# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80c7dade-6399-43fd-843d-3ee6fba23f9a/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 NaBi2AuO5 / P4/mbm (127) / materials id 557498](https://mdr.nims.go.jp/datasets/92e913be-c108-4288-88ab-ac33f8b3a5eb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 12.350499279999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.350499279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.568229170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.301012740000000, 0.801012740000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.198987260000000, 0.301012740000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.698987260000000, 0.198987260000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.801012740000000, 0.698987260000000, 0.500000000000000 ] mass: 22.989769 - symbol: Bi # 5 coordinates: [ 0.269373710000000, 0.549031360000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.049031360000000, 0.769373710000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.450968640000000, 0.269373710000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.769373710000000, 0.950968640000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 9 coordinates: [ 0.730626290000000, 0.450968640000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.230626290000000, 0.049031360000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.549031360000000, 0.730626290000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.950968640000000, 0.230626290000000, 0.000000000000000 ] mass: 208.980400 - symbol: Au # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: O # 17 coordinates: [ 0.661004480000000, 0.003912030000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.212612400000000, 0.712612400000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.616045760000000, 0.613689300000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.883954240000000, 0.113689300000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.496087970000000, 0.838995520000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.996087970000000, 0.661004480000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.613689300000000, 0.383954240000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.338995520000000, 0.996087970000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.161004480000000, 0.496087970000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.712612400000000, 0.787387600000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.787387600000000, 0.287387600000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.003912030000000, 0.338995520000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.113689300000000, 0.116045760000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.116045760000000, 0.886310700000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.886310700000000, 0.883954240000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.386310700000000, 0.616045760000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.287387600000000, 0.212612400000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.383954240000000, 0.386310700000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.838995520000000, 0.503912030000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.503912030000000, 0.161004480000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.080968386567122, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.080968386567122, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.280251057977871 ] # c*unit_cell: lattice: - [ 12.350499279999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.350499279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.568229170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.301012740000000, 0.801012740000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.198987260000000, 0.301012740000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.698987260000000, 0.198987260000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.801012740000000, 0.698987260000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.269373710000000, 0.549031360000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.049031360000000, 0.769373710000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.450968640000000, 0.269373710000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.769373710000000, 0.950968640000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.730626290000000, 0.450968640000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.230626290000000, 0.049031360000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.549031360000000, 0.730626290000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.950968640000000, 0.230626290000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 12 - symbol: Au # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.661004480000000, 0.003912030000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.212612400000000, 0.712612400000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.616045760000000, 0.613689300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.883954240000000, 0.113689300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.496087970000000, 0.838995520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.996087970000000, 0.661004480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.613689300000000, 0.383954240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.338995520000000, 0.996087970000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.161004480000000, 0.496087970000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.712612400000000, 0.787387600000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.787387600000000, 0.287387600000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.003912030000000, 0.338995520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.113689300000000, 0.116045760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.116045760000000, 0.886310700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.886310700000000, 0.883954240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.386310700000000, 0.616045760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.287387600000000, 0.212612400000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.383954240000000, 0.386310700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.838995520000000, 0.503912030000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.503912030000000, 0.161004480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 12.350499279999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.350499279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.272916680000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.301012740000000, 0.801012740000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.301012740000000, 0.801012740000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.301012740000000, 0.801012740000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.301012740000000, 0.801012740000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.198987260000000, 