0005597700000000, -0.0008160800000000, 0.0001235000000000 ] - [ -0.0011701300000000, 0.0069387800000000, 0.0007621900000000 ] - [ -0.0009265500000000, 0.0002864800000000, -0.0002206100000000 ] - [ 0.0005035300000000, -0.0006131100000000, 0.0003482700000000 ] - [ -0.0019321900000000, 0.0005713100000000, 0.0021221600000000 ] - [ 0.0003879900000000, -0.0004748200000000, 0.0000096300000000 ] - [ -0.0010120600000000, 0.0072053300000000, 0.0004267700000000 ] - [ -0.0000760300000000, -0.0008146800000000, -0.0002341200000000 ] - [ 0.0004684800000000, 0.0004820800000000, -0.0001198200000000 ] - [ 0.0001049900000000, -0.0004767200000000, -0.0001331500000000 ] - [ -0.0000909500000000, -0.0004734900000000, -0.0003469800000000 ] - [ -0.0024077200000000, 0.0005712500000000, 0.0017606700000000 ] - [ 0.0000253000000000, -0.0006128300000000, -0.0000109300000000 ] - [ -0.0014153400000000, 0.0002707600000000, -0.0005817200000000 ] - [ -0.0001519400000000, -0.0005943100000000, 0.0001762100000000 ] - [ 0.0023266000000000, 0.0006405500000000, 0.0020102400000000 ] - [ -0.0001089000000000, -0.0004398200000000, 0.0004550200000000 ] - [ -0.0000205300000000, 0.0004393400000000, 0.0000437700000000 ] - [ 0.0001322200000000, 0.0002625900000000, -0.0008962500000000 ] - [ 0.0000969300000000, -0.0005778500000000, 0.0007103100000000 ] - [ -0.0006599300000000, 0.0026761100000000, 0.0033391300000000 ] - [ 0.0001978600000000, -0.0007337700000000, -0.0000943900000000 ] - [ 0.0000645100000000, 0.0004409200000000, -0.0006167100000000 ] - [ -0.0000235000000000, -0.0004406900000000, -0.0002023800000000 ] - [ 0.0024160000000000, 0.0006415800000000, 0.0013489900000000 ] - [ -0.0000668900000000, -0.0005950200000000, -0.0004869500000000 ] - [ 0.0001171700000000, -0.0007335500000000, -0.0007571600000000 ] - [ -0.0008311500000000, 0.0025588200000000, 0.0027739300000000 ] - [ 0.0000137900000000, -0.0005777700000000, 0.0000506800000000 ] - [ 0.0000497100000000, 0.0002457600000000, -0.0015686000000000 ] - [ -0.0001795100000000, -0.0007733300000000, 0.0002490500000000 ] - [ 0.0000505300000000, 0.0009695700000000, -0.0001451900000000 ] - [ -0.0003199000000000, -0.0011567900000000, 0.0002991600000000 ] - [ 0.0026192800000000, 0.0031706100000000, -0.0009970300000000 ] - [ 0.0011314600000000, 0.0025233400000000, 0.0020113600000000 ] - [ -0.0001397100000000, -0.0012137800000000, -0.0001406200000000 ] - [ 0.0004805600000000, 0.0025800200000000, 0.0022017300000000 ] - [ -0.0001998900000000, -0.0009835900000000, -0.0003087900000000 ] - [ 0.0024753700000000, -0.0009548900000000, -0.0006840200000000 ] - [ 0.0000375500000000, -0.0011216100000000, -0.0002574100000000 ] - [ -0.0001236200000000, 0.0004063600000000, 0.0002013400000000 ] - [ -0.0000006400000000, -0.0005771200000000, -0.0001889200000000 ] - [ 0.0002844600000000, -0.0008033700000000, -0.0001350800000000 ] - [ 0.0001264000000000, -0.0007660000000000, 0.0022084100000000 ] - [ 0.0005370100000000, -0.0015790500000000, 0.0007734900000000 ] - [ -0.0012522000000000, 0.0001141500000000, -0.0018849200000000 ] - [ 0.0026222900000000, 0.0031701000000000, -0.0010488000000000 ] - [ -0.0003206600000000, -0.0011630000000000, 0.0002483700000000 ] - [ 0.0000494400000000, 0.0009665900000000, -0.0001982200000000 ] - [ -0.0001810600000000, -0.0007795800000000, 0.0001973000000000 ] - [ -0.0001993100000000, -0.0009807400000000, -0.0003630800000000 ] - [ 0.0004782700000000, 0.0025749100000000, 0.0021462800000000 ] - [ -0.0001389800000000, -0.0012124200000000, -0.0001960700000000 ] - [ 0.0011251500000000, 0.0025344500000000, 0.0019437000000000 ] - [ -0.0000002300000000, -0.0005783300000000, -0.0001340300000000 ] - [ -0.0001216400000000, 0.0003976100000000, 0.0002541400000000 ] - [ 0.0000358100000000, -0.0011240900000000, -0.0002040000000000 ] - [ 0.0024868600000000, -0.0009664200000000, -0.0006359600000000 ] - [ -0.0012701800000000, 0.0001380000000000, -0.0018546800000000 ] - [ 0.0005321200000000, -0.0015711100000000, 0.0008230800000000 ] - [ 0.0001207100000000, -0.0007546600000000, 0.0022569500000000 ] - [ 0.0002809600000000, -0.0007979200000000, -0.0000842300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0128512400000000, -0.0065034400000000, -0.0379264100000000 ] - [ 0.0000009700000000, 0.0000682200000000, -0.0002261300000000 ] - [ -0.0000183800000000, -0.0001957200000000, 0.0021799200000000 ] - [ -0.0000070700000000, 0.0000242200000000, 0.0002210500000000 ] - [ 0.0001122300000000, -0.0001431100000000, 0.0000755000000000 ] - [ 0.0000096200000000, 0.0000435300000000, -0.0000001600000000 ] - [ 0.0001124500000000, -0.0001428100000000, 0.0000798200000000 ] - [ 0.0000096600000000, 0.0000436700000000, 0.0000000200000000 ] - [ 0.0000511300000000, 0.0000113900000000, -0.0016201400000000 ] - [ 0.0000530200000000, 0.0000245100000000, -0.0016196800000000 ] - [ -0.0000567900000000, 0.0001125500000000, 0.0008844800000000 ] - [ -0.0000572700000000, 0.0001105600000000, 0.0008847900000000 ] - [ 0.0003109200000000, 0.0003719400000000, 0.0000486200000000 ] - [ -0.0002444900000000, -0.0002802700000000, -0.0000153800000000 ] - [ -0.0002438500000000, -0.0002805800000000, -0.0000135000000000 ] - [ 0.0003100000000000, 0.0003719200000000, 0.0000510800000000 ] - [ -0.0001791400000000, 0.0000549400000000, -0.0004131900000000 ] - [ -0.0002806200000000, 0.0000310300000000, -0.0018322400000000 ] - [ -0.0001521700000000, 0.0000276100000000, -0.0000118300000000 ] - [ -0.0000505500000000, -0.0000599200000000, 0.0009515000000000 ] - [ -0.0018084700000000, 0.0022367400000000, 0.0018503300000000 ] - [ 0.0000933300000000, -0.0003855500000000, -0.0002102500000000 ] - [ 0.0022201900000000, -0.0026262600000000, 0.0017607200000000 ] - [ 0.0002292200000000, 0.0005421000000000, -0.0001473600000000 ] - [ 0.0002808300000000, -0.0000572300000000, 0.0013689000000000 ] - [ 0.0001783400000000, 0.0000281500000000, 0.0004059200000000 ] - [ 0.0000455800000000, 0.0000270200000000, -0.0014135400000000 ] - [ 0.0001508300000000, 0.0000582300000000, 0.0000050300000000 ] - [ -0.0000986700000000, 0.0005443700000000, 0.0002721800000000 ] - [ 0.0019126700000000, -0.0026479000000000, 0.0021910600000000 ] - [ -0.0002346700000000, -0.0003839200000000, 0.0002104800000000 ] - [ -0.0021196000000000, 0.0022147300000000, 0.0022585600000000 ] - [ 0.0002774000000000, 0.0003699400000000, 0.0006514400000000 ] - [ 0.0004309900000000, -0.0004437400000000, 0.0018116900000000 ] - [ 0.0005068900000000, -0.0001843900000000, -0.0012559900000000 ] - [ -0.0005779600000000, 0.0002752900000000, -0.0028714200000000 ] - [ 0.0049720400000000, 0.0091196800000000, 0.0067765300000000 ] - [ -0.0000362500000000, -0.0005646000000000, 0.0001512100000000 ] - [ -0.0045145500000000, -0.0045162800000000, 0.0057099800000000 ] - [ -0.0007087400000000, 0.0007761800000000, -0.0004752300000000 ] - [ -0.0012623800000000, 0.0002657100000000, -0.0024053500000000 ] - [ -0.0002248700000000, -0.0001818500000000, -0.0007976800000000 ] - [ -0.0003083100000000, -0.0004416000000000, 0.0022682800000000 ] - [ -0.0004546500000000, 0.0003705000000000, 0.0011078300000000 ] - [ 0.0000187800000000, 0.0007755400000000, -0.0000275500000000 ] - [ -0.0038223400000000, -0.0045849900000000, 0.0061244900000000 ] - [ 0.0006923000000000, -0.0005663800000000, 0.0006121300000000 ] - [ 0.0056611600000000, 0.0091285900000000, 0.0072019600000000 ] - [ -0.0002301400000000, -0.0000762400000000, -0.0001846200000000 ] - [ -0.0003686700000000, 0.0000977300000000, -0.0008276800000000 ] - [ -0.0002580600000000, 0.0000159800000000, 0.0005984300000000 ] - [ -0.0001853200000000, 0.0004822600000000, 0.0028112900000000 ] - [ -0.0032188900000000, -0.0017874500000000, -0.0006970200000000 ] - [ 0.0000320900000000, 0.0001045800000000, 0.0001300200000000 ] - [ 0.0024738000000000, 0.0004351800000000, -0.0007299300000000 ] - [ 0.0004256000000000, -0.0001627900000000, 0.0002090900000000 ] - [ 0.0003144400000000, 0.0004501900000000, 0.0024413000000000 ] - [ 0.0002183800000000, 0.0000157400000000, 0.0002396100000000 ] - [ 0.0001109700000000, 0.0000957400000000, -0.0011861400000000 ] - [ 0.0002428500000000, -0.0000761700000000, -0.0005436600000000 ] - [ -0.0000488500000000, -0.0001621700000000, -0.0001461100000000 ] - [ 0.0020051400000000, 0.0004417200000000, -0.0010764400000000 ] - [ -0.0004424800000000, 0.0001055600000000, -0.0002317700000000 ] - [ -0.0036881700000000, -0.0017909400000000, -0.0010545500000000 ] - [ -0.0000753000000000, -0.0001427300000000, 0.0008992700000000 ] - [ 0.0003922200000000, 0.0003890600000000, 0.0021964800000000 ] - [ -0.0000401800000000, 0.0000387300000000, -0.0001758200000000 ] - [ -0.0001816900000000, -0.0000722300000000, -0.0009016100000000 ] - [ -0.0001676700000000, -0.0015636400000000, -0.0032425700000000 ] - [ -0.0000194700000000, 0.0001077500000000, 0.0001091100000000 ] - [ 0.0010861100000000, 0.0007542900000000, 0.0004383600000000 ] - [ 0.0001380500000000, -0.0002023800000000, 0.0004936600000000 ] - [ -0.0000952700000000, -0.0000730700000000, -0.0015594300000000 ] - [ 0.0000444300000000, 0.0000389700000000, -0.0008310100000000 ] - [ 0.0004686100000000, 0.0003893200000000, 0.0015237200000000 ] - [ 0.0000083300000000, -0.0001428400000000, 0.0002370200000000 ] - [ 0.0000567400000000, -0.0002005900000000, -0.0001619800000000 ] - [ 0.0009591600000000, 0.0007002200000000, -0.0001507500000000 ] - [ -0.0001012500000000, 0.0001082700000000, -0.0005531500000000 ] - [ -0.0002413900000000, -0.0015706200000000, -0.0039140400000000 ] - [ 0.0000177100000000, -0.0000773200000000, -0.0001458400000000 ] - [ 0.0000544500000000, 0.0005402600000000, -0.0008380500000000 ] - [ -0.0000585800000000, -0.0000438400000000, 0.0002488600000000 ] - [ 0.0003071800000000, -0.0005440000000000, 0.0010491900000000 ] - [ 0.0050809700000000, 0.0007111400000000, 0.0097004200000000 ] - [ -0.0000189600000000, 0.0001619700000000, 0.0000545700000000 ] - [ 0.0013522500000000, 0.0015036900000000, -0.0020987900000000 ] - [ -0.0000020900000000, -0.0002739700000000, -0.0000438600000000 ] - [ -0.0000649600000000, 0.0000337800000000, 0.0003875600000000 ] - [ 0.0000461700000000, 0.0003560600000000, 0.0004467500000000 ] - [ 0.0000930000000000, -0.0000133500000000, -0.0005045000000000 ] - [ 0.0000047300000000, -0.0003961200000000, -0.0004960200000000 ] - [ 0.0003351200000000, -0.0005863000000000, -0.0000642000000000 ] - [ -0.0002052800000000, 0.0018591900000000, -0.0016280400000000 ] - [ -0.0003076200000000, 0.0005404100000000, -0.0000543600000000 ] - [ -0.0004100700000000, -0.0034478100000000, -0.0002291700000000 ] - [ 0.0002949100000000, -0.0005520900000000, 0.0010030900000000 ] - [ -0.0000588900000000, -0.0000454000000000, 0.0001959900000000 ] - [ 0.0000568500000000, 0.0005398700000000, -0.0008935500000000 ] - [ 0.0000182800000000, -0.0000766000000000, -0.0002012000000000 ] - [ -0.0000026500000000, -0.0002756400000000, -0.0000984600000000 ] - [ 0.0013749200000000, 0.0015361100000000, -0.0021590700000000 ] - [ -0.0000198900000000, 0.0001596400000000, -0.0000046900000000 ] - [ 0.0046822500000000, 0.0004831000000000, 0.0090968400000000 ] - [ 0.0000041600000000, -0.0003955800000000, -0.0004389600000000 ] - [ 0.0000910000000000, -0.0000123700000000, -0.0004467400000000 ] - [ 0.0000441200000000, 0.0003577400000000, 0.0005018000000000 ] - [ -0.0000513100000000, 0.0000237300000000, 0.0004383300000000 ] - [ -0.0004130700000000, -0.0034627500000000, -0.0001709400000000 ] - [ -0.0003090500000000, 0.0005394500000000, 0.0000039200000000 ] - [ -0.0002095800000000, 0.0018541700000000, -0.0015883800000000 ] - [ 0.0003322600000000, -0.0005829000000000, -0.0000140300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001781800000000, -0.0000595500000000, -0.0000145400000000 ] - [ 0.0029874500000000, 0.0012327400000000, -0.0001167000000000 ] - [ 0.0001224700000000, -0.0000464000000000, 0.0000133300000000 ] - [ 0.0005966400000000, 0.0003210300000000, 0.0001148100000000 ] - [ -0.0001272200000000, 0.0000391900000000, -0.0000660900000000 ] - [ -0.0008337700000000, -0.0013245600000000, -0.0020651300000000 ] - [ -0.0001370300000000, 0.0000630700000000, 0.0000709000000000 ] - [ -0.0008523700000000, -0.0009548700000000, 0.0019626100000000 ] - [ 0.0029874500000000, -0.0012327400000000, -0.0001167000000000 ] - [ 0.0001781800000000, 0.0000595500000000, -0.0000145400000000 ] - [ 0.0005966400000000, -0.0003210300000000, 0.0001148100000000 ] - [ 0.0001224700000000, 0.0000464000000000, 0.0000133300000000 ] - [ -0.0008337700000000, 0.0013245600000000, -0.0020651300000000 ] - [ -0.0001272200000000, -0.0000391900000000, -0.0000660900000000 ] - [ -0.0008523700000000, 0.0009548700000000, 0.0019626100000000 ] - [ -0.0001370300000000, -0.0000630700000000, 0.0000709000000000 ] - [ -0.0202230100000000, 0.0000000000000000, -0.0049510000000000 ] - [ -0.0002512600000000, 0.0000000000000000, -0.0002195300000000 ] - [ -0.0008665100000000, 0.0000000000000000, -0.0000909500000000 ] - [ -0.0002118200000000, 0.0000000000000000, -0.0002146500000000 ] - [ 0.0002245000000000, -0.0006165700000000, -0.0001590000000000 ] - [ 0.0002245000000000, 0.0006165700000000, -0.0001590000000000 ] - [ 0.0002244900000000, -0.0006529300000000, -0.0003442400000000 ] - [ 0.0002244900000000, 0.0006529300000000, -0.0003442400000000 ] - [ 0.0000817600000000, 0.0000827300000000, 0.0002160600000000 ] - [ 0.0000817600000000, -0.0000827300000000, 0.0002160600000000 ] - [ 0.0002803100000000, 0.0012777700000000, 0.0000924100000000 ] - [ 0.0002803100000000, -0.0012777700000000, 0.0000924100000000 ] - [ 0.0017618200000000, 0.0000000000000000, -0.0003988600000000 ] - [ -0.0001000300000000, 0.0000000000000000, 0.0001831100000000 ] - [ 0.0013308300000000, 0.0000000000000000, 0.0008839700000000 ] - [ -0.0001010000000000, 0.0000000000000000, 0.0002325000000000 ] - [ 0.0014213100000000, 0.0000000000000000, 0.0002284500000000 ] - [ 0.0003857000000000, 0.0000000000000000, -0.0001805900000000 ] - [ 0.0188234100000000, 0.0000000000000000, 0.0008625600000000 ] - [ 0.0005063900000000, 0.0000000000000000, -0.0003562900000000 ] - [ 0.0005243400000000, 0.0002221800000000, -0.0005989700000000 ] - [ 0.0005243400000000, -0.0002221800000000, -0.0005989700000000 ] - [ 0.0006969400000000, 0.0000305700000000, 0.0004344300000000 ] - [ 0.0006969400000000, -0.0000305700000000, 0.0004344300000000 ] - [ -0.0028092100000000, -0.0004296000000000, 0.0006006100000000 ] - [ -0.0028092100000000, 0.0004296000000000, 0.0006006100000000 ] - [ -0.0008777300000000, -0.0004669000000000, 0.0002341300000000 ] - [ -0.0008777300000000, 0.0004669000000000, 0.0002341300000000 ] - [ -0.0024666600000000, 0.0000000000000000, 0.0152764700000000 ] - [ 0.0002772800000000, 0.0000000000000000, 0.0001515400000000 ] - [ -0.0023674300000000, 0.0000000000000000, -0.0092651900000000 ] - [ 0.0002788900000000, 0.0000000000000000, 0.0002311400000000 ] - [ -0.0010881500000000, 0.0000000000000000, 0.0000572900000000 ] - [ -0.0002631000000000, 0.0000000000000000, 0.0001648400000000 ] - [ -0.0061718400000000, 0.0000000000000000, -0.0001134800000000 ] - [ -0.0003334800000000, 0.0000000000000000, 0.0001947300000000 ] - [ -0.0003223500000000, -0.0002764800000000, 0.0004497700000000 ] - [ -0.0003223500000000, 0.0002764800000000, 0.0004497700000000 ] - [ -0.0002921800000000, -0.0002855400000000, -0.0001575100000000 ] - [ -0.0002921800000000, 0.0002855400000000, -0.0001575100000000 ] - [ 0.0016905700000000, 0.0005653300000000, -0.0003425400000000 ] - [ 0.0016905700000000, -0.0005653300000000, -0.0003425400000000 ] - [ 0.0004954200000000, 0.0002668800000000, -0.0001888900000000 ] - [ 0.0004954200000000, -0.0002668800000000, -0.0001888900000000 ] - [ 0.0042776400000000, 0.0000000000000000, -0.0020575000000000 ] - [ -0.0001800100000000, 0.0000000000000000, -0.0001536100000000 ] - [ 0.0038338300000000, 0.0000000000000000, 0.0002293300000000 ] - [ -0.0001774900000000, 0.0000000000000000, -0.0002077000000000 ] - [ -0.0044549400000000, 0.0000000000000000, 0.0014344300000000 ] - [ -0.0000338200000000, 0.0000000000000000, 0.0003964200000000 ] - [ -0.0002229900000000, 0.0000000000000000, -0.0004205400000000 ] - [ -0.0000225000000000, 0.0000000000000000, 0.0003029300000000 ] - [ -0.0002560100000000, 0.0000320700000000, 0.0006127900000000 ] - [ -0.0002560100000000, -0.0000320700000000, 0.0006127900000000 ] - [ -0.0004779100000000, -0.0001525200000000, 0.0000868300000000 ] - [ -0.0004779100000000, 0.0001525200000000, 0.0000868300000000 ] - [ 0.0002949300000000, 0.0001355500000000, -0.0002616500000000 ] - [ 0.0002949300000000, -0.0001355500000000, -0.0002616500000000 ] - [ 0.0008194900000000, -0.0001804800000000, -0.0003378200000000 ] - [ 0.0008194900000000, 0.0001804800000000, -0.0003378200000000 ] - [ 0.0081636200000000, 0.0000000000000000, -0.0006405500000000 ] - [ -0.0000481800000000, 0.0000000000000000, -0.0003029800000000 ] - [ 0.0005984100000000, 0.0000000000000000, 0.0012241900000000 ] - [ -0.0000510100000000, 0.0000000000000000, -0.0003443300000000 ] - [ -0.0000502700000000, 0.0000690100000000, 0.0001612300000000 ] - [ 0.0000325900000000, -0.0000016900000000, 0.0000308000000000 ] - [ -0.0039545900000000, 0.0011796100000000, -0.0006925100000000 ] - [ -0.0000015300000000, -0.0000805700000000, 0.0000470000000000 ] - [ -0.0002141900000000, -0.0001375100000000, 0.0000115400000000 ] - [ -0.0007813500000000, 0.0001285000000000, 0.0002195600000000 ] - [ -0.0002493600000000, -0.0001338200000000, -0.0001618200000000 ] - [ -0.0006353300000000, -0.0002495400000000, -0.0002004900000000 ] - [ 0.0022380300000000, 0.0007772900000000, -0.0004389800000000 ] - [ 0.0002801100000000, 0.0000801100000000, -0.0001833700000000 ] - [ 0.0003156700000000, 0.0002327300000000, -0.0000409300000000 ] - [ 0.0001700700000000, -0.0002221600000000, -0.0001271600000000 ] - [ 0.0000744200000000, 0.0016294500000000, -0.0029053200000000 ] - [ -0.0000118700000000, -0.0000568600000000, -0.0000014300000000 ] - [ -0.0004428300000000, 0.0001467800000000, 0.0029978600000000 ] - [ -0.0000132400000000, -0.0000439800000000, -0.0000196600000000 ] - [ 0.0002801100000000, -0.0000801100000000, -0.0001833700000000 ] - [ 0.0022380300000000, -0.0007772900000000, -0.0004389800000000 ] - [ 0.0001700700000000, 0.0002221600000000, -0.0001271600000000 ] - [ 0.0003156700000000, -0.0002327300000000, -0.0000409300000000 ] - [ 0.0000744200000000, -0.0016294500000000, -0.0029053200000000 ] - [ -0.0000118700000000, 0.0000568600000000, -0.0000014300000000 ] - [ -0.0004428300000000, -0.0001467800000000, 0.0029978600000000 ] - [ -0.0000132400000000, 0.0000439800000000, -0.0000196600000000 ] - [ -0.0000502700000000, -0.0000690100000000, 0.0001612300000000 ] - [ 0.0000325900000000, 0.0000016900000000, 0.0000308000000000 ] - [ -0.0039545900000000, -0.0011796100000000, -0.0006925100000000 ] - [ -0.0000015300000000, 0.0000805700000000, 0.0000470000000000 ] - [ -0.0007813500000000, -0.0001285000000000, 0.0002195600000000 ] - [ -0.0002141900000000, 0.0001375100000000, 0.0000115400000000 ] - [ -0.0006353300000000, 0.0002495400000000, -0.0002004900000000 ] - [ -0.0002493600000000, 0.0001338200000000, -0.0001618200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001797700000000, 0.0000588600000000, 0.0000147100000000 ] - [ -0.0029742100000000, -0.0012153200000000, 0.0001188700000000 ] - [ -0.0001235400000000, 0.0000458400000000, -0.0000136500000000 ] - [ -0.0005981800000000, -0.0003210200000000, -0.0001158700000000 ] - [ 0.0001297600000000, -0.0000387500000000, 0.0000644900000000 ] - [ 0.0008502400000000, 0.0013288100000000, 0.0020675300000000 ] - [ 0.0001395600000000, -0.0000626700000000, -0.0000699200000000 ] - [ 0.0008678700000000, 0.0009560600000000, -0.0019640300000000 ] - [ -0.0029742100000000, 0.0012153200000000, 0.0001188700000000 ] - [ -0.0001797700000000, -0.0000588600000000, 0.0000147100000000 ] - [ -0.0005981800000000, 0.0003210200000000, -0.0001158700000000 ] - [ -0.0001235400000000, -0.0000458400000000, -0.0000136500000000 ] - [ 0.0008502400000000, -0.0013288100000000, 0.0020675300000000 ] - [ 0.0001297600000000, 0.0000387500000000, 0.0000644900000000 ] - [ 0.0008678700000000, -0.0009560600000000, -0.0019640300000000 ] - [ 0.0001395600000000, 0.0000626700000000, -0.0000699200000000 ] - [ 0.0195672600000000, 0.0000000000000000, 0.0042127500000000 ] - [ -0.0000764000000000, 0.0000000000000000, -0.0002042800000000 ] - [ 0.0005407400000000, 0.0000000000000000, -0.0003328700000000 ] - [ -0.0001162500000000, 0.0000000000000000, -0.0002089100000000 ] - [ 0.0000978000000000, 0.0006165300000000, -0.0002664700000000 ] - [ 0.0000978000000000, -0.0006165300000000, -0.0002664700000000 ] - [ 0.0000974200000000, 0.0006510000000000, -0.0000807100000000 ] - [ 0.0000974200000000, -0.0006510000000000, -0.0000807100000000 ] - [ 0.0002477500000000, -0.0000835200000000, 0.0002086200000000 ] - [ 0.0002477500000000, 0.0000835200000000, 0.0002086200000000 ] - [ 0.0000519500000000, -0.0012860400000000, 0.0003337600000000 ] - [ 0.0000519500000000, 0.0012860400000000, 0.0003337600000000 ] - [ -0.0020959400000000, 0.0000000000000000, 0.0008300400000000 ] - [ -0.0002269300000000, 0.0000000000000000, 0.0002412000000000 ] - [ -0.0016595700000000, 0.0000000000000000, -0.0004657200000000 ] - [ -0.0002251900000000, 0.0000000000000000, 0.0001928200000000 ] - [ -0.0006877400000000, 0.0000000000000000, -0.0006785800000000 ] - [ 0.0003488000000000, 0.0000000000000000, -0.0002679700000000 ] - [ -0.0183283400000000, 0.0000000000000000, -0.0013376300000000 ] - [ 0.0002296100000000, 0.0000000000000000, -0.0000928000000000 ] - [ -0.0012566000000000, -0.0002323200000000, 0.0001537000000000 ] - [ -0.0012566000000000, 0.0002323200000000, 0.0001537000000000 ] - [ -0.0014300100000000, -0.0000378400000000, -0.0008866200000000 ] - [ -0.0014300100000000, 0.0000378400000000, -0.0008866200000000 ] - [ 0.0020407400000000, 0.0004746000000000, -0.0001343300000000 ] - [ 0.0020407400000000, -0.0004746000000000, -0.0001343300000000 ] - [ 0.0001410600000000, 0.0004671000000000, 0.0002123900000000 ] - [ 0.0001410600000000, -0.0004671000000000, 0.0002123900000000 ] - [ 0.0031773100000000, 0.0000000000000000, -0.0147988400000000 ] - [ 0.0004533000000000, 0.0000000000000000, 0.0002932900000000 ] - [ 0.0029984700000000, 0.0000000000000000, 0.0096510200000000 ] - [ 0.0004529800000000, 0.0000000000000000, 0.0002189400000000 ] - [ 0.0006135600000000, 0.0000000000000000, 0.0003017600000000 ] - [ -0.0002149600000000, 0.0000000000000000, 0.0001942400000000 ] - [ 0.0057052000000000, 0.0000000000000000, 0.0004743300000000 ] - [ -0.0001491200000000, 0.0000000000000000, 0.0001636400000000 ] - [ 0.0007998700000000, 0.0002804300000000, -0.0000905800000000 ] - [ 0.0007998700000000, -0.0002804300000000, -0.0000905800000000 ] - [ 0.0007683500000000, 0.0002892400000000, 0.0005169900000000 ] - [ 0.0007683500000000, -0.0002892400000000, 0.0005169900000000 ] - [ -0.0011903300000000, -0.0005644900000000, -0.0000180900000000 ] - [ -0.0011903300000000, 0.0005644900000000, -0.0000180900000000 ] - [ -0.0000118700000000, -0.0002660700000000, -0.0001689600000000 ] - [ -0.0000118700000000, 0.0002660700000000, -0.0001689600000000 ] - [ -0.0047294100000000, 0.0000000000000000, 0.0017049500000000 ] - [ -0.0002986800000000, 0.0000000000000000, -0.0002032300000000 ] - [ -0.0042749300000000, 0.0000000000000000, -0.0006007200000000 ] - [ -0.0003040600000000, 0.0000000000000000, -0.0001529700000000 ] - [ 0.0043773200000000, 0.0000000000000000, -0.0007802300000000 ] - [ -0.0000478300000000, 0.0000000000000000, 0.0002728100000000 ] - [ 0.0001399100000000, 0.0000000000000000, 0.0010884600000000 ] - [ -0.0000590000000000, 0.0000000000000000, 0.0003647400000000 ] - [ 0.0003362600000000, -0.0000294600000000, 0.0000543400000000 ] - [ 0.0003362600000000, 0.0000294600000000, 0.0000543400000000 ] - [ 0.0005584600000000, 0.0001567500000000, 0.0005844500000000 ] - [ 0.0005584600000000, -0.0001567500000000, 0.0005844500000000 ] - [ -0.0002150200000000, -0.0001355700000000, -0.0004036400000000 ] - [ -0.0002150200000000, 0.0001355700000000, -0.0004036400000000 ] - [ -0.0007380500000000, 0.0001718500000000, -0.0003415300000000 ] - [ -0.0007380500000000, -0.0001718500000000, -0.0003415300000000 ] - [ -0.0077708300000000, 0.0000000000000000, 0.0003026600000000 ] - [ -0.0000287200000000, 0.0000000000000000, -0.0003634200000000 ] - [ -0.0006593900000000, 0.0000000000000000, -0.0018892400000000 ] - [ -0.0000263100000000, 0.0000000000000000, -0.0003252300000000 ] - [ 0.0000512900000000, -0.0000606300000000, -0.0001111200000000 ] - [ -0.0000308300000000, 0.0000119900000000, 0.0000196900000000 ] - [ 0.0039447400000000, -0.0011863900000000, 0.0007533700000000 ] - [ 0.0000018200000000, 0.0000899400000000, 0.0000029700000000 ] - [ 0.0002128300000000, 0.0001331200000000, 0.0000405700000000 ] - [ 0.0007803100000000, -0.0001435700000000, -0.0001714600000000 ] - [ 0.0002477700000000, 0.0001275400000000, 0.0002125500000000 ] - [ 0.0006337700000000, 0.0002378800000000, 0.0002516600000000 ] - [ -0.0022253300000000, -0.0007493200000000, 0.0003757300000000 ] - [ -0.0002823000000000, -0.0000512800000000, 0.0001343600000000 ] - [ -0.0003194100000000, -0.0002241400000000, -0.0000108700000000 ] - [ -0.0001728300000000, 0.0002301000000000, 0.0000759100000000 ] - [ -0.0000658400000000, -0.0016425800000000, 0.0028509200000000 ] - [ 0.0000175900000000, 0.0000455100000000, -0.0000470700000000 ] - [ 0.0004657300000000, -0.0001570500000000, -0.0030223500000000 ] - [ 0.0000187500000000, 0.0000350300000000, -0.0000328200000000 ] - [ -0.0002823000000000, 0.0000512800000000, 0.0001343600000000 ] - [ -0.0022253300000000, 0.0007493200000000, 0.0003757300000000 ] - [ -0.0001728300000000, -0.0002301000000000, 0.0000759100000000 ] - [ -0.0003194100000000, 0.0002241400000000, -0.0000108700000000 ] - [ -0.0000658400000000, 0.0016425800000000, 0.0028509200000000 ] - [ 0.0000175900000000, -0.0000455100000000, -0.0000470700000000 ] - [ 0.0004657300000000, 0.0001570500000000, -0.0030223500000000 ] - [ 0.0000187500000000, -0.0000350300000000, -0.0000328200000000 ] - [ 0.0000512900000000, 0.0000606300000000, -0.0001111200000000 ] - [ -0.0000308300000000, -0.0000119900000000, 0.0000196900000000 ] - [ 0.0039447400000000, 0.0011863900000000, 0.0007533700000000 ] - [ 0.0000018200000000, -0.0000899400000000, 0.0000029700000000 ] - [ 0.0007803100000000, 0.0001435700000000, -0.0001714600000000 ] - [ 0.0002128300000000, -0.0001331200000000, 0.0000405700000000 ] - [ 0.0006337700000000, -0.0002378800000000, 0.0002516600000000 ] - [ 0.0002477700000000, -0.0001275400000000, 0.0002125500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004435200000000, 0.0008034800000000, 0.0000565900000000 ] - [ 0.0015566900000000, -0.0005802700000000, 0.0000288900000000 ] - [ -0.0000103900000000, 0.0003262100000000, 0.0000281100000000 ] - [ 0.0000207000000000, -0.0003237400000000, -0.0000591900000000 ] - [ 0.0003373100000000, 0.0007568900000000, -0.0005424800000000 ] - [ -0.0014429400000000, -0.0002039100000000, 0.0026427000000000 ] - [ 0.0003495000000000, 0.0007929200000000, 0.0003831800000000 ] - [ -0.0011594900000000, -0.0002911000000000, -0.0022305500000000 ] - [ -0.0015505700000000, -0.0005701800000000, -0.0000290200000000 ] - [ 0.0004465800000000, 0.0008043800000000, -0.0000566000000000 ] - [ -0.0000216600000000, -0.0003201900000000, 0.0000585100000000 ] - [ 0.0000109600000000, 0.0003248100000000, -0.0000280500000000 ] - [ 0.0014377100000000, -0.0001922200000000, -0.0026316000000000 ] - [ -0.0003382400000000, 0.0007570300000000, 0.0005442700000000 ] - [ 0.0011537200000000, -0.0002789200000000, 0.0022206000000000 ] - [ -0.0003520800000000, 0.0007939800000000, -0.0003859800000000 ] - [ -0.0000858300000000, -0.0267638600000000, -0.0004117500000000 ] - [ -0.0001644700000000, 0.0015998600000000, -0.0002095600000000 ] - [ -0.0001634700000000, -0.0005313700000000, -0.0002109500000000 ] - [ -0.0001643900000000, 0.0004788700000000, -0.0002111100000000 ] - [ -0.0004870400000000, 0.0003018900000000, -0.0011768200000000 ] - [ 0.0008169400000000, 0.0002997500000000, 0.0007596800000000 ] - [ -0.0004500300000000, 0.0003021100000000, 0.0005914600000000 ] - [ 0.0007828800000000, 0.0002995500000000, -0.0010168400000000 ] - [ 0.0002474800000000, 0.0000306100000000, 0.0002095100000000 ] - [ 0.0000812100000000, 0.0000285500000000, 0.0002119800000000 ] - [ 0.0014428200000000, 0.0006678700000000, 0.0003754000000000 ] - [ -0.0011211100000000, 0.0006679800000000, 0.0000448700000000 ] - [ -0.0001645100000000, -0.0004989800000000, 0.0002100200000000 ] - [ -0.0001635000000000, 0.0004577500000000, 0.0002112100000000 ] - [ -0.0001642700000000, -0.0007042200000000, 0.0002106600000000 ] - [ -0.0001636600000000, 0.0004578200000000, 0.0002101700000000 ] - [ 0.0003667700000000, -0.0015395600000000, -0.0002240600000000 ] - [ 0.0003666700000000, 0.0012623000000000, -0.0002250100000000 ] - [ 0.0003934400000000, -0.0115527600000000, -0.0002120400000000 ] - [ 0.0003661200000000, 0.0024947500000000, -0.0002233600000000 ] - [ 0.0005101200000000, 0.0001461600000000, -0.0006095800000000 ] - [ -0.0012471500000000, 0.0001385800000000, 0.0001599000000000 ] - [ 0.0002107100000000, 0.0002364100000000, 0.0005510900000000 ] - [ -0.0009468100000000, 0.0002305100000000, -0.0010006500000000 ] - [ -0.0042846300000000, 0.0136839500000000, 0.0035018300000000 ] - [ 0.0035366000000000, 0.0137797900000000, -0.0029991000000000 ] - [ -0.0007181300000000, 0.0001526600000000, -0.0004036900000000 ] - [ -0.0000133500000000, 0.0001455300000000, 0.0008530500000000 ] - [ 0.0003488400000000, -0.0041922000000000, 0.0001931200000000 ] - [ 0.0003664200000000, 0.0018909200000000, 0.0002253100000000 ] - [ 0.0003329900000000, -0.0088643300000000, 0.0002420000000000 ] - [ 0.0003667400000000, 0.0025469200000000, 0.0002224700000000 ] - [ -0.0002367000000000, 0.0004152000000000, 0.0001795100000000 ] - [ -0.0002381200000000, -0.0003589300000000, 0.0001794200000000 ] - [ -0.0002397900000000, 0.0020425000000000, 0.0001754800000000 ] - [ -0.0002398700000000, -0.0006257600000000, 0.0001784100000000 ] - [ -0.0005364300000000, -0.0001622100000000, 0.0005464100000000 ] - [ 0.0010171200000000, -0.0001613300000000, -0.0001882400000000 ] - [ -0.0002091300000000, -0.0001316200000000, -0.0001397500000000 ] - [ 0.0006872700000000, -0.0001306500000000, 0.0004980300000000 ] - [ 0.0031849000000000, -0.0021832700000000, -0.0007097500000000 ] - [ -0.0027165300000000, -0.0021983400000000, 0.0003506400000000 ] - [ 0.0004768400000000, -0.0000330300000000, -0.0001081900000000 ] - [ 0.0000015900000000, -0.0000311600000000, -0.0002491100000000 ] - [ -0.0002369200000000, 0.0024762000000000, -0.0001695300000000 ] - [ -0.0002391700000000, -0.0007385900000000, -0.0001793600000000 ] - [ -0.0002302200000000, 0.0034302500000000, -0.0001818400000000 ] - [ -0.0002410000000000, -0.0008274000000000, -0.0001787100000000 ] - [ -0.0000494700000000, 0.0027806000000000, 0.0003302200000000 ] - [ -0.0000408000000000, -0.0007026700000000, 0.0003318500000000 ] - [ -0.0000423000000000, 0.0005624600000000, 0.0003301700000000 ] - [ -0.0000412000000000, -0.0004105200000000, 0.0003324300000000 ] - [ -0.0001908900000000, -0.0000203100000000, 0.0006607600000000 ] - [ 0.0002733300000000, -0.0000191200000000, 0.0000033300000000 ] - [ 0.0001285500000000, -0.0001135900000000, -0.0000921700000000 ] - [ -0.0000480800000000, -0.0001121600000000, 0.0007587900000000 ] - [ 0.0001624400000000, -0.0001367400000000, 0.0004030000000000 ] - [ -0.0000816100000000, -0.0001351500000000, -0.0010680100000000 ] - [ 0.0002834100000000, -0.0025988700000000, -0.0027442400000000 ] - [ -0.0002042200000000, -0.0026209200000000, 0.0020852800000000 ] - [ -0.0000555000000000, 0.0026125700000000, -0.0003355800000000 ] - [ -0.0000401700000000, -0.0008132200000000, -0.0003334500000000 ] - [ -0.0000336900000000, 0.0012816300000000, -0.0003346900000000 ] - [ -0.0000402300000000, -0.0005607100000000, -0.0003308000000000 ] - [ 0.0002433600000000, 0.0007966800000000, -0.0002802900000000 ] - [ -0.0001673200000000, -0.0006564600000000, 0.0002245000000000 ] - [ 0.0032177200000000, 0.0040576500000000, -0.0006229100000000 ] - [ -0.0004970300000000, -0.0013282800000000, 0.0002515300000000 ] - [ -0.0000731200000000, -0.0003053100000000, 0.0001123300000000 ] - [ 0.0000142300000000, 0.0001792200000000, -0.0001548600000000 ] - [ -0.0001849900000000, -0.0004007400000000, -0.0002265900000000 ] - [ 0.0000860700000000, 0.0001940100000000, 0.0002832500000000 ] - [ 0.0013645800000000, 0.0046328300000000, -0.0028678900000000 ] - [ 0.0003668500000000, -0.0046856500000000, -0.0006226800000000 ] - [ 0.0000387800000000, 0.0002130500000000, -0.0001145900000000 ] - [ 0.0000137300000000, -0.0003518900000000, -0.0000832000000000 ] - [ -0.0001907300000000, 0.0014334900000000, -0.0003846900000000 ] - [ 0.0001315800000000, -0.0009252000000000, 0.0001068100000000 ] - [ 0.0005303900000000, 0.0032172000000000, -0.0023885900000000 ] - [ 0.0000882100000000, -0.0014020200000000, 0.0004632300000000 ] - [ -0.0003642100000000, -0.0047021700000000, 0.0005590000000000 ] - [ -0.0013981200000000, 0.0052651600000000, 0.0029656700000000 ] - [ -0.0000163400000000, -0.0003600400000000, 0.0000311300000000 ] - [ -0.0000411500000000, 0.0002114300000000, 0.0000608500000000 ] - [ 0.0002000600000000, 0.0014553600000000, 0.0003433400000000 ] - [ -0.0001286700000000, -0.0009158200000000, -0.0001593000000000 ] - [ -0.0005205700000000, 0.0032410800000000, 0.0023360900000000 ] - [ -0.0000856300000000, -0.0013935200000000, -0.0005156300000000 ] - [ -0.0002421600000000, 0.0007870200000000, 0.0003339200000000 ] - [ 0.0001690300000000, -0.0006647500000000, -0.0001713500000000 ] - [ -0.0032223600000000, 0.0040293800000000, 0.0006714900000000 ] - [ 0.0004997600000000, -0.0013364900000000, -0.0001994600000000 ] - [ -0.0000138200000000, 0.0001792900000000, 0.0002102500000000 ] - [ 0.0000711900000000, -0.0002974900000000, -0.0000595700000000 ] - [ -0.0000845200000000, 0.0001964700000000, -0.0002293000000000 ] - [ 0.0001830900000000, -0.0003916300000000, 0.0002786300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000529500000000, 0.0000170300000000, -0.0002043100000000 ] - [ 0.0000407300000000, 0.0000861000000000, -0.0016220600000000 ] - [ 0.0000092100000000, -0.0000026300000000, 0.0001957100000000 ] - [ -0.0000034900000000, -0.0001460800000000, 0.0011591900000000 ] - [ -0.0000298600000000, -0.0001464300000000, 0.0000600700000000 ] - [ -0.0020481000000000, 0.0025423300000000, 0.0019783200000000 ] - [ -0.0000234100000000, 0.0001535300000000, 0.0000011700000000 ] - [ 0.0018315100000000, -0.0022914200000000, 0.0020494900000000 ] - [ 0.0000407300000000, -0.0000861000000000, -0.0016220600000000 ] - [ 0.0000529500000000, -0.0000170300000000, -0.0002043100000000 ] - [ -0.0000034900000000, 0.0001460800000000, 0.0011591900000000 ] - [ 0.0000092100000000, 0.0000026300000000, 0.0001957100000000 ] - [ -0.0020481000000000, -0.0025423300000000, 0.0019783200000000 ] - [ -0.0000298600000000, 0.0001464300000000, 0.0000600700000000 ] - [ 0.0018315100000000, 0.0022914200000000, 0.0020494900000000 ] - [ -0.0000234100000000, -0.0001535300000000, 0.0000011700000000 ] - [ -0.0049053400000000, 0.0000000000000000, -0.0220719700000000 ] - [ -0.0001714500000000, 0.0000000000000000, -0.0003436900000000 ] - [ -0.0000433200000000, 0.0000000000000000, 0.0025081000000000 ] - [ -0.0001670000000000, 0.0000000000000000, -0.0001110500000000 ] - [ 0.0002951900000000, -0.0008055100000000, -0.0001006900000000 ] - [ 0.0002951900000000, 0.0008055100000000, -0.0001006900000000 ] - [ 0.0001092000000000, 0.0009658800000000, -0.0000977300000000 ] - [ 0.0001092000000000, -0.0009658800000000, -0.0000977300000000 ] - [ 0.0001671500000000, -0.0000023200000000, 0.0005533100000000 ] - [ 0.0001671500000000, 0.0000023200000000, 0.0005533100000000 ] - [ 0.0000453600000000, 0.0001667500000000, -0.0002876800000000 ] - [ 0.0000453600000000, -0.0001667500000000, -0.0002876800000000 ] - [ 0.0004520700000000, 0.0000000000000000, 0.0003176200000000 ] - [ -0.0001339800000000, 0.0000000000000000, 0.0002264600000000 ] - [ -0.0008357600000000, 0.0000000000000000, 0.0004428400000000 ] - [ -0.0001829900000000, 0.0000000000000000, 0.0001956000000000 ] - [ 0.0001574200000000, 0.0000000000000000, 0.0026308400000000 ] - [ 0.0003171100000000, 0.0000000000000000, 0.0001063700000000 ] - [ 0.0019670700000000, 0.0000000000000000, -0.0107674600000000 ] - [ 0.0003650300000000, 0.0000000000000000, -0.0005834800000000 ] - [ -0.0004528500000000, -0.0007177800000000, 0.0000916700000000 ] - [ -0.0004528500000000, 0.0007177800000000, 0.0000916700000000 ] - [ -0.0003694100000000, 0.0009320500000000, -0.0004077800000000 ] - [ -0.0003694100000000, -0.0009320500000000, -0.0004077800000000 ] - [ 0.0005238800000000, -0.0015171900000000, -0.0041124900000000 ] - [ 0.0005238800000000, 0.0015171900000000, -0.0041124900000000 ] - [ -0.0005548500000000, 0.0007647700000000, 0.0021760800000000 ] - [ -0.0005548500000000, -0.0007647700000000, 0.0021760800000000 ] - [ 0.0150602600000000, 0.0000000000000000, 0.0096328700000000 ] - [ 0.0003587600000000, 0.0000000000000000, 0.0001865000000000 ] - [ -0.0141314200000000, 0.0000000000000000, 0.0100984000000000 ] - [ 0.0004548600000000, 0.0000000000000000, 0.0003384900000000 ] - [ -0.0002796700000000, 0.0000000000000000, -0.0006764800000000 ] - [ -0.0002249100000000, 0.0000000000000000, 0.0000594200000000 ] - [ -0.0006524700000000, 0.0000000000000000, 0.0021768100000000 ] - [ -0.0002354900000000, 0.0000000000000000, 0.0003014400000000 ] - [ 0.0003617300000000, 0.0002706100000000, 0.0000970400000000 ] - [ 0.0003617300000000, -0.0002706100000000, 0.0000970400000000 ] - [ 0.0002040400000000, -0.0003133700000000, 0.0001693700000000 ] - [ 0.0002040400000000, 0.0003133700000000, 0.0001693700000000 ] - [ -0.0003440900000000, 0.0004306500000000, 0.0008460100000000 ] - [ -0.0003440900000000, -0.0004306500000000, 0.0008460100000000 ] - [ 0.0002634800000000, -0.0001282500000000, -0.0007845300000000 ] - [ 0.0002634800000000, 0.0001282500000000, -0.0007845300000000 ] - [ -0.0044092900000000, 0.0000000000000000, -0.0042585000000000 ] - [ -0.0002294100000000, 0.0000000000000000, -0.0002061200000000 ] - [ 0.0041147400000000, 0.0000000000000000, -0.0004232300000000 ] - [ -0.0002886700000000, 0.0000000000000000, -0.0001815200000000 ] - [ 0.0032398600000000, 0.0000000000000000, 0.0045336500000000 ] - [ -0.0000001700000000, 0.0000000000000000, 0.0005352100000000 ] - [ -0.0007208800000000, 0.0000000000000000, -0.0014598700000000 ] - [ -0.0000465000000000, 0.0000000000000000, 0.0001408000000000 ] - [ 0.0000268800000000, 0.0001599000000000, 0.0000567100000000 ] - [ 0.0000268800000000, -0.0001599000000000, 0.0000567100000000 ] - [ 0.0000597700000000, -0.0002736900000000, 0.0005288400000000 ] - [ 0.0000597700000000, 0.0002736900000000, 0.0005288400000000 ] - [ -0.0000426600000000, 0.0002053800000000, -0.0015452600000000 ] - [ -0.0000426600000000, -0.0002053800000000, -0.0015452600000000 ] - [ 0.0001507500000000, -0.0005137800000000, 0.0020973300000000 ] - [ 0.0001507500000000, 0.0005137800000000, 0.0020973300000000 ] - [ 0.0011355700000000, 0.0000000000000000, 0.0030947400000000 ] - [ -0.0000607500000000, 0.0000000000000000, -0.0002949700000000 ] - [ 0.0026619600000000, 0.0000000000000000, -0.0045133700000000 ] - [ -0.0000567700000000, 0.0000000000000000, -0.0003982300000000 ] - [ 0.0004622900000000, 0.0003051200000000, -0.0010023600000000 ] - [ 0.0000252300000000, 0.0000633000000000, -0.0001039300000000 ] - [ -0.0023020000000000, -0.0004464100000000, 0.0028567500000000 ] - [ 0.0000097900000000, -0.0000659700000000, 0.0001682900000000 ] - [ 0.0000882100000000, 0.0003038100000000, 0.0001059500000000 ] - [ -0.0002893600000000, -0.0005055100000000, 0.0000683800000000 ] - [ -0.0001168300000000, -0.0003937300000000, -0.0000998800000000 ] - [ 0.0003676800000000, 0.0005681900000000, -0.0000810000000000 ] - [ -0.0005408200000000, -0.0012683400000000, 0.0032698600000000 ] - [ -0.0001853900000000, -0.0008459600000000, 0.0005017900000000 ] - [ 0.0001303100000000, -0.0008320100000000, -0.0011831700000000 ] - [ 0.0000771100000000, 0.0001294900000000, -0.0003982200000000 ] - [ -0.0025529500000000, 0.0021199600000000, -0.0019233000000000 ] - [ 0.0000058900000000, -0.0000519900000000, -0.0000659900000000 ] - [ 0.0033252000000000, -0.0015718300000000, -0.0006305800000000 ] - [ -0.0000317100000000, 0.0000666400000000, 0.0000015100000000 ] - [ -0.0001853900000000, 0.0008459600000000, 0.0005017900000000 ] - [ -0.0005408200000000, 0.0012683400000000, 0.0032698600000000 ] - [ 0.0000771100000000, -0.0001294900000000, -0.0003982200000000 ] - [ 0.0001303100000000, 0.0008320100000000, -0.0011831700000000 ] - [ -0.0025529500000000, -0.0021199600000000, -0.0019233000000000 ] - [ 0.0000058900000000, 0.0000519900000000, -0.0000659900000000 ] - [ 0.0033252000000000, 0.0015718300000000, -0.0006305800000000 ] - [ -0.0000317100000000, -0.0000666400000000, 0.0000015100000000 ] - [ 0.0004622900000000, -0.0003051200000000, -0.0010023600000000 ] - [ 0.0000252300000000, -0.0000633000000000, -0.0001039300000000 ] - [ -0.0023020000000000, 0.0004464100000000, 0.0028567500000000 ] - [ 0.0000097900000000, 0.0000659700000000, 0.0001682900000000 ] - [ -0.0002893600000000, 0.0005055100000000, 0.0000683800000000 ] - [ 0.0000882100000000, -0.0003038100000000, 0.0001059500000000 ] - [ 0.0003676800000000, -0.0005681900000000, -0.0000810000000000 ] - [ -0.0001168300000000, 0.0003937300000000, -0.0000998800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000536100000000, -0.0000163000000000, 0.0002041200000000 ] - [ -0.0000460600000000, -0.0000881100000000, 0.0016244200000000 ] - [ -0.0000085500000000, 0.0000017300000000, -0.0001964300000000 ] - [ 0.0000059000000000, 0.0001483700000000, -0.0011593700000000 ] - [ 0.0000308600000000, 0.0001463200000000, -0.0000629900000000 ] - [ 0.0020293700000000, -0.0025174900000000, -0.0019716400000000 ] - [ 0.0000238900000000, -0.0001536900000000, 0.0000002900000000 ] - [ -0.0018474800000000, 0.0023119600000000, -0.0020603900000000 ] - [ -0.0000460600000000, 0.0000881100000000, 0.0016244200000000 ] - [ -0.0000536100000000, 0.0000163000000000, 0.0002041200000000 ] - [ 0.0000059000000000, -0.0001483700000000, -0.0011593700000000 ] - [ -0.0000085500000000, -0.0000017300000000, -0.0001964300000000 ] - [ 0.0020293700000000, 0.0025174900000000, -0.0019716400000000 ] - [ 0.0000308600000000, -0.0001463200000000, -0.0000629900000000 ] - [ -0.0018474800000000, -0.0023119600000000, -0.0020603900000000 ] - [ 0.0000238900000000, 0.0001536900000000, 0.0000002900000000 ] - [ 0.0042550300000000, 0.0000000000000000, 0.0219272000000000 ] - [ -0.0001567800000000, 0.0000000000000000, -0.0000787700000000 ] - [ -0.0002853800000000, 0.0000000000000000, -0.0029311600000000 ] - [ -0.0001612700000000, 0.0000000000000000, -0.0003124800000000 ] - [ 0.0000318200000000, 0.0008027700000000, -0.0003271500000000 ] - [ 0.0000318200000000, -0.0008027700000000, -0.0003271500000000 ] - [ 0.0002174900000000, -0.0009701600000000, -0.0003244200000000 ] - [ 0.0002174900000000, 0.0009701600000000, -0.0003244200000000 ] - [ 0.0001600100000000, 0.0000005200000000, -0.0001293800000000 ] - [ 0.0001600100000000, -0.0000005200000000, -0.0001293800000000 ] - [ 0.0002863700000000, -0.0001637800000000, 0.0007126500000000 ] - [ 0.0002863700000000, 0.0001637800000000, 0.0007126500000000 ] - [ -0.0007770200000000, 0.0000000000000000, 0.0001021400000000 ] - [ -0.0001923500000000, 0.0000000000000000, 0.0001963700000000 ] - [ 0.0005134600000000, 0.0000000000000000, -0.0000153400000000 ] - [ -0.0001430100000000, 0.0000000000000000, 0.0002269800000000 ] - [ 0.0005734000000000, 0.0000000000000000, -0.0030837700000000 ] - [ 0.0004170300000000, 0.0000000000000000, -0.0005568000000000 ] - [ -0.0011685700000000, 0.0000000000000000, 0.0103086500000000 ] - [ 0.0003708900000000, 0.0000000000000000, 0.0001335100000000 ] - [ -0.0002800600000000, 0.0007161500000000, -0.0005480700000000 ] - [ -0.0002800600000000, -0.0007161500000000, -0.0005480700000000 ] - [ -0.0003623900000000, -0.0009370000000000, -0.0000341300000000 ] - [ -0.0003623900000000, 0.0009370000000000, -0.0000341300000000 ] - [ -0.0012715500000000, 0.0015638800000000, 0.0046016400000000 ] - [ -0.0012715500000000, -0.0015638800000000, 0.0046016400000000 ] - [ -0.0001766300000000, -0.0007763000000000, -0.0017295700000000 ] - [ -0.0001766300000000, 0.0007763000000000, -0.0017295700000000 ] - [ -0.0141347300000000, 0.0000000000000000, -0.0091584900000000 ] - [ 0.0003730400000000, 0.0000000000000000, 0.0002563100000000 ] - [ 0.0149597100000000, 0.0000000000000000, -0.0097523600000000 ] - [ 0.0002787300000000, 0.0000000000000000, 0.0001142900000000 ] - [ -0.0001930000000000, 0.0000000000000000, 0.0010367200000000 ] - [ -0.0002522000000000, 0.0000000000000000, 0.0002996000000000 ] - [ 0.0001644200000000, 0.0000000000000000, -0.0018155800000000 ] - [ -0.0002471000000000, 0.0000000000000000, 0.0000559600000000 ] - [ 0.0001181700000000, -0.0002692400000000, 0.0002654000000000 ] - [ 0.0001181700000000, 0.0002692400000000, 0.0002654000000000 ] - [ 0.0002738100000000, 0.0003157400000000, 0.0001852000000000 ] - [ 0.0002738100000000, -0.0003157400000000, 0.0001852000000000 ] - [ 0.0008372400000000, -0.0004368800000000, -0.0012102800000000 ] - [ 0.0008372400000000, 0.0004368800000000, -0.0012102800000000 ] - [ 0.0002167700000000, 0.0001314900000000, 0.0004266600000000 ] - [ 0.0002167700000000, -0.0001314900000000, 0.0004266600000000 ] - [ 0.0039088000000000, 0.0000000000000000, 0.0039884900000000 ] - [ -0.0002505200000000, 0.0000000000000000, -0.0001501500000000 ] - [ -0.0045545300000000, 0.0000000000000000, -0.0002732000000000 ] - [ -0.0001938600000000, 0.0000000000000000, -0.0001801600000000 ] - [ -0.0033286900000000, 0.0000000000000000, -0.0038435600000000 ] - [ -0.0000810500000000, 0.0000000000000000, 0.0001335000000000 ] - [ 0.0006424300000000, 0.0000000000000000, 0.0021260000000000 ] - [ -0.0000346900000000, 0.0000000000000000, 0.0005249900000000 ] - [ 0.0000528600000000, -0.0001581200000000, 0.0006147200000000 ] - [ 0.0000528600000000, 0.0001581200000000, 0.0006147200000000 ] - [ 0.0000206000000000, 0.0002748600000000, 0.0001340500000000 ] - [ 0.0000206000000000, -0.0002748600000000, 0.0001340500000000 ] - [ 0.0001228600000000, -0.0002008400000000, 0.0008809300000000 ] - [ 0.0001228600000000, 0.0002008400000000, 0.0008809300000000 ] - [ -0.0000717200000000, 0.0005154300000000, -0.0027831300000000 ] - [ -0.0000717200000000, -0.0005154300000000, -0.0027831300000000 ] - [ -0.0011105700000000, 0.0000000000000000, -0.0036613800000000 ] - [ -0.0000169500000000, 0.0000000000000000, -0.0003701500000000 ] - [ -0.0027411100000000, 0.0000000000000000, 0.0038498100000000 ] - [ -0.0000210600000000, 0.0000000000000000, -0.0002724700000000 ] - [ -0.0004572500000000, -0.0002971700000000, 0.0010534600000000 ] - [ -0.0000224600000000, -0.0000533100000000, 0.0001553000000000 ] - [ 0.0022912700000000, 0.0004559600000000, -0.0028191200000000 ] - [ -0.0000088300000000, 0.0000741500000000, -0.0001183900000000 ] - [ -0.0000892200000000, -0.0003101400000000, -0.0000522000000000 ] - [ 0.0002876300000000, 0.0004979000000000, -0.0000133400000000 ] - [ 0.0001147300000000, 0.0003866600000000, 0.0001486800000000 ] - [ -0.0003708500000000, -0.0005798100000000, 0.0001295300000000 ] - [ 0.0005426700000000, 0.0012453700000000, -0.0033432700000000 ] - [ 0.0001816900000000, 0.0008729800000000, -0.0005551500000000 ] - [ -0.0001347300000000, 0.0008478800000000, 0.0011339700000000 ] - [ -0.0000788000000000, -0.0001267000000000, 0.0003444000000000 ] - [ 0.0025363200000000, -0.0021259500000000, 0.0018814900000000 ] - [ -0.0000005200000000, 0.0000400400000000, 0.0000176800000000 ] - [ -0.0033443800000000, 0.0015773000000000, 0.0005676600000000 ] - [ 0.0000364900000000, -0.0000746700000000, -0.0000561900000000 ] - [ 0.0001816900000000, -0.0008729800000000, -0.0005551500000000 ] - [ 0.0005426700000000, -0.0012453700000000, -0.0033432700000000 ] - [ -0.0000788000000000, 0.0001267000000000, 0.0003444000000000 ] - [ -0.0001347300000000, -0.0008478800000000, 0.0011339700000000 ] - [ 0.0025363200000000, 0.0021259500000000, 0.0018814900000000 ] - [ -0.0000005200000000, -0.0000400400000000, 0.0000176800000000 ] - [ -0.0033443800000000, -0.0015773000000000, 0.0005676600000000 ] - [ 0.0000364900000000, 0.0000746700000000, -0.0000561900000000 ] - [ -0.0004572500000000, 0.0002971700000000, 0.0010534600000000 ] - [ -0.0000224600000000, 0.0000533100000000, 0.0001553000000000 ] - [ 0.0022912700000000, -0.0004559600000000, -0.0028191200000000 ] - [ -0.0000088300000000, -0.0000741500000000, -0.0001183900000000 ] - [ 0.0002876300000000, -0.0004979000000000, -0.0000133400000000 ] - [ -0.0000892200000000, 0.0003101400000000, -0.0000522000000000 ] - [ -0.0003708500000000, 0.0005798100000000, 0.0001295300000000 ] - [ 0.0001147300000000, -0.0003866600000000, 0.0001486800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002451500000000, 0.0002397400000000, -0.0000882300000000 ] - [ -0.0000796600000000, -0.0001879000000000, 0.0000628100000000 ] - [ 0.0003772800000000, 0.0004741500000000, 0.0001401600000000 ] - [ 0.0108974200000000, -0.0110444700000000, -0.0009247300000000 ] - [ -0.0000626800000000, -0.0004417800000000, -0.0003286800000000 ] - [ 0.0030790000000000, 0.0030980100000000, -0.0053392600000000 ] - [ -0.0002316500000000, -0.0002243900000000, 0.0003459800000000 ] - [ 0.0021462200000000, 0.0023965900000000, 0.0041794200000000 ] - [ -0.0000796600000000, 0.0001879000000000, 0.0000628100000000 ] - [ 0.0002451500000000, -0.0002397400000000, -0.0000882300000000 ] - [ 0.0108974200000000, 0.0110444700000000, -0.0009247300000000 ] - [ 0.0003772800000000, -0.0004741500000000, 0.0001401600000000 ] - [ 0.0030790000000000, -0.0030980100000000, -0.0053392600000000 ] - [ -0.0000626800000000, 0.0004417800000000, -0.0003286800000000 ] - [ 0.0021462200000000, -0.0023965900000000, 0.0041794200000000 ] - [ -0.0002316500000000, 0.0002243900000000, 0.0003459800000000 ] - [ 0.0008870500000000, 0.0000000000000000, -0.0004175400000000 ] - [ -0.0001468200000000, 0.0000000000000000, -0.0002589000000000 ] - [ 0.0185374400000000, 0.0000000000000000, 0.0013679900000000 ] - [ -0.0000272500000000, 0.0000000000000000, -0.0002118000000000 ] - [ 0.0010576100000000, 0.0008780200000000, -0.0001257500000000 ] - [ 0.0010576100000000, -0.0008780200000000, -0.0001257500000000 ] - [ 0.0012292400000000, 0.0005774700000000, -0.0002053800000000 ] - [ 0.0012292400000000, -0.0005774700000000, -0.0002053800000000 ] - [ -0.0022698200000000, -0.0039132900000000, 0.0011092700000000 ] - [ -0.0022698200000000, 0.0039132900000000, 0.0011092700000000 ] - [ -0.0003462400000000, -0.0003511000000000, 0.0000224600000000 ] - [ -0.0003462400000000, 0.0003511000000000, 0.0000224600000000 ] - [ -0.0028383100000000, 0.0000000000000000, 0.0147078000000000 ] - [ -0.0002499600000000, 0.0000000000000000, 0.0001207700000000 ] - [ -0.0029966700000000, 0.0000000000000000, -0.0143210500000000 ] - [ -0.0002507300000000, 0.0000000000000000, 0.0002172600000000 ] - [ -0.6982713900000000, 0.0000000000000000, 0.0096768900000000 ] - [ -0.0010287900000000, 0.0000000000000000, 0.0006274600000000 ] - [ -0.0043202900000000, 0.0000000000000000, -0.0006750900000000 ] - [ -0.0002624200000000, 0.0000000000000000, -0.0005163100000000 ] - [ -0.0082471600000000, 0.0023666800000000, 0.0010795400000000 ] - [ -0.0082471600000000, -0.0023666800000000, 0.0010795400000000 ] - [ -0.0082416100000000, 0.0065469500000000, -0.0031754900000000 ] - [ -0.0082416100000000, -0.0065469500000000, -0.0031754900000000 ] - [ 0.0012716100000000, -0.0003509900000000, 0.0002296200000000 ] - [ 0.0012716100000000, 0.0003509900000000, 0.0002296200000000 ] - [ 0.0065115100000000, -0.0057827800000000, -0.0015988200000000 ] - [ 0.0065115100000000, 0.0057827800000000, -0.0015988200000000 ] - [ 0.0149856700000000, 0.0000000000000000, 0.0061158100000000 ] - [ 0.0010540600000000, 0.0000000000000000, 0.0000225200000000 ] - [ 0.0088728500000000, 0.0000000000000000, -0.0081081900000000 ] - [ 0.0011900700000000, 0.0000000000000000, 0.0006846200000000 ] - [ 0.3273412400000000, 0.0000000000000000, 0.0159897000000000 ] - [ 0.0005203500000000, 0.0000000000000000, -0.0000009100000000 ] - [ 0.0028395500000000, 0.0000000000000000, 0.0004161100000000 ] - [ 0.0001106400000000, 0.0000000000000000, 0.0002701800000000 ] - [ 0.0042298500000000, 0.0015376600000000, 0.0014425100000000 ] - [ 0.0042298500000000, -0.0015376600000000, 0.0014425100000000 ] - [ 0.0046387600000000, 0.0000165100000000, -0.0004194200000000 ] - [ 0.0046387600000000, -0.0000165100000000, -0.0004194200000000 ] - [ -0.0008330700000000, -0.0001365300000000, -0.0002201600000000 ] - [ -0.0008330700000000, 0.0001365300000000, -0.0002201600000000 ] - [ -0.0044632400000000, 0.0000642900000000, 0.0000466700000000 ] - [ -0.0044632400000000, -0.0000642900000000, 0.0000466700000000 ] - [ -0.0099626500000000, 0.0000000000000000, 0.0013023100000000 ] - [ -0.0006799900000000, 0.0000000000000000, -0.0000339700000000 ] - [ -0.0064231700000000, 0.0000000000000000, 0.0005412600000000 ] - [ -0.0006911800000000, 0.0000000000000000, -0.0003674600000000 ] - [ 0.0021511400000000, 0.0000000000000000, 0.0023810600000000 ] - [ 0.0001844000000000, 0.0000000000000000, 0.0005840500000000 ] - [ 0.1042122800000000, 0.0000000000000000, 0.0684919500000000 ] - [ 0.0003113800000000, 0.0000000000000000, -0.0000292600000000 ] - [ 0.0031978500000000, -0.0019622400000000, -0.0015322700000000 ] - [ 0.0031978500000000, 0.0019622400000000, -0.0015322700000000 ] - [ 0.0011894000000000, -0.0015373900000000, 0.0024645700000000 ] - [ 0.0011894000000000, 0.0015373900000000, 0.0024645700000000 ] - [ -0.0017674200000000, 0.0012473500000000, 0.0000641900000000 ] - [ -0.0017674200000000, -0.0012473500000000, 0.0000641900000000 ] - [ -0.0004334800000000, 0.0001805200000000, -0.0006141000000000 ] - [ -0.0004334800000000, -0.0001805200000000, -0.0006141000000000 ] - [ -0.0024060700000000, 0.0000000000000000, -0.0016228400000000 ] - [ -0.0002491700000000, 0.0000000000000000, -0.0001482100000000 ] - [ -0.0073456500000000, 0.0000000000000000, 0.0053141400000000 ] - [ -0.0003417100000000, 0.0000000000000000, -0.0005292100000000 ] - [ 0.1206497300000000, 0.0877790800000000, -0.0495208500000000 ] - [ 0.0004863500000000, 0.0004385300000000, -0.0001528900000000 ] - [ 0.0007417700000000, -0.0002442300000000, -0.0005802100000000 ] - [ 0.0002158600000000, 0.0000117100000000, 0.0000700000000000 ] - [ 0.0008984900000000, -0.0008617800000000, -0.0004133900000000 ] - [ 0.0019465200000000, 0.0027601500000000, -0.0007610600000000 ] - [ 0.0008200700000000, -0.0023646400000000, 0.0000941900000000 ] - [ 0.0034295500000000, 0.0065903000000000, 0.0051526500000000 ] - [ -0.0007918400000000, 0.0003417800000000, 0.0003649600000000 ] - [ -0.0002840800000000, -0.0000701900000000, 0.0000916600000000 ] - [ -0.0043105900000000, 0.0045184000000000, 0.0006663500000000 ] - [ -0.0008344600000000, -0.0017090700000000, -0.0000681200000000 ] - [ -0.0063210800000000, 0.0008617600000000, -0.0037333100000000 ] - [ -0.0002755300000000, 0.0000389200000000, 0.0000110000000000 ] - [ -0.0014959700000000, -0.0003197200000000, 0.0015182400000000 ] - [ -0.0003226500000000, 0.0001727100000000, -0.0001497500000000 ] - [ -0.0002840800000000, 0.0000701900000000, 0.0000916600000000 ] - [ -0.0007918400000000, -0.0003417800000000, 0.0003649600000000 ] - [ -0.0008344600000000, 0.0017090700000000, -0.0000681200000000 ] - [ -0.0043105900000000, -0.0045184000000000, 0.0006663500000000 ] - [ -0.0063210800000000, -0.0008617600000000, -0.0037333100000000 ] - [ -0.0002755300000000, -0.0000389200000000, 0.0000110000000000 ] - [ -0.0014959700000000, 0.0003197200000000, 0.0015182400000000 ] - [ -0.0003226500000000, -0.0001727100000000, -0.0001497500000000 ] - [ 0.1206497300000000, -0.0877790800000000, -0.0495208500000000 ] - [ 0.0004863500000000, -0.0004385300000000, -0.0001528900000000 ] - [ 0.0007417700000000, 0.0002442300000000, -0.0005802100000000 ] - [ 0.0002158600000000, -0.0000117100000000, 0.0000700000000000 ] - [ 0.0019465200000000, -0.0027601500000000, -0.0007610600000000 ] - [ 0.0008984900000000, 0.0008617800000000, -0.0004133900000000 ] - [ 0.0034295500000000, -0.0065903000000000, 0.0051526500000000 ] - [ 0.0008200700000000, 0.0023646400000000, 0.0000941900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002422800000000, -0.0002392400000000, 0.0000900300000000 ] - [ 0.0000878400000000, 0.0001890900000000, -0.0000590200000000 ] - [ -0.0003722000000000, -0.0004748900000000, -0.0001424200000000 ] - [ -0.0109762700000000, 0.0111096400000000, 0.0009161600000000 ] - [ 0.0000570900000000, 0.0004423900000000, 0.0003274700000000 ] - [ -0.0030972900000000, -0.0030781100000000, 0.0052936100000000 ] - [ 0.0002275700000000, 0.0002238800000000, -0.0003441100000000 ] - [ -0.0021644900000000, -0.0023753900000000, -0.0041554900000000 ] - [ 0.0000878400000000, -0.0001890900000000, -0.0000590200000000 ] - [ -0.0002422800000000, 0.0002392400000000, 0.0000900300000000 ] - [ -0.0109762700000000, -0.0111096400000000, 0.0009161600000000 ] - [ -0.0003722000000000, 0.0004748900000000, -0.0001424200000000 ] - [ -0.0030972900000000, 0.0030781100000000, 0.0052936100000000 ] - [ 0.0000570900000000, -0.0004423900000000, 0.0003274700000000 ] - [ -0.0021644900000000, 0.0023753900000000, -0.0041554900000000 ] - [ 0.0002275700000000, -0.0002238800000000, -0.0003441100000000 ] - [ -0.0012238600000000, 0.0000000000000000, -0.0000030500000000 ] - [ -0.0001836500000000, 0.0000000000000000, -0.0001606800000000 ] - [ -0.0186140100000000, 0.0000000000000000, -0.0017695900000000 ] - [ -0.0003034700000000, 0.0000000000000000, -0.0002091700000000 ] - [ -0.0007239900000000, -0.0008805500000000, -0.0003004300000000 ] - [ -0.0007239900000000, 0.0008805500000000, -0.0003004300000000 ] - [ -0.0008988600000000, -0.0005815100000000, -0.0002136300000000 ] - [ -0.0008988600000000, 0.0005815100000000, -0.0002136300000000 ] - [ 0.0025802900000000, 0.0039068900000000, -0.0006845500000000 ] - [ 0.0025802900000000, -0.0039068900000000, -0.0006845500000000 ] - [ 0.0006725600000000, 0.0003539700000000, 0.0004022800000000 ] - [ 0.0006725600000000, -0.0003539700000000, 0.0004022800000000 ] - [ 0.0025298200000000, 0.0000000000000000, -0.0143808500000000 ] - [ -0.0000760700000000, 0.0000000000000000, 0.0003002200000000 ] - [ 0.0026492800000000, 0.0000000000000000, 0.0148758400000000 ] - [ -0.0000747600000000, 0.0000000000000000, 0.0002050600000000 ] - [ 0.7261123500000000, 0.0000000000000000, -0.0060582300000000 ] - [ 0.0017648200000000, 0.0000000000000000, -0.0010807600000000 ] - [ 0.0050677600000000, 0.0000000000000000, 0.0002389400000000 ] - [ 0.0009977300000000, 0.0000000000000000, 0.0000708500000000 ] - [ 0.0075342200000000, -0.0023376400000000, -0.0015217000000000 ] - [ 0.0075342200000000, 0.0023376400000000, -0.0015217000000000 ] - [ 0.0075395300000000, -0.0065672500000000, 0.0027376600000000 ] - [ 0.0075395300000000, 0.0065672500000000, 0.0027376600000000 ] - [ -0.0020068800000000, 0.0003463600000000, 0.0002238500000000 ] - [ -0.0020068800000000, -0.0003463600000000, 0.0002238500000000 ] - [ -0.0072279900000000, 0.0057234100000000, 0.0020197400000000 ] - [ -0.0072279900000000, -0.0057234100000000, 0.0020197400000000 ] - [ -0.0141878000000000, 0.0000000000000000, -0.0056816900000000 ] - [ -0.0003182500000000, 0.0000000000000000, 0.0004205500000000 ] - [ -0.0081110600000000, 0.0000000000000000, 0.0085947700000000 ] - [ -0.0004526000000000, 0.0000000000000000, -0.0002329300000000 ] - [ -0.3535540400000000, 0.0000000000000000, -0.0178679500000000 ] - [ -0.0010029900000000, 0.0000000000000000, 0.0003606500000000 ] - [ -0.0033336000000000, 0.0000000000000000, -0.0000617600000000 ] - [ -0.0005961700000000, 0.0000000000000000, 0.0000858300000000 ] - [ -0.0037485900000000, -0.0015536600000000, -0.0010961600000000 ] - [ -0.0037485900000000, 0.0015536600000000, -0.0010961600000000 ] - [ -0.0041634200000000, -0.0000203800000000, 0.0007805000000000 ] - [ -0.0041634200000000, 0.0000203800000000, 0.0007805000000000 ] - [ 0.0013201200000000, 0.0001382000000000, -0.0001391600000000 ] - [ 0.0013201200000000, -0.0001382000000000, -0.0001391600000000 ] - [ 0.0049391300000000, -0.0000537800000000, -0.0003996100000000 ] - [ 0.0049391300000000, 0.0000537800000000, -0.0003996100000000 ] - [ 0.0094253900000000, 0.0000000000000000, -0.0016334400000000 ] - [ 0.0001933800000000, 0.0000000000000000, -0.0003225100000000 ] - [ 0.0059157100000000, 0.0000000000000000, -0.0009190300000000 ] - [ 0.0002015000000000, 0.0000000000000000, 0.0000071100000000 ] - [ -0.0022244600000000, 0.0000000000000000, -0.0017341000000000 ] - [ -0.0002642500000000, 0.0000000000000000, 0.0000805700000000 ] - [ -0.1049276200000000, 0.0000000000000000, -0.0672002300000000 ] - [ -0.0003915200000000, 0.0000000000000000, 0.0006969900000000 ] - [ -0.0031368000000000, 0.0019491000000000, 0.0022015800000000 ] - [ -0.0031368000000000, -0.0019491000000000, 0.0022015800000000 ] - [ -0.0011137500000000, 0.0015401700000000, -0.0017993000000000 ] - [ -0.0011137500000000, -0.0015401700000000, -0.0017993000000000 ] - [ 0.0018482200000000, -0.0012343400000000, -0.0007192800000000 ] - [ 0.0018482200000000, 0.0012343400000000, -0.0007192800000000 ] - [ 0.0005141900000000, -0.0001783700000000, -0.0000576600000000 ] - [ 0.0005141900000000, 0.0001783700000000, -0.0000576600000000 ] - [ 0.0023118100000000, 0.0000000000000000, 0.0009719800000000 ] - [ 0.0001690900000000, 0.0000000000000000, -0.0005164300000000 ] - [ 0.0072700000000000, 0.0000000000000000, -0.0060082900000000 ] - [ 0.0002628700000000, 0.0000000000000000, -0.0001382900000000 ] - [ -0.1209824600000000, -0.0856198300000000, 0.0483779100000000 ] - [ -0.0004801100000000, -0.0004291400000000, 0.0002059400000000 ] - [ -0.0007335900000000, 0.0002632000000000, 0.0006303700000000 ] - [ -0.0002109300000000, -0.0000016800000000, -0.0000199200000000 ] - [ -0.0009085600000000, 0.0008430400000000, 0.0004621900000000 ] - [ -0.0019608700000000, -0.0027599100000000, 0.0008067400000000 ] - [ -0.0008286600000000, 0.0023541300000000, -0.0000460100000000 ] - [ -0.0034623600000000, -0.0066367200000000, -0.0051268300000000 ] - [ 0.0007899900000000, -0.0003294200000000, -0.0004155400000000 ] - [ 0.0002798800000000, 0.0000795400000000, -0.0001432900000000 ] - [ 0.0042847100000000, -0.0044554300000000, -0.0007151400000000 ] - [ 0.0008334900000000, 0.0016977100000000, 0.0000145500000000 ] - [ 0.0063149800000000, -0.0008717500000000, 0.0036878100000000 ] - [ 0.0002800300000000, -0.0000530300000000, -0.0000594200000000 ] - [ 0.0014928000000000, 0.0003173500000000, -0.0015805600000000 ] - [ 0.0003280200000000, -0.0001829900000000, 0.0000956400000000 ] - [ 0.0002798800000000, -0.0000795400000000, -0.0001432900000000 ] - [ 0.0007899900000000, 0.0003294200000000, -0.0004155400000000 ] - [ 0.0008334900000000, -0.0016977100000000, 0.0000145500000000 ] - [ 0.0042847100000000, 0.0044554300000000, -0.0007151400000000 ] - [ 0.0063149800000000, 0.0008717500000000, 0.0036878100000000 ] - [ 0.0002800300000000, 0.0000530300000000, -0.0000594200000000 ] - [ 0.0014928000000000, -0.0003173500000000, -0.0015805600000000 ] - [ 0.0003280200000000, 0.0001829900000000, 0.0000956400000000 ] - [ -0.1209824600000000, 0.0856198300000000, 0.0483779100000000 ] - [ -0.0004801100000000, 0.0004291400000000, 0.0002059400000000 ] - [ -0.0007335900000000, -0.0002632000000000, 0.0006303700000000 ] - [ -0.0002109300000000, 0.0000016800000000, -0.0000199200000000 ] - [ -0.0019608700000000, 0.0027599100000000, 0.0008067400000000 ] - [ -0.0009085600000000, -0.0008430400000000, 0.0004621900000000 ] - [ -0.0034623600000000, 0.0066367200000000, -0.0051268300000000 ] - [ -0.0008286600000000, -0.0023541300000000, -0.0000460100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004868500000000, 0.0013352300000000, 0.0003714100000000 ] - [ -0.0005683100000000, -0.0013608000000000, -0.0004414300000000 ] - [ 0.0004006600000000, 0.0021736500000000, -0.0001838700000000 ] - [ -0.0044223600000000, -0.0017550400000000, 0.0002690900000000 ] - [ -0.0004161000000000, 0.0024730700000000, 0.0005640900000000 ] - [ 0.0057596300000000, 0.0000196900000000, -0.0091463200000000 ] - [ -0.0000933300000000, 0.0017296800000000, -0.0007754400000000 ] - [ 0.0011175200000000, -0.0017372500000000, 0.0045657400000000 ] - [ 0.0005657400000000, -0.0013521400000000, 0.0004451200000000 ] - [ -0.0004901000000000, 0.0013334400000000, -0.0003699400000000 ] - [ 0.0043724400000000, -0.0017531400000000, -0.0002714800000000 ] - [ -0.0004066700000000, 0.0021751500000000, 0.0001833100000000 ] - [ -0.0057235100000000, 0.0000321400000000, 0.0091028000000000 ] - [ 0.0004197000000000, 0.0024705000000000, -0.0005672100000000 ] - [ -0.0010904200000000, -0.0017328100000000, -0.0045360600000000 ] - [ 0.0000981400000000, 0.0017301000000000, 0.0007784400000000 ] - [ -0.0001678100000000, -0.0015428600000000, -0.0002033300000000 ] - [ -0.0001660500000000, 0.0012638700000000, -0.0002071300000000 ] - [ -0.0001726500000000, -0.0115561300000000, -0.0002139300000000 ] - [ -0.0001644100000000, 0.0024957300000000, -0.0002084700000000 ] - [ 0.0003910500000000, 0.0001458300000000, 0.0005103800000000 ] - [ -0.0000629200000000, 0.0001369300000000, -0.0009225300000000 ] - [ 0.0001973600000000, 0.0002342700000000, -0.0011413900000000 ] - [ 0.0001292700000000, 0.0002307000000000, 0.0007324800000000 ] - [ -0.0002740400000000, 0.0136641300000000, -0.0013364100000000 ] - [ 0.0006310100000000, 0.0138002900000000, 0.0017428000000000 ] - [ -0.0002988400000000, 0.0001529000000000, 0.0009789300000000 ] - [ 0.0006376500000000, 0.0001448100000000, -0.0005660900000000 ] - [ -0.0001541800000000, -0.0088671700000000, 0.0002171400000000 ] - [ -0.0001656200000000, 0.0025500800000000, 0.0002073700000000 ] - [ -0.0001605800000000, -0.0041949800000000, 0.0001916600000000 ] - [ -0.0001658600000000, 0.0018935900000000, 0.0002089500000000 ] - [ -0.0078262200000000, -0.7402652700000000, 0.0098991200000000 ] - [ 0.0003628800000000, 0.0089301100000000, -0.0002248500000000 ] - [ 0.0003670200000000, -0.0041376600000000, -0.0002094900000000 ] - [ 0.0003642600000000, 0.0049138200000000, -0.0002264400000000 ] - [ 0.0061969700000000, 0.0051666400000000, 0.0084693100000000 ] - [ -0.0069154200000000, 0.0051362700000000, -0.0089969500000000 ] - [ 0.0019814300000000, 0.0051332600000000, -0.0042316500000000 ] - [ -0.0027196000000000, 0.0051697900000000, 0.0038170200000000 ] - [ -0.0007158600000000, 0.0010245800000000, 0.0003028300000000 ] - [ -0.0000162100000000, 0.0010013800000000, 0.0001628500000000 ] - [ -0.0061133600000000, 0.0093869800000000, 0.0003202500000000 ] - [ 0.0053950100000000, 0.0093947000000000, 0.0001066500000000 ] - [ 0.0003362000000000, -0.0062868400000000, 0.0002284700000000 ] - [ 0.0003627300000000, 0.0059857700000000, 0.0002245300000000 ] - [ 0.0003569500000000, -0.0053996400000000, 0.0002201500000000 ] - [ 0.0003609400000000, 0.0044260800000000, 0.0002294800000000 ] - [ 0.0006032500000000, 0.0852530400000000, 0.0001870600000000 ] - [ -0.0002281700000000, -0.0023780900000000, 0.0001800900000000 ] - [ -0.0002340500000000, 0.0015907800000000, 0.0001747700000000 ] - [ -0.0002272600000000, -0.0015835300000000, 0.0001800200000000 ] - [ -0.0024029500000000, -0.0034968000000000, -0.0033088600000000 ] - [ 0.0028512500000000, -0.0034861900000000, 0.0036881600000000 ] - [ -0.0012140400000000, -0.0015568900000000, 0.0028221500000000 ] - [ 0.0016799000000000, -0.0015653800000000, -0.0024817500000000 ] - [ 0.0002803500000000, -0.0002008600000000, -0.0002858400000000 ] - [ 0.0001811700000000, -0.0001947200000000, -0.0000768500000000 ] - [ 0.0034885100000000, -0.0014730000000000, -0.0002501500000000 ] - [ -0.0030305800000000, -0.0014723200000000, -0.0001065400000000 ] - [ -0.0002032700000000, 0.0044685500000000, -0.0001917300000000 ] - [ -0.0002282600000000, -0.0018092100000000, -0.0001790800000000 ] - [ -0.0002225400000000, 0.0019437700000000, -0.0001764000000000 ] - [ -0.0002271700000000, -0.0014645100000000, -0.0001813900000000 ] - [ -0.0000439100000000, 0.0040251600000000, 0.0003113100000000 ] - [ -0.0000430700000000, -0.0017586400000000, 0.0003289700000000 ] - [ -0.0002208300000000, 0.0863814000000000, -0.0004986300000000 ] - [ -0.0000423900000000, -0.0022356700000000, 0.0003284200000000 ] - [ -0.0031066700000000, -0.0032395200000000, -0.0035068400000000 ] - [ 0.0032002900000000, -0.0032495000000000, 0.0042150000000000 ] - [ -0.0007444700000000, -0.0007218600000000, 0.0023290700000000 ] - [ 0.0008298700000000, -0.0007241600000000, -0.0016888100000000 ] - [ 0.0027513500000000, -0.0027418800000000, -0.0001470100000000 ] - [ -0.0026682400000000, -0.0027317000000000, -0.0004983300000000 ] - [ 0.0001711600000000, -0.0002535600000000, -0.0000542700000000 ] - [ -0.0000907100000000, -0.0002476300000000, -0.0006146800000000 ] - [ -0.0000307100000000, 0.0015072200000000, -0.0003382500000000 ] - [ -0.0000398400000000, -0.0015229400000000, -0.0003286800000000 ] - [ -0.0000413900000000, 0.0019446900000000, -0.0003253500000000 ] - [ -0.0000394200000000, -0.0015986200000000, -0.0003321800000000 ] - [ 0.0895406000000000, 0.2923697700000000, -0.1118203000000000 ] - [ -0.0008651800000000, -0.0051467200000000, 0.0010991200000000 ] - [ 0.0004734000000000, 0.0028514500000000, -0.0008079600000000 ] - [ -0.0004072500000000, -0.0025557200000000, 0.0006835400000000 ] - [ -0.0020231100000000, -0.0035890700000000, -0.0026322000000000 ] - [ 0.0022925000000000, 0.0005466300000000, 0.0027305500000000 ] - [ -0.0007704000000000, -0.0023400900000000, 0.0001995000000000 ] - [ 0.0015089100000000, -0.0016858900000000, -0.0031558000000000 ] - [ 0.0006643200000000, 0.0000179400000000, -0.0009760000000000 ] - [ -0.0001375800000000, -0.0009124400000000, 0.0001390100000000 ] - [ 0.0064274400000000, -0.0051624900000000, 0.0015331100000000 ] - [ -0.0000112700000000, -0.0039435300000000, -0.0010496600000000 ] - [ -0.0008589700000000, 0.0037106300000000, -0.0011133600000000 ] - [ 0.0007130900000000, -0.0032179800000000, 0.0008536200000000 ] - [ -0.0007045800000000, 0.0026041400000000, -0.0004642800000000 ] - [ 0.0005603200000000, -0.0022346900000000, 0.0004069500000000 ] - [ 0.0001437500000000, -0.0009102700000000, -0.0001966700000000 ] - [ -0.0006518300000000, 0.0000434200000000, 0.0009088500000000 ] - [ 0.0000121700000000, -0.0039393900000000, 0.0009949100000000 ] - [ -0.0064484000000000, -0.0051551100000000, -0.0015840100000000 ] - [ 0.0008647900000000, 0.0037158000000000, 0.0010592400000000 ] - [ -0.0007174600000000, -0.0032264100000000, -0.0009093400000000 ] - [ 0.0007020900000000, 0.0025997800000000, 0.0004058800000000 ] - [ -0.0005659100000000, -0.0022450900000000, -0.0004682600000000 ] - [ -0.0820837900000000, 0.2784597600000000, 0.1026482900000000 ] - [ 0.0008547200000000, -0.0051402900000000, -0.0010390000000000 ] - [ -0.0004815700000000, 0.0028448500000000, 0.0008508600000000 ] - [ 0.0003961800000000, -0.0025462700000000, -0.0006265300000000 ] - [ -0.0022816700000000, 0.0005074300000000, -0.0026585700000000 ] - [ 0.0020311000000000, -0.0035978000000000, 0.0027057300000000 ] - [ -0.0014881000000000, -0.0016852200000000, 0.0031833500000000 ] - [ 0.0007835400000000, -0.0023580100000000, -0.0001439300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000246500000000, -0.0002076400000000, 0.0008831000000000 ] - [ -0.0002344500000000, 0.0002274000000000, 0.0020436400000000 ] - [ 0.0000586800000000, 0.0001579800000000, -0.0010307300000000 ] - [ 0.0008742500000000, -0.0001587400000000, -0.0026441300000000 ] - [ -0.0003959500000000, 0.0006588000000000, 0.0003843800000000 ] - [ -0.0043852500000000, -0.0044351200000000, 0.0069784600000000 ] - [ 0.0004191500000000, -0.0006632700000000, -0.0002560200000000 ] - [ 0.0070266700000000, 0.0094798400000000, 0.0059276400000000 ] - [ -0.0002344500000000, -0.0002274000000000, 0.0020436400000000 ] - [ -0.0000246500000000, 0.0002076400000000, 0.0008831000000000 ] - [ 0.0008742500000000, 0.0001587400000000, -0.0026441300000000 ] - [ 0.0000586800000000, -0.0001579800000000, -0.0010307300000000 ] - [ -0.0043852500000000, 0.0044351200000000, 0.0069784600000000 ] - [ -0.0003959500000000, -0.0006588000000000, 0.0003843800000000 ] - [ 0.0070266700000000, -0.0094798400000000, 0.0059276400000000 ] - [ 0.0004191500000000, 0.0006632700000000, -0.0002560200000000 ] - [ 0.0002943500000000, 0.0000000000000000, 0.0026462000000000 ] - [ -0.0001202500000000, 0.0000000000000000, 0.0001244900000000 ] - [ 0.0009269400000000, 0.0000000000000000, -0.0107491900000000 ] - [ -0.0002977800000000, 0.0000000000000000, -0.0005665900000000 ] - [ 0.0005417200000000, 0.0003844800000000, 0.0001182400000000 ] - [ 0.0005417200000000, -0.0003844800000000, 0.0001182400000000 ] - [ -0.0004992600000000, -0.0007764100000000, -0.0003968800000000 ] - [ -0.0004992600000000, 0.0007764100000000, -0.0003968800000000 ] - [ 0.0005343800000000, 0.0032448200000000, -0.0041443600000000 ] - [ 0.0005343800000000, -0.0032448200000000, -0.0041443600000000 ] - [ 0.0001768800000000, -0.0006332400000000, 0.0021606700000000 ] - [ 0.0001768800000000, 0.0006332400000000, 0.0021606700000000 ] - [ 0.0092253300000000, 0.0000000000000000, 0.0100725300000000 ] - [ -0.0001728200000000, 0.0000000000000000, 0.0003197700000000 ] - [ -0.0152835300000000, 0.0000000000000000, 0.0096757200000000 ] - [ -0.0000929900000000, 0.0000000000000000, 0.0001724300000000 ] - [ 0.0019689800000000, 0.0000000000000000, -0.7364984400000000 ] - [ 0.0012245200000000, 0.0000000000000000, -0.0028461600000000 ] - [ -0.0001045400000000, 0.0000000000000000, 0.0198180200000000 ] - [ 0.0000744900000000, 0.0000000000000000, 0.0017756800000000 ] - [ 0.0025833400000000, 0.0040074000000000, 0.0033048300000000 ] - [ 0.0025833400000000, -0.0040074000000000, 0.0033048300000000 ] - [ -0.0016542500000000, -0.0087508600000000, 0.0032903300000000 ] - [ -0.0016542500000000, 0.0087508600000000, 0.0032903300000000 ] - [ -0.0003630100000000, 0.0000610600000000, 0.0035638700000000 ] - [ -0.0003630100000000, -0.0000610600000000, 0.0035638700000000 ] - [ -0.0021877800000000, 0.0001195600000000, -0.0041578800000000 ] - [ -0.0021877800000000, -0.0001195600000000, -0.0041578800000000 ] - [ -0.0055221900000000, 0.0000000000000000, 0.0019774300000000 ] - [ 0.0005644600000000, 0.0000000000000000, 0.0009887300000000 ] - [ 0.0087100100000000, 0.0000000000000000, -0.0035063000000000 ] - [ -0.0000934800000000, 0.0000000000000000, -0.0005262200000000 ] - [ 0.0192362000000000, 0.0000000000000000, 0.0882241200000000 ] - [ -0.0006287400000000, 0.0000000000000000, 0.0009681100000000 ] - [ -0.0003068600000000, 0.0000000000000000, -0.0046846900000000 ] - [ -0.0001656900000000, 0.0000000000000000, -0.0005056200000000 ] - [ -0.0008175600000000, -0.0017680500000000, -0.0015685900000000 ] - [ -0.0008175600000000, 0.0017680500000000, -0.0015685900000000 ] - [ 0.0011560600000000, 0.0035652900000000, -0.0001461600000000 ] - [ 0.0011560600000000, -0.0035652900000000, -0.0001461600000000 ] - [ 0.0001108100000000, 0.0000318800000000, -0.0011736000000000 ] - [ 0.0001108100000000, -0.0000318800000000, -0.0011736000000000 ] - [ 0.0007619000000000, 0.0002772500000000, 0.0009504400000000 ] - [ 0.0007619000000000, -0.0002772500000000, 0.0009504400000000 ] - [ 0.0050324400000000, 0.0000000000000000, -0.0021766500000000 ] - [ -0.0003171600000000, 0.0000000000000000, -0.0004038400000000 ] - [ -0.0086173700000000, 0.0000000000000000, -0.0013086100000000 ] - [ -0.0000226900000000, 0.0000000000000000, 0.0000288300000000 ] - [ -0.0015778800000000, 0.0000000000000000, -0.0126136900000000 ] - [ -0.0000566100000000, 0.0000000000000000, -0.0008725300000000 ] - [ 0.0690715700000000, 0.0000000000000000, 0.3462793800000000 ] - [ -0.0001224100000000, 0.0000000000000000, 0.0017557600000000 ] - [ -0.0017124200000000, -0.0020056600000000, -0.0006774400000000 ] - [ -0.0017124200000000, 0.0020056600000000, -0.0006774400000000 ] - [ 0.0005369100000000, 0.0012318900000000, -0.0018813700000000 ] - [ 0.0005369100000000, -0.0012318900000000, -0.0018813700000000 ] - [ 0.0018455800000000, -0.0007904700000000, 0.0022143500000000 ] - [ 0.0018455800000000, 0.0007904700000000, 0.0022143500000000 ] - [ -0.0006839400000000, 0.0006193700000000, -0.0023480400000000 ] - [ -0.0006839400000000, -0.0006193700000000, -0.0023480400000000 ] - [ 0.0014253300000000, 0.0000000000000000, -0.0029218300000000 ] - [ -0.0000944200000000, 0.0000000000000000, -0.0008329100000000 ] - [ -0.0021818800000000, 0.0000000000000000, 0.0030719300000000 ] - [ 0.0000973100000000, 0.0000000000000000, 0.0001467900000000 ] - [ -0.0483131700000000, -0.1055987800000000, 0.1428719300000000 ] - [ -0.0002153100000000, -0.0007209400000000, 0.0007842300000000 ] - [ 0.0010876400000000, 0.0017667400000000, -0.0081113400000000 ] - [ 0.0000885400000000, 0.0004437500000000, -0.0006781500000000 ] - [ -0.0009703200000000, -0.0018665900000000, -0.0013896300000000 ] - [ -0.0010420800000000, 0.0010993400000000, -0.0016987000000000 ] - [ 0.0008731200000000, 0.0034091900000000, 0.0009754500000000 ] - [ 0.0024013600000000, -0.0064330700000000, -0.0005539300000000 ] - [ 0.0002444800000000, -0.0004336100000000, -0.0017405400000000 ] - [ 0.0003119700000000, -0.0003518800000000, -0.0010162900000000 ] - [ 0.0013373100000000, 0.0010926300000000, 0.0047853200000000 ] - [ -0.0001097900000000, 0.0000629100000000, 0.0010633100000000 ] - [ 0.0010438900000000, -0.0004093700000000, 0.0002578700000000 ] - [ -0.0001639800000000, 0.0002344800000000, -0.0001136000000000 ] - [ -0.0015379800000000, 0.0012179600000000, -0.0003842800000000 ] - [ 0.0002601900000000, -0.0002807600000000, 0.0000372700000000 ] - [ 0.0003119700000000, 0.0003518800000000, -0.0010162900000000 ] - [ 0.0002444800000000, 0.0004336100000000, -0.0017405400000000 ] - [ -0.0001097900000000, -0.0000629100000000, 0.0010633100000000 ] - [ 0.0013373100000000, -0.0010926300000000, 0.0047853200000000 ] - [ 0.0010438900000000, 0.0004093700000000, 0.0002578700000000 ] - [ -0.0001639800000000, -0.0002344800000000, -0.0001136000000000 ] - [ -0.0015379800000000, -0.0012179600000000, -0.0003842800000000 ] - [ 0.0002601900000000, 0.0002807600000000, 0.0000372700000000 ] - [ -0.0483131700000000, 0.1055987800000000, 0.1428719300000000 ] - [ -0.0002153100000000, 0.0007209400000000, 0.0007842300000000 ] - [ 0.0010876400000000, -0.0017667400000000, -0.0081113400000000 ] - [ 0.0000885400000000, -0.0004437500000000, -0.0006781500000000 ] - [ -0.0010420800000000, -0.0010993400000000, -0.0016987000000000 ] - [ -0.0009703200000000, 0.0018665900000000, -0.0013896300000000 ] - [ 0.0024013600000000, 0.0064330700000000, -0.0005539300000000 ] - [ 0.0008731200000000, -0.0034091900000000, 0.0009754500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000236400000000, 0.0002061900000000, -0.0008864900000000 ] - [ 0.0002280400000000, -0.0002231000000000, -0.0020490000000000 ] - [ -0.0000604100000000, -0.0001563800000000, 0.0010326300000000 ] - [ -0.0008722600000000, 0.0001680900000000, 0.0026476100000000 ] - [ 0.0003980800000000, -0.0006588000000000, -0.0003803800000000 ] - [ 0.0044430100000000, 0.0044890300000000, -0.0070023300000000 ] - [ -0.0004184100000000, 0.0006648700000000, 0.0002512400000000 ] - [ -0.0069783100000000, -0.0094418700000000, -0.0059033800000000 ] - [ 0.0002280400000000, 0.0002231000000000, -0.0020490000000000 ] - [ 0.0000236400000000, -0.0002061900000000, -0.0008864900000000 ] - [ -0.0008722600000000, -0.0001680900000000, 0.0026476100000000 ] - [ -0.0000604100000000, 0.0001563800000000, 0.0010326300000000 ] - [ 0.0044430100000000, -0.0044890300000000, -0.0070023300000000 ] - [ 0.0003980800000000, 0.0006588000000000, -0.0003803800000000 ] - [ -0.0069783100000000, 0.0094418700000000, -0.0059033800000000 ] - [ -0.0004184100000000, -0.0006648700000000, 0.0002512400000000 ] - [ -0.0006159100000000, 0.0000000000000000, -0.0030765100000000 ] - [ -0.0002106300000000, 0.0000000000000000, -0.0005453700000000 ] - [ -0.0012728500000000, 0.0000000000000000, 0.0103322600000000 ] - [ -0.0000341000000000, 0.0000000000000000, 0.0001528400000000 ] - [ -0.0002134900000000, -0.0003862100000000, -0.0005273600000000 ] - [ -0.0002134900000000, 0.0003862100000000, -0.0005273600000000 ] - [ 0.0008267700000000, 0.0007779700000000, -0.0000232700000000 ] - [ 0.0008267700000000, -0.0007779700000000, -0.0000232700000000 ] - [ -0.0002001800000000, -0.0032551600000000, 0.0045773400000000 ] - [ -0.0002001800000000, 0.0032551600000000, 0.0045773400000000 ] - [ 0.0001549600000000, 0.0006256000000000, -0.0017498300000000 ] - [ 0.0001549600000000, -0.0006256000000000, -0.0017498300000000 ] - [ -0.0096854300000000, 0.0000000000000000, -0.0097757300000000 ] - [ -0.0001581000000000, 0.0000000000000000, 0.0000968900000000 ] - [ 0.0147896200000000, 0.0000000000000000, -0.0091126700000000 ] - [ -0.0002375000000000, 0.0000000000000000, 0.0002432000000000 ] - [ -0.0136643400000000, 0.0000000000000000, 0.7133416100000000 ] - [ -0.0004834900000000, 0.0000000000000000, 0.0023976900000000 ] - [ 0.0008092100000000, 0.0000000000000000, -0.0203699500000000 ] - [ 0.0006608800000000, 0.0000000000000000, -0.0022293200000000 ] - [ -0.0033304200000000, -0.0040385600000000, -0.0037158000000000 ] - [ -0.0033304200000000, 0.0040385600000000, -0.0037158000000000 ] - [ 0.0009472600000000, 0.0087154500000000, -0.0037330200000000 ] - [ 0.0009472600000000, -0.0087154500000000, -0.0037330200000000 ] - [ -0.0003690600000000, -0.0000762100000000, -0.0031299000000000 ] - [ -0.0003690600000000, 0.0000762100000000, -0.0031299000000000 ] - [ 0.0014319200000000, -0.0000941600000000, 0.0046263600000000 ] - [ 0.0014319200000000, 0.0000941600000000, 0.0046263600000000 ] - [ 0.0062749200000000, 0.0000000000000000, -0.0015166000000000 ] - [ 0.0001663900000000, 0.0000000000000000, -0.0005401200000000 ] - [ -0.0079923200000000, 0.0000000000000000, 0.0039355800000000 ] - [ 0.0008243400000000, 0.0000000000000000, 0.0009708500000000 ] - [ -0.0183231300000000, 0.0000000000000000, -0.0874805700000000 ] - [ 0.0001420700000000, 0.0000000000000000, -0.0006092800000000 ] - [ -0.0001654100000000, 0.0000000000000000, 0.0050519900000000 ] - [ -0.0003211000000000, 0.0000000000000000, 0.0008607700000000 ] - [ 0.0013085900000000, 0.0017850100000000, 0.0019162800000000 ] - [ 0.0013085900000000, -0.0017850100000000, 0.0019162800000000 ] - [ -0.0006814600000000, -0.0035620000000000, 0.0005152000000000 ] - [ -0.0006814600000000, 0.0035620000000000, 0.0005152000000000 ] - [ 0.0003790400000000, -0.0000283500000000, 0.0008182600000000 ] - [ 0.0003790400000000, 0.0000283500000000, 0.0008182600000000 ] - [ -0.0002570300000000, -0.0002836900000000, -0.0013105200000000 ] - [ -0.0002570300000000, 0.0002836900000000, -0.0013105200000000 ] - [ -0.0055484800000000, 0.0000000000000000, 0.0018098500000000 ] - [ -0.0001693000000000, 0.0000000000000000, 0.0000451000000000 ] - [ 0.0081302400000000, 0.0000000000000000, 0.0009660400000000 ] - [ -0.0004681400000000, 0.0000000000000000, -0.0003837900000000 ] - [ 0.0015110400000000, 0.0000000000000000, 0.0133844200000000 ] - [ -0.0000261400000000, 0.0000000000000000, 0.0015397400000000 ] - [ -0.0617554200000000, 0.0000000000000000, -0.3221072500000000 ] - [ 0.0000362600000000, 0.0000000000000000, -0.0010884700000000 ] - [ 0.0017936000000000, 0.0020034300000000, 0.0013184800000000 ] - [ 0.0017936000000000, -0.0020034300000000, 0.0013184800000000 ] - [ -0.0004590000000000, -0.0012250500000000, 0.0025558400000000 ] - [ -0.0004590000000000, 0.0012250500000000, 0.0025558400000000 ] - [ -0.0017581800000000, 0.0007845100000000, -0.0028952000000000 ] - [ -0.0017581800000000, -0.0007845100000000, -0.0028952000000000 ] - [ 0.0007649100000000, -0.0006161000000000, 0.0016856600000000 ] - [ 0.0007649100000000, 0.0006161000000000, 0.0016856600000000 ] - [ -0.0015054500000000, 0.0000000000000000, 0.0022511900000000 ] - [ 0.0000145700000000, 0.0000000000000000, 0.0001616600000000 ] - [ 0.0021061700000000, 0.0000000000000000, -0.0037257100000000 ] - [ -0.0001761000000000, 0.0000000000000000, -0.0008106500000000 ] - [ 0.0501479700000000, 0.1096168500000000, -0.1434781900000000 ] - [ 0.0002171500000000, 0.0007307400000000, -0.0007330300000000 ] - [ -0.0010890900000000, -0.0017670100000000, 0.0081795100000000 ] - [ -0.0000849000000000, -0.0004305700000000, 0.0007290600000000 ] - [ 0.0009706800000000, 0.0018667900000000, 0.0014364200000000 ] - [ 0.0010430700000000, -0.0011326300000000, 0.0017423300000000 ] - [ -0.0008803500000000, -0.0034121900000000, -0.0009226000000000 ] - [ -0.0024015700000000, 0.0063822900000000, 0.0006077700000000 ] - [ -0.0002582100000000, 0.0004576700000000, 0.0016948900000000 ] - [ -0.0003190700000000, 0.0003616100000000, 0.0009663400000000 ] - [ -0.0013129600000000, -0.0010999200000000, -0.0048269200000000 ] - [ 0.0001052400000000, -0.0000394100000000, -0.0011152300000000 ] - [ -0.0010423700000000, 0.0004027700000000, -0.0003186700000000 ] - [ 0.0001716700000000, -0.0002490600000000, 0.0000624600000000 ] - [ 0.0015561600000000, -0.0012385300000000, 0.0003401200000000 ] - [ -0.0002511900000000, 0.0002657600000000, -0.0000875300000000 ] - [ -0.0003190700000000, -0.0003616100000000, 0.0009663400000000 ] - [ -0.0002582100000000, -0.0004576700000000, 0.0016948900000000 ] - [ 0.0001052400000000, 0.0000394100000000, -0.0011152300000000 ] - [ -0.0013129600000000, 0.0010999200000000, -0.0048269200000000 ] - [ -0.0010423700000000, -0.0004027700000000, -0.0003186700000000 ] - [ 0.0001716700000000, 0.0002490600000000, 0.0000624600000000 ] - [ 0.0015561600000000, 0.0012385300000000, 0.0003401200000000 ] - [ -0.0002511900000000, -0.0002657600000000, -0.0000875300000000 ] - [ 0.0501479700000000, -0.1096168500000000, -0.1434781900000000 ] - [ 0.0002171500000000, -0.0007307400000000, -0.0007330300000000 ] - [ -0.0010890900000000, 0.0017670100000000, 0.0081795100000000 ] - [ -0.0000849000000000, 0.0004305700000000, 0.0007290600000000 ] - [ 0.0010430700000000, 0.0011326300000000, 0.0017423300000000 ] - [ 0.0009706800000000, -0.0018667900000000, 0.0014364200000000 ] - [ -0.0024015700000000, -0.0063822900000000, 0.0006077700000000 ] - [ -0.0008803500000000, 0.0034121900000000, -0.0009226000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000942000000000, -0.0001342100000000, 0.0000056200000000 ] - [ 0.0002490600000000, 0.0002259000000000, -0.0001298900000000 ] - [ -0.0001550500000000, -0.0003172700000000, -0.0000203500000000 ] - [ 0.0025291000000000, -0.0009138800000000, 0.0000788200000000 ] - [ 0.0000365100000000, 0.0002672200000000, 0.0002081000000000 ] - [ -0.0017781500000000, -0.0011730800000000, 0.0034640500000000 ] - [ 0.0000767800000000, 0.0001516200000000, -0.0001918300000000 ] - [ -0.0015910500000000, -0.0021774200000000, -0.0022475400000000 ] - [ 0.0002490600000000, -0.0002259000000000, -0.0001298900000000 ] - [ -0.0000942000000000, 0.0001342100000000, 0.0000056200000000 ] - [ 0.0025291000000000, 0.0009138800000000, 0.0000788200000000 ] - [ -0.0001550500000000, 0.0003172700000000, -0.0000203500000000 ] - [ -0.0017781500000000, 0.0011730800000000, 0.0034640500000000 ] - [ 0.0000365100000000, -0.0002672200000000, 0.0002081000000000 ] - [ -0.0015910500000000, 0.0021774200000000, -0.0022475400000000 ] - [ 0.0000767800000000, -0.0001516200000000, -0.0001918300000000 ] - [ -0.0010159600000000, 0.0000000000000000, -0.0002551100000000 ] - [ -0.0001877100000000, 0.0000000000000000, -0.0001980200000000 ] - [ -0.0061117900000000, 0.0000000000000000, -0.0006216900000000 ] - [ -0.0002569900000000, 0.0000000000000000, -0.0002046400000000 ] - [ -0.0003992900000000, -0.0007749000000000, -0.0003320400000000 ] - [ -0.0003992900000000, 0.0007749000000000, -0.0003320400000000 ] - [ -0.0003685400000000, -0.0004465700000000, -0.0001783100000000 ] - [ -0.0003685400000000, 0.0004465700000000, -0.0001783100000000 ] - [ 0.0016145600000000, 0.0029561300000000, -0.0003831800000000 ] - [ 0.0016145600000000, -0.0029561300000000, -0.0003831800000000 ] - [ 0.0004195900000000, 0.0002394800000000, 0.0002351500000000 ] - [ 0.0004195900000000, -0.0002394800000000, 0.0002351500000000 ] - [ 0.0038827800000000, 0.0000000000000000, -0.0041547800000000 ] - [ -0.0000991800000000, 0.0000000000000000, 0.0002594000000000 ] - [ 0.0043369100000000, 0.0000000000000000, 0.0044057300000000 ] - [ -0.0001031000000000, 0.0000000000000000, 0.0001996800000000 ] - [ 0.3531039600000000, 0.0000000000000000, 0.0196631000000000 ] - [ 0.0011334400000000, 0.0000000000000000, -0.0006138200000000 ] - [ 0.0034628800000000, 0.0000000000000000, -0.0002967500000000 ] - [ 0.0007225400000000, 0.0000000000000000, -0.0001447500000000 ] - [ 0.0040513400000000, -0.0014523900000000, -0.0011449100000000 ] - [ 0.0040513400000000, 0.0014523900000000, -0.0011449100000000 ] - [ 0.0036436100000000, -0.0026441100000000, 0.0008456400000000 ] - [ 0.0036436100000000, 0.0026441100000000, 0.0008456400000000 ] - [ -0.0014475700000000, 0.0000544000000000, 0.0000894900000000 ] - [ -0.0014475700000000, -0.0000544000000000, 0.0000894900000000 ] - [ -0.0050790800000000, 0.0032731200000000, 0.0007303100000000 ] - [ -0.0050790800000000, -0.0032731200000000, 0.0007303100000000 ] - [ -0.0093394900000000, 0.0000000000000000, -0.0050593400000000 ] - [ -0.0000705900000000, 0.0000000000000000, 0.0003012000000000 ] - [ -0.0058148300000000, 0.0000000000000000, 0.0085885200000000 ] - [ -0.0000806400000000, 0.0000000000000000, -0.0000037900000000 ] - [ -0.4484747500000000, 0.0000000000000000, -0.0222322100000000 ] - [ -0.0006735700000000, 0.0000000000000000, 0.0002426000000000 ] - [ -0.0022283100000000, 0.0000000000000000, 0.0001102400000000 ] - [ -0.0004392800000000, 0.0000000000000000, 0.0001584600000000 ] - [ -0.0021743700000000, -0.0006811500000000, -0.0003553100000000 ] - [ -0.0021743700000000, 0.0006811500000000, -0.0003553100000000 ] - [ -0.0021755800000000, -0.0001599700000000, 0.0005577400000000 ] - [ -0.0021755800000000, 0.0001599700000000, 0.0005577400000000 ] - [ 0.0009335700000000, 0.0001590700000000, -0.0001005800000000 ] - [ 0.0009335700000000, -0.0001590700000000, -0.0001005800000000 ] - [ 0.0033665800000000, 0.0002296700000000, -0.0002909400000000 ] - [ 0.0033665800000000, -0.0002296700000000, -0.0002909400000000 ] - [ 0.0061025200000000, 0.0000000000000000, -0.0007481700000000 ] - [ 0.0000393200000000, 0.0000000000000000, -0.0002587800000000 ] - [ 0.0052291200000000, 0.0000000000000000, -0.0013232400000000 ] - [ 0.0000046700000000, 0.0000000000000000, -0.0000814800000000 ] - [ -0.0011667400000000, 0.0000000000000000, -0.0006237600000000 ] - [ -0.0001596500000000, 0.0000000000000000, 0.0002405500000000 ] - [ 0.0198443700000000, 0.0000000000000000, 0.0168919900000000 ] - [ -0.0002235900000000, 0.0000000000000000, 0.0004854800000000 ] - [ -0.0017462000000000, 0.0012753700000000, 0.0014326500000000 ] - [ -0.0017462000000000, -0.0012753700000000, 0.0014326500000000 ] - [ -0.0005946600000000, 0.0007205900000000, -0.0005226900000000 ] - [ -0.0005946600000000, -0.0007205900000000, -0.0005226900000000 ] - [ 0.0015556100000000, -0.0009173900000000, -0.0003080200000000 ] - [ 0.0015556100000000, 0.0009173900000000, -0.0003080200000000 ] - [ 0.0004008800000000, -0.0000916300000000, -0.0000776700000000 ] - [ 0.0004008800000000, 0.0000916300000000, -0.0000776700000000 ] - [ 0.0012083200000000, 0.0000000000000000, 0.0012394700000000 ] - [ 0.0000794100000000, 0.0000000000000000, -0.0004150700000000 ] - [ 0.0065285500000000, 0.0000000000000000, -0.0065979200000000 ] - [ 0.0001171600000000, 0.0000000000000000, -0.0002426400000000 ] - [ 0.0291655300000000, 0.0149917800000000, -0.0063805400000000 ] - [ -0.0002632000000000, -0.0002225100000000, 0.0001018300000000 ] - [ -0.0005885600000000, 0.0000891500000000, 0.0006614800000000 ] - [ -0.0001087000000000, -0.0000190000000000, 0.0000328600000000 ] - [ -0.0005172600000000, 0.0004946600000000, 0.0003007300000000 ] - [ -0.0012808500000000, -0.0015561500000000, 0.0004830000000000 ] - [ -0.0004986800000000, 0.0010045900000000, -0.0000686700000000 ] - [ -0.0023618900000000, -0.0031709100000000, -0.0024538000000000 ] - [ 0.0005505400000000, -0.0000875100000000, -0.0001963800000000 ] - [ 0.0001945300000000, -0.0000092100000000, -0.0000895300000000 ] - [ 0.0030458400000000, -0.0025101600000000, 0.0000676600000000 ] - [ 0.0006032600000000, 0.0008461500000000, 0.0000134600000000 ] - [ 0.0048140700000000, -0.0003796600000000, 0.0033103900000000 ] - [ 0.0001758500000000, -0.0000549600000000, -0.0000366200000000 ] - [ 0.0009600000000000, 0.0004430200000000, -0.0015077300000000 ] - [ 0.0001612000000000, -0.0001013600000000, 0.0000423300000000 ] - [ 0.0001945300000000, 0.0000092100000000, -0.0000895300000000 ] - [ 0.0005505400000000, 0.0000875100000000, -0.0001963800000000 ] - [ 0.0006032600000000, -0.0008461500000000, 0.0000134600000000 ] - [ 0.0030458400000000, 0.0025101600000000, 0.0000676600000000 ] - [ 0.0048140700000000, 0.0003796600000000, 0.0033103900000000 ] - [ 0.0001758500000000, 0.0000549600000000, -0.0000366200000000 ] - [ 0.0009600000000000, -0.0004430200000000, -0.0015077300000000 ] - [ 0.0001612000000000, 0.0001013600000000, 0.0000423300000000 ] - [ 0.0291655300000000, -0.0149917800000000, -0.0063805400000000 ] - [ -0.0002632000000000, 0.0002225100000000, 0.0001018300000000 ] - [ -0.0005885600000000, -0.0000891500000000, 0.0006614800000000 ] - [ -0.0001087000000000, 0.0000190000000000, 0.0000328600000000 ] - [ -0.0012808500000000, 0.0015561500000000, 0.0004830000000000 ] - [ -0.0005172600000000, -0.0004946600000000, 0.0003007300000000 ] - [ -0.0023618900000000, 0.0031709100000000, -0.0024538000000000 ] - [ -0.0004986800000000, -0.0010045900000000, -0.0000686700000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000921100000000, 0.0001330800000000, -0.0000053400000000 ] - [ -0.0002528300000000, -0.0002272100000000, 0.0001296600000000 ] - [ 0.0001516800000000, 0.0003158400000000, 0.0000195900000000 ] - [ -0.0028121100000000, 0.0012743300000000, -0.0000467900000000 ] - [ -0.0000342800000000, -0.0002648800000000, -0.0002065100000000 ] - [ 0.0017763200000000, 0.0011691900000000, -0.0034440000000000 ] - [ -0.0000744100000000, -0.0001507200000000, 0.0001904500000000 ] - [ 0.0015885100000000, 0.0021645700000000, 0.0022380800000000 ] - [ -0.0002528300000000, 0.0002272100000000, 0.0001296600000000 ] - [ 0.0000921100000000, -0.0001330800000000, -0.0000053400000000 ] - [ -0.0028121100000000, -0.0012743300000000, -0.0000467900000000 ] - [ 0.0001516800000000, -0.0003158400000000, 0.0000195900000000 ] - [ 0.0017763200000000, -0.0011691900000000, -0.0034440000000000 ] - [ -0.0000342800000000, 0.0002648800000000, -0.0002065100000000 ] - [ 0.0015885100000000, -0.0021645700000000, 0.0022380800000000 ] - [ -0.0000744100000000, 0.0001507200000000, 0.0001904500000000 ] - [ 0.0006863900000000, 0.0000000000000000, -0.0001638800000000 ] - [ -0.0001414900000000, 0.0000000000000000, -0.0002206700000000 ] - [ 0.0057686000000000, 0.0000000000000000, 0.0001980200000000 ] - [ -0.0000726200000000, 0.0000000000000000, -0.0002139400000000 ] - [ 0.0007221900000000, 0.0007759800000000, -0.0000876300000000 ] - [ 0.0007221900000000, -0.0007759800000000, -0.0000876300000000 ] - [ 0.0006905900000000, 0.0004469800000000, -0.0002443700000000 ] - [ 0.0006905900000000, -0.0004469800000000, -0.0002443700000000 ] - [ -0.0012656100000000, -0.0029473800000000, 0.0007964900000000 ] - [ -0.0012656100000000, 0.0029473800000000, 0.0007964900000000 ] - [ -0.0000862900000000, -0.0002384900000000, 0.0001863200000000 ] - [ -0.0000862900000000, 0.0002384900000000, 0.0001863200000000 ] - [ -0.0042314600000000, 0.0000000000000000, 0.0045102800000000 ] - [ -0.0002293300000000, 0.0000000000000000, 0.0001601100000000 ] - [ -0.0046755600000000, 0.0000000000000000, -0.0039127000000000 ] - [ -0.0002250200000000, 0.0000000000000000, 0.0002202400000000 ] - [ -0.3277746900000000, 0.0000000000000000, -0.0179681700000000 ] - [ -0.0003950600000000, 0.0000000000000000, 0.0001554500000000 ] - [ -0.0027144800000000, 0.0000000000000000, -0.0001708400000000 ] - [ 0.0000119200000000, 0.0000000000000000, -0.0003081700000000 ] - [ -0.0047497500000000, 0.0014362400000000, 0.0006746700000000 ] - [ -0.0047497500000000, -0.0014362400000000, 0.0006746700000000 ] - [ -0.0043344100000000, 0.0025995400000000, -0.0012773100000000 ] - [ -0.0043344100000000, -0.0025995400000000, -0.0012773100000000 ] - [ 0.0007117300000000, -0.0000503500000000, 0.0003657900000000 ] - [ 0.0007117300000000, 0.0000503500000000, 0.0003657900000000 ] - [ 0.0043295900000000, -0.0032540200000000, -0.0002831700000000 ] - [ 0.0043295900000000, 0.0032540200000000, -0.0002831700000000 ] - [ 0.0100490700000000, 0.0000000000000000, 0.0055213100000000 ] - [ 0.0007972400000000, 0.0000000000000000, 0.0001530100000000 ] - [ 0.0065237200000000, 0.0000000000000000, -0.0081394100000000 ] - [ 0.0008051400000000, 0.0000000000000000, 0.0004568200000000 ] - [ 0.4222694800000000, 0.0000000000000000, 0.0203881000000000 ] - [ 0.0001967700000000, 0.0000000000000000, 0.0001174700000000 ] - [ 0.0017438200000000, 0.0000000000000000, 0.0002497200000000 ] - [ -0.0000376200000000, 0.0000000000000000, 0.0001995700000000 ] - [ 0.0026292900000000, 0.0006788100000000, 0.0007132800000000 ] - [ 0.0026292900000000, -0.0006788100000000, 0.0007132800000000 ] - [ 0.0026288200000000, 0.0001628200000000, -0.0001991300000000 ] - [ 0.0026288200000000, -0.0001628200000000, -0.0001991300000000 ] - [ -0.0004509300000000, -0.0001591300000000, -0.0002583100000000 ] - [ -0.0004509300000000, 0.0001591300000000, -0.0002583100000000 ] - [ -0.0028775300000000, -0.0002317700000000, -0.0000667200000000 ] - [ -0.0028775300000000, 0.0002317700000000, -0.0000667200000000 ] - [ -0.0065640100000000, 0.0000000000000000, 0.0003849200000000 ] - [ -0.0005104200000000, 0.0000000000000000, -0.0001008400000000 ] - [ -0.0056912200000000, 0.0000000000000000, 0.0009696700000000 ] - [ -0.0004794000000000, 0.0000000000000000, -0.0002773300000000 ] - [ 0.0010734600000000, 0.0000000000000000, 0.0012903100000000 ] - [ 0.0000757600000000, 0.0000000000000000, 0.0004197400000000 ] - [ -0.0195508600000000, 0.0000000000000000, -0.0158151500000000 ] - [ 0.0001389000000000, 0.0000000000000000, 0.0001772700000000 ] - [ 0.0018200100000000, -0.0012622200000000, -0.0007579800000000 ] - [ 0.0018200100000000, 0.0012622200000000, -0.0007579800000000 ] - [ 0.0006706700000000, -0.0007114000000000, 0.0011699900000000 ] - [ 0.0006706700000000, 0.0007114000000000, 0.0011699900000000 ] - [ -0.0014654200000000, 0.0009097700000000, -0.0003506000000000 ] - [ -0.0014654200000000, -0.0009097700000000, -0.0003506000000000 ] - [ -0.0003182100000000, 0.0000903200000000, -0.0005844300000000 ] - [ -0.0003182100000000, -0.0000903200000000, -0.0005844300000000 ] - [ -0.0012786700000000, 0.0000000000000000, -0.0019048200000000 ] - [ -0.0001569400000000, 0.0000000000000000, -0.0002467200000000 ] - [ -0.0066295700000000, 0.0000000000000000, 0.0059466800000000 ] - [ -0.0001941300000000, 0.0000000000000000, -0.0004180400000000 ] - [ -0.0285047300000000, -0.0145102100000000, 0.0062340600000000 ] - [ 0.0002593900000000, 0.0002231200000000, -0.0000473200000000 ] - [ 0.0005814700000000, -0.0000887700000000, -0.0006015600000000 ] - [ 0.0001058500000000, 0.0000204100000000, 0.0000206200000000 ] - [ 0.0005151900000000, -0.0004872300000000, -0.0002408300000000 ] - [ 0.0012781200000000, 0.0015427700000000, -0.0004222900000000 ] - [ 0.0004965500000000, -0.0009906900000000, 0.0001225700000000 ] - [ 0.0023569300000000, 0.0031217600000000, 0.0024706300000000 ] - [ -0.0005476600000000, 0.0000858100000000, 0.0001397500000000 ] - [ -0.0001945100000000, 0.0000132300000000, 0.0000363000000000 ] - [ -0.0030357600000000, 0.0025039400000000, -0.0001182200000000 ] - [ -0.0006023100000000, -0.0008392500000000, -0.0000654800000000 ] - [ -0.0048134300000000, 0.0003707200000000, -0.0033702600000000 ] - [ -0.0001717300000000, 0.0000524200000000, -0.0000170500000000 ] - [ -0.0009498000000000, -0.0004474700000000, 0.0014554000000000 ] - [ -0.0001571600000000, 0.0001000400000000, -0.0000973400000000 ] - [ -0.0001945100000000, -0.0000132300000000, 0.0000363000000000 ] - [ -0.0005476600000000, -0.0000858100000000, 0.0001397500000000 ] - [ -0.0006023100000000, 0.0008392500000000, -0.0000654800000000 ] - [ -0.0030357600000000, -0.0025039400000000, -0.0001182200000000 ] - [ -0.0048134300000000, -0.0003707200000000, -0.0033702600000000 ] - [ -0.0001717300000000, -0.0000524200000000, -0.0000170500000000 ] - [ -0.0009498000000000, 0.0004474700000000, 0.0014554000000000 ] - [ -0.0001571600000000, -0.0001000400000000, -0.0000973400000000 ] - [ -0.0285047300000000, 0.0145102100000000, 0.0062340600000000 ] - [ 0.0002593900000000, -0.0002231200000000, -0.0000473200000000 ] - [ 0.0005814700000000, 0.0000887700000000, -0.0006015600000000 ] - [ 0.0001058500000000, -0.0000204100000000, 0.0000206200000000 ] - [ 0.0012781200000000, -0.0015427700000000, -0.0004222900000000 ] - [ 0.0005151900000000, 0.0004872300000000, -0.0002408300000000 ] - [ 0.0023569300000000, -0.0031217600000000, 0.0024706300000000 ] - [ 0.0004965500000000, 0.0009906900000000, 0.0001225700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002158800000000, -0.0004772800000000, -0.0000763500000000 ] - [ 0.0002459200000000, 0.0004836400000000, 0.0000972400000000 ] - [ -0.0002210200000000, -0.0008162600000000, 0.0000158200000000 ] - [ -0.0036878100000000, 0.0071802400000000, 0.0004826400000000 ] - [ 0.0001286300000000, -0.0006152800000000, -0.0001055600000000 ] - [ -0.0009013100000000, 0.0002831400000000, 0.0017818800000000 ] - [ 0.0000861200000000, -0.0004761800000000, 0.0001629700000000 ] - [ -0.0001449300000000, 0.0005833500000000, -0.0004318300000000 ] - [ -0.0002464600000000, 0.0004830500000000, -0.0000962700000000 ] - [ 0.0002170100000000, -0.0004779400000000, 0.0000765600000000 ] - [ 0.0033999300000000, 0.0069689200000000, -0.0004503500000000 ] - [ 0.0002227100000000, -0.0008182200000000, -0.0000160600000000 ] - [ 0.0009099000000000, 0.0002789500000000, -0.0017968100000000 ] - [ -0.0001297600000000, -0.0006141300000000, 0.0001049200000000 ] - [ 0.0001548600000000, 0.0005640200000000, 0.0004458800000000 ] - [ -0.0000877400000000, -0.0004752300000000, -0.0001622000000000 ] - [ -0.0001628100000000, 0.0004157600000000, -0.0002092300000000 ] - [ -0.0001646600000000, -0.0003612500000000, -0.0002103900000000 ] - [ -0.0001501500000000, 0.0020435500000000, -0.0002133500000000 ] - [ -0.0001645700000000, -0.0006284700000000, -0.0002105100000000 ] - [ -0.0001125600000000, -0.0001616100000000, -0.0004786500000000 ] - [ 0.0004451500000000, -0.0001638600000000, 0.0000615400000000 ] - [ -0.0001214900000000, -0.0001317400000000, 0.0001054900000000 ] - [ 0.0004536100000000, -0.0001325400000000, -0.0005251300000000 ] - [ 0.0007241600000000, -0.0021952300000000, 0.0006436000000000 ] - [ -0.0004059600000000, -0.0021855600000000, -0.0002244300000000 ] - [ 0.0004308100000000, -0.0000330900000000, 0.0000800700000000 ] - [ -0.0001034000000000, -0.0000306100000000, 0.0003407700000000 ] - [ -0.0001725800000000, 0.0034329100000000, 0.0002204200000000 ] - [ -0.0001640400000000, -0.0008290500000000, 0.0002107600000000 ] - [ -0.0001780900000000, 0.0024785500000000, 0.0002053400000000 ] - [ -0.0001644200000000, -0.0007401700000000, 0.0002099400000000 ] - [ -0.0005303700000000, 0.0852594000000000, -0.0002851300000000 ] - [ 0.0003649700000000, -0.0023846700000000, -0.0002234300000000 ] - [ 0.0003596100000000, 0.0015963300000000, -0.0002215100000000 ] - [ 0.0003659400000000, -0.0015900000000000, -0.0002241600000000 ] - [ -0.0003598500000000, -0.0015604700000000, -0.0037790000000000 ] - [ -0.0003971400000000, -0.0015626300000000, 0.0033496100000000 ] - [ 0.0011649300000000, -0.0034845600000000, 0.0015494000000000 ] - [ -0.0019261600000000, -0.0034996200000000, -0.0020039800000000 ] - [ -0.0005030600000000, -0.0001990600000000, 0.0002558400000000 ] - [ -0.0002264800000000, -0.0001957700000000, 0.0001952700000000 ] - [ -0.0002982900000000, -0.0014829200000000, 0.0005013800000000 ] - [ -0.0004151500000000, -0.0014617400000000, -0.0000596900000000 ] - [ 0.0003824200000000, 0.0044753600000000, 0.0002322900000000 ] - [ 0.0003675400000000, -0.0018143300000000, 0.0002228600000000 ] - [ 0.0003848700000000, 0.0019499400000000, 0.0002081600000000 ] - [ 0.0003681500000000, -0.0014698900000000, 0.0002248800000000 ] - [ 0.0006709100000000, -0.0904076600000000, 0.0003412300000000 ] - [ -0.0002401800000000, 0.0007493000000000, 0.0001789500000000 ] - [ -0.0002378300000000, -0.0006052000000000, 0.0001785600000000 ] - [ -0.0002424300000000, 0.0005519300000000, 0.0001785400000000 ] - [ 0.0000870200000000, 0.0005758200000000, 0.0010403100000000 ] - [ 0.0004085200000000, 0.0005710900000000, -0.0006809300000000 ] - [ -0.0004299200000000, 0.0005749600000000, -0.0003350800000000 ] - [ 0.0009273900000000, 0.0005720000000000, 0.0006904900000000 ] - [ 0.0004037300000000, 0.0000482000000000, -0.0001522500000000 ] - [ 0.0000802500000000, 0.0000475600000000, -0.0002057700000000 ] - [ 0.0004687800000000, 0.0004347000000000, -0.0001976200000000 ] - [ 0.0000024700000000, 0.0004333600000000, -0.0001585800000000 ] - [ -0.0002530400000000, -0.0015039700000000, -0.0001782200000000 ] - [ -0.0002440400000000, 0.0005090700000000, -0.0001784300000000 ] - [ -0.0002597900000000, -0.0005012400000000, -0.0001777100000000 ] - [ -0.0002454000000000, 0.0004328300000000, -0.0001793600000000 ] - [ -0.0000395100000000, -0.0008735800000000, 0.0003343900000000 ] - [ -0.0000403600000000, 0.0005263400000000, 0.0003333200000000 ] - [ -0.0001231600000000, -0.0153358500000000, 0.0003244200000000 ] - [ -0.0000406400000000, 0.0006407100000000, 0.0003327000000000 ] - [ -0.0000293400000000, 0.0017283500000000, 0.0023803900000000 ] - [ 0.0001174900000000, 0.0017427500000000, -0.0017292900000000 ] - [ -0.0000136900000000, 0.0007428700000000, -0.0010406000000000 ] - [ 0.0000977000000000, 0.0007470600000000, 0.0017183100000000 ] - [ -0.0003408800000000, 0.0005343300000000, -0.0004021800000000 ] - [ 0.0004152600000000, 0.0005294600000000, -0.0002612600000000 ] - [ 0.0000412000000000, 0.0000439500000000, -0.0004029300000000 ] - [ 0.0000366500000000, 0.0000417000000000, -0.0002670000000000 ] - [ -0.0000414100000000, -0.0008581200000000, -0.0003349300000000 ] - [ -0.0000401700000000, 0.0004735800000000, -0.0003332600000000 ] - [ -0.0000536300000000, -0.0011666600000000, -0.0003202500000000 ] - [ -0.0000400100000000, 0.0005082800000000, -0.0003335500000000 ] - [ 0.0380421800000000, -0.0016720900000000, -0.0066291200000000 ] - [ 0.0001802900000000, 0.0013202000000000, -0.0002736700000000 ] - [ -0.0000884600000000, -0.0008850600000000, 0.0002910800000000 ] - [ 0.0001005300000000, 0.0008305400000000, -0.0001971100000000 ] - [ 0.0004070100000000, 0.0011772300000000, 0.0010590400000000 ] - [ -0.0002524700000000, 0.0001166000000000, -0.0010535400000000 ] - [ 0.0000223400000000, 0.0014034500000000, -0.0000058300000000 ] - [ 0.0003927000000000, 0.0033619400000000, 0.0033103500000000 ] - [ -0.0000864800000000, -0.0000745900000000, 0.0001389000000000 ] - [ -0.0000066800000000, 0.0002518900000000, -0.0000462300000000 ] - [ -0.0008256200000000, 0.0006439300000000, -0.0005643000000000 ] - [ -0.0002273900000000, 0.0008370100000000, 0.0002578100000000 ] - [ 0.0012082100000000, -0.0019596800000000, 0.0010325500000000 ] - [ -0.0002535100000000, 0.0009740500000000, -0.0002902400000000 ] - [ 0.0003738700000000, -0.0009986600000000, 0.0001333400000000 ] - [ -0.0002257300000000, 0.0007522100000000, -0.0001684400000000 ] - [ 0.0000002500000000, 0.0002412000000000, -0.0000039100000000 ] - [ 0.0000790500000000, -0.0000866700000000, -0.0001897800000000 ] - [ 0.0002205800000000, 0.0008340800000000, -0.0003099400000000 ] - [ 0.0008044600000000, 0.0006176900000000, 0.0005157400000000 ] - [ -0.0012166300000000, -0.0019491900000000, -0.0010937000000000 ] - [ 0.0002584200000000, 0.0009882900000000, 0.0002411800000000 ] - [ -0.0003757100000000, -0.0009883000000000, -0.0001800300000000 ] - [ 0.0002305600000000, 0.0007627500000000, 0.0001160500000000 ] - [ -0.0376377100000000, -0.0017139600000000, 0.0065144700000000 ] - [ -0.0001750800000000, 0.0013072300000000, 0.0003246800000000 ] - [ 0.0000956300000000, -0.0008954600000000, -0.0002468700000000 ] - [ -0.0000963100000000, 0.0008193600000000, 0.0002478000000000 ] - [ 0.0002534300000000, 0.0001228700000000, 0.0011008600000000 ] - [ -0.0004087400000000, 0.0011874000000000, -0.0010113600000000 ] - [ -0.0003923500000000, 0.0033380600000000, -0.0032200100000000 ] - [ -0.0000236800000000, 0.0014200300000000, 0.0000563100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000198900000000, 0.0000465900000000, -0.0003676700000000 ] - [ -0.0000037600000000, 0.0000580000000000, -0.0010103100000000 ] - [ 0.0000076100000000, -0.0000553500000000, 0.0004217500000000 ] - [ -0.0005476200000000, 0.0005679200000000, 0.0026183000000000 ] - [ 0.0001119900000000, -0.0001695900000000, -0.0000519000000000 ] - [ 0.0005604600000000, 0.0004052900000000, -0.0008891800000000 ] - [ -0.0001486200000000, 0.0001687000000000, 0.0000322100000000 ] - [ -0.0010741900000000, -0.0019397500000000, -0.0008989100000000 ] - [ -0.0000037600000000, -0.0000580000000000, -0.0010103100000000 ] - [ 0.0000198900000000, -0.0000465900000000, -0.0003676700000000 ] - [ -0.0005476200000000, -0.0005679200000000, 0.0026183000000000 ] - [ 0.0000076100000000, 0.0000553500000000, 0.0004217500000000 ] - [ 0.0005604600000000, -0.0004052900000000, -0.0008891800000000 ] - [ 0.0001119900000000, 0.0001695900000000, -0.0000519000000000 ] - [ -0.0010741900000000, 0.0019397500000000, -0.0008989100000000 ] - [ -0.0001486200000000, -0.0001687000000000, 0.0000322100000000 ] - [ -0.0002860900000000, 0.0000000000000000, -0.0010704500000000 ] - [ -0.0001791700000000, 0.0000000000000000, -0.0003320000000000 ] - [ -0.0004438700000000, 0.0000000000000000, 0.0017938100000000 ] - [ -0.0001483400000000, 0.0000000000000000, -0.0000860800000000 ] - [ -0.0001051900000000, -0.0003661000000000, -0.0002948900000000 ] - [ -0.0001051900000000, 0.0003661000000000, -0.0002948900000000 ] - [ 0.0005032400000000, 0.0003202400000000, -0.0002180300000000 ] - [ 0.0005032400000000, -0.0003202400000000, -0.0002180300000000 ] - [ -0.0000008500000000, -0.0005395900000000, 0.0012441300000000 ] - [ -0.0000008500000000, 0.0005395900000000, 0.0012441300000000 ] - [ 0.0001535000000000, 0.0000705600000000, -0.0003964100000000 ] - [ 0.0001535000000000, -0.0000705600000000, -0.0003964100000000 ] - [ -0.0005923900000000, 0.0000000000000000, -0.0000244400000000 ] - [ -0.0001357900000000, 0.0000000000000000, 0.0002101400000000 ] - [ 0.0017138300000000, 0.0000000000000000, -0.0038626300000000 ] - [ -0.0001896400000000, 0.0000000000000000, 0.0001824300000000 ] - [ 0.0165068100000000, 0.0000000000000000, 0.0874847700000000 ] - [ 0.0001845000000000, 0.0000000000000000, 0.0005673200000000 ] - [ 0.0005984200000000, 0.0000000000000000, -0.0050930000000000 ] - [ 0.0004589700000000, 0.0000000000000000, -0.0009097500000000 ] - [ 0.0002189600000000, -0.0026420500000000, -0.0005602600000000 ] - [ 0.0002189600000000, 0.0026420500000000, -0.0005602600000000 ] - [ -0.0016450100000000, 0.0035031100000000, -0.0019677900000000 ] - [ -0.0016450100000000, -0.0035031100000000, -0.0019677900000000 ] - [ -0.0004055800000000, -0.0001051900000000, -0.0007728900000000 ] - [ -0.0004055800000000, 0.0001051900000000, -0.0007728900000000 ] - [ -0.0001338600000000, -0.0000810500000000, 0.0013563600000000 ] - [ -0.0001338600000000, 0.0000810500000000, 0.0013563600000000 ] - [ -0.0010737300000000, 0.0000000000000000, -0.0017628800000000 ] - [ 0.0002235400000000, 0.0000000000000000, -0.0000022400000000 ] - [ -0.0003539500000000, 0.0000000000000000, -0.0009157300000000 ] - [ 0.0005559700000000, 0.0000000000000000, 0.0004323100000000 ] - [ -0.0210395400000000, 0.0000000000000000, -0.0742327000000000 ] - [ -0.0001766100000000, 0.0000000000000000, -0.0001123100000000 ] - [ -0.0003051100000000, 0.0000000000000000, 0.0017772900000000 ] - [ -0.0002613900000000, 0.0000000000000000, 0.0004419900000000 ] - [ -0.0001290100000000, 0.0005145700000000, 0.0004070800000000 ] - [ -0.0001290100000000, -0.0005145700000000, 0.0004070800000000 ] - [ 0.0007785800000000, -0.0008602100000000, 0.0004019300000000 ] - [ 0.0007785800000000, 0.0008602100000000, 0.0004019300000000 ] - [ 0.0003206400000000, 0.0000270300000000, 0.0002005100000000 ] - [ 0.0003206400000000, -0.0000270300000000, 0.0002005100000000 ] - [ 0.0001235900000000, -0.0000191500000000, -0.0005978200000000 ] - [ 0.0001235900000000, 0.0000191500000000, -0.0005978200000000 ] - [ 0.0003045900000000, 0.0000000000000000, 0.0002376600000000 ] - [ -0.0001640900000000, 0.0000000000000000, -0.0001276700000000 ] - [ 0.0009008900000000, 0.0000000000000000, 0.0004770400000000 ] - [ -0.0003414600000000, 0.0000000000000000, -0.0002266500000000 ] - [ -0.0001850500000000, 0.0000000000000000, 0.0033399400000000 ] - [ -0.0000462800000000, 0.0000000000000000, 0.0007293400000000 ] - [ 0.0427624200000000, 0.0000000000000000, 0.0076531800000000 ] - [ -0.0000043000000000, 0.0000000000000000, -0.0001038000000000 ] - [ 0.0000428200000000, 0.0010465400000000, 0.0002905100000000 ] - [ 0.0000428200000000, -0.0010465400000000, 0.0002905100000000 ] - [ 0.0000841300000000, -0.0006642900000000, 0.0017260800000000 ] - [ 0.0000841300000000, 0.0006642900000000, 0.0017260800000000 ] - [ -0.0002592900000000, 0.0001996400000000, -0.0010188000000000 ] - [ -0.0002592900000000, -0.0001996400000000, -0.0010188000000000 ] - [ 0.0002091400000000, -0.0001313400000000, 0.0002646800000000 ] - [ 0.0002091400000000, 0.0001313400000000, 0.0002646800000000 ] - [ 0.0001024700000000, 0.0000000000000000, 0.0008098400000000 ] - [ -0.0000006700000000, 0.0000000000000000, -0.0001866000000000 ] - [ -0.0015014600000000, 0.0000000000000000, -0.0001740400000000 ] - [ -0.0001038100000000, 0.0000000000000000, -0.0004680500000000 ] - [ -0.0181746100000000, -0.0073122300000000, -0.0131218700000000 ] - [ 0.0000460500000000, 0.0001815500000000, -0.0002302600000000 ] - [ -0.0002912400000000, -0.0004721600000000, 0.0018282900000000 ] - [ -0.0000143900000000, -0.0001325800000000, 0.0002686700000000 ] - [ 0.0001701400000000, 0.0009897400000000, 0.0004101500000000 ] - [ -0.0001746700000000, -0.0017245800000000, 0.0006735700000000 ] - [ -0.0000971000000000, -0.0015534200000000, -0.0001998900000000 ] - [ 0.0002532700000000, 0.0042224700000000, 0.0019381400000000 ] - [ -0.0000406900000000, 0.0001998600000000, 0.0004465000000000 ] - [ -0.0000691200000000, 0.0000594900000000, 0.0002406000000000 ] - [ -0.0003058200000000, -0.0001963900000000, -0.0010665600000000 ] - [ 0.0000808000000000, -0.0000544400000000, -0.0003220300000000 ] - [ 0.0014272200000000, 0.0000100000000000, 0.0005594500000000 ] - [ 0.0000862100000000, -0.0001009500000000, -0.0000178700000000 ] - [ 0.0001371500000000, -0.0004167800000000, 0.0004731700000000 ] - [ -0.0001046400000000, 0.0000851200000000, -0.0000217600000000 ] - [ -0.0000691200000000, -0.0000594900000000, 0.0002406000000000 ] - [ -0.0000406900000000, -0.0001998600000000, 0.0004465000000000 ] - [ 0.0000808000000000, 0.0000544400000000, -0.0003220300000000 ] - [ -0.0003058200000000, 0.0001963900000000, -0.0010665600000000 ] - [ 0.0014272200000000, -0.0000100000000000, 0.0005594500000000 ] - [ 0.0000862100000000, 0.0001009500000000, -0.0000178700000000 ] - [ 0.0001371500000000, 0.0004167800000000, 0.0004731700000000 ] - [ -0.0001046400000000, -0.0000851200000000, -0.0000217600000000 ] - [ -0.0181746100000000, 0.0073122300000000, -0.0131218700000000 ] - [ 0.0000460500000000, -0.0001815500000000, -0.0002302600000000 ] - [ -0.0002912400000000, 0.0004721600000000, 0.0018282900000000 ] - [ -0.0000143900000000, 0.0001325800000000, 0.0002686700000000 ] - [ -0.0001746700000000, 0.0017245800000000, 0.0006735700000000 ] - [ 0.0001701400000000, -0.0009897400000000, 0.0004101500000000 ] - [ 0.0002532700000000, -0.0042224700000000, 0.0019381400000000 ] - [ -0.0000971000000000, 0.0015534200000000, -0.0001998900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000189400000000, -0.0000455700000000, 0.0003676900000000 ] - [ 0.0000056700000000, -0.0000602000000000, 0.0010119100000000 ] - [ -0.0000064200000000, 0.0000560300000000, -0.0004213000000000 ] - [ 0.0005786400000000, -0.0006202300000000, -0.0026415300000000 ] - [ -0.0001124600000000, 0.0001678500000000, 0.0000502500000000 ] - [ -0.0005527200000000, -0.0003978000000000, 0.0008636000000000 ] - [ 0.0001477300000000, -0.0001690000000000, -0.0000306000000000 ] - [ 0.0010778500000000, 0.0019434000000000, 0.0009075800000000 ] - [ 0.0000056700000000, 0.0000602000000000, 0.0010119100000000 ] - [ -0.0000189400000000, 0.0000455700000000, 0.0003676900000000 ] - [ 0.0005786400000000, 0.0006202300000000, -0.0026415300000000 ] - [ -0.0000064200000000, -0.0000560300000000, -0.0004213000000000 ] - [ -0.0005527200000000, 0.0003978000000000, 0.0008636000000000 ] - [ -0.0001124600000000, -0.0001678500000000, 0.0000502500000000 ] - [ 0.0010778500000000, -0.0019434000000000, 0.0009075800000000 ] - [ 0.0001477300000000, 0.0001690000000000, -0.0000306000000000 ] - [ -0.0000409000000000, 0.0000000000000000, 0.0006472200000000 ] - [ -0.0001492800000000, 0.0000000000000000, -0.0000904200000000 ] - [ 0.0001432700000000, 0.0000000000000000, -0.0022044000000000 ] - [ -0.0001799400000000, 0.0000000000000000, -0.0003356900000000 ] - [ 0.0004362700000000, 0.0003691800000000, -0.0001277000000000 ] - [ 0.0004362700000000, -0.0003691800000000, -0.0001277000000000 ] - [ -0.0001735200000000, -0.0003188000000000, -0.0002035600000000 ] - [ -0.0001735200000000, 0.0003188000000000, -0.0002035600000000 ] - [ 0.0003228600000000, 0.0005201400000000, -0.0008164800000000 ] - [ 0.0003228600000000, -0.0005201400000000, -0.0008164800000000 ] - [ 0.0001733500000000, -0.0000701200000000, 0.0008184600000000 ] - [ 0.0001733500000000, 0.0000701200000000, 0.0008184600000000 ] - [ 0.0002345000000000, 0.0000000000000000, 0.0001264600000000 ] - [ -0.0001918100000000, 0.0000000000000000, 0.0002112300000000 ] - [ -0.0020462700000000, 0.0000000000000000, 0.0043862400000000 ] - [ -0.0001381500000000, 0.0000000000000000, 0.0002395300000000 ] - [ -0.0172850000000000, 0.0000000000000000, -0.0882248400000000 ] - [ 0.0005455700000000, 0.0000000000000000, -0.0010138700000000 ] - [ 0.0001202900000000, 0.0000000000000000, 0.0046473900000000 ] - [ 0.0002739400000000, 0.0000000000000000, 0.0004599400000000 ] - [ -0.0009813100000000, 0.0026634400000000, 0.0001002900000000 ] - [ -0.0009813100000000, -0.0026634400000000, 0.0001002900000000 ] - [ 0.0008941300000000, -0.0034958200000000, 0.0015185600000000 ] - [ 0.0008941300000000, 0.0034958200000000, 0.0015185600000000 ] - [ -0.0003238700000000, 0.0001043500000000, 0.0012228000000000 ] - [ -0.0003238700000000, -0.0001043500000000, 0.0012228000000000 ] - [ -0.0005799200000000, 0.0000617400000000, -0.0009081800000000 ] - [ -0.0005799200000000, -0.0000617400000000, -0.0009081800000000 ] - [ 0.0018622600000000, 0.0000000000000000, 0.0022251100000000 ] - [ 0.0005120400000000, 0.0000000000000000, 0.0004477800000000 ] - [ 0.0011053000000000, 0.0000000000000000, 0.0013586800000000 ] - [ 0.0001806300000000, 0.0000000000000000, 0.0000193500000000 ] - [ 0.0215379200000000, 0.0000000000000000, 0.0746734800000000 ] - [ -0.0003013600000000, 0.0000000000000000, 0.0004706600000000 ] - [ -0.0001678700000000, 0.0000000000000000, -0.0014198300000000 ] - [ -0.0002220200000000, 0.0000000000000000, -0.0000840600000000 ] - [ 0.0006261200000000, -0.0005113900000000, -0.0000411800000000 ] - [ 0.0006261200000000, 0.0005113900000000, -0.0000411800000000 ] - [ -0.0002879000000000, 0.0008607300000000, -0.0000474700000000 ] - [ -0.0002879000000000, -0.0008607300000000, -0.0000474700000000 ] - [ 0.0001623700000000, -0.0000273000000000, -0.0005589600000000 ] - [ 0.0001623700000000, 0.0000273000000000, -0.0005589600000000 ] - [ 0.0003486700000000, 0.0000202500000000, 0.0002399500000000 ] - [ 0.0003486700000000, -0.0000202500000000, 0.0002399500000000 ] - [ -0.0008265000000000, 0.0000000000000000, -0.0005882200000000 ] - [ -0.0003212400000000, 0.0000000000000000, -0.0002294200000000 ] - [ -0.0013947300000000, 0.0000000000000000, -0.0008357600000000 ] - [ -0.0001474000000000, 0.0000000000000000, -0.0001334200000000 ] - [ 0.0001162500000000, 0.0000000000000000, -0.0026724400000000 ] - [ -0.0000335700000000, 0.0000000000000000, -0.0000620400000000 ] - [ -0.0421938900000000, 0.0000000000000000, -0.0067342700000000 ] - [ -0.0000761600000000, 0.0000000000000000, 0.0007677100000000 ] - [ 0.0000455000000000, -0.0010526000000000, 0.0003789000000000 ] - [ 0.0000455000000000, 0.0010526000000000, 0.0003789000000000 ] - [ -0.0000015000000000, 0.0006619900000000, -0.0010566200000000 ] - [ -0.0000015000000000, -0.0006619900000000, -0.0010566200000000 ] - [ 0.0003311200000000, -0.0001933100000000, 0.0003529800000000 ] - [ 0.0003311200000000, 0.0001933100000000, 0.0003529800000000 ] - [ -0.0001306200000000, 0.0001319800000000, -0.0009328500000000 ] - [ -0.0001306200000000, -0.0001319800000000, -0.0009328500000000 ] - [ -0.0001919700000000, 0.0000000000000000, -0.0014745700000000 ] - [ -0.0000787900000000, 0.0000000000000000, -0.0004781900000000 ] - [ 0.0014086800000000, 0.0000000000000000, -0.0004850100000000 ] - [ 0.0000246600000000, 0.0000000000000000, -0.0001993400000000 ] - [ 0.0181088000000000, 0.0073940300000000, 0.0132785600000000 ] - [ -0.0000415500000000, -0.0001701400000000, 0.0002813700000000 ] - [ 0.0002974900000000, 0.0004834900000000, -0.0017796700000000 ] - [ 0.0000176900000000, 0.0001414500000000, -0.0002173400000000 ] - [ -0.0001697200000000, -0.0010026300000000, -0.0003559400000000 ] - [ 0.0001789100000000, 0.0017380800000000, -0.0006219500000000 ] - [ 0.0000953900000000, 0.0015358500000000, 0.0002488800000000 ] - [ -0.0002511500000000, -0.0041992700000000, -0.0018713100000000 ] - [ 0.0000344000000000, -0.0001902700000000, -0.0004957300000000 ] - [ 0.0000629400000000, -0.0000482000000000, -0.0002897100000000 ] - [ 0.0002876100000000, 0.0002181100000000, 0.0010105200000000 ] - [ -0.0000861400000000, 0.0000565200000000, 0.0002680500000000 ] - [ -0.0014460000000000, -0.0000182200000000, -0.0006221300000000 ] - [ -0.0000817000000000, 0.0000890600000000, -0.0000315400000000 ] - [ -0.0001362800000000, 0.0004067600000000, -0.0005243500000000 ] - [ 0.0001089800000000, -0.0000934700000000, -0.0000317400000000 ] - [ 0.0000629400000000, 0.0000482000000000, -0.0002897100000000 ] - [ 0.0000344000000000, 0.0001902700000000, -0.0004957300000000 ] - [ -0.0000861400000000, -0.0000565200000000, 0.0002680500000000 ] - [ 0.0002876100000000, -0.0002181100000000, 0.0010105200000000 ] - [ -0.0014460000000000, 0.0000182200000000, -0.0006221300000000 ] - [ -0.0000817000000000, -0.0000890600000000, -0.0000315400000000 ] - [ -0.0001362800000000, -0.0004067600000000, -0.0005243500000000 ] - [ 0.0001089800000000, 0.0000934700000000, -0.0000317400000000 ] - [ 0.0181088000000000, -0.0073940300000000, 0.0132785600000000 ] - [ -0.0000415500000000, 0.0001701400000000, 0.0002813700000000 ] - [ 0.0002974900000000, -0.0004834900000000, -0.0017796700000000 ] - [ 0.0000176900000000, -0.0001414500000000, -0.0002173400000000 ] - [ 0.0001789100000000, -0.0017380800000000, -0.0006219500000000 ] - [ -0.0001697200000000, 0.0010026300000000, -0.0003559400000000 ] - [ -0.0002511500000000, 0.0041992700000000, -0.0018713100000000 ] - [ 0.0000953900000000, -0.0015358500000000, 0.0002488800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002373400000000, -0.0001094700000000, -0.0000316800000000 ] - [ -0.0023556600000000, 0.0023678900000000, 0.0004319700000000 ] - [ -0.0001497100000000, -0.0000660100000000, 0.0000017400000000 ] - [ -0.0002179700000000, 0.0000216800000000, -0.0001404600000000 ] - [ 0.0001826700000000, 0.0001581000000000, -0.0000971100000000 ] - [ 0.0014434500000000, -0.0007191700000000, -0.0009981000000000 ] - [ 0.0001446800000000, 0.0000536500000000, 0.0000599800000000 ] - [ 0.0000003700000000, 0.0000960400000000, 0.0001929700000000 ] - [ -0.0023556600000000, -0.0023678900000000, 0.0004319700000000 ] - [ -0.0002373400000000, 0.0001094700000000, -0.0000316800000000 ] - [ -0.0002179700000000, -0.0000216800000000, -0.0001404600000000 ] - [ -0.0001497100000000, 0.0000660100000000, 0.0000017400000000 ] - [ 0.0014434500000000, 0.0007191700000000, -0.0009981000000000 ] - [ 0.0001826700000000, -0.0001581000000000, -0.0000971100000000 ] - [ 0.0000003700000000, -0.0000960400000000, 0.0001929700000000 ] - [ 0.0001446800000000, -0.0000536500000000, 0.0000599800000000 ] - [ -0.0045778700000000, 0.0000000000000000, 0.0030881400000000 ] - [ -0.0001557500000000, 0.0000000000000000, -0.0001701800000000 ] - [ -0.0003448200000000, 0.0000000000000000, -0.0008969800000000 ] - [ -0.0001453800000000, 0.0000000000000000, -0.0002161900000000 ] - [ -0.0003564000000000, 0.0000897700000000, -0.0002309500000000 ] - [ -0.0003564000000000, -0.0000897700000000, -0.0002309500000000 ] - [ -0.0001349900000000, -0.0002321800000000, -0.0001982800000000 ] - [ -0.0001349900000000, 0.0002321800000000, -0.0001982800000000 ] - [ 0.0004206400000000, 0.0001228300000000, 0.0001268300000000 ] - [ 0.0004206400000000, -0.0001228300000000, 0.0001268300000000 ] - [ 0.0009449300000000, 0.0002325900000000, 0.0003286900000000 ] - [ 0.0009449300000000, -0.0002325900000000, 0.0003286900000000 ] - [ 0.0075853200000000, 0.0000000000000000, -0.0007696900000000 ] - [ -0.0001744100000000, 0.0000000000000000, 0.0002331900000000 ] - [ 0.0004544100000000, 0.0000000000000000, -0.0024940700000000 ] - [ -0.0001770700000000, 0.0000000000000000, 0.0002294400000000 ] - [ 0.0025563400000000, 0.0000000000000000, -0.0017962600000000 ] - [ 0.0005913400000000, 0.0000000000000000, -0.0002423100000000 ] - [ 0.1052125500000000, 0.0000000000000000, 0.0649249800000000 ] - [ 0.0007172000000000, 0.0000000000000000, -0.0003012400000000 ] - [ 0.0027986400000000, -0.0031529500000000, 0.0015286100000000 ] - [ 0.0027986400000000, 0.0031529500000000, 0.0015286100000000 ] - [ 0.0007732800000000, -0.0007913900000000, -0.0007273200000000 ] - [ 0.0007732800000000, 0.0007913900000000, -0.0007273200000000 ] - [ -0.0021728700000000, 0.0027174200000000, 0.0020394800000000 ] - [ -0.0021728700000000, -0.0027174200000000, 0.0020394800000000 ] - [ -0.0008397500000000, 0.0001306000000000, -0.0005052900000000 ] - [ -0.0008397500000000, -0.0001306000000000, -0.0005052900000000 ] - [ -0.0069641400000000, 0.0000000000000000, 0.0023676500000000 ] - [ 0.0000620100000000, 0.0000000000000000, 0.0000875000000000 ] - [ -0.0019817000000000, 0.0000000000000000, -0.0012381700000000 ] - [ 0.0001556600000000, 0.0000000000000000, 0.0002788500000000 ] - [ -0.0013568800000000, 0.0000000000000000, 0.0000330300000000 ] - [ -0.0003571100000000, 0.0000000000000000, 0.0001733600000000 ] - [ 0.0191505200000000, 0.0000000000000000, 0.0422186300000000 ] - [ -0.0004223300000000, 0.0000000000000000, 0.0002148900000000 ] - [ -0.0015446800000000, -0.0000729700000000, 0.0001800500000000 ] - [ -0.0015446800000000, 0.0000729700000000, 0.0001800500000000 ] - [ -0.0003887200000000, -0.0000502700000000, 0.0001403900000000 ] - [ -0.0003887200000000, 0.0000502700000000, 0.0001403900000000 ] - [ 0.0017534900000000, -0.0003804100000000, -0.0004766300000000 ] - [ 0.0017534900000000, 0.0003804100000000, -0.0004766300000000 ] - [ 0.0005992800000000, 0.0000021100000000, -0.0000085900000000 ] - [ 0.0005992800000000, -0.0000021100000000, -0.0000085900000000 ] - [ 0.0063658900000000, 0.0000000000000000, 0.0012919100000000 ] - [ -0.0000827500000000, 0.0000000000000000, -0.0001146000000000 ] - [ 0.0009937700000000, 0.0000000000000000, -0.0003268900000000 ] - [ -0.0001231200000000, 0.0000000000000000, -0.0002189000000000 ] - [ -0.1047365000000000, 0.0000000000000000, -0.0881742600000000 ] - [ -0.0001926800000000, 0.0000000000000000, 0.0003462800000000 ] - [ -0.0004155600000000, 0.0000000000000000, 0.0011191900000000 ] - [ -0.0001238800000000, 0.0000000000000000, 0.0003193100000000 ] - [ -0.0003193600000000, 0.0004892900000000, -0.0004131500000000 ] - [ -0.0003193600000000, -0.0004892900000000, -0.0004131500000000 ] - [ -0.0003157900000000, 0.0005091900000000, 0.0007932100000000 ] - [ -0.0003157900000000, -0.0005091900000000, 0.0007932100000000 ] - [ 0.0002768300000000, -0.0002651900000000, 0.0002239000000000 ] - [ 0.0002768300000000, 0.0002651900000000, 0.0002239000000000 ] - [ 0.0002073500000000, -0.0004179100000000, -0.0012037400000000 ] - [ 0.0002073500000000, 