0.301012740000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.198987260000000, 0.301012740000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.198987260000000, 0.301012740000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.198987260000000, 0.301012740000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.698987260000000, 0.198987260000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.698987260000000, 0.198987260000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.698987260000000, 0.198987260000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.698987260000000, 0.198987260000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.801012740000000, 0.698987260000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.801012740000000, 0.698987260000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.801012740000000, 0.698987260000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.801012740000000, 0.698987260000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Bi # 17 coordinates: [ 0.269373710000000, 0.549031360000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.269373710000000, 0.549031360000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.269373710000000, 0.549031360000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.269373710000000, 0.549031360000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.049031360000000, 0.769373710000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.049031360000000, 0.769373710000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.049031360000000, 0.769373710000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 24 coordinates: [ 0.049031360000000, 0.769373710000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.450968640000000, 0.269373710000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.450968640000000, 0.269373710000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.450968640000000, 0.269373710000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.450968640000000, 0.269373710000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.769373710000000, 0.950968640000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.769373710000000, 0.950968640000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.769373710000000, 0.950968640000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.769373710000000, 0.950968640000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.730626290000000, 0.450968640000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.730626290000000, 0.450968640000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.730626290000000, 0.450968640000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 36 coordinates: [ 0.730626290000000, 0.450968640000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 37 coordinates: [ 0.230626290000000, 0.049031360000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.230626290000000, 0.049031360000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.230626290000000, 0.049031360000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.230626290000000, 0.049031360000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 41 coordinates: [ 0.549031360000000, 0.730626290000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 42 coordinates: [ 0.549031360000000, 0.730626290000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 43 coordinates: [ 0.549031360000000, 0.730626290000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 44 coordinates: [ 0.549031360000000, 0.730626290000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 45 coordinates: [ 0.950968640000000, 0.230626290000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 46 coordinates: [ 0.950968640000000, 0.230626290000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 47 coordinates: [ 0.950968640000000, 0.230626290000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 48 coordinates: [ 0.950968640000000, 0.230626290000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 45 - symbol: Au # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 61 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 63 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.661004480000000, 0.003912030000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.661004480000000, 0.003912030000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.661004480000000, 0.003912030000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.661004480000000, 0.003912030000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.212612400000000, 0.712612400000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.212612400000000, 0.712612400000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.212612400000000, 0.712612400000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.212612400000000, 0.712612400000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.616045760000000, 0.613689300000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.616045760000000, 0.613689300000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.616045760000000, 0.613689300000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.616045760000000, 0.613689300000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.883954240000000, 0.113689300000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.883954240000000, 0.113689300000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.883954240000000, 0.113689300000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.883954240000000, 0.113689300000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.496087970000000, 0.838995520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.496087970000000, 0.838995520000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.496087970000000, 0.838995520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.496087970000000, 0.838995520000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.996087970000000, 0.661004480000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.996087970000000, 0.661004480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.996087970000000, 0.661004480000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.996087970000000, 0.661004480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.613689300000000, 0.383954240000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.613689300000000, 0.383954240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.613689300000000, 0.383954240000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.613689300000000, 0.383954240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.338995520000000, 0.996087970000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.338995520000000, 0.996087970000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.338995520000000, 0.996087970000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.338995520000000, 0.996087970000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.161004480000000, 0.496087970000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.161004480000000, 0.496087970000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.161004480000000, 0.496087970000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.161004480000000, 0.496087970000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.712612400000000, 0.787387600000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.712612400000000, 0.787387600000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.712612400000000, 0.787387600000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.712612400000000, 0.787387600000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.787387600000000, 0.287387600000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.787387600000000, 0.287387600000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.787387600000000, 0.287387600000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.787387600000000, 0.287387600000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.003912030000000, 0.338995520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.003912030000000, 0.338995520000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.003912030000000, 0.338995520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.003912030000000, 0.338995520000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.113689300000000, 0.116045760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.113689300000000, 0.116045760000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.113689300000000, 0.116045760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.113689300000000, 0.116045760000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.116045760000000, 0.886310700000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.116045760000000, 0.886310700000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.116045760000000, 0.886310700000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.116045760000000, 0.886310700000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 121 coordinates: [ 0.886310700000000, 0.883954240000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.886310700000000, 0.883954240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.886310700000000, 0.883954240000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.886310700000000, 0.883954240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.386310700000000, 0.616045760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 126 coordinates: [ 0.386310700000000, 0.616045760000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 127 coordinates: [ 0.386310700000000, 0.616045760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 128 coordinates: [ 0.386310700000000, 0.616045760000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 129 coordinates: [ 0.287387600000000, 0.212612400000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.287387600000000, 0.212612400000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.287387600000000, 0.212612400000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.287387600000000, 0.212612400000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.383954240000000, 0.386310700000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 134 coordinates: [ 0.383954240000000, 0.386310700000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 135 coordinates: [ 0.383954240000000, 0.386310700000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 136 coordinates: [ 0.383954240000000, 0.386310700000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 137 coordinates: [ 0.838995520000000, 0.503912030000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.838995520000000, 0.503912030000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.838995520000000, 0.503912030000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 140 coordinates: [ 0.838995520000000, 0.503912030000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.503912030000000, 0.161004480000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 141 - symbol: O # 142 coordinates: [ 0.503912030000000, 0.161004480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 141 - symbol: O # 143 coordinates: [ 0.503912030000000, 0.161004480000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 141 - symbol: O # 144 coordinates: [ 0.503912030000000, 0.161004480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 141displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0291228700000000, -0.0058607800000000, 0.0000000000000000 ] - [ -0.0006464200000000, 0.0000327600000000, 0.0001376700000000 ] - [ 0.0000557800000000, 0.0001603100000000, 0.0000000000000000 ] - [ -0.0006464200000000, 0.0000327600000000, -0.0001376700000000 ] - [ -0.0003593700000000, 0.0001939400000000, 0.0000000000000000 ] - [ -0.0002637200000000, 0.0001838000000000, -0.0000383600000000 ] - [ -0.0002145400000000, 0.0001600300000000, 0.0000000000000000 ] - [ -0.0002637200000000, 0.0001838000000000, 0.0000383600000000 ] - [ 0.0002462300000000, -0.0001782200000000, 0.0000000000000000 ] - [ -0.0000525900000000, -0.0001514700000000, 0.0000097100000000 ] - [ -0.0001172200000000, -0.0001760900000000, 0.0000000000000000 ] - [ -0.0000525900000000, -0.0001514700000000, -0.0000097100000000 ] - [ 0.0007273000000000, -0.0001943100000000, 0.0000000000000000 ] - [ 0.0004533700000000, -0.0001838300000000, 0.0000344200000000 ] - [ 0.0002758100000000, -0.0001603200000000, 0.0000000000000000 ] - [ 0.0004533700000000, -0.0001838300000000, -0.0000344200000000 ] - [ -0.0077304400000000, 0.0007256500000000, -0.0000966800000000 ] - [ -0.0077304400000000, 0.0007256500000000, 0.0000966800000000 ] - [ -0.0051638100000000, -0.0012824000000000, -0.0001070100000000 ] - [ -0.0051638100000000, -0.0012824000000000, 0.0001070100000000 ] - [ 0.0043728400000000, -0.0035793200000000, 0.0052982500000000 ] - [ 0.0043728400000000, -0.0035793200000000, -0.0052982500000000 ] - [ -0.0015408200000000, -0.0048164500000000, -0.0006122300000000 ] - [ -0.0015408200000000, -0.0048164500000000, 0.0006122300000000 ] - [ 0.0008694800000000, -0.0044125400000000, -0.0006654700000000 ] - [ 0.0008694800000000, -0.0044125400000000, 0.0006654700000000 ] - [ 0.0013649300000000, -0.0047190300000000, 0.0001620100000000 ] - [ 0.0013649300000000, -0.0047190300000000, -0.0001620100000000 ] - [ -0.0032458300000000, 0.0022009400000000, 0.0000106000000000 ] - [ -0.0032458300000000, 0.0022009400000000, -0.0000106000000000 ] - [ -0.0043242800000000, 0.0016538700000000, 0.0000200500000000 ] - [ -0.0043242800000000, 0.0016538700000000, -0.0000200500000000 ] - [ 0.0054813100000000, 0.0012187500000000, -0.0002085100000000 ] - [ 0.0054813100000000, 0.0012187500000000, 0.0002085100000000 ] - [ 0.0050530800000000, 0.0012847100000000, 0.0000559200000000 ] - [ 0.0050530800000000, 0.0012847100000000, -0.0000559200000000 ] - [ 0.0026191900000000, -0.0029622900000000, 0.0005610300000000 ] - [ 0.0026191900000000, -0.0029622900000000, -0.0005610300000000 ] - [ 0.0043896400000000, -0.0016487800000000, -0.0000183600000000 ] - [ 0.0043896400000000, -0.0016487800000000, 0.0000183600000000 ] - [ 0.0035825200000000, 0.0019507200000000, -0.0051475000000000 ] - [ 0.0035825200000000, 