0.0004179100000000, -0.0012037400000000 ] - [ 0.0026086800000000, 0.0000000000000000, -0.0020210400000000 ] - [ 0.0000952200000000, 0.0000000000000000, -0.0002781400000000 ] - [ 0.0002870800000000, 0.0000000000000000, 0.0003007300000000 ] - [ 0.0000435200000000, 0.0000000000000000, -0.0003821700000000 ] - [ -0.0009351800000000, -0.0001664000000000, 0.0011099100000000 ] - [ -0.0001063600000000, -0.0000143200000000, 0.0000451100000000 ] - [ -0.0162281200000000, 0.0047790100000000, -0.0092058000000000 ] - [ -0.0001607200000000, -0.0000418400000000, 0.0000320200000000 ] - [ -0.0003810000000000, 0.0010472000000000, -0.0000661700000000 ] - [ 0.0001496200000000, -0.0034868400000000, -0.0015917400000000 ] - [ -0.0000445200000000, 0.0003549500000000, 0.0002129800000000 ] - [ -0.0002843800000000, -0.0006240300000000, 0.0002771000000000 ] - [ 0.0014791000000000, -0.0026377300000000, -0.0015391900000000 ] - [ 0.0001343700000000, 0.0009605300000000, -0.0001370800000000 ] - [ 0.0000940900000000, -0.0000202400000000, 0.0001903900000000 ] - [ -0.0000025900000000, 0.0001318700000000, 0.0001360800000000 ] - [ 0.0018812500000000, -0.0008058800000000, 0.0000328700000000 ] - [ 0.0001458800000000, -0.0000424500000000, 0.0000175400000000 ] - [ 0.0013592900000000, -0.0000502200000000, 0.0007288000000000 ] - [ 0.0001131200000000, -0.0000101000000000, -0.0000523200000000 ] - [ 0.0001343700000000, -0.0009605300000000, -0.0001370800000000 ] - [ 0.0014791000000000, 0.0026377300000000, -0.0015391900000000 ] - [ -0.0000025900000000, -0.0001318700000000, 0.0001360800000000 ] - [ 0.0000940900000000, 0.0000202400000000, 0.0001903900000000 ] - [ 0.0018812500000000, 0.0008058800000000, 0.0000328700000000 ] - [ 0.0001458800000000, 0.0000424500000000, 0.0000175400000000 ] - [ 0.0013592900000000, 0.0000502200000000, 0.0007288000000000 ] - [ 0.0001131200000000, 0.0000101000000000, -0.0000523200000000 ] - [ -0.0009351800000000, 0.0001664000000000, 0.0011099100000000 ] - [ -0.0001063600000000, 0.0000143200000000, 0.0000451100000000 ] - [ -0.0162281200000000, -0.0047790100000000, -0.0092058000000000 ] - [ -0.0001607200000000, 0.0000418400000000, 0.0000320200000000 ] - [ 0.0001496200000000, 0.0034868400000000, -0.0015917400000000 ] - [ -0.0003810000000000, -0.0010472000000000, -0.0000661700000000 ] - [ -0.0002843800000000, 0.0006240300000000, 0.0002771000000000 ] - [ -0.0000445200000000, -0.0003549500000000, 0.0002129800000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002354200000000, 0.0001095300000000, 0.0000335000000000 ] - [ 0.0023519100000000, -0.0023757200000000, -0.0004306200000000 ] - [ 0.0001485900000000, 0.0000664100000000, -0.0000033700000000 ] - [ 0.0002163500000000, -0.0000237900000000, 0.0001365600000000 ] - [ -0.0001817400000000, -0.0001565800000000, 0.0000973000000000 ] - [ -0.0014104500000000, 0.0007718900000000, 0.0010454100000000 ] - [ -0.0001424700000000, -0.0000555000000000, -0.0000605800000000 ] - [ 0.0000205500000000, -0.0000864100000000, -0.0002160300000000 ] - [ 0.0023519100000000, 0.0023757200000000, -0.0004306200000000 ] - [ 0.0002354200000000, -0.0001095300000000, 0.0000335000000000 ] - [ 0.0002163500000000, 0.0000237900000000, 0.0001365600000000 ] - [ 0.0001485900000000, -0.0000664100000000, -0.0000033700000000 ] - [ -0.0014104500000000, -0.0007718900000000, 0.0010454100000000 ] - [ -0.0001817400000000, 0.0001565800000000, 0.0000973000000000 ] - [ 0.0000205500000000, 0.0000864100000000, -0.0002160300000000 ] - [ -0.0001424700000000, 0.0000555000000000, -0.0000605800000000 ] - [ 0.0042525600000000, 0.0000000000000000, -0.0034814800000000 ] - [ -0.0001716100000000, 0.0000000000000000, -0.0002517800000000 ] - [ 0.0000164600000000, 0.0000000000000000, 0.0004657400000000 ] - [ -0.0001833300000000, 0.0000000000000000, -0.0002058500000000 ] - [ 0.0006814500000000, -0.0000861000000000, -0.0001929600000000 ] - [ 0.0006814500000000, 0.0000861000000000, -0.0001929600000000 ] - [ 0.0004594200000000, 0.0002328100000000, -0.0002251100000000 ] - [ 0.0004594200000000, -0.0002328100000000, -0.0002251100000000 ] - [ -0.0000915600000000, -0.0001212200000000, 0.0002925200000000 ] - [ -0.0000915600000000, 0.0001212200000000, 0.0002925200000000 ] - [ -0.0006148300000000, -0.0002535900000000, 0.0001057100000000 ] - [ -0.0006148300000000, 0.0002535900000000, 0.0001057100000000 ] - [ -0.0083466200000000, 0.0000000000000000, 0.0014806600000000 ] - [ -0.0001535500000000, 0.0000000000000000, 0.0001896700000000 ] - [ -0.0008023600000000, 0.0000000000000000, 0.0029094400000000 ] - [ -0.0001505600000000, 0.0000000000000000, 0.0001934100000000 ] - [ -0.0018192900000000, 0.0000000000000000, 0.0012945700000000 ] - [ 0.0001426000000000, 0.0000000000000000, -0.0002123700000000 ] - [ -0.1039279100000000, 0.0000000000000000, -0.0657078500000000 ] - [ 0.0000144000000000, 0.0000000000000000, -0.0001439300000000 ] - [ -0.0035364300000000, 0.0031558800000000, -0.0019798100000000 ] - [ -0.0035364300000000, -0.0031558800000000, -0.0019798100000000 ] - [ -0.0015300000000000, 0.0007847900000000, 0.0002701000000000 ] - [ -0.0015300000000000, -0.0007847900000000, 0.0002701000000000 ] - [ 0.0014418200000000, -0.0027017100000000, -0.0015634700000000 ] - [ 0.0014418200000000, 0.0027017100000000, -0.0015634700000000 ] - [ 0.0001070800000000, -0.0001307000000000, 0.0009441000000000 ] - [ 0.0001070800000000, 0.0001307000000000, 0.0009441000000000 ] - [ 0.0076534800000000, 0.0000000000000000, -0.0019220000000000 ] - [ 0.0006688300000000, 0.0000000000000000, 0.0003613200000000 ] - [ 0.0027371400000000, 0.0000000000000000, 0.0016952800000000 ] - [ 0.0005756800000000, 0.0000000000000000, 0.0001717500000000 ] - [ 0.0008827400000000, 0.0000000000000000, 0.0003350900000000 ] - [ -0.0001202500000000, 0.0000000000000000, 0.0001867500000000 ] - [ -0.0202522500000000, 0.0000000000000000, -0.0427420100000000 ] - [ -0.0000589300000000, 0.0000000000000000, 0.0001418500000000 ] - [ 0.0020232900000000, 0.0000726200000000, 0.0001769300000000 ] - [ 0.0020232900000000, -0.0000726200000000, 0.0001769300000000 ] - [ 0.0008772700000000, 0.0000610600000000, 0.0002254200000000 ] - [ 0.0008772700000000, -0.0000610600000000, 0.0002254200000000 ] - [ -0.0012661900000000, 0.0003750900000000, 0.0001132800000000 ] - [ -0.0012661900000000, -0.0003750900000000, 0.0001132800000000 ] - [ -0.0001185000000000, -0.0000020700000000, -0.0003469700000000 ] - [ -0.0001185000000000, 0.0000020700000000, -0.0003469700000000 ] - [ -0.0067947300000000, 0.0000000000000000, -0.0016179900000000 ] - [ -0.0003973300000000, 0.0000000000000000, -0.0002430700000000 ] - [ -0.0014931200000000, 0.0000000000000000, -0.0000324700000000 ] - [ -0.0003607200000000, 0.0000000000000000, -0.0001405200000000 ] - [ 0.1050455700000000, 0.0000000000000000, 0.0891647400000000 ] - [ 0.0001103000000000, 0.0000000000000000, 0.0003151400000000 ] - [ 0.0003386700000000, 0.0000000000000000, -0.0004245200000000 ] - [ 0.0000414400000000, 0.0000000000000000, 0.0003462800000000 ] - [ 0.0004008600000000, -0.0004899200000000, 0.0010790200000000 ] - [ 0.0004008600000000, 0.0004899200000000, 0.0010790200000000 ] - [ 0.0004045300000000, -0.0005059900000000, -0.0001273500000000 ] - [ 0.0004045300000000, 0.0005059900000000, -0.0001273500000000 ] - [ -0.0001945700000000, 0.0002630100000000, -0.0008788700000000 ] - [ -0.0001945700000000, -0.0002630100000000, -0.0008788700000000 ] - [ -0.0001341400000000, 0.0004178400000000, 0.0005249500000000 ] - [ -0.0001341400000000, -0.0004178400000000, 0.0005249500000000 ] - [ -0.0026787700000000, 0.0000000000000000, 0.0013588200000000 ] - [ -0.0001747500000000, 0.0000000000000000, -0.0003846500000000 ] - [ -0.0003710200000000, 0.0000000000000000, -0.0009615400000000 ] - [ -0.0001229300000000, 0.0000000000000000, -0.0002807800000000 ] - [ 0.0009291100000000, 0.0001726600000000, -0.0010348400000000 ] - [ 0.0001069700000000, 0.0000213800000000, 0.0000082900000000 ] - [ 0.0162354600000000, -0.0047924200000000, 0.0094834200000000 ] - [ 0.0001613300000000, 0.0000502700000000, 0.0000181300000000 ] - [ 0.0003793900000000, -0.0010565600000000, 0.0001183100000000 ] - [ -0.0001525400000000, 0.0034957300000000, 0.0016467300000000 ] - [ 0.0000481400000000, -0.0003572900000000, -0.0001582800000000 ] - [ 0.0002900400000000, 0.0006203300000000, -0.0002219900000000 ] - [ -0.0014742700000000, 0.0026182200000000, 0.0014677700000000 ] - [ -0.0001392700000000, -0.0009432000000000, 0.0000837700000000 ] - [ -0.0000990800000000, 0.0000279200000000, -0.0002378200000000 ] - [ -0.0000009500000000, -0.0001253000000000, -0.0001860100000000 ] - [ -0.0018663600000000, 0.0007894700000000, -0.0000788800000000 ] - [ -0.0001424100000000, 0.0000342100000000, -0.0000681900000000 ] - [ -0.0013637800000000, 0.0000440400000000, -0.0007874200000000 ] - [ -0.0001093400000000, 0.0000036700000000, -0.0000014900000000 ] - [ -0.0001392700000000, 0.0009432000000000, 0.0000837700000000 ] - [ -0.0014742700000000, -0.0026182200000000, 0.0014677700000000 ] - [ -0.0000009500000000, 0.0001253000000000, -0.0001860100000000 ] - [ -0.0000990800000000, -0.0000279200000000, -0.0002378200000000 ] - [ -0.0018663600000000, -0.0007894700000000, -0.0000788800000000 ] - [ -0.0001424100000000, -0.0000342100000000, -0.0000681900000000 ] - [ -0.0013637800000000, -0.0000440400000000, -0.0007874200000000 ] - [ -0.0001093400000000, -0.0000036700000000, -0.0000014900000000 ] - [ 0.0009291100000000, -0.0001726600000000, -0.0010348400000000 ] - [ 0.0001069700000000, -0.0000213800000000, 0.0000082900000000 ] - [ 0.0162354600000000, 0.0047924200000000, 0.0094834200000000 ] - [ 0.0001613300000000, -0.0000502700000000, 0.0000181300000000 ] - [ -0.0001525400000000, -0.0034957300000000, 0.0016467300000000 ] - [ 0.0003793900000000, 0.0010565600000000, 0.0001183100000000 ] - [ 0.0002900400000000, -0.0006203300000000, -0.0002219900000000 ] - [ 0.0000481400000000, 0.0003572900000000, -0.0001582800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000980500000000, -0.0005966200000000, -0.0001415900000000 ] - [ 0.0004850800000000, 0.0006535900000000, 0.0003953500000000 ] - [ -0.0001495200000000, -0.0004415900000000, 0.0000378200000000 ] - [ 0.0001869600000000, 0.0004426000000000, -0.0000755600000000 ] - [ 0.0001649600000000, -0.0007340300000000, 0.0002018200000000 ] - [ 0.0001075200000000, 0.0026606200000000, -0.0006826700000000 ] - [ 0.0000364300000000, -0.0005798300000000, -0.0001086800000000 ] - [ -0.0011398400000000, 0.0002587000000000, 0.0015586700000000 ] - [ -0.0004987800000000, 0.0006342200000000, -0.0003838600000000 ] - [ 0.0000982800000000, -0.0005956900000000, 0.0001444800000000 ] - [ -0.0001844600000000, 0.0004425900000000, 0.0000701300000000 ] - [ 0.0001499600000000, -0.0004420200000000, -0.0000405000000000 ] - [ -0.0000221100000000, 0.0025792200000000, 0.0007711700000000 ] - [ -0.0001664300000000, -0.0007365000000000, -0.0002016100000000 ] - [ 0.0011505700000000, 0.0002542100000000, -0.0015758000000000 ] - [ -0.0000353800000000, -0.0005781900000000, 0.0001079600000000 ] - [ -0.0001606000000000, 0.0027824200000000, -0.0002047600000000 ] - [ -0.0001643400000000, -0.0007050500000000, -0.0002100800000000 ] - [ -0.0001668000000000, 0.0005636400000000, -0.0002137600000000 ] - [ -0.0001645200000000, -0.0004129500000000, -0.0002111300000000 ] - [ 0.0000103000000000, -0.0001135200000000, 0.0000657900000000 ] - [ 0.0003201100000000, -0.0001139800000000, -0.0004839400000000 ] - [ 0.0001941600000000, -0.0000219200000000, -0.0003696600000000 ] - [ 0.0001323600000000, -0.0000189300000000, -0.0000518600000000 ] - [ 0.0003011500000000, -0.0001339300000000, 0.0004095100000000 ] - [ 0.0000294800000000, -0.0001365900000000, 0.0000035200000000 ] - [ -0.0000103900000000, -0.0026111200000000, -0.0002969100000000 ] - [ 0.0003419000000000, -0.0026086700000000, 0.0007345500000000 ] - [ -0.0001382500000000, 0.0026147500000000, 0.0002124500000000 ] - [ -0.0001634700000000, -0.0008151000000000, 0.0002110400000000 ] - [ -0.0001648500000000, 0.0012841000000000, 0.0001943900000000 ] - [ -0.0001637800000000, -0.0005620000000000, 0.0002102800000000 ] - [ 0.0003727800000000, 0.0040317600000000, -0.0002509200000000 ] - [ 0.0003680600000000, -0.0017647200000000, -0.0002272300000000 ] - [ 0.0006207900000000, 0.0863878600000000, 0.0006557300000000 ] - [ 0.0003668000000000, -0.0022416400000000, -0.0002208500000000 ] - [ -0.0023127800000000, -0.0032375300000000, 0.0017759100000000 ] - [ 0.0015992300000000, -0.0032516500000000, -0.0022331400000000 ] - [ -0.0019083600000000, -0.0007295900000000, -0.0014573400000000 ] - [ 0.0011698600000000, -0.0007161900000000, 0.0009999900000000 ] - [ 0.0008719900000000, -0.0027350600000000, -0.0005561700000000 ] - [ -0.0016083700000000, -0.0027385800000000, 0.0010191200000000 ] - [ -0.0001889700000000, -0.0002513600000000, 0.0008374000000000 ] - [ -0.0005473100000000, -0.0002495400000000, -0.0003987800000000 ] - [ 0.0003583600000000, 0.0019510500000000, 0.0002321800000000 ] - [ 0.0003667200000000, -0.0016044100000000, 0.0002236600000000 ] - [ 0.0003637800000000, 0.0015133400000000, 0.0002160000000000 ] - [ 0.0003663700000000, -0.0015284700000000, 0.0002234400000000 ] - [ -0.0002432100000000, -0.0008731000000000, 0.0001846100000000 ] - [ -0.0002406600000000, 0.0005273700000000, 0.0001799300000000 ] - [ -0.0002152700000000, -0.0153358400000000, 0.0002601000000000 ] - [ -0.0002419000000000, 0.0006406700000000, 0.0001772600000000 ] - [ 0.0015045900000000, 0.0017279900000000, -0.0008666700000000 ] - [ -0.0010349300000000, 0.0017438100000000, 0.0012325500000000 ] - [ 0.0009592000000000, 0.0007483400000000, 0.0008445800000000 ] - [ -0.0004752700000000, 0.0007417900000000, -0.0004823300000000 ] - [ -0.0006647700000000, 0.0005320200000000, 0.0000158000000000 ] - [ 0.0011560200000000, 0.0005324300000000, -0.0003770000000000 ] - [ 0.0001538600000000, 0.0000432800000000, -0.0003088800000000 ] - [ 0.0003326000000000, 0.0000421900000000, -0.0000454300000000 ] - [ -0.0002352200000000, -0.0011663600000000, -0.0001805200000000 ] - [ -0.0002423300000000, 0.0005084300000000, -0.0001786200000000 ] - [ -0.0002411800000000, -0.0008584600000000, -0.0001770600000000 ] - [ -0.0002432800000000, 0.0004733600000000, -0.0001788600000000 ] - [ -0.0005304600000000, -0.0791228700000000, -0.0002940300000000 ] - [ -0.0000407000000000, 0.0007097900000000, 0.0003316100000000 ] - [ -0.0000408200000000, -0.0014063400000000, 0.0003448300000000 ] - [ -0.0000411200000000, 0.0005117100000000, 0.0003348300000000 ] - [ 0.0005457100000000, 0.0003646500000000, -0.0008333400000000 ] - [ -0.0004689100000000, 0.0003650300000000, 0.0015059400000000 ] - [ 0.0005306100000000, 0.0003689200000000, 0.0009342400000000 ] - [ -0.0004483700000000, 0.0003604700000000, -0.0002620700000000 ] - [ -0.0002226000000000, 0.0001903900000000, -0.0008266700000000 ] - [ 0.0003066600000000, 0.0001913200000000, 0.0001669800000000 ] - [ -0.0003788000000000, 0.0006548600000000, 0.0000858500000000 ] - [ 0.0004566300000000, 0.0006531800000000, -0.0007618700000000 ] - [ -0.0000345600000000, -0.0006989000000000, -0.0003398800000000 ] - [ -0.0000398000000000, 0.0005356200000000, -0.0003342500000000 ] - [ -0.0000403600000000, -0.0004080700000000, -0.0003285000000000 ] - [ -0.0000392500000000, 0.0004107800000000, -0.0003332000000000 ] - [ -0.0003885100000000, -0.0018209000000000, 0.0014238300000000 ] - [ 0.0001329700000000, 0.0009618100000000, -0.0002815200000000 ] - [ -0.0006177700000000, -0.0016466100000000, -0.0385918400000000 ] - [ 0.0002394800000000, 0.0012385600000000, -0.0002031800000000 ] - [ 0.0005620500000000, 0.0014551100000000, 0.0002265300000000 ] - [ -0.0019243000000000, 0.0022117400000000, 0.0011458000000000 ] - [ 0.0004309700000000, 0.0006582500000000, 0.0004108400000000 ] - [ -0.0004459800000000, -0.0002368500000000, -0.0003414000000000 ] - [ -0.0017701800000000, 0.0017436500000000, 0.0007591100000000 ] - [ 0.0000455800000000, 0.0011282700000000, 0.0000746800000000 ] - [ -0.0001413700000000, -0.0000797900000000, 0.0000014500000000 ] - [ -0.0000116100000000, 0.0003375300000000, 0.0001070900000000 ] - [ 0.0004136700000000, -0.0010558500000000, 0.0001421300000000 ] - [ -0.0002308100000000, 0.0008188000000000, -0.0001709900000000 ] - [ 0.0001522900000000, -0.0008795400000000, 0.0002383000000000 ] - [ -0.0001574500000000, 0.0008114200000000, -0.0002643700000000 ] - [ -0.0000485300000000, 0.0011170700000000, -0.0001284400000000 ] - [ 0.0017747400000000, 0.0017416400000000, -0.0008245700000000 ] - [ 0.0000076900000000, 0.0003288600000000, -0.0001569800000000 ] - [ 0.0001377600000000, -0.0000911600000000, -0.0000491200000000 ] - [ -0.0004057100000000, -0.0010456600000000, -0.0001949700000000 ] - [ 0.0002362600000000, 0.0008318400000000, 0.0001214900000000 ] - [ -0.0001390800000000, -0.0008695100000000, -0.0002843500000000 ] - [ 0.0001638900000000, 0.0008224300000000, 0.0002120000000000 ] - [ 0.0003889700000000, -0.0018331500000000, -0.0013490500000000 ] - [ -0.0001299300000000, 0.0009523200000000, 0.0003354900000000 ] - [ 0.0007042300000000, -0.0016951000000000, 0.0382112200000000 ] - [ -0.0002356800000000, 0.0012263800000000, 0.0002517200000000 ] - [ 0.0018949100000000, 0.0022025300000000, -0.0010911000000000 ] - [ -0.0005694500000000, 0.0014695400000000, -0.0001769100000000 ] - [ 0.0004439600000000, -0.0002220300000000, 0.0003980200000000 ] - [ -0.0004317500000000, 0.0006622400000000, -0.0003563700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000455600000000, -0.0001567100000000, 0.0005701300000000 ] - [ -0.0017468500000000, 0.0016800000000000, 0.0018591600000000 ] - [ -0.0000187200000000, 0.0001256600000000, -0.0005060000000000 ] - [ 0.0003320000000000, -0.0002853900000000, -0.0012324000000000 ] - [ -0.0002208900000000, 0.0004249500000000, 0.0001686300000000 ] - [ -0.0021872100000000, -0.0030010200000000, 0.0001924300000000 ] - [ 0.0002596900000000, -0.0003813200000000, -0.0002259700000000 ] - [ 0.0022431300000000, 0.0012319900000000, -0.0035764500000000 ] - [ -0.0017468500000000, -0.0016800000000000, 0.0018591600000000 ] - [ -0.0000455600000000, 0.0001567100000000, 0.0005701300000000 ] - [ 0.0003320000000000, 0.0002853900000000, -0.0012324000000000 ] - [ -0.0000187200000000, -0.0001256600000000, -0.0005060000000000 ] - [ -0.0021872100000000, 0.0030010200000000, 0.0001924300000000 ] - [ -0.0002208900000000, -0.0004249500000000, 0.0001686300000000 ] - [ 0.0022431300000000, -0.0012319900000000, -0.0035764500000000 ] - [ 0.0002596900000000, 0.0003813200000000, -0.0002259700000000 ] - [ 0.0009727700000000, 0.0000000000000000, 0.0039586700000000 ] - [ -0.0001015200000000, 0.0000000000000000, -0.0000062400000000 ] - [ -0.0009224400000000, 0.0000000000000000, -0.0020024800000000 ] - [ -0.0001964700000000, 0.0000000000000000, -0.0004014500000000 ] - [ 0.0004126900000000, 0.0004237900000000, -0.0000078400000000 ] - [ 0.0004126900000000, -0.0004237900000000, -0.0000078400000000 ] - [ -0.0001151300000000, -0.0003298800000000, -0.0004905400000000 ] - [ -0.0001151300000000, 0.0003298800000000, -0.0004905400000000 ] - [ 0.0002366400000000, 0.0007368300000000, -0.0010038700000000 ] - [ 0.0002366400000000, -0.0007368300000000, -0.0010038700000000 ] - [ 0.0001657900000000, -0.0024164900000000, 0.0026399500000000 ] - [ 0.0001657900000000, 0.0024164900000000, 0.0026399500000000 ] - [ 0.0001880300000000, 0.0000000000000000, 0.0036422000000000 ] - [ -0.0001952400000000, 0.0000000000000000, 0.0002482500000000 ] - [ -0.0017147600000000, 0.0000000000000000, -0.0039738400000000 ] - [ -0.0001534300000000, 0.0000000000000000, 0.0001441800000000 ] - [ 0.0024225200000000, 0.0000000000000000, -0.0132238000000000 ] - [ 0.0006176400000000, 0.0000000000000000, -0.0014298600000000 ] - [ 0.0647996600000000, 0.0000000000000000, 0.3226968800000000 ] - [ 0.0000025800000000, 0.0000000000000000, 0.0011983000000000 ] - [ 0.0015026400000000, 0.0038414900000000, -0.0012052200000000 ] - [ 0.0015026400000000, -0.0038414900000000, -0.0012052200000000 ] - [ -0.0024870200000000, -0.0020061800000000, -0.0024461500000000 ] - [ -0.0024870200000000, 0.0020061800000000, -0.0024461500000000 ] - [ 0.0000291300000000, 0.0001584000000000, 0.0027629900000000 ] - [ 0.0000291300000000, -0.0001584000000000, 0.0027629900000000 ] - [ -0.0006449000000000, 0.0002793700000000, -0.0017891500000000 ] - [ -0.0006449000000000, -0.0002793700000000, -0.0017891500000000 ] - [ -0.0052818500000000, 0.0000000000000000, 0.0036335500000000 ] - [ 0.0005603100000000, 0.0000000000000000, 0.0007059800000000 ] - [ 0.0016602800000000, 0.0000000000000000, -0.0023694700000000 ] - [ 0.0001804700000000, 0.0000000000000000, -0.0002788200000000 ] - [ -0.0011944000000000, 0.0000000000000000, 0.0031832700000000 ] - [ -0.0003264700000000, 0.0000000000000000, 0.0005732900000000 ] - [ 0.0159915800000000, 0.0000000000000000, 0.0073772700000000 ] - [ -0.0000849800000000, 0.0000000000000000, -0.0002550600000000 ] - [ -0.0008573800000000, -0.0020481700000000, 0.0001308300000000 ] - [ -0.0008573800000000, 0.0020481700000000, 0.0001308300000000 ] - [ 0.0010809500000000, 0.0013749700000000, 0.0015668800000000 ] - [ 0.0010809500000000, -0.0013749700000000, 0.0015668800000000 ] - [ 0.0002569300000000, -0.0000649500000000, -0.0008609300000000 ] - [ 0.0002569300000000, 0.0000649500000000, -0.0008609300000000 ] - [ 0.0004925000000000, -0.0000674500000000, 0.0004164700000000 ] - [ 0.0004925000000000, 0.0000674500000000, 0.0004164700000000 ] - [ 0.0060303600000000, 0.0000000000000000, -0.0000328400000000 ] - [ -0.0003236300000000, 0.0000000000000000, -0.0003153000000000 ] - [ -0.0018085600000000, 0.0000000000000000, 0.0009639800000000 ] - [ -0.0001563900000000, 0.0000000000000000, -0.0000329600000000 ] - [ -0.0851371300000000, 0.0000000000000000, -0.4009426200000000 ] - [ -0.0000249200000000, 0.0000000000000000, -0.0004662600000000 ] - [ 0.0007313200000000, 0.0000000000000000, 0.0080154700000000 ] - [ -0.0000536600000000, 0.0000000000000000, 0.0010404200000000 ] - [ -0.0004187600000000, -0.0005946700000000, 0.0010312100000000 ] - [ -0.0004187600000000, 0.0005946700000000, 0.0010312100000000 ] - [ 0.0007817300000000, 0.0011691000000000, 0.0010430800000000 ] - [ 0.0007817300000000, -0.0011691000000000, 0.0010430800000000 ] - [ 0.0005909500000000, -0.0004943100000000, 0.0008966100000000 ] - [ 0.0005909500000000, 0.0004943100000000, 0.0008966100000000 ] - [ -0.0008220200000000, 0.0004255900000000, -0.0017589900000000 ] - [ -0.0008220200000000, -0.0004255900000000, -0.0017589900000000 ] - [ 0.0016493100000000, 0.0000000000000000, -0.0031719400000000 ] - [ -0.0000917000000000, 0.0000000000000000, -0.0006396400000000 ] - [ -0.0006699600000000, 0.0000000000000000, 0.0016578600000000 ] - [ 0.0000112100000000, 0.0000000000000000, -0.0000141600000000 ] - [ -0.0008740500000000, -0.0006192000000000, 0.0063392100000000 ] - [ -0.0000854800000000, -0.0002736800000000, 0.0004398200000000 ] - [ 0.0029478400000000, -0.0149556400000000, 0.0306662100000000 ] - [ 0.0000903600000000, 0.0003692300000000, -0.0004020100000000 ] - [ -0.0006470700000000, -0.0016562400000000, -0.0005853000000000 ] - [ -0.0017046600000000, 0.0028528200000000, -0.0007196200000000 ] - [ 0.0007171100000000, 0.0010759400000000, 0.0009002800000000 ] - [ 0.0004887100000000, -0.0004249100000000, 0.0012463800000000 ] - [ -0.0000404800000000, -0.0006731800000000, -0.0022579700000000 ] - [ 0.0001731700000000, -0.0001045400000000, -0.0006894300000000 ] - [ 0.0000612600000000, 0.0000380900000000, 0.0010237600000000 ] - [ -0.0001850000000000, 0.0003407200000000, 0.0006036900000000 ] - [ 0.0010839900000000, -0.0007471600000000, -0.0000610800000000 ] - [ -0.0001159900000000, 0.0001560200000000, -0.0000833200000000 ] - [ 0.0004557100000000, 0.0000975500000000, 0.0006179900000000 ] - [ 0.0001239500000000, -0.0001606700000000, 0.0000451600000000 ] - [ 0.0001731700000000, 0.0001045400000000, -0.0006894300000000 ] - [ -0.0000404800000000, 0.0006731800000000, -0.0022579700000000 ] - [ -0.0001850000000000, -0.0003407200000000, 0.0006036900000000 ] - [ 0.0000612600000000, -0.0000380900000000, 0.0010237600000000 ] - [ 0.0010839900000000, 0.0007471600000000, -0.0000610800000000 ] - [ -0.0001159900000000, -0.0001560200000000, -0.0000833200000000 ] - [ 0.0004557100000000, -0.0000975500000000, 0.0006179900000000 ] - [ 0.0001239500000000, 0.0001606700000000, 0.0000451600000000 ] - [ -0.0008740500000000, 0.0006192000000000, 0.0063392100000000 ] - [ -0.0000854800000000, 0.0002736800000000, 0.0004398200000000 ] - [ 0.0029478400000000, 0.0149556400000000, 0.0306662100000000 ] - [ 0.0000903600000000, -0.0003692300000000, -0.0004020100000000 ] - [ -0.0017046600000000, -0.0028528200000000, -0.0007196200000000 ] - [ -0.0006470700000000, 0.0016562400000000, -0.0005853000000000 ] - [ 0.0004887100000000, 0.0004249100000000, 0.0012463800000000 ] - [ 0.0007171100000000, -0.0010759400000000, 0.0009002800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000471900000000, 0.0001566700000000, -0.0005743400000000 ] - [ 0.0017484400000000, -0.0016818300000000, -0.0018701300000000 ] - [ 0.0000191600000000, -0.0001256700000000, 0.0005089800000000 ] - [ -0.0003296000000000, 0.0002840000000000, 0.0012374000000000 ] - [ 0.0002214900000000, -0.0004267600000000, -0.0001677900000000 ] - [ 0.0022700300000000, 0.0031089200000000, -0.0001036100000000 ] - [ -0.0002622600000000, 0.0003841600000000, 0.0002253000000000 ] - [ -0.0022589400000000, -0.0012365200000000, 0.0035895600000000 ] - [ 0.0017484400000000, 0.0016818300000000, -0.0018701300000000 ] - [ 0.0000471900000000, -0.0001566700000000, -0.0005743400000000 ] - [ -0.0003296000000000, -0.0002840000000000, 0.0012374000000000 ] - [ 0.0000191600000000, 0.0001256700000000, 0.0005089800000000 ] - [ 0.0022700300000000, -0.0031089200000000, -0.0001036100000000 ] - [ 