0.0019507200000000, 0.0051475000000000 ] - [ -0.0014063900000000, 0.0046827000000000, 0.0006646100000000 ] - [ -0.0014063900000000, 0.0046827000000000, -0.0006646100000000 ] - [ 0.0016655200000000, 0.0043095100000000, 0.0007641700000000 ] - [ 0.0016655200000000, 0.0043095100000000, -0.0007641700000000 ] - [ 0.0016631600000000, 0.0047240400000000, -0.0002174800000000 ] - [ 0.0016631600000000, 0.0047240400000000, 0.0002174800000000 ] - [ 0.0004059100000000, 0.0007740900000000, 0.0000000000000000 ] - [ 0.0001205000000000, 0.0003900500000000, 0.0001201900000000 ] - [ 0.0000257300000000, 0.0000947500000000, 0.0000000000000000 ] - [ 0.0001205000000000, 0.0003900500000000, -0.0001201900000000 ] - [ 0.0007636200000000, -0.0004923900000000, 0.0000000000000000 ] - [ -0.0002561600000000, -0.0002188800000000, 0.0000212100000000 ] - [ -0.0000784000000000, -0.0000612800000000, 0.0000000000000000 ] - [ -0.0002561600000000, -0.0002188800000000, -0.0000212100000000 ] - [ 0.0017124800000000, -0.0019879400000000, 0.0000000000000000 ] - [ 0.0002047200000000, -0.0001905000000000, 0.0000392300000000 ] - [ 0.0000553900000000, -0.0000535500000000, 0.0000000000000000 ] - [ 0.0002047200000000, -0.0001905000000000, -0.0000392300000000 ] - [ 0.0018202400000000, 0.0057283100000000, 0.0000000000000000 ] - [ 0.0000297300000000, 0.0004582400000000, 0.0000306700000000 ] - [ -0.0000077200000000, 0.0000970200000000, 0.0000000000000000 ] - [ 0.0000297300000000, 0.0004582400000000, -0.0000306700000000 ] - [ -0.0063069700000000, 0.0037480200000000, 0.0000000000000000 ] - [ -0.0059400700000000, 0.0039930500000000, -0.0000190000000000 ] - [ -0.0058530800000000, 0.0040121700000000, 0.0000000000000000 ] - [ -0.0059400700000000, 0.0039930500000000, 0.0000190000000000 ] - [ 0.0045008200000000, 0.0012534000000000, 0.0026805300000000 ] - [ 0.0045008200000000, 0.0012534000000000, -0.0026805300000000 ] - [ 0.0006444400000000, 0.0002287200000000, 0.0001739000000000 ] - [ 0.0006444400000000, 0.0002287200000000, -0.0001739000000000 ] - [ 0.0015217700000000, -0.0067453800000000, 0.0000000000000000 ] - [ 0.0014353700000000, -0.0066788600000000, -0.0011004100000000 ] - [ 0.0017123600000000, -0.0072677400000000, 0.0000000000000000 ] - [ 0.0014353700000000, -0.0066788600000000, 0.0011004100000000 ] - [ -0.0035018300000000, -0.0055808600000000, 0.0000000000000000 ] - [ -0.0020812800000000, -0.0074205100000000, 0.0000711700000000 ] - [ -0.0019304400000000, -0.0074859000000000, 0.0000000000000000 ] - [ -0.0020812800000000, -0.0074205100000000, -0.0000711700000000 ] - [ 0.0011336200000000, 0.0067077800000000, 0.0000000000000000 ] - [ -0.0040966700000000, 0.0054937000000000, -0.0007814200000000 ] - [ -0.0039698300000000, 0.0055750800000000, 0.0000000000000000 ] - [ -0.0040966700000000, 0.0054937000000000, 0.0007814200000000 ] - [ -0.0047515800000000, -0.0062459800000000, 0.0000000000000000 ] - [ -0.0042668100000000, -0.0063362400000000, 0.0008845400000000 ] - [ -0.0040450900000000, -0.0058783500000000, 0.0000000000000000 ] - [ -0.0042668100000000, -0.0063362400000000, -0.0008845400000000 ] - [ -0.0083068300000000, -0.0015253800000000, 0.0000000000000000 ] - [ -0.0075320900000000, -0.0018714200000000, -0.0000251600000000 ] - [ -0.0074656300000000, -0.0018314500000000, 0.0000000000000000 ] - [ -0.0075320900000000, -0.0018714200000000, 0.0000251600000000 ] - [ 0.0076803100000000, -0.0038433700000000, 0.0000000000000000 ] - [ 0.0061757800000000, -0.0042107600000000, 0.0000375500000000 ] - [ 0.0058616800000000, -0.0040375600000000, 0.0000000000000000 ] - [ 0.0061757800000000, -0.0042107600000000, -0.0000375500000000 ] - [ -0.0055813400000000, -0.0045557500000000, 0.0000000000000000 ] - [ -0.0054648400000000, -0.0041670100000000, 0.0000059700000000 ] - [ -0.0056175500000000, -0.0040040000000000, 0.0000000000000000 ] - [ -0.0054648400000000, -0.0041670100000000, -0.0000059700000000 ] - [ -0.0012251900000000, -0.0012643500000000, 0.0002803600000000 ] - [ -0.0012251900000000, -0.0012643500000000, -0.0002803600000000 ] - [ 0.0001669600000000, -0.0006004700000000, -0.0000799900000000 ] - [ 0.0001669600000000, -0.0006004700000000, 0.0000799900000000 ] - [ -0.0008992100000000, -0.0000031600000000, -0.0000615300000000 ] - [ -0.0008992100000000, -0.0000031600000000, 0.0000615300000000 ] - [ -0.0006258000000000, -0.0002162500000000, 0.0000263700000000 ] - [ -0.0006258000000000, -0.0002162500000000, -0.0000263700000000 ] - [ 0.0039524900000000, 0.0054023000000000, 0.0000000000000000 ] - [ 0.0039956400000000, 0.0055919900000000, 0.0001474100000000 ] - [ 0.0040035900000000, 0.0057043000000000, 0.0000000000000000 ] - [ 0.0039956400000000, 0.0055919900000000, -0.0001474100000000 ] - [ -0.0069618000000000, 0.0019094700000000, 0.0000000000000000 ] - [ -0.0073444700000000, 0.0017390000000000, 0.0000150100000000 ] - [ -0.0073961300000000, 0.0017915700000000, 0.0000000000000000 ] - [ -0.0073444700000000, 0.0017390000000000, -0.0000150100000000 ] - [ 0.0019188600000000, 0.0077995200000000, 0.0000000000000000 ] - [ 0.0017695900000000, 0.0078970500000000, 0.0005741200000000 ] - [ 0.0019154300000000, 0.0076385900000000, 0.0000000000000000 ] - [ 0.0017695900000000, 0.0078970500000000, -0.0005741200000000 ] - [ 0.0065501600000000, -0.0017150000000000, 0.0000000000000000 ] - [ 0.0070235400000000, -0.0016471100000000, 0.0000565700000000 ] - [ 0.0073112300000000, -0.0017633300000000, 0.0000000000000000 ] - [ 0.0070235400000000, -0.0016471100000000, -0.0000565700000000 ] - [ 0.0092157700000000, 0.0022347100000000, 0.0000000000000000 ] - [ 0.0080014900000000, 0.0019959100000000, -0.0000623600000000 ] - [ 0.0076187300000000, 0.0018741400000000, 0.0000000000000000 ] - [ 0.0080014900000000, 0.0019959100000000, 0.0000623600000000 ] - [ 0.0002859700000000, 0.0009335800000000, 0.0001017100000000 ] - [ 0.0002859700000000, 0.0009335800000000, -0.0001017100000000 ] - [ -0.0002392700000000, 0.0005649200000000, -0.0000143200000000 ] - [ -0.0002392700000000, 0.0005649200000000, 0.0000143200000000 ] - [ -0.0012923800000000, 0.0074909100000000, 0.0000000000000000 ] - [ -0.0014664100000000, 0.0073654200000000, -0.0000669400000000 ] - [ -0.0017167600000000, 0.0074350100000000, 0.0000000000000000 ] - [ -0.0014664100000000, 0.0073654200000000, 0.0000669400000000 ] - [ 0.0052294400000000, 0.0039084000000000, 0.0000000000000000 ] - [ 0.0054498800000000, 0.0039478300000000, -0.0000304300000000 ] - [ 0.0055792700000000, 0.0039586500000000, 0.0000000000000000 ] - [ 0.0054498800000000, 0.0039478300000000, 0.0000304300000000 ] - [ 0.0042270500000000, -0.0075509200000000, 0.0000000000000000 ] - [ 0.0040274000000000, -0.0059519700000000, -0.0000581900000000 ] - [ 0.0040085000000000, -0.0057766800000000, 0.0000000000000000 ] - [ 0.0040274000000000, -0.0059519700000000, 0.0000581900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0291837400000000, 0.0061963900000000, 0.0000000000000000 ] - [ 0.0009772200000000, 0.0002988700000000, -0.0001504200000000 ] - [ 0.0002751200000000, 0.0001705700000000, 0.0000000000000000 ] - [ 0.0009772200000000, 0.0002988700000000, 0.0001504200000000 ] - [ 0.0000294200000000, 0.0001373600000000, 0.0000000000000000 ] - [ -0.0000676700000000, 0.0001484400000000, 0.0000383700000000 ] - [ -0.0001159900000000, 0.0001708800000000, 0.0000000000000000 ] - [ -0.0000676700000000, 0.0001484400000000, -0.0000383700000000 ] - [ -0.0005779700000000, -0.0001518400000000, 0.0000000000000000 ] - [ -0.0002791400000000, -0.0001802300000000, -0.0000096300000000 ] - [ -0.0002136600000000, -0.0001548400000000, 0.0000000000000000 ] - [ -0.0002791400000000, -0.0001802300000000, 0.0000096300000000 ] - [ -0.0003953300000000, -0.0001382500000000, 0.0000000000000000 ] - [ -0.0001200100000000, -0.0001486300000000, -0.0000338300000000 ] - [ 0.0000570100000000, -0.0001718500000000, 0.0000000000000000 ] - [ -0.0001200100000000, -0.0001486300000000, 0.0000338300000000 ] - [ -0.0017423000000000, -0.0037134100000000, 0.0001061800000000 ] - [ -0.0017423000000000, -0.0037134100000000, -0.0001061800000000 ] - [ -0.0043109100000000, -0.0017335500000000, 0.0001046900000000 ] - [ -0.0043109100000000, -0.0017335500000000, -0.0001046900000000 ] - [ -0.0074363600000000, -0.0059193300000000, -0.0053701800000000 ] - [ -0.0074363600000000, -0.0059193300000000, 0.0053701800000000 ] - [ -0.0014741700000000, -0.0046573600000000, 0.0006121200000000 ] - [ -0.0014741700000000, -0.0046573600000000, -0.0006121200000000 ] - [ 0.0021449000000000, -0.0050590100000000, 0.0006652900000000 ] - [ 0.0021449000000000, -0.0050590100000000, -0.0006652900000000 ] - [ 0.0016511700000000, -0.0047544300000000, -0.0001621500000000 ] - [ 0.0016511700000000, -0.0047544300000000, 0.0001621500000000 ] - [ -0.0062280000000000, 0.0008186500000000, -0.0000114800000000 ] - [ -0.0062280000000000, 0.0008186500000000, 0.0000114800000000 ] - [ -0.0051483600000000, 0.0013629300000000, -0.0000188700000000 ] - [ -0.0051483600000000, 0.0013629300000000, 0.0000188700000000 ] - [ 0.0039906000000000, 0.0017967600000000, 0.0002103800000000 ] - [ 0.0039906000000000, 0.0017967600000000, -0.0002103800000000 ] - [ 0.0044211700000000, 0.0017311600000000, -0.0000555400000000 ] - [ 0.0044211700000000, 0.0017311600000000, 0.0000555400000000 ] - [ 0.0068738300000000, -0.0000683500000000, -0.0005502500000000 ] - [ 0.0068738300000000, -0.0000683500000000, 0.0005502500000000 ] - [ 0.0050845800000000, -0.0013676000000000, 0.0000166500000000 ] - [ 0.0050845800000000, -0.0013676000000000, -0.0000166500000000 ] - [ -0.0065503600000000, 0.0075041800000000, 0.0051093900000000 ] - [ -0.0065503600000000, 0.0075041800000000, -0.0051093900000000 ] - [ -0.0016108600000000, 0.0047911100000000, -0.0006624400000000 ] - [ -0.0016108600000000, 0.0047911100000000, 0.0006624400000000 ] - [ 0.0013521600000000, 0.0051660100000000, -0.0007666200000000 ] - [ 0.0013521600000000, 0.0051660100000000, 0.0007666200000000 ] - [ 0.0013539100000000, 0.0047493600000000, 0.0002181000000000 ] - [ 0.0013539100000000, 0.0047493600000000, -0.0002181000000000 ] - [ -0.0004034900000000, -0.0007777500000000, 0.0000000000000000 ] - [ -0.0001183500000000, -0.0003898500000000, -0.0001211900000000 ] - [ -0.0000256400000000, -0.0000949700000000, 0.0000000000000000 ] - [ -0.0001183500000000, -0.0003898500000000, 0.0001211900000000 ] - [ -0.0007739500000000, 0.0004912600000000, 0.0000000000000000 ] - [ 0.0002538800000000, 0.0002183400000000, -0.0000210500000000 ] - [ 0.0000777200000000, 0.0000612100000000, 0.0000000000000000 ] - [ 0.0002538800000000, 0.0002183400000000, 0.0000210500000000 ] - [ -0.0017282500000000, 0.0019758300000000, 0.0000000000000000 ] - [ -0.0002035000000000, 0.0001908000000000, -0.0000389800000000 ] - [ -0.0000543400000000, 0.0000538400000000, 0.0000000000000000 ] - [ -0.0002035000000000, 0.0001908000000000, 0.0000389800000000 ] - [ -0.0018076000000000, -0.0056922700000000, 0.0000000000000000 ] - [ -0.0000317100000000, -0.0004563600000000, -0.0000314400000000 ] - [ 0.0000072500000000, -0.0000965100000000, 0.0000000000000000 ] - [ -0.0000317100000000, -0.0004563600000000, 0.0000314400000000 ] - [ -0.0051432700000000, 0.0042605200000000, 0.0000000000000000 ] - [ -0.0055152400000000, 0.0040143200000000, 0.0000182900000000 ] - [ -0.0056029300000000, 0.0039955300000000, 0.0000000000000000 ] - [ -0.0055152400000000, 0.0040143200000000, -0.0000182900000000 ] - [ -0.0037164800000000, -0.0004972400000000, -0.0028028500000000 ] - [ -0.0037164800000000, -0.0004972400000000, 0.0028028500000000 ] - [ 0.0001963400000000, 0.0006126700000000, -0.0001724800000000 ] - [ 0.0001963400000000, 0.0006126700000000, 0.0001724800000000 ] - [ 0.0021228200000000, -0.0081716000000000, 0.0000000000000000 ] - [ 0.0022089100000000, -0.0082393000000000, 0.0010942400000000 ] - [ 0.0019333200000000, -0.0076543100000000, 0.0000000000000000 ] - [ 0.0022089100000000, -0.0082393000000000, -0.0010942400000000 ] - [ -0.0001361900000000, -0.0093465600000000, 0.0000000000000000 ] - [ -0.0015642800000000, -0.0075012300000000, -0.0000717100000000 ] - [ -0.0017163000000000, -0.0074362900000000, 0.0000000000000000 ] - [ -0.0015642800000000, -0.0075012300000000, 0.0000717100000000 ] - [ -0.0086174700000000, 0.0048539000000000, 0.0000000000000000 ] - [ -0.0039093200000000, 0.0059612100000000, 0.0007787000000000 ] - [ -0.0040374500000000, 0.0058804300000000, 0.0000000000000000 ] - [ -0.0039093200000000, 0.0059612100000000, -0.0007787000000000 ] - [ -0.0032520300000000, -0.0052067000000000, 0.0000000000000000 ] - [ -0.0037434500000000, -0.0051166700000000, -0.0008866900000000 ] - [ -0.0039627000000000, -0.0055784500000000, 0.0000000000000000 ] - [ -0.0037434500000000, -0.0051166700000000, 0.0008866900000000 ] - [ -0.0066065400000000, -0.0021259400000000, 0.0000000000000000 ] - [ -0.0073894600000000, -0.0017737500000000, 0.0000250900000000 ] - [ -0.0074559100000000, -0.0018147200000000, 0.0000000000000000 ] - [ -0.0073894600000000, -0.0017737500000000, -0.0000250900000000 ] - [ 0.0037628400000000, -0.0041634500000000, 0.0000000000000000 ] - [ 0.0052811100000000, -0.0037947200000000, -0.0000357600000000 ] - [ 0.0055951900000000, -0.0039693000000000, 0.0000000000000000 ] - [ 0.0052811100000000, -0.0037947200000000, 0.0000357600000000 ] - [ -0.0058769900000000, -0.0034519500000000, 0.0000000000000000 ] - [ -0.0059915900000000, -0.0038434700000000, -0.0000027800000000 ] - [ -0.0058375600000000, -0.0040042200000000, 0.0000000000000000 ] - [ -0.0059915900000000, -0.0038434700000000, 0.0000027800000000 ] - [ 0.0020625400000000, 0.0004178800000000, -0.0002815800000000 ] - [ 0.0020625400000000, 0.0004178800000000, 0.0002815800000000 ] - [ 0.0006738800000000, -0.0002404300000000, 0.0000797500000000 ] - [ 0.0006738800000000, -0.0002404300000000, -0.0000797500000000 ] - [ 0.0000592400000000, -0.0008385000000000, 0.0000613000000000 ] - [ 0.0000592400000000, -0.0008385000000000, -0.0000613000000000 ] - [ -0.0002139000000000, -0.0006228800000000, -0.0000264200000000 ] - [ -0.0002139000000000, -0.0006228800000000, 0.0000264200000000 ] - [ 0.0040551800000000, 