0.0002214900000000, 0.0004267600000000, -0.0001677900000000 ] - [ -0.0022589400000000, 0.0012365200000000, 0.0035895600000000 ] - [ -0.0002622600000000, -0.0003841600000000, 0.0002253000000000 ] - [ -0.0012455800000000, 0.0000000000000000, -0.0044287700000000 ] - [ -0.0002279400000000, 0.0000000000000000, -0.0004160800000000 ] - [ 0.0005892900000000, 0.0000000000000000, 0.0015851600000000 ] - [ -0.0001328500000000, 0.0000000000000000, -0.0000185200000000 ] - [ -0.0000866400000000, -0.0004255500000000, -0.0004115600000000 ] - [ -0.0000866400000000, 0.0004255500000000, -0.0004115600000000 ] - [ 0.0004450900000000, 0.0003310800000000, 0.0000678600000000 ] - [ 0.0004450900000000, -0.0003310800000000, 0.0000678600000000 ] - [ 0.0000927100000000, -0.0007342400000000, 0.0014304700000000 ] - [ 0.0000927100000000, 0.0007342400000000, 0.0014304700000000 ] - [ 0.0001617800000000, 0.0024189700000000, -0.0022430000000000 ] - [ 0.0001617800000000, -0.0024189700000000, -0.0022430000000000 ] - [ -0.0007551800000000, 0.0000000000000000, -0.0031167100000000 ] - [ -0.0001318700000000, 0.0000000000000000, 0.0001726900000000 ] - [ 0.0013958100000000, 0.0000000000000000, 0.0043978200000000 ] - [ -0.0001745000000000, 0.0000000000000000, 0.0002750800000000 ] - [ -0.0016925700000000, 0.0000000000000000, 0.0127841100000000 ] - [ 0.0001143200000000, 0.0000000000000000, 0.0009844900000000 ] - [ -0.0710801800000000, 0.0000000000000000, -0.3456860300000000 ] - [ 0.0007307800000000, 0.0000000000000000, -0.0016571000000000 ] - [ -0.0022302500000000, -0.0038716200000000, 0.0007768500000000 ] - [ -0.0022302500000000, 0.0038716200000000, 0.0007768500000000 ] - [ 0.0017775600000000, 0.0020205200000000, 0.0020031400000000 ] - [ 0.0017775600000000, -0.0020205200000000, 0.0020031400000000 ] - [ -0.0007564800000000, -0.0001849100000000, -0.0023443800000000 ] - [ -0.0007564800000000, 0.0001849100000000, -0.0023443800000000 ] - [ -0.0000887800000000, -0.0002753400000000, 0.0022481900000000 ] - [ -0.0000887800000000, 0.0002753400000000, 0.0022481900000000 ] - [ 0.0060390900000000, 0.0000000000000000, -0.0031788200000000 ] - [ 0.0001701200000000, 0.0000000000000000, -0.0002563800000000 ] - [ -0.0009374200000000, 0.0000000000000000, 0.0028200300000000 ] - [ 0.0005507400000000, 0.0000000000000000, 0.0007294700000000 ] - [ 0.0007178200000000, 0.0000000000000000, -0.0028279300000000 ] - [ -0.0001454300000000, 0.0000000000000000, -0.0002171900000000 ] - [ -0.0167103600000000, 0.0000000000000000, -0.0070056100000000 ] - [ -0.0003909000000000, 0.0000000000000000, 0.0006150300000000 ] - [ 0.0013334300000000, 0.0020567500000000, 0.0002210100000000 ] - [ 0.0013334300000000, -0.0020567500000000, 0.0002210100000000 ] - [ -0.0006172200000000, -0.0013866900000000, -0.0012178900000000 ] - [ -0.0006172200000000, 0.0013866900000000, -0.0012178900000000 ] - [ 0.0002133900000000, 0.0000712300000000, 0.0005090300000000 ] - [ 0.0002133900000000, -0.0000712300000000, 0.0005090300000000 ] - [ -0.0000163800000000, 0.0000671700000000, -0.0007775800000000 ] - [ -0.0000163800000000, -0.0000671700000000, -0.0007775800000000 ] - [ -0.0065157700000000, 0.0000000000000000, -0.0003391700000000 ] - [ -0.0001502000000000, 0.0000000000000000, -0.0000434700000000 ] - [ 0.0013446000000000, 0.0000000000000000, -0.0013235300000000 ] - [ -0.0003204900000000, 0.0000000000000000, -0.0003262600000000 ] - [ 0.0923846200000000, 0.0000000000000000, 0.4255277900000000 ] - [ -0.0000571000000000, 0.0000000000000000, 0.0011338200000000 ] - [ -0.0008155100000000, 0.0000000000000000, -0.0073628800000000 ] - [ -0.0000292400000000, 0.0000000000000000, -0.0003811600000000 ] - [ 0.0005015300000000, 0.0005982800000000, -0.0003801400000000 ] - [ 0.0005015300000000, -0.0005982800000000, -0.0003801400000000 ] - [ -0.0007081100000000, -0.0011738600000000, -0.0003779100000000 ] - [ -0.0007081100000000, 0.0011738600000000, -0.0003779100000000 ] - [ -0.0005098700000000, 0.0004944100000000, -0.0015656100000000 ] - [ -0.0005098700000000, -0.0004944100000000, -0.0015656100000000 ] - [ 0.0009099100000000, -0.0004243300000000, 0.0011101100000000 ] - [ 0.0009099100000000, 0.0004243300000000, 0.0011101100000000 ] - [ -0.0017346700000000, 0.0000000000000000, 0.0025081000000000 ] - [ 0.0000113500000000, 0.0000000000000000, -0.0000237700000000 ] - [ 0.0005911300000000, 0.0000000000000000, -0.0023241700000000 ] - [ -0.0000919100000000, 0.0000000000000000, -0.0006493600000000 ] - [ 0.0008797300000000, 0.0006370700000000, -0.0062770900000000 ] - [ 0.0000854200000000, 0.0002799600000000, -0.0003888000000000 ] - [ -0.0029872800000000, 0.0154967500000000, -0.0313965500000000 ] - [ -0.0000908600000000, -0.0003668600000000, 0.0004579500000000 ] - [ 0.0006482700000000, 0.0016628400000000, 0.0006405300000000 ] - [ 0.0017149600000000, -0.0028843500000000, 0.0007584000000000 ] - [ -0.0007224000000000, -0.0010871800000000, -0.0008512300000000 ] - [ -0.0004931000000000, 0.0004231900000000, -0.0011960900000000 ] - [ 0.0000282400000000, 0.0007069900000000, 0.0022246300000000 ] - [ -0.0001743300000000, 0.0001014800000000, 0.0006401100000000 ] - [ -0.0000587100000000, -0.0000369200000000, -0.0010829800000000 ] - [ 0.0001859100000000, -0.0003365800000000, -0.0006606700000000 ] - [ -0.0010843700000000, 0.0007438600000000, 0.0000042000000000 ] - [ 0.0001182100000000, -0.0001624700000000, 0.0000292200000000 ] - [ -0.0004537800000000, -0.0001039100000000, -0.0006711700000000 ] - [ -0.0001231000000000, 0.0001566100000000, -0.0000997500000000 ] - [ -0.0001743300000000, -0.0001014800000000, 0.0006401100000000 ] - [ 0.0000282400000000, -0.0007069900000000, 0.0022246300000000 ] - [ 0.0001859100000000, 0.0003365800000000, -0.0006606700000000 ] - [ -0.0000587100000000, 0.0000369200000000, -0.0010829800000000 ] - [ -0.0010843700000000, -0.0007438600000000, 0.0000042000000000 ] - [ 0.0001182100000000, 0.0001624700000000, 0.0000292200000000 ] - [ -0.0004537800000000, 0.0001039100000000, -0.0006711700000000 ] - [ -0.0001231000000000, -0.0001566100000000, -0.0000997500000000 ] - [ 0.0008797300000000, -0.0006370700000000, -0.0062770900000000 ] - [ 0.0000854200000000, -0.0002799600000000, -0.0003888000000000 ] - [ -0.0029872800000000, -0.0154967500000000, -0.0313965500000000 ] - [ -0.0000908600000000, 0.0003668600000000, 0.0004579500000000 ] - [ 0.0017149600000000, 0.0028843500000000, 0.0007584000000000 ] - [ 0.0006482700000000, -0.0016628400000000, 0.0006405300000000 ] - [ -0.0004931000000000, -0.0004231900000000, -0.0011960900000000 ] - [ -0.0007224000000000, 0.0010871800000000, -0.0008512300000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001470200000000, -0.0001820700000000, 0.0000180300000000 ] - [ -0.0002467700000000, 0.0000511200000000, 0.0000572400000000 ] - [ -0.0001474500000000, -0.0003229600000000, -0.0000592900000000 ] - [ -0.0032574100000000, 0.0026178700000000, 0.0002995200000000 ] - [ 0.0000880700000000, -0.0001427400000000, 0.0000187600000000 ] - [ 0.0043899200000000, 0.0011656300000000, -0.0049867600000000 ] - [ 0.0001233900000000, -0.0002029900000000, 0.0000036900000000 ] - [ 0.0005354300000000, 0.0004881800000000, -0.0013642800000000 ] - [ -0.0001800400000000, 0.0001232700000000, 0.0000934000000000 ] - [ -0.0001909500000000, 0.0000003300000000, 0.0000049000000000 ] - [ -0.0024495100000000, -0.0024770400000000, -0.0000585900000000 ] - [ -0.0004672800000000, -0.0000381900000000, 0.0000448800000000 ] - [ 0.0002764500000000, 0.0012657500000000, 0.0004047200000000 ] - [ 0.0003024900000000, -0.0005367000000000, 0.0003101400000000 ] - [ 0.0004045300000000, -0.0001297600000000, 0.0002156200000000 ] - [ 0.0003183200000000, -0.0002828700000000, -0.0003342800000000 ] - [ -0.0002128200000000, 0.0002441500000000, 0.0002532500000000 ] - [ -0.0001327200000000, -0.0001705800000000, -0.0001854500000000 ] - [ -0.0041073300000000, 0.0032292300000000, -0.0025122700000000 ] - [ -0.0001666000000000, -0.0005035900000000, -0.0001984600000000 ] - [ -0.0000509000000000, -0.0000720600000000, -0.0002977100000000 ] - [ -0.0006197700000000, 0.0000119300000000, 0.0000828300000000 ] - [ -0.0000862900000000, -0.0001848400000000, -0.0000930600000000 ] - [ -0.0004745400000000, 0.0000845100000000, -0.0005805200000000 ] - [ 0.0004455900000000, -0.0003786200000000, 0.0000269100000000 ] - [ 0.0024125500000000, -0.0013943700000000, -0.0003441900000000 ] - [ 0.0003368800000000, -0.0000162200000000, 0.0002887600000000 ] - [ 0.0004832200000000, -0.0000380800000000, 0.0003443500000000 ] - [ -0.0006287400000000, -0.0005227100000000, -0.0031221900000000 ] - [ -0.0001817800000000, -0.0000885300000000, 0.0002441900000000 ] - [ -0.0001095400000000, 0.0001987100000000, 0.0027536100000000 ] - [ -0.0001803700000000, -0.0001303000000000, 0.0002069300000000 ] - [ 0.1212972000000000, 0.0847649200000000, -0.0489405500000000 ] - [ 0.0008476800000000, -0.0008673000000000, -0.0004452300000000 ] - [ 0.0010951600000000, 0.0004840600000000, 0.0008633800000000 ] - [ 0.0005769800000000, -0.0004027800000000, -0.0001418400000000 ] - [ 0.0004492600000000, -0.0007800900000000, -0.0011131300000000 ] - [ 0.0030858200000000, 0.0015040400000000, -0.0026345400000000 ] - [ 0.0005292400000000, -0.0020349000000000, 0.0007476000000000 ] - [ 0.0015863600000000, 0.0022941900000000, 0.0008187500000000 ] - [ -0.0006443500000000, 0.0001389800000000, 0.0005477200000000 ] - [ -0.0011558300000000, -0.0006593200000000, 0.0004812300000000 ] - [ -0.0011907700000000, 0.0000046400000000, 0.0001192600000000 ] - [ -0.0046712400000000, -0.0064578200000000, 0.0015625600000000 ] - [ -0.0059713800000000, 0.0008634300000000, -0.0008115900000000 ] - [ 0.0000842100000000, -0.0007208900000000, 0.0003953700000000 ] - [ -0.0011260700000000, 0.0007074800000000, 0.0017677600000000 ] - [ 0.0000346700000000, -0.0005675700000000, -0.0000260500000000 ] - [ 0.0281450200000000, 0.0374040500000000, -0.0177606500000000 ] - [ -0.0004974000000000, 0.0001789800000000, 0.0002229300000000 ] - [ -0.0008191500000000, -0.0000934900000000, -0.0001164500000000 ] - [ -0.0003452900000000, 0.0000979600000000, 0.0001630400000000 ] - [ -0.0002586200000000, 0.0000274400000000, 0.0002811500000000 ] - [ -0.0021317100000000, 0.0003919100000000, -0.0000739100000000 ] - [ -0.0002761800000000, 0.0004118600000000, 0.0000060300000000 ] - [ -0.0010448800000000, -0.0002563900000000, 0.0003541600000000 ] - [ 0.0004309600000000, 0.0000040600000000, -0.0002455900000000 ] - [ 0.0007832500000000, 0.0000832100000000, -0.0002168500000000 ] - [ 0.0008338900000000, 0.0002245800000000, -0.0000959000000000 ] - [ 0.0032831200000000, 0.0008193300000000, -0.0004785800000000 ] - [ 0.0045933500000000, -0.0012181800000000, -0.0016256500000000 ] - [ -0.0000602500000000, 0.0002569200000000, -0.0002627200000000 ] - [ 0.0007121000000000, -0.0003753900000000, -0.0003148000000000 ] - [ -0.0000769500000000, 0.0002281700000000, -0.0000731200000000 ] - [ -0.0009745900000000, -0.0003907700000000, -0.0005459300000000 ] - [ -0.0001485500000000, 0.0001317400000000, 0.0002438600000000 ] - [ -0.0162240300000000, -0.0005760400000000, 0.0032202600000000 ] - [ -0.0002032200000000, 0.0002376800000000, 0.0004185300000000 ] - [ -0.0003356400000000, 0.0005667200000000, 0.0009804800000000 ] - [ 0.0001884400000000, -0.0019040900000000, 0.0020373800000000 ] - [ -0.0000045200000000, 0.0004319500000000, -0.0003910800000000 ] - [ -0.0002470500000000, -0.0004464900000000, -0.0001623600000000 ] - [ 0.0001732300000000, -0.0000441500000000, -0.0001557300000000 ] - [ 0.0015229000000000, 0.0017779400000000, -0.0003606500000000 ] - [ 0.0000383600000000, 0.0000102800000000, -0.0005170600000000 ] - [ 0.0001363600000000, 0.0001398700000000, -0.0002691900000000 ] - [ 0.0013258800000000, -0.0001448000000000, -0.0007881700000000 ] - [ 0.0000700600000000, 0.0001612600000000, -0.0004507200000000 ] - [ 0.0018294500000000, -0.0004089500000000, -0.0014067100000000 ] - [ 0.0001033500000000, 0.0002341900000000, -0.0002120100000000 ] - [ -0.1248780500000000, -0.1177053200000000, 0.0716168500000000 ] - [ -0.0000503200000000, 0.0003949500000000, -0.0000060800000000 ] - [ -0.0002518200000000, -0.0002298200000000, -0.0002058400000000 ] - [ -0.0000407400000000, 0.0002326300000000, -0.0000527800000000 ] - [ 0.0000260100000000, 0.0004353800000000, 0.0002958100000000 ] - [ -0.0003388000000000, -0.0009394500000000, 0.0006074200000000 ] - [ 0.0000251700000000, 0.0008536900000000, 0.0000593500000000 ] - [ -0.0003355400000000, -0.0018197900000000, -0.0013418100000000 ] - [ 0.0000713200000000, -0.0002439000000000, -0.0002188600000000 ] - [ 0.0000737700000000, 0.0002737100000000, -0.0001239600000000 ] - [ -0.0000319800000000, -0.0002499000000000, 0.0000353800000000 ] - [ -0.0000245200000000, 0.0021965700000000, 0.0003679200000000 ] - [ 0.0022352000000000, -0.0010863600000000, 0.0012624600000000 ] - [ 0.0001641900000000, 0.0004119900000000, -0.0002131900000000 ] - [ 0.0003542000000000, -0.0002213500000000, -0.0003072900000000 ] - [ 0.0001148100000000, 0.0002104300000000, 0.0000010900000000 ] - [ 0.0000336000000000, 0.0000414600000000, -0.0000925600000000 ] - [ 0.0003779800000000, 0.0003844600000000, -0.0006507300000000 ] - [ 0.0001519500000000, 0.0001183600000000, -0.0000496300000000 ] - [ 0.0062406600000000, 0.0059026900000000, 0.0024376300000000 ] - [ 0.0020365900000000, -0.0000053200000000, 0.0006373200000000 ] - [ 0.0001588800000000, 0.0003737800000000, 0.0000599800000000 ] - [ 0.0002661400000000, -0.0004410000000000, -0.0004093000000000 ] - [ 0.0001843200000000, 0.0003410700000000, 0.0000870600000000 ] - [ -0.0162105300000000, -0.0086349400000000, 0.0006302600000000 ] - [ -0.0004269000000000, 0.0005982200000000, 0.0001566600000000 ] - [ -0.0000233000000000, -0.0003582400000000, -0.0004707400000000 ] - [ -0.0001623200000000, 0.0002033500000000, 0.0000753000000000 ] - [ -0.0001015800000000, 0.0004316500000000, 0.0003372800000000 ] - [ -0.0004847600000000, -0.0004152300000000, 0.0005667900000000 ] - [ -0.0004775100000000, 0.0017233100000000, -0.0012589600000000 ] - [ -0.0001037200000000, -0.0006749900000000, 0.0000378400000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001449400000000, 0.0001800900000000, -0.0000184500000000 ] - [ 0.0002425600000000, -0.0000507300000000, -0.0000548500000000 ] - [ 0.0001452700000000, 0.0003204200000000, 0.0000591600000000 ] - [ 0.0032560800000000, -0.0026276400000000, -0.0003027400000000 ] - [ -0.0000876800000000, 0.0001386400000000, -0.0000198100000000 ] - [ -0.0043300200000000, -0.0010936800000000, 0.0047726300000000 ] - [ -0.0001237400000000, 0.0001995400000000, -0.0000028700000000 ] - [ -0.0005195700000000, -0.0004740600000000, 0.0013617600000000 ] - [ 0.0001753400000000, -0.0001209400000000, -0.0000920900000000 ] - [ 0.0001893600000000, -0.0000018300000000, -0.0000039800000000 ] - [ 0.0024454600000000, 0.0024877400000000, 0.0000567000000000 ] - [ 0.0004634600000000, 0.0000345200000000, -0.0000458500000000 ] - [ -0.0002587300000000, -0.0012568100000000, -0.0004179300000000 ] - [ -0.0003022100000000, 0.0005306600000000, -0.0003075400000000 ] - [ -0.0003866400000000, 0.0001172700000000, -0.0002022700000000 ] - [ -0.0003168800000000, 0.0002805500000000, 0.0003316300000000 ] - [ -0.0001123400000000, -0.0002426000000000, -0.0006688400000000 ] - [ -0.0001969900000000, 0.0001670000000000, -0.0002350300000000 ] - [ 0.0037909300000000, -0.0032115200000000, 0.0020775500000000 ] - [ -0.0001635500000000, 0.0004961200000000, -0.0002208300000000 ] - [ 0.0003771100000000, 0.0000735800000000, -0.0001233400000000 ] - [ 0.0009435800000000, -0.0000166700000000, -0.0004990300000000 ] - [ 0.0004129100000000, 0.0001836400000000, -0.0003271800000000 ] - [ 0.0007971700000000, -0.0000871500000000, 0.0001557000000000 ] - [ -0.0001195400000000, 0.0003519600000000, 0.0003973500000000 ] - [ -0.0020556700000000, 0.0013650400000000, 0.0007421200000000 ] - [ -0.0000083800000000, 0.0000147600000000, 0.0001332700000000 ] - [ -0.0001543300000000, 0.0000408700000000, 0.0000799700000000 ] - [ 0.0002833400000000, 0.0005265100000000, 0.0035502100000000 ] - [ -0.0001472000000000, 0.0000863400000000, 0.0001773400000000 ] - [ -0.0002469100000000, -0.0001946500000000, -0.0023343300000000 ] - [ -0.0001484400000000, 0.0001296700000000, 0.0002146200000000 ] - [ -0.1203366800000000, -0.0867094600000000, 0.0495135800000000 ] - [ -0.0001163900000000, 0.0008534000000000, -0.0000097900000000 ] - [ -0.0003772300000000, -0.0004722900000000, -0.0013060800000000 ] - [ 0.0001528500000000, 0.0003978400000000, -0.0003106400000000 ] - [ -0.0012011400000000, 0.0007756600000000, 0.0006480500000000 ] - [ -0.0038091800000000, -0.0014963100000000, 0.0021763800000000 ] - [ -0.0012786900000000, 0.0020225000000000, -0.0011926300000000 ] - [ -0.0023232300000000, -0.0022842600000000, -0.0012664800000000 ] - [ -0.0000846600000000, -0.0001399300000000, -0.0000881200000000 ] - [ 0.0004233200000000, 0.0006544800000000, -0.0000239900000000 ] - [ 0.0004741900000000, -0.0000176100000000, 0.0003314500000000 ] - [ 0.0039217500000000, 0.0064152800000000, -0.0010916100000000 ] - [ 0.0066694800000000, -0.0008594900000000, 0.0012742100000000 ] - [ 0.0006445900000000, 0.0007110800000000, 0.0000581000000000 ] - [ 0.0018666700000000, -0.0007000400000000, -0.0013354100000000 ] - [ 0.0006917200000000, 0.0005601700000000, 0.0004792000000000 ] - [ -0.0295335800000000, -0.0382833300000000, 0.0185269300000000 ] - [ 0.0000241400000000, -0.0001757800000000, 0.0001366400000000 ] - [ 0.0003511100000000, 0.0000906500000000, 0.0004717300000000 ] - [ -0.0001309500000000, -0.0000963900000000, 0.0001947600000000 ] - [ 0.0007382400000000, -0.0000199800000000, 0.0000874300000000 ] - [ 0.0025916300000000, -0.0003919100000000, 0.0004294100000000 ] - [ 0.0007561800000000, -0.0004044900000000, 0.0003467400000000 ] - [ 0.0015177000000000, 0.0002506300000000, 0.0000015700000000 ] - [ 0.0000447400000000, -0.0000049000000000, -0.0001144200000000 ] - [ -0.0003092400000000, -0.0000819400000000, -0.0001425000000000 ] - [ -0.0003689300000000, -0.0002238900000000, -0.0002617000000000 ] - [ -0.0027913800000000, -0.0008108300000000, 0.0001158500000000 ] - [ -0.0050374100000000, 0.0012033200000000, 0.0012458600000000 ] - [ -0.0004134600000000, -0.0002544200000000, -0.0000957500000000 ] - [ -0.0011990400000000, 0.0003712500000000, -0.0000402500000000 ] - [ -0.0003997200000000, -0.0002263400000000, -0.0002862500000000 ] - [ 0.0008895900000000, 0.0003852000000000, 0.0012084600000000 ] - [ 0.0000649700000000, -0.0001305200000000, 0.0004168200000000 ] - [ 0.0162399300000000, 0.0007481500000000, -0.0027137200000000 ] - [ 0.0001190000000000, -0.0002346600000000, 0.0002420200000000 ] - [ 0.0004256300000000, -0.0005652000000000, -0.0003143300000000 ] - [ -0.0001134700000000, 0.0019154500000000, -0.0013788700000000 ] - [ 0.0000888400000000, -0.0004316700000000, 0.0010497200000000 ] - [ 0.0003280200000000, 0.0004444500000000, 0.0008225400000000 ] - [ -0.0000997300000000, 0.0000473800000000, -0.0005049600000000 ] - [ -0.0014314800000000, -0.0017661000000000, -0.0002984200000000 ] - [ 0.0000404100000000, -0.0000093400000000, -0.0001482000000000 ] - [ -0.0000575000000000, -0.0001392800000000, -0.0003954300000000 ] - [ -0.0013960700000000, 0.0001445500000000, 0.0001162000000000 ] - [ -0.0001513900000000, -0.0001589300000000, -0.0002098300000000 ] - [ -0.0019174800000000, 0.0004069900000000, 0.0007610800000000 ] - [ -0.0001841800000000, -0.0002321800000000, -0.0004484100000000 ] - [ 0.1253216800000000, 0.1200559400000000, -0.0725599600000000 ] - [ 0.0000497600000000, -0.0003848300000000, 0.0000580800000000 ] - [ 0.0002505600000000, 0.0002268900000000, 0.0002520800000000 ] - [ 0.0000409600000000, -0.0002240600000000, 0.0001023600000000 ] - [ -0.0000216500000000, -0.0004306600000000, -0.0002361000000000 ] - [ 0.0003390700000000, 0.0009388000000000, -0.0005524900000000 ] - [ -0.0000222400000000, -0.0008514000000000, -0.0000045900000000 ] - [ 0.0003424500000000, 0.0018143100000000, 0.0013969600000000 ] - [ -0.0000753700000000, 0.0002446700000000, 0.0001636400000000 ] - [ -0.0000741100000000, -0.0002713800000000, 0.0000684100000000 ] - [ 0.0000147700000000, 0.0002579500000000, -0.0000891800000000 ] - [ 0.0000201800000000, -0.0021770600000000, -0.0004222800000000 ] - [ -0.0022283700000000, 0.0010723400000000, -0.0013141700000000 ] - [ -0.0001643500000000, -0.0004101100000000, 0.0001594700000000 ] - [ -0.0003537500000000, 0.0002132900000000, 0.0002575000000000 ] - [ -0.0001156000000000, -0.0002072600000000, -0.0000571400000000 ] - [ -0.0000372200000000, -0.0000461300000000, 0.0000409500000000 ] - [ -0.0003777600000000, -0.0003815600000000, 0.0005915600000000 ] - [ -0.0001547500000000, -0.0001151600000000, -0.0000051000000000 ] - [ -0.0061611100000000, -0.0058288000000000, -0.0024424800000000 ] - [ -0.0020335900000000, 0.0000027900000000, -0.0006974000000000 ] - [ -0.0001581800000000, -0.0003673700000000, -0.0001131500000000 ] - [ -0.0002691600000000, 0.0004377600000000, 0.0003547500000000 ] - [ -0.0001828400000000, -0.0003369700000000, -0.0001428400000000 ] - [ 0.0162750100000000, 0.0088432400000000, -0.0006476000000000 ] - [ 0.0004225700000000, -0.0005927300000000, -0.0000994000000000 ] - [ 0.0000230500000000, 0.0003533700000000, 0.0005147000000000 ] - [ 0.0001580700000000, -0.0001995900000000, -0.0000188700000000 ] - [ 0.0001074700000000, -0.0004336600000000, -0.0002809300000000 ] - [ 0.0004801400000000, 0.0004185300000000, -0.0005144400000000 ] - [ 0.0004883700000000, -0.0017180300000000, 0.0013122300000000 ] - [ 0.0001047900000000, 0.0006733300000000, 0.0000154700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002324600000000, -0.0007802500000000, -0.0000768000000000 ] - [ 0.0002654800000000, 0.0009713500000000, 0.0005386600000000 ] - [ -0.0001717000000000, -0.0011642700000000, -0.0000461800000000 ] - [ 0.0002783800000000, 0.0031789800000000, -0.0005464100000000 ] - [ 0.0001426400000000, -0.0012158600000000, -0.0001608100000000 ] - [ 0.0002590600000000, 0.0025342100000000, -0.0006230800000000 ] - [ 0.0000614600000000, -0.0009860600000000, 0.0002752500000000 ] - [ 0.0004684100000000, 0.0025875000000000, -0.0015149900000000 ] - [ -0.0002892800000000, 0.0003978300000000, 0.0000133200000000 ] - [ 0.0002661300000000, -0.0005752900000000, 0.0003945600000000 ] - [ -0.0021710600000000, -0.0009702500000000, -0.0000280100000000 ] - [ 0.0002577400000000, -0.0011216200000000, -0.0003574500000000 ] - [ 0.0022079400000000, 0.0001110600000000, -0.0034470700000000 ] - [ -0.0004293000000000, -0.0015727900000000, 0.0005409800000000 ] - [ 0.0013974000000000, -0.0007668800000000, 0.0018581200000000 ] - [ -0.0000088600000000, -0.0007985000000000, -0.0005833600000000 ] - [ -0.0000987300000000, 0.0007904700000000, 0.0000901000000000 ] - [ -0.0001717500000000, -0.0006635300000000, -0.0001512800000000 ] - [ 0.0010424600000000, 0.0040262000000000, -0.0006526900000000 ] - [ -0.0002501200000000, -0.0013366000000000, -0.0002804700000000 ] - [ 0.0000284300000000, -0.0003067400000000, -0.0005142500000000 ] - [ 0.0003007900000000, 0.0001812100000000, 0.0002948700000000 ] - [ 0.0000323300000000, -0.0004002500000000, 0.0001815400000000 ] - [ -0.0000797600000000, 0.0001956300000000, -0.0007822600000000 ] - [ 0.0001014600000000, -0.0046863400000000, 0.0010623700000000 ] - [ -0.0006362500000000, 0.0052900100000000, 0.0015736000000000 ] - [ 0.0003918200000000, -0.0003606600000000, 0.0000809600000000 ] - [ -0.0000634700000000, 0.0002150800000000, 0.0010484900000000 ] - [ -0.0003299300000000, 0.0032205300000000, -0.0013772300000000 ] - [ -0.0001243000000000, -0.0014003000000000, 0.0002805500000000 ] - [ -0.0018040200000000, 0.0014475600000000, 0.0023385800000000 ] - [ -0.0001122700000000, -0.0009218600000000, 0.0001650400000000 ] - [ 0.0835845300000000, 0.2787227900000000, -0.1035011800000000 ] - [ 0.0008000400000000, -0.0051489100000000, -0.0009567800000000 ] - [ 0.0001042200000000, 0.0028544200000000, 0.0015188500000000 ] - [ 0.0003697800000000, -0.0025520400000000, 0.0002091400000000 ] - [ -0.0027090200000000, -0.0023575000000000, -0.0036332300000000 ] - [ 0.0062553100000000, -0.0016707400000000, 0.0061904400000000 ] - [ -0.0012116000000000, -0.0036092500000000, 0.0016426000000000 ] - [ 0.0024030900000000, 0.0005386400000000, -0.0013422700000000 ] - [ -0.0002872500000000, -0.0009234900000000, 0.0005875200000000 ] - [ -0.0006980300000000, 0.0000416800000000, 0.0006736300000000 ] - [ 0.0013325100000000, -0.0039448900000000, 0.0001727800000000 ] - [ -0.0048530300000000, -0.0051396700000000, -0.0008773900000000 ] - [ -0.0004884200000000, 0.0037126000000000, -0.0001837200000000 ] - [ 0.0003160100000000, -0.0032258900000000, 0.0004671000000000 ] - [ 0.0006858900000000, 0.0026033400000000, 0.0014699400000000 ] - [ 0.0001818700000000, -0.0022442000000000, -0.0000414700000000 ] - [ 0.0144820600000000, -0.0015974300000000, -0.0071540600000000 ] - [ -0.0004519100000000, 0.0013085100000000, 0.0003546300000000 ] - [ -0.0001377900000000, -0.0008884100000000, -0.0002937600000000 ] - [ -0.0002474100000000, 0.0008187000000000, 0.0000434800000000 ] - [ 0.0012239300000000, 0.0014084400000000, 0.0017187500000000 ] - [ -0.0029239300000000, 0.0033596900000000, -0.0040456000000000 ] - [ 0.0007219100000000, 0.0011838900000000, -0.0008145100000000 ] - [ -0.0013267900000000, 0.0001168500000000, 0.0019136800000000 ] - [ 0.0002448400000000, 0.0002485900000000, -0.0002328300000000 ] - [ 0.0003118500000000, -0.0000840000000000, -0.0003733200000000 ] - [ -0.0006051900000000, 0.0008363000000000, -0.0001245300000000 ] - [ 0.0027309000000000, 0.0006266500000000, 0.0000271100000000 ] - [ 0.0001304900000000, -0.0019464000000000, -0.0001581600000000 ] - [ -0.0001724900000000, 0.0009762100000000, -0.0002736900000000 ] - [ -0.0006796200000000, -0.0009889000000000, -0.0005959300000000 ] - [ -0.0001261800000000, 0.0007519800000000, -0.0000918200000000 ] - [ -0.0002087800000000, -0.0018205200000000, -0.0002819400000000 ] - [ -0.0000605900000000, 0.0009516600000000, 0.0000488800000000 ] - [ 0.0047241900000000, -0.0015808400000000, -0.0148475400000000 ] - [ -0.0000885700000000, 0.0012258400000000, 0.0006930100000000 ] - [ 0.0010850400000000, 0.0014606100000000, 0.0019875400000000 ] - [ -0.0034626400000000, 0.0022129800000000, -0.0025554700000000 ] - [ 0.0003956900000000, 0.0006620400000000, -0.0007531000000000 ] - [ -0.0005814100000000, -0.0002335600000000, 0.0007483200000000 ] - [ -0.0009061500000000, 0.0011226100000000, -0.0002262500000000 ] - [ 0.0026770700000000, 0.0017415300000000, 0.0003713200000000 ] - [ -0.0000885000000000, 0.0003339300000000, -0.0006688700000000 ] - [ 0.0000659800000000, -0.0000885500000000, -0.0003610000000000 ] - [ 0.0000019800000000, -0.0008709300000000, -0.0002189300000000 ] - [ -0.0000345500000000, 0.0008117000000000, -0.0004806100000000 ] - [ 0.0007579900000000, -0.0010459500000000, -0.0010803500000000 ] - [ -0.0000021000000000, 0.0008201900000000, -0.0001688800000000 ] - [ -0.1152293700000000, -0.3409643800000000, 0.1391840200000000 ] - [ 0.0003872700000000, 0.0027610100000000, -0.0004185300000000 ] - [ -0.0002308100000000, -0.0016721900000000, -0.0002965800000000 ] - [ 0.0002256700000000, 0.0013992000000000, -0.0004147500000000 ] - [ 0.0008518100000000, 0.0017530700000000, 0.0011122500000000 ] - [ -0.0018148600000000, -0.0015413000000000, -0.0018624500000000 ] - [ 0.0004341200000000, 0.0017566600000000, 0.0001269900000000 ] - [ -0.0009398400000000, -0.0015382200000000, 0.0007347700000000 ] - [ -0.0002730800000000, 0.0001826700000000, 0.0002030600000000 ] - [ 0.0002478200000000, 0.0001698300000000, -0.0003801200000000 ] - [ -0.0021812000000000, 0.0019533500000000, -0.0001686900000000 ] - [ 0.0002603800000000, 0.0019362100000000, 0.0007651200000000 ] - [ 0.0010768900000000, -0.0018198900000000, 0.0010293000000000 ] - [ -0.0004116300000000, 0.0017884600000000, -0.0005509500000000 ] - [ 0.0002153600000000, -0.0008679400000000, -0.0001638000000000 ] - [ -0.0002104100000000, 0.0010479500000000, -0.0001980000000000 ] - [ 0.0000452500000000, 0.0007151900000000, -0.0001447500000000 ] - [ 0.0003829000000000, -0.0003024300000000, -0.0006941600000000 ] - [ 0.0001192200000000, 0.0018268700000000, -0.0004611100000000 ] - [ 0.0058732300000000, 0.0025296300000000, 0.0025143200000000 ] - [ -0.0000072700000000, -0.0021681300000000, -0.0002693900000000 ] - [ 0.0003694700000000, 0.0016886100000000, 0.0003881600000000 ] - [ -0.0004425000000000, -0.0016920700000000, -0.0006302900000000 ] - [ 0.0003380200000000, 0.0012127600000000, 0.0002517200000000 ] - [ 0.0086600800000000, 0.0478075800000000, -0.0113687200000000 ] - [ -0.0005980200000000, 0.0033229800000000, 0.0008071700000000 ] - [ 0.0003529300000000, -0.0014038500000000, -0.0014381800000000 ] - [ -0.0002041500000000, 0.0012363700000000, 0.0002304000000000 ] - [ 0.0006704100000000, 0.0000939300000000, 0.0009605500000000 ] - [ -0.0017169200000000, 0.0020407300000000, -0.0018503000000000 ] - [ 0.0004152400000000, 0.0020594700000000, -0.0015019900000000 ] - [ -0.0004299300000000, 0.0000779700000000, 0.0004087200000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002324600000000, 0.0007781500000000, 0.0000778600000000 ] - [ -0.0002660400000000, -0.0009692600000000, -0.0005401900000000 ] - [ 0.0001723800000000, 0.0011644200000000, 0.0000450300000000 ] - [ -0.0002818300000000, -0.0031690500000000, 0.0005492900000000 ] - [ -0.0001446600000000, 0.0012174000000000, 0.0001633600000000 ] - [ -0.0002246500000000, -0.0025287600000000, 0.0005702800000000 ] - [ -0.0000621100000000, 0.0009838700000000, -0.0002769000000000 ] - [ -0.0004683400000000, -0.0025753200000000, 0.0015215500000000 ] - [ 0.0002890700000000, -0.0004038600000000, -0.0000126300000000 ] - [ -0.0002661600000000, 0.0005761100000000, -0.0003948600000000 ] - [ 0.0021665400000000, 0.0009553000000000, 0.0000271600000000 ] - [ -0.0002563500000000, 0.0011219700000000, 0.0003567900000000 ] - [ -0.0022211300000000, -0.0001381600000000, 0.0034678800000000 ] - [ 0.0004272900000000, 0.0015724500000000, -0.0005387800000000 ] - [ -0.0013926400000000, 0.0007545100000000, -0.0018605500000000 ] - [ 0.0000069900000000, 0.0007987800000000, 0.0005820400000000 ] - [ -0.0002289700000000, -0.0007931400000000, -0.0005145600000000 ] - [ -0.0001578400000000, 0.0006611100000000, -0.0002700700000000 ] - [ -0.0013261100000000, -0.0040607200000000, 0.0002482600000000 ] - [ -0.0000804500000000, 0.0013346500000000, -0.0001420700000000 ] - [ 0.0002988000000000, 0.0003010100000000, 0.0000951500000000 ] - [ 0.0000273500000000, -0.0001786900000000, -0.0007138800000000 ] - [ 0.0002954300000000, 0.0003955000000000, -0.0006018900000000 ] - [ 0.0004088800000000, -0.0001951200000000, 0.0003637600000000 ] - [ 0.0002333800000000, 0.0047053500000000, -0.0006564500000000 ] - [ 0.0008921100000000, -0.0046101900000000, -0.0009415500000000 ] - [ -0.0000626200000000, 0.0003565600000000, 0.0003414300000000 ] - [ 0.0003921600000000, -0.0002106600000000, -0.0006281600000000 ] - [ -0.0000251000000000, -0.0032406000000000, 0.0017766700000000 ] - [ -0.0002026800000000, 0.0014001300000000, 0.0001432100000000 ] - [ 0.0014691200000000, -0.0014441200000000, -0.0019070200000000 ] - [ -0.0002144000000000, 0.0009214000000000, 0.0002569800000000 ] - [ -0.0899558200000000, -0.2921095500000000, 0.1118648100000000 ] - [ -0.0000658300000000, 0.0051493400000000, 0.0004921200000000 ] - [ 0.0006125200000000, -0.0028499300000000, -0.0020067000000000 ] - [ 0.0003572600000000, 0.0025564300000000, -0.0006625000000000 ] - [ 0.0020100000000000, 0.0023538800000000, 0.0031984400000000 ] - [ -0.0069722800000000, 0.0016880500000000, -0.0066152000000000 ] - [ 0.0004934600000000, 0.0035902600000000, -0.0020982400000000 ] - [ -0.0031166200000000, -0.0005272500000000, 0.0008831600000000 ] - [ -0.0004398200000000, 0.0009111500000000, -0.0001280400000000 ] - [ -0.0000278300000000, -0.0000309600000000, -0.0002199900000000 ] - [ -0.0020773600000000, 0.0039489600000000, 0.0002750100000000 ] - [ 0.0041202800000000, 0.0051662300000000, 0.0013146900000000 ] - [ 0.0012427900000000, -0.0037206300000000, 0.0006364000000000 ] - [ 0.0004103000000000, 0.0032279700000000, -0.0000108100000000 ] - [ 0.0000469000000000, -0.0026076100000000, -0.0010016900000000 ] - [ 0.0005399100000000, 0.0022446500000000, 0.0004978200000000 ] - [ -0.0150076100000000, 0.0017848000000000, 0.0075529000000000 ] - [ -0.0000057300000000, -0.0013107500000000, 0.0000056500000000 ] - [ -0.0003094200000000, 0.0008873500000000, 0.0006591000000000 ] - [ -0.0002062300000000, -0.0008203900000000, 0.0003150800000000 ] - [ -0.0007850400000000, -0.0014162200000000, -0.0013721100000000 ] - [ 0.0033739700000000, -0.0033367900000000, 0.0043734000000000 ] - [ -0.0002753000000000, -0.0011806600000000, 0.0011795900000000 ] - [ 0.0017733700000000, -0.0001188000000000, -0.0015463700000000 ] - [ 0.0002122700000000, -0.0002473500000000, -0.0001262500000000 ] - [ 0.0001423200000000, 0.0000804900000000, 0.0000150600000000 ] - [ 0.0010687000000000, -0.0008357800000000, -0.0002338500000000 ] - [ -0.0022766800000000, -0.0006322200000000, -0.0003847800000000 ] - [ -0.0006119300000000, 0.0019524500000000, -0.0001889200000000 ] - [ -0.0002803000000000, -0.0009792500000000, -0.0000853800000000 ] - [ 0.0002211200000000, 0.0009898800000000, 0.0002308800000000 ] - [ -0.0003262900000000, -0.0007555000000000, -0.0002682300000000 ] - [ 0.0001273500000000, 0.0018266400000000, 0.0009678900000000 ] - [ -0.0000261700000000, -0.0009544800000000, 0.0006020600000000 ] - [ -0.0048483100000000, 0.0017596800000000, 0.0155978800000000 ] - [ 0.0000020500000000, -0.0012285800000000, -0.0000381700000000 ] - [ -0.0010149500000000, -0.0014641300000000, -0.0013423000000000 ] - [ 0.0035193500000000, -0.0021974800000000, 0.0031898400000000 ] - [ -0.0003141800000000, -0.0006593900000000, 0.0014026500000000 ] - [ 0.0006619800000000, 0.0002291000000000, -0.0000927700000000 ] - [ 0.0010007900000000, -0.0011261300000000, -0.0004231000000000 ] - [ -0.0025788800000000, -0.0017397900000000, -0.0010174400000000 ] - [ 0.0001722800000000, -0.0003324200000000, 0.0000143200000000 ] - [ 0.0000172500000000, 0.0000849900000000, -0.0002934700000000 ] - [ -0.0000932900000000, 0.0008710300000000, -0.0004238000000000 ] - [ -0.0000487000000000, -0.0008143000000000, -0.0001705100000000 ] - [ -0.0008410200000000, 0.0010458700000000, 0.0004201300000000 ] - [ -0.0000808000000000, -0.0008232900000000, -0.0004847000000000 ] - [ 0.1226551400000000, 0.3550825000000000, -0.1484692700000000 ] - [ -0.0003977000000000, -0.0027804300000000, 0.0004799100000000 ] - [ 0.0002219000000000, 0.0016529800000000, 0.0003623600000000 ] - [ -0.0002355400000000, -0.0014132300000000, 0.0004744600000000 ] - [ -0.0008486600000000, -0.0017419200000000, -0.0010532000000000 ] - [ 0.0018217000000000, 0.0015358600000000, 0.0019202900000000 ] - [ -0.0004267100000000, -0.0017373400000000, -0.0000626200000000 ] - [ 0.0009428000000000, 0.0015418100000000, -0.0006727800000000 ] - [ 0.0002796900000000, -0.0001896400000000, -0.0002628800000000 ] - [ -0.0002395500000000, -0.0001884300000000, 0.0003187800000000 ] - [ 0.0022021100000000, -0.0019645500000000, 0.0001140700000000 ] - [ -0.0002484900000000, -0.0019643300000000, -0.0008275400000000 ] - [ -0.0010882900000000, 0.0018413500000000, -0.0010891200000000 ] - [ 0.0004058400000000, -0.0017805700000000, 0.0004935900000000 ] - [ -0.0002242800000000, 0.0008859200000000, 0.0000995200000000 ] - [ 0.0002032200000000, -0.0010370200000000, 0.0001375200000000 ] - [ -0.0000375900000000, -0.0007016000000000, 0.0000848600000000 ] - [ -0.0003786700000000, 0.0003058100000000, 0.0006387100000000 ] - [ -0.0001094600000000, -0.0018169700000000, 0.0004024300000000 ] - [ -0.0058522300000000, -0.0025539100000000, -0.0025575700000000 ] - [ -0.0000034100000000, 0.0021515200000000, 0.0002094900000000 ] - [ -0.0003769400000000, -0.0017059500000000, -0.0004498400000000 ] - [ 0.0004325700000000, 0.0016732100000000, 0.0005646100000000 ] - [ -0.0003448800000000, -0.0012276200000000, -0.0003144700000000 ] - [ -0.0088214700000000, -0.0494572700000000, 0.0116180700000000 ] - [ 0.0005886000000000, -0.0033083400000000, -0.0007453700000000 ] - [ -0.0003640600000000, 0.0014242600000000, 0.0015075300000000 ] - [ 0.0001958800000000, -0.0012271300000000, -0.0001704600000000 ] - [ -0.0006705600000000, -0.0000959300000000, -0.0009065800000000 ] - [ 0.0017234700000000, -0.0020584200000000, 0.0019060100000000 ] - [ -0.0004101100000000, -0.0020583100000000, 0.0015569900000000 ] - [ 0.0004359600000000, -0.0000968600000000, -0.0003482400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000776800000000, 0.0002240600000000, -0.0001765500000000 ] - [ -0.0001208400000000, -0.0001728400000000, -0.0008677600000000 ] - [ 0.0000577700000000, 0.0002737300000000, 0.0002261100000000 ] - [ 0.0003714300000000, -0.0010165300000000, 0.0010273900000000 ] - [ 0.0000165200000000, 0.0001674800000000, 0.0000252500000000 ] - [ -0.0047918000000000, -0.0018809100000000, 0.0091385200000000 ] - [ -0.0001096900000000, 0.0003367800000000, -0.0000717500000000 ] - [ -0.0018469000000000, -0.0021801000000000, -0.0021289800000000 ] - [ 0.0000744400000000, -0.0002259100000000, -0.0004795000000000 ] - [ -0.0000571200000000, 0.0001595200000000, -0.0004694000000000 ] - [ 0.0009209500000000, 0.0006540400000000, 0.0004160700000000 ] - [ -0.0001120600000000, 0.0002295700000000, 0.0004761600000000 ] - [ 0.0002697400000000, -0.0018620200000000, -0.0002099900000000 ] - [ 0.0003490400000000, 0.0007946300000000, -0.0000236700000000 ] - [ -0.0020407300000000, 0.0022394600000000, -0.0016088000000000 ] - [ -0.0001733600000000, -0.0001115100000000, -0.0000408100000000 ] - [ -0.0000319700000000, -0.0003069500000000, -0.0012400400000000 ] - [ -0.0001594000000000, 0.0001972700000000, -0.0003411700000000 ] - [ -0.0008779000000000, -0.0006483300000000, 0.0026327000000000 ] - [ -0.0001428600000000, 0.0002249500000000, -0.0000663000000000 ] - [ 0.0001773300000000, -0.0000862300000000, -0.0001328400000000 ] - [ -0.0000322500000000, 0.0001817000000000, -0.0001702800000000 ] - [ 0.0003514300000000, 0.0002524800000000, -0.0003354700000000 ] - [ 0.0003901500000000, -0.0002569400000000, -0.0003168300000000 ] - [ 0.0000060200000000, 0.0005779700000000, 0.0007469200000000 ] - [ -0.0002380600000000, 0.0029170400000000, 0.0034945800000000 ] - [ 0.0000629100000000, 0.0000598600000000, -0.0001628300000000 ] - [ 0.0001490200000000, 0.0000849000000000, -0.0009463300000000 ] - [ -0.0031609500000000, -0.0023516500000000, -0.0003933200000000 ] - [ -0.0001700300000000, 0.0004881200000000, 0.0002405400000000 ] - [ 0.0027211700000000, -0.0003656100000000, -0.0016833300000000 ] - [ -0.0001874900000000, 0.0001329200000000, 0.0001681400000000 ] - [ -0.0494242500000000, -0.1090104600000000, 0.1432966700000000 ] - [ 0.0001877900000000, 0.0010630200000000, 0.0005353200000000 ] - [ -0.0002290900000000, -0.0008310200000000, -0.0083575100000000 ] - [ 0.0004125200000000, 0.0006512700000000, -0.0009284600000000 ] - [ -0.0004427600000000, -0.0001726700000000, 0.0007124700000000 ] - [ -0.0054912300000000, 0.0031497300000000, -0.0008075900000000 ] - [ 0.0000763100000000, 0.0026689100000000, -0.0016338300000000 ] - [ 0.0004201300000000, -0.0026938700000000, -0.0019414300000000 ] - [ -0.0002517300000000, -0.0001654000000000, -0.0007695300000000 ] - [ 0.0000211300000000, 0.0009361100000000, -0.0014916700000000 ] - [ -0.0004051800000000, 0.0010156900000000, 0.0013155900000000 ] - [ 0.0003224800000000, -0.0015542300000000, 0.0050145200000000 ] - [ 0.0040706200000000, -0.0010805300000000, 0.0005058600000000 ] - [ 0.0003311500000000, 0.0008770800000000, 0.0001351900000000 ] - [ -0.0011890600000000, -0.0004330100000000, -0.0001289800000000 ] - [ 0.0004900000000000, 0.0004345000000000, 0.0002856700000000 ] - [ -0.0065008100000000, -0.0065220300000000, -0.0131221000000000 ] - [ -0.0001655400000000, -0.0002964000000000, -0.0000767500000000 ] - [ 0.0003841500000000, 0.0002682600000000, 0.0019790200000000 ] - [ -0.0002347900000000, -0.0002198500000000, 0.0004205900000000 ] - [ 0.0003362500000000, 0.0000333900000000, -0.0000401200000000 ] - [ 0.0026987000000000, -0.0032476700000000, 0.0020724100000000 ] - [ -0.0000365500000000, -0.0010370800000000, 0.0005596300000000 ] - [ -0.0002147900000000, 0.0010780400000000, 0.0008245900000000 ] - [ 0.0001807500000000, 0.0000197000000000, 0.0000865200000000 ] - [ 0.0000754600000000, -0.0001635400000000, 0.0002921700000000 ] - [ 0.0002786800000000, -0.0002833500000000, -0.0004735600000000 ] - [ 0.0003357500000000, 0.0005384500000000, -0.0012144200000000 ] - [ -0.0035752300000000, 0.0010566400000000, 0.0004139200000000 ] - [ -0.0002317400000000, -0.0002645600000000, -0.0001715800000000 ] - [ 0.0012492400000000, 0.0001548500000000, 0.0003171100000000 ] - [ -0.0003119200000000, -0.0001415900000000, -0.0001738600000000 ] - [ 0.0010292100000000, 0.0013773000000000, 0.0066191800000000 ] - [ -0.0000224700000000, -0.0003068100000000, 0.0007484000000000 ] - [ -0.0094503400000000, -0.0388809700000000, 0.0318682400000000 ] - [ -0.0000348300000000, -0.0002245600000000, -0.0000973600000000 ] - [ 0.0001359400000000, -0.0001974700000000, -0.0002734700000000 ] - [ 0.0016547100000000, -0.0011156200000000, -0.0003964500000000 ] - [ -0.0001456400000000, -0.0003832400000000, 0.0012050800000000 ] - [ -0.0002101500000000, 0.0003700900000000, 0.0015518000000000 ] - [ -0.0000729500000000, -0.0001010600000000, -0.0009981700000000 ] - [ -0.0014567300000000, -0.0007891300000000, -0.0025679100000000 ] - [ 0.0002030100000000, -0.0001334300000000, 0.0003003100000000 ] - [ 0.0002545100000000, -0.0000244400000000, 0.0007166700000000 ] - [ -0.0007971200000000, 0.0002590600000000, 0.0003122800000000 ] - [ -0.0000141300000000, -0.0002368800000000, -0.0002625800000000 ] - [ -0.0000912600000000, 0.0001652500000000, -0.0003705600000000 ] - [ -0.0000828000000000, -0.0001457600000000, -0.0003880100000000 ] - [ 0.0726964700000000, 0.1458227400000000, -0.1624169800000000 ] - [ -0.0000304400000000, -0.0004391500000000, -0.0000575000000000 ] - [ -0.0002281400000000, -0.0003214400000000, 0.0027120600000000 ] - [ -0.0000763100000000, -0.0004380200000000, 0.0003313800000000 ] - [ -0.0000308000000000, -0.0000966800000000, -0.0001102200000000 ] - [ 0.0013614200000000, -0.0007018800000000, 0.0008107300000000 ] - [ -0.0002674400000000, -0.0010865700000000, -0.0001158300000000 ] - [ -0.0005811900000000, 0.0018870200000000, 0.0008089500000000 ] - [ -0.0000966900000000, 0.0003518400000000, 0.0004020300000000 ] - [ -0.0001929700000000, -0.0002242900000000, 0.0004015600000000 ] - [ 0.0003910100000000, -0.0007927200000000, -0.0008320000000000 ] - [ 0.0000609900000000, 0.0001453400000000, -0.0008257000000000 ] - [ -0.0012807700000000, 0.0010467900000000, -0.0008626000000000 ] - [ 0.0001876700000000, -0.0005260500000000, 0.0000196500000000 ] - [ 0.0002849000000000, -0.0001379000000000, 0.0003070600000000 ] - [ -0.0000280600000000, -0.0001697800000000, 0.0000887300000000 ] - [ -0.0000698500000000, -0.0001232500000000, 0.0002030900000000 ] - [ -0.0006200600000000, -0.0006688900000000, 0.0011612200000000 ] - [ -0.0000223200000000, -0.0004324700000000, -0.0001663000000000 ] - [ 0.0024424000000000, 0.0025298000000000, -0.0015675400000000 ] - [ -0.0006646000000000, 0.0002410200000000, -0.0004354300000000 ] - [ -0.0000842200000000, -0.0004111100000000, -0.0001653800000000 ] - [ 0.0003829700000000, 0.0005985600000000, 0.0004618100000000 ] - [ -0.0001129500000000, -0.0002776900000000, -0.0000445400000000 ] - [ 0.0006738400000000, 0.0116229000000000, -0.0166326800000000 ] - [ 0.0001282800000000, -0.0007778200000000, -0.0004894400000000 ] - [ -0.0004921900000000, 0.0014622000000000, 0.0036002600000000 ] - [ 0.0000463600000000, -0.0002007300000000, 0.0002642000000000 ] - [ -0.0000105200000000, 0.0003785300000000, -0.0001663200000000 ] - [ 0.0012797500000000, -0.0015156400000000, 0.0006819000000000 ] - [ -0.0005435600000000, -0.0018750700000000, 0.0006766900000000 ] - [ -0.0003105900000000, 0.0009387400000000, -0.0001725700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000782700000000, -0.0002256700000000, 0.0001753800000000 ] - [ 0.0001251400000000, 0.0001724300000000, 0.0008706200000000 ] - [ -0.0000583700000000, -0.0002777900000000, -0.0002240300000000 ] - [ -0.0003840500000000, 0.0010334300000000, -0.0010306100000000 ] - [ -0.0000154300000000, -0.0001718400000000, -0.0000272400000000 ] - [ 0.0051867200000000, 0.0020800800000000, -0.0096621300000000 ] - [ 0.0001087900000000, -0.0003376500000000, 0.0000739300000000 ] - [ 0.0018394400000000, 0.0021707700000000, 0.0021337000000000 ] - [ -0.0000721600000000, 0.0002293300000000, 0.0004780200000000 ] - [ 0.0000577800000000, -0.0001622800000000, 0.0004708800000000 ] - [ -0.0009392400000000, -0.0006689700000000, -0.0004138300000000 ] - [ 0.0001124400000000, -0.0002315300000000, -0.0004770200000000 ] - [ -0.0002633100000000, 0.0018771000000000, 0.0001867400000000 ] - [ -0.0003513900000000, -0.0008011900000000, 0.0000240800000000 ] - [ 0.0020282800000000, -0.0022271200000000, 0.0016129900000000 ] - [ 0.0001732900000000, 0.0001098300000000, 0.0000420500000000 ] - [ -0.0003040500000000, 0.0003077400000000, 0.0008203600000000 ] - [ -0.0001704100000000, -0.0002006000000000, -0.0000788600000000 ] - [ 0.0005691400000000, 0.0006458000000000, -0.0030450600000000 ] - [ -0.0001866300000000, -0.0002296000000000, -0.0003534000000000 ] - [ 0.0001489400000000, 0.0000839400000000, -0.0002900900000000 ] - [ 0.0003604200000000, -0.0001837800000000, -0.0002518800000000 ] - [ -0.0000249000000000, -0.0002548700000000, -0.0000845900000000 ] - [ -0.0000639400000000, 0.0002559300000000, -0.0001035800000000 ] - [ 0.0003236900000000, -0.0006038900000000, -0.0003157000000000 ] - [ 0.0005764700000000, -0.0029100300000000, -0.0031260600000000 ] - [ 0.0002678600000000, -0.0000546600000000, 0.0005795400000000 ] - [ 0.0001806900000000, -0.0000889200000000, 0.0013711300000000 ] - [ 0.0028576000000000, 0.0023766600000000, 0.0007993500000000 ] - [ -0.0001583100000000, -0.0004922100000000, 0.0001781600000000 ] - [ -0.0030339000000000, 0.0003660100000000, 0.0021237900000000 ] - [ -0.0001408000000000, -0.0001328400000000, 0.0002531600000000 ] - [ 0.0484835900000000, 0.1052958700000000, -0.1430594500000000 ] - [ 0.0005446800000000, -0.0010766000000000, -0.0009847300000000 ] - [ 0.0009797900000000, 0.0008286800000000, 0.0079272600000000 ] - [ 0.0003210400000000, -0.0006572700000000, 0.0004755900000000 ] - [ -0.0003015900000000, 0.0001674300000000, -0.0011946700000000 ] - [ 0.0047906800000000, -0.0031869100000000, 0.0003439200000000 ] - [ -0.0007984100000000, -0.0026747200000000, 0.0011948300000000 ] - [ -0.0011466300000000, 0.0027002600000000, 0.0015030200000000 ] - [ -0.0004838500000000, 0.0001678200000000, 0.0012203600000000 ] - [ -0.0007576800000000, -0.0009450200000000, 0.0019494200000000 ] - [ -0.0003198500000000, -0.0010312100000000, -0.0008607300000000 ] - [ -0.0010568900000000, 0.0015693200000000, -0.0045953300000000 ] - [ -0.0033512700000000, 0.0010909500000000, -0.0000711400000000 ] - [ 0.0003997300000000, -0.0008863700000000, 0.0003116800000000 ] - [ 0.0019084800000000, 0.0004372800000000, 0.0006086200000000 ] - [ 0.0002406000000000, -0.0004398400000000, 0.0001699500000000 ] - [ 0.0061125300000000, 0.0066191600000000, 0.0132778000000000 ] - [ -0.0003110700000000, 0.0002996000000000, 0.0004341800000000 ] - [ -0.0008772800000000, -0.0002699500000000, -0.0016252800000000 ] - [ -0.0002456700000000, 0.0002210500000000, -0.0000616800000000 ] - [ 0.0001429300000000, -0.0000279500000000, 0.0004125400000000 ] - [ -0.0022338300000000, 0.0032799500000000, -0.0017335400000000 ] - [ 0.0005084100000000, 0.0010330600000000, -0.0002069100000000 ] - [ 0.0006905200000000, -0.0010787000000000, -0.0004716600000000 ] - [ 0.0003058300000000, -0.0000204400000000, -0.0004427700000000 ] - [ 0.0004063700000000, 0.0001651900000000, -0.0006495000000000 ] - [ 0.0002003600000000, 0.0002865100000000, 0.0001139600000000 ] - [ 0.0001461500000000, -0.0005422800000000, 0.0008605800000000 ] - [ 0.0031088400000000, -0.0010655200000000, -0.0007662100000000 ] - [ -0.0002462700000000, 0.0002666000000000, -0.0001848400000000 ] - [ -0.0017167000000000, -0.0001553800000000, -0.0006833000000000 ] - [ -0.0001711900000000, 0.0001420900000000, -0.0001859500000000 ] - [ -0.0011166300000000, -0.0013945600000000, -0.0059984800000000 ] - [ -0.0000607800000000, 0.0003081500000000, -0.0000836700000000 ] - [ 0.0092382500000000, 0.0379273700000000, -0.0302047300000000 ] - [ -0.0000489600000000, 0.0002264300000000, 0.0007573900000000 ] - [ -0.0000485400000000, 0.0002062800000000, 0.0009507700000000 ] - [ -0.0015825300000000, 0.0011186700000000, 0.0010743400000000 ] - [ 0.0002259700000000, 0.0003838600000000, -0.0005465900000000 ] - [ 0.0002901200000000, -0.0003717300000000, -0.0008938800000000 ] - [ 0.0001484400000000, 0.0001054400000000, 0.0003323800000000 ] - [ 0.0015519200000000, 0.0007938100000000, 0.0019205200000000 ] - [ -0.0001194600000000, 0.0001318900000000, -0.0009626800000000 ] - [ -0.0001731600000000, 0.0000262500000000, -0.0013849400000000 ] - [ 0.0007171500000000, -0.0002607300000000, -0.0009651800000000 ] - [ -0.0000663600000000, 0.0002387900000000, -0.0003969000000000 ] - [ 0.0000213600000000, -0.0001675900000000, -0.0003110100000000 ] - [ 0.0000029400000000, 0.0001465500000000, -0.0002781400000000 ] - [ -0.0714945700000000, -0.1417000300000000, 0.1616958100000000 ] - [ 0.0000326000000000, 0.0004525800000000, 0.0001069800000000 ] - [ 0.0002290300000000, 0.0003336300000000, -0.0026659900000000 ] - [ 0.0000788100000000, 0.0004477900000000, -0.0002805700000000 ] - [ 0.0000348400000000, 0.0001013000000000, 0.0001748500000000 ] - [ -0.0013744600000000, 0.0007159400000000, -0.0007564200000000 ] - [ 0.0002638000000000, 0.0010819900000000, 0.0001652400000000 ] - [ 0.0005782200000000, -0.0018967300000000, -0.0007644100000000 ] - [ 0.0000955500000000, -0.0003493500000000, -0.0004519300000000 ] - [ 0.0001918100000000, 0.0002310000000000, -0.0004543800000000 ] - [ -0.0004025900000000, 0.0008050400000000, 0.0007695400000000 ] - [ -0.0000627800000000, -0.0001462100000000, 0.0007738500000000 ] - [ 0.0012954800000000, -0.0010635600000000, 0.0008225600000000 ] - [ -0.0001849400000000, 0.0005226300000000, -0.0000704900000000 ] - [ -0.0002793800000000, 0.0001293100000000, -0.0003637200000000 ] - [ 0.0000304500000000, 0.0001679300000000, -0.0001433300000000 ] - [ 0.0000646400000000, 0.0001128500000000, -0.0002500300000000 ] - [ 0.0006235700000000, 0.0006706800000000, -0.0012174600000000 ] - [ 0.0000213600000000, 0.0004348600000000, 0.0001091900000000 ] - [ -0.0024389200000000, -0.0025414100000000, 0.0015154300000000 ] - [ 0.0006696400000000, -0.0002444500000000, 0.0003852500000000 ] - [ 0.0000884800000000, 0.0004211100000000, 0.0001141900000000 ] - [ -0.0003805100000000, -0.0005986200000000, -0.0005232200000000 ] - [ 0.0001173400000000, 0.0002846300000000, -0.0000098600000000 ] - [ -0.0006049600000000, -0.0113588200000000, 0.0166023600000000 ] - [ -0.0001286700000000, 0.0007791900000000, 0.0005455500000000 ] - [ 0.0004924500000000, -0.0014784400000000, -0.0035522000000000 ] - [ -0.0000484800000000, 0.0002022400000000, -0.0002072100000000 ] - [ 0.0000124100000000, -0.0003812500000000, 0.0002308400000000 ] - [ -0.0012871800000000, 0.0015278900000000, -0.0006268300000000 ] - [ 0.0005353700000000, 0.0018864300000000, -0.0006398600000000 ] - [ 0.0003079600000000, -0.0009352400000000, 0.0002212400000000 ]