0.0060546800000000, 0.0000000000000000 ] - [ 0.0040117400000000, 0.0058645200000000, -0.0001478900000000 ] - [ 0.0040035300000000, 0.0057532000000000, 0.0000000000000000 ] - [ 0.0040117400000000, 0.0058645200000000, 0.0001478900000000 ] - [ -0.0079634300000000, 0.0017350800000000, 0.0000000000000000 ] - [ -0.0075795400000000, 0.0019072100000000, -0.0000127800000000 ] - [ -0.0075260400000000, 0.0018543800000000, 0.0000000000000000 ] - [ -0.0075795400000000, 0.0019072100000000, 0.0000127800000000 ] - [ 0.0015013100000000, 0.0072558200000000, 0.0000000000000000 ] - [ 0.0018739700000000, 0.0070259900000000, -0.0005757200000000 ] - [ 0.0017300200000000, 0.0072836300000000, 0.0000000000000000 ] - [ 0.0018739700000000, 0.0070259900000000, 0.0005757200000000 ] - [ 0.0083711400000000, -0.0019293400000000, 0.0000000000000000 ] - [ 0.0078983200000000, -0.0019985700000000, -0.0000570300000000 ] - [ 0.0076107400000000, -0.0018824800000000, 0.0000000000000000 ] - [ 0.0078983200000000, -0.0019985700000000, 0.0000570300000000 ] - [ 0.0057432500000000, 0.0013630800000000, 0.0000000000000000 ] - [ 0.0069234900000000, 0.0016485800000000, 0.0000631500000000 ] - [ 0.0073045500000000, 0.0017712900000000, 0.0000000000000000 ] - [ 0.0069234900000000, 0.0016485800000000, -0.0000631500000000 ] - [ -0.0011267100000000, -0.0000901100000000, -0.0001032500000000 ] - [ -0.0011267100000000, -0.0000901100000000, 0.0001032500000000 ] - [ -0.0006000500000000, 0.0002750700000000, 0.0000144600000000 ] - [ -0.0006000500000000, 0.0002750700000000, -0.0000144600000000 ] - [ -0.0023508600000000, 0.0074303700000000, 0.0000000000000000 ] - [ -0.0021771400000000, 0.0075569400000000, 0.0000673200000000 ] - [ -0.0019278600000000, 0.0074872400000000, 0.0000000000000000 ] - [ -0.0021771400000000, 0.0075569400000000, -0.0000673200000000 ] - [ 0.0062270300000000, 0.0041002400000000, 0.0000000000000000 ] - [ 0.0060056100000000, 0.0040601900000000, 0.0000306600000000 ] - [ 0.0058760500000000, 0.0040491100000000, 0.0000000000000000 ] - [ 0.0060056100000000, 0.0040601900000000, -0.0000306600000000 ] - [ 0.0037814100000000, -0.0039139500000000, 0.0000000000000000 ] - [ 0.0039809800000000, -0.0055054300000000, 0.0000587900000000 ] - [ 0.0039996800000000, -0.0056798300000000, 0.0000000000000000 ] - [ 0.0039809800000000, -0.0055054300000000, -0.0000587900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004403600000000, 0.0004403600000000, -0.0319156900000000 ] - [ 0.0000184000000000, 0.0000184000000000, 0.0034569300000000 ] - [ 0.0001649800000000, 0.0001649800000000, 0.0001993400000000 ] - [ 0.0003067300000000, 0.0003067300000000, 0.0034093100000000 ] - [ -0.0001651500000000, 0.0001651400000000, -0.0001659500000000 ] - [ -0.0002031300000000, 0.0001306400000000, 0.0000335900000000 ] - [ -0.0001649400000000, 0.0001649900000000, 0.0000965200000000 ] - [ -0.0001264100000000, 0.0001990400000000, 0.0000339600000000 ] - [ -0.0001655800000000, -0.0001655800000000, -0.0000683900000000 ] - [ -0.0001556700000000, -0.0001556700000000, 0.0000000300000000 ] - [ -0.0001652000000000, -0.0001652000000000, 0.0000635300000000 ] - [ -0.0001745400000000, -0.0001745400000000, 0.0000006000000000 ] - [ 0.0001651400000000, -0.0001651500000000, -0.0001659500000000 ] - [ 0.0001306400000000, -0.0002031300000000, 0.0000335900000000 ] - [ 0.0001649900000000, -0.0001649400000000, 0.0000965200000000 ] - [ 0.0001990400000000, -0.0001264100000000, 0.0000339600000000 ] - [ -0.0054911500000000, 0.0040571500000000, -0.0000260700000000 ] - [ -0.0039912800000000, -0.0070836500000000, -0.0000348400000000 ] - [ -0.0047255600000000, -0.0017744000000000, 0.0009175000000000 ] - [ -0.0047503500000000, -0.0012437600000000, 0.0009188900000000 ] - [ 0.0040571500000000, -0.0054911500000000, -0.0000260700000000 ] - [ -0.0070836500000000, -0.0039912800000000, -0.0000348400000000 ] - [ -0.0017744000000000, -0.0047255600000000, 0.0009175000000000 ] - [ -0.0012437600000000, -0.0047503500000000, 0.0009188900000000 ] - [ 0.0011761600000000, -0.0047448400000000, -0.0005038200000000 ] - [ 0.0018418900000000, -0.0047295500000000, -0.0005107100000000 ] - [ 0.0016191900000000, -0.0047570700000000, 0.0005069000000000 ] - [ 0.0013978500000000, -0.0047152300000000, 0.0005073200000000 ] - [ -0.0047448400000000, 0.0011761600000000, -0.0005038200000000 ] - [ -0.0047295500000000, 0.0018418900000000, -0.0005107100000000 ] - [ -0.0047570700000000, 0.0016191900000000, 0.0005069000000000 ] - [ -0.0047152300000000, 0.0013978500000000, 0.0005073200000000 ] - [ 0.0046930400000000, 0.0014868800000000, -0.0003722300000000 ] - [ 0.0047798200000000, 0.0015282100000000, -0.0003758100000000 ] - [ 0.0047861100000000, 0.0015035300000000, 0.0003765500000000 ] - [ 0.0046883600000000, 0.0015129000000000, 0.0003774900000000 ] - [ 0.0056321000000000, -0.0049314700000000, -0.0001917000000000 ] - [ 0.0038416600000000, 0.0019301200000000, -0.0002165500000000 ] - [ 0.0045018000000000, -0.0012967800000000, 0.0009387100000000 ] - [ 0.0049679400000000, -0.0017174100000000, 0.0009350800000000 ] - [ -0.0049314700000000, 0.0056321000000000, -0.0001917000000000 ] - [ 0.0019301200000000, 0.0038416600000000, -0.0002165500000000 ] - [ -0.0012967800000000, 0.0045018000000000, 0.0009387100000000 ] - [ -0.0017174100000000, 0.0049679400000000, 0.0009350800000000 ] - [ 0.0014868800000000, 0.0046930400000000, -0.0003722300000000 ] - [ 0.0015282100000000, 0.0047798200000000, -0.0003758100000000 ] - [ 0.0015035300000000, 0.0047861100000000, 0.0003765500000000 ] - [ 0.0015129000000000, 0.0046883600000000, 0.0003774900000000 ] - [ 0.0000003300000000, 0.0000003300000000, 0.0002329400000000 ] - [ -0.0003152900000000, -0.0003152900000000, -0.0000175900000000 ] - [ -0.0000004600000000, -0.0000004600000000, -0.0001910600000000 ] - [ 0.0003163700000000, 0.0003163700000000, -0.0000185500000000 ] - [ -0.0000048100000000, 0.0000010300000000, 0.0007043800000000 ] - [ 0.0002597900000000, -0.0002241100000000, -0.0001026000000000 ] - [ -0.0000001500000000, 0.0000000000000000, -0.0000392200000000 ] - [ -0.0002578600000000, 0.0002234400000000, -0.0001023300000000 ] - [ 0.0000010300000000, -0.0000048100000000, 0.0007043800000000 ] - [ -0.0002241100000000, 0.0002597900000000, -0.0001026000000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0000392200000000 ] - [ 0.0002234400000000, -0.0002578600000000, -0.0001023300000000 ] - [ -0.0000093600000000, -0.0000093600000000, -0.0001766500000000 ] - [ 0.0004694400000000, 0.0004694400000000, 0.0000644700000000 ] - [ 0.0000003500000000, 0.0000003500000000, -0.0001777500000000 ] - [ -0.0004647300000000, -0.0004647300000000, 0.0000630900000000 ] - [ -0.0057223400000000, 0.0040028000000000, 0.0001555700000000 ] - [ -0.0059933100000000, 0.0040093200000000, 0.0000285800000000 ] - [ -0.0057278900000000, 0.0040027600000000, -0.0002420800000000 ] - [ -0.0054630900000000, 0.0039963600000000, 0.0000275300000000 ] - [ 0.0020429200000000, 0.0020429200000000, 0.0073839100000000 ] - [ -0.0014487200000000, -0.0014487200000000, 0.0077152000000000 ] - [ 0.0005408400000000, 0.0005408400000000, -0.0003992800000000 ] - [ 0.0002997500000000, 0.0002997500000000, -0.0003988100000000 ] - [ 0.0018206400000000, -0.0074588900000000, 0.0009062200000000 ] - [ 0.0017579000000000, -0.0073669500000000, -0.0002219700000000 ] - [ 0.0018211100000000, -0.0074603800000000, -0.0004554500000000 ] - [ 0.0018846100000000, -0.0075549000000000, -0.0002226000000000 ] - [ -0.0018244600000000, -0.0074569100000000, 0.0000210600000000 ] - [ -0.0017040100000000, -0.0077440500000000, 0.0000191300000000 ] - [ -0.0018227900000000, -0.0074613100000000, -0.0001899700000000 ] - [ -0.0019386400000000, -0.0071797100000000, 0.0000183300000000 ] - [ -0.0040077400000000, 0.0057249300000000, 0.0026947600000000 ] - [ -0.0046516100000000, 0.0058140000000000, -0.0006498600000000 ] - [ -0.0040029000000000, 0.0057277100000000, -0.0002677500000000 ] - [ -0.0033624200000000, 0.0056414300000000, -0.0006443300000000 ] - [ -0.0040026700000000, -0.0057272700000000, 0.0011376700000000 ] - [ -0.0036876500000000, -0.0056369300000000, -0.0003600200000000 ] - [ -0.0040028500000000, -0.0057265500000000, -0.0003852700000000 ] - [ -0.0043216000000000, -0.0058168800000000, -0.0003646600000000 ] - [ -0.0074569100000000, -0.0018244600000000, 0.0000210600000000 ] - [ -0.0077440500000000, -0.0017040100000000, 0.0000191300000000 ] - [ -0.0074613100000000, -0.0018227900000000, -0.0001899700000000 ] - [ -0.0071797100000000, -0.0019386400000000, 0.0000183300000000 ] - [ 0.0057249300000000, -0.0040077400000000, 0.0026947600000000 ] - [ 0.0058140000000000, -0.0046516100000000, -0.0006498600000000 ] - [ 0.0057277100000000, -0.0040029000000000, -0.0002677500000000 ] - [ 0.0056414300000000, -0.0033624200000000, -0.0006443300000000 ] - [ -0.0057272700000000, -0.0040026700000000, 0.0011376700000000 ] - [ -0.0056369300000000, -0.0036876500000000, -0.0003600200000000 ] - [ -0.0057265500000000, -0.0040028500000000, -0.0003852700000000 ] - [ -0.0058168800000000, -0.0043216000000000, -0.0003646600000000 ] - [ 0.0008881100000000, 0.0000168500000000, 0.0001703000000000 ] - [ -0.0000513700000000, -0.0008581400000000, 0.0001727500000000 ] - [ 0.0003110000000000, -0.0004633900000000, -0.0001360500000000 ] - [ 0.0005249400000000, -0.0003744400000000, -0.0001359300000000 ] - [ -0.0003965600000000, -0.0003965600000000, 0.0000576700000000 ] - [ -0.0004417500000000, -0.0004417500000000, 0.0000587400000000 ] - [ -0.0004248300000000, -0.0004248300000000, -0.0000629500000000 ] - [ -0.0004115000000000, -0.0004115000000000, -0.0000632400000000 ] - [ 0.0040026700000000, 0.0057272100000000, 0.0001091500000000 ] - [ 0.0040633500000000, 0.0059093800000000, 0.0000157900000000 ] - [ 0.0040025200000000, 0.0057279300000000, -0.0001429400000000 ] - [ 0.0039419600000000, 0.0055441900000000, 0.0000151400000000 ] - [ -0.0074588900000000, 0.0018206400000000, 0.0009062200000000 ] - [ -0.0073669500000000, 0.0017579000000000, -0.0002219700000000 ] - [ -0.0074603800000000, 0.0018211100000000, -0.0004554500000000 ] - [ -0.0075549000000000, 0.0018846100000000, -0.0002226000000000 ] - [ 0.0018265600000000, 0.0074586900000000, 0.0018260400000000 ] - [ 0.0023852100000000, 0.0071373200000000, -0.0004200500000000 ] - [ 0.0018211900000000, 0.0074614200000000, -0.0003877700000000 ] - [ 0.0012622500000000, 0.0077838100000000, -0.0004190000000000 ] - [ 0.0074601400000000, -0.0018216200000000, 0.0007265700000000 ] - [ 0.0077195800000000, -0.0020100900000000, -0.0002275100000000 ] - [ 0.0074610600000000, -0.0018212200000000, -0.0002551400000000 ] - [ 0.0072036100000000, -0.0016336000000000, -0.0002291800000000 ] - [ 0.0074586900000000, 0.0018265600000000, 0.0018260400000000 ] - [ 0.0071373200000000, 0.0023852100000000, -0.0004200500000000 ] - [ 0.0074614200000000, 0.0018211900000000, -0.0003877700000000 ] - [ 0.0077838100000000, 0.0012622500000000, -0.0004190000000000 ] - [ 0.0000168500000000, 0.0008881100000000, 0.0001703000000000 ] - [ -0.0008581400000000, -0.0000513700000000, 0.0001727500000000 ] - [ -0.0004633900000000, 0.0003110000000000, -0.0001360500000000 ] - [ -0.0003744400000000, 0.0005249400000000, -0.0001359300000000 ] - [ -0.0018216200000000, 0.0074601400000000, 0.0007265700000000 ] - [ -0.0020100900000000, 0.0077195800000000, -0.0002275100000000 ] - [ -0.0018212200000000, 0.0074610600000000, -0.0002551400000000 ] - [ -0.0016336000000000, 0.0072036100000000, -0.0002291800000000 ] - [ 0.0057272100000000, 0.0040026700000000, 0.0001091500000000 ] - [ 0.0059093800000000, 0.0040633500000000, 0.0000157900000000 ] - [ 0.0057279300000000, 0.0040025200000000, -0.0001429400000000 ] - [ 0.0055441900000000, 0.0039419600000000, 0.0000151400000000 ] - [ 0.0040028000000000, -0.0057223400000000, 0.0001555700000000 ] - [ 0.0040093200000000, -0.0059933100000000, 0.0000285800000000 ] - [ 0.0040027600000000, -0.0057278900000000, -0.0002420800000000 ] - [ 0.0039963600000000, -0.0054630900000000, 0.0000275300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0028382500000000, 0.0013285700000000, -0.0007579400000000 ] - [ -0.0002615900000000, 0.0000861800000000, -0.0000123000000000 ] - [ -0.0002615900000000, 0.0000861800000000, 0.0000123000000000 ] - [ -0.0028382500000000, 0.0013285700000000, 0.0007579400000000 ] - [ -0.0022893800000000, 0.0029483600000000, -0.0008997900000000 ] - [ -0.0005141600000000, 0.0002201100000000, -0.0002349600000000 ] - [ -0.0005141600000000, 0.0002201100000000, 0.0002349600000000 ] - [ -0.0022893800000000, 0.0029483600000000, 0.0008997900000000 ] - [ 0.0005794200000000, -0.0005971900000000, 0.0000433800000000 ] - [ 0.0001489700000000, -0.0001797300000000, 0.0000494700000000 ] - [ 0.0001489700000000, -0.0001797300000000, -0.0000494700000000 ] - [ 0.0005794200000000, -0.0005971900000000, -0.0000433800000000 ] - [ 0.0016592400000000, -0.0004890100000000, -0.0000067100000000 ] - [ 0.0005795300000000, -0.0001839800000000, 0.0000210500000000 ] - [ 0.0005795300000000, -0.0001839800000000, -0.0000210500000000 ] - [ 0.0016592400000000, -0.0004890100000000, 0.0000067100000000 ] - [ -0.1025938300000000, 0.0179820600000000, 0.0000000000000000 ] - [ -0.0230117800000000, -0.0066403200000000, -0.0026347900000000 ] - [ -0.0047227400000000, -0.0003987300000000, 0.0000000000000000 ] - [ -0.0230117800000000, -0.0066403200000000, 0.0026347900000000 ] - [ 0.0115162000000000, -0.0192608900000000, 0.0000000000000000 ] - [ -0.0014704000000000, -0.0069717200000000, -0.0040053400000000 ] - [ -0.0017192000000000, -0.0047786300000000, 0.0000000000000000 ] - [ -0.0014704000000000, -0.0069717200000000, 0.0040053400000000 ] - [ 0.0017152900000000, -0.0114505600000000, 0.0000000000000000 ] - [ 0.0008498000000000, -0.0072702500000000, 0.0037579900000000 ] - [ 0.0010159300000000, -0.0044789300000000, 0.0000000000000000 ] - [ 0.0008498000000000, -0.0072702500000000, -0.0037579900000000 ] - [ -0.0026174000000000, 0.0030270600000000, 0.0000000000000000 ] - [ -0.0032170300000000, 0.0025111000000000, -0.0001302900000000 ] - [ -0.0038439900000000, 0.0017915100000000, 0.0000000000000000 ] - [ -0.0032170300000000, 0.0025111000000000, 0.0001302900000000 ] - [ 0.0122344200000000, 0.0029158800000000, 0.0000000000000000 ] - [ 0.0089512400000000, 0.0018942000000000, 0.0005418400000000 ] - [ 0.0055753300000000, 0.0010140400000000, 0.0000000000000000 ] - [ 0.0089512400000000, 0.0018942000000000, -0.0005418400000000 ] - [ 0.0031184900000000, -0.0030654900000000, 0.0000000000000000 ] - [ 0.0034574000000000, -0.0023091300000000, -0.0004043200000000 ] - [ 0.0038815000000000, -0.0019705300000000, 0.0000000000000000 ] - [ 0.0034574000000000, -0.0023091300000000, 0.0004043200000000 ] - [ 0.0053417900000000, 0.0114660800000000, 0.0000000000000000 ] - [ 0.0011210200000000, 0.0072712200000000, 0.0041701000000000 ] - [ -0.0016294000000000, 0.0044796200000000, 0.0000000000000000 ] - [ 0.0011210200000000, 0.0072712200000000, -0.0041701000000000 ] - [ 0.0041699900000000, 0.0072604400000000, 0.0000000000000000 ] - [ 0.0029921300000000, 0.0059664600000000, -0.0022559500000000 ] - [ 0.0018972300000000, 0.0047190800000000, 0.0000000000000000 ] - [ 0.0029921300000000, 0.0059664600000000, 0.0022559500000000 ] - [ 0.0143894300000000, 0.0029583100000000, -0.0022490800000000 ] - [ 0.0000217300000000, 0.0002012900000000, -0.0004686400000000 ] - [ 0.0000217300000000, 0.0002012900000000, 0.0004686400000000 ] - [ 0.0143894300000000, 0.0029583100000000, 0.0022490800000000 ] - [ 0.0149645300000000, -0.0067775300000000, 0.0032431200000000 ] - [ -0.0004934200000000, 0.0002325100000000, -0.0000750800000000 ] - [ -0.0004934200000000, 0.0002325100000000, 0.0000750800000000 ] - [ 0.0149645300000000, -0.0067775300000000, -0.0032431200000000 ] - [ 0.0006790600000000, -0.0004983900000000, 0.0001319700000000 ] - [ 0.0001440200000000, -0.0000877900000000, -0.0000159300000000 ] - [ 0.0001440200000000, -0.0000877900000000, 0.0000159300000000 ] - [ 0.0006790600000000, -0.0004983900000000, -0.0001319700000000 ] - [ -0.0004337000000000, 0.0004153000000000, -0.0003883700000000 ] - [ -0.0000434800000000, -0.0000091600000000, -0.0004063100000000 ] - [ -0.0000434800000000, -0.0000091600000000, 0.0004063100000000 ] - [ -0.0004337000000000, 0.0004153000000000, 0.0003883700000000 ] - [ -0.0061710500000000, 0.0040175800000000, -0.0000506800000000 ] - [ -0.0061556900000000, 0.0040616800000000, -0.0000331800000000 ] - [ -0.0061556900000000, 0.0040616800000000, 0.0000331800000000 ] - [ -0.0061710500000000, 0.0040175800000000, 0.0000506800000000 ] - [ 0.0219631700000000, -0.0261828500000000, 0.0000000000000000 ] - [ 0.0024528600000000, 0.0004159300000000, 0.0015923300000000 ] - [ 0.0008835700000000, -0.0000974800000000, 0.0000000000000000 ] - [ 0.0024528600000000, 0.0004159300000000, -0.0015923300000000 ] - [ 0.0002408600000000, -0.0082108100000000, -0.0005068300000000 ] - [ 0.0014774800000000, -0.0068664900000000, -0.0007309800000000 ] - [ 0.0014774800000000, -0.0068664900000000, 0.0007309800000000 ] - [ 0.0002408600000000, -0.0082108100000000, 0.0005068300000000 ] - [ -0.0028874300000000, -0.0076506300000000, 0.0004508700000000 ] - [ -0.0024010900000000, -0.0078615100000000, 0.0005057800000000 ] - [ -0.0024010900000000, -0.0078615100000000, -0.0005057800000000 ] - [ -0.0028874300000000, -0.0076506300000000, -0.0004508700000000 ] - [ -0.0035990500000000, 0.0043001800000000, -0.0008279900000000 ] - [ -0.0037119800000000, 0.0052473300000000, -0.0010101900000000 ] - [ -0.0037119800000000, 0.0052473300000000, 0.0010101900000000 ] - [ -0.0035990500000000, 0.0043001800000000, 0.0008279900000000 ] - [ -0.0060151700000000, -0.0044547600000000, 0.0018867400000000 ] - [ -0.0041243700000000, -0.0059294500000000, 0.0005150500000000 ] - [ -0.0041243700000000, -0.0059294500000000, -0.0005150500000000 ] - [ -0.0060151700000000, -0.0044547600000000, -0.0018867400000000 ] - [ -0.0127992000000000, 0.0005494800000000, 0.0005524700000000 ] - [ -0.0079464000000000, -0.0023157700000000, 0.0002025300000000 ] - [ -0.0079464000000000, -0.0023157700000000, -0.0002025300000000 ] - [ -0.0127992000000000, 0.0005494800000000, -0.0005524700000000 ] - [ 0.0065447800000000, -0.0039195100000000, 0.0001773500000000 ] - [ 0.0062364900000000, -0.0040837700000000, 0.0000492300000000 ] - [ 0.0062364900000000, -0.0040837700000000, -0.0000492300000000 ] - [ 0.0065447800000000, -0.0039195100000000, -0.0001773500000000 ] - [ 0.0138653900000000, -0.0010681800000000, -0.0059131900000000 ] - [ -0.0039158500000000, -0.0036387700000000, -0.0017379600000000 ] - [ -0.0039158500000000, -0.0036387700000000, 0.0017379600000000 ] - [ 0.0138653900000000, -0.0010681800000000, 0.0059131900000000 ] - [ -0.0034356800000000, -0.0028469900000000, 0.0000000000000000 ] - [ -0.0019571500000000, -0.0019644400000000, -0.0001102300000000 ] - [ 0.0001705300000000, -0.0007298900000000, 0.0000000000000000 ] - [ -0.0019571500000000, -0.0019644400000000, 0.0001102300000000 ] - [ -0.0028829300000000, 0.0005721300000000, 0.0000000000000000 ] - [ -0.0019167200000000, 0.0002784800000000, 0.0000277700000000 ] - [ -0.0009892500000000, 0.0000554700000000, 0.0000000000000000 ] - [ -0.0019167200000000, 0.0002784800000000, -0.0000277700000000 ] - [ 0.0024981100000000, 0.0033154800000000, 0.0003536600000000 ] - [ 0.0039486300000000, 0.0056553000000000, 0.0003090700000000 ] - [ 0.0039486300000000, 0.0056553000000000, -0.0003090700000000 ] - [ 0.0024981100000000, 0.0033154800000000, -0.0003536600000000 ] - [ -0.0070195400000000, 0.0014531600000000, 0.0001731500000000 ] - [ -0.0071988200000000, 0.0017159800000000, 0.0001287600000000 ] - [ -0.0071988200000000, 0.0017159800000000, -0.0001287600000000 ] - [ -0.0070195400000000, 0.0014531600000000, -0.0001731500000000 ] - [ 0.0015687100000000, 0.0093549700000000, 0.0014989100000000 ] - [ 0.0022238000000000, 0.0081576100000000, 0.0007655800000000 ] - [ 0.0022238000000000, 0.0081576100000000, -0.0007655800000000 ] - [ 0.0015687100000000, 0.0093549700000000, -0.0014989100000000 ] - [ 0.0062769300000000, -0.0013509600000000, 0.0003481200000000 ] - [ 0.0069630000000000, -0.0016585100000000, 0.0000459800000000 ] - [ 0.0069630000000000, -0.0016585100000000, -0.0000459800000000 ] - [ 0.0062769300000000, -0.0013509600000000, -0.0003481200000000 ] - [ 0.0116997800000000, 0.0092596300000000, -0.0038336600000000 ] - [ 0.0096153200000000, 0.0030279600000000, 0.0024111400000000 ] - [ 0.0096153200000000, 0.0030279600000000, -0.0024111400000000 ] - [ 0.0116997800000000, 0.0092596300000000, 0.0038336600000000 ] - [ 0.0023779800000000, 0.0016868400000000, 0.0000000000000000 ] - [ 0.0012433600000000, 0.0013266200000000, -0.0000420800000000 ] - [ 0.0001342100000000, 0.0009088600000000, 0.0000000000000000 ] - [ 0.0012433600000000, 0.0013266200000000, 0.0000420800000000 ] - [ -0.0022866700000000, 0.0099514300000000, -0.0022317100000000 ] - [ -0.0012605600000000, 0.0069095700000000, -0.0001385900000000 ] - [ -0.0012605600000000, 0.0069095700000000, 0.0001385900000000 ] - [ -0.0022866700000000, 0.0099514300000000, 0.0022317100000000 ] - [ -0.0003342600000000, 0.0031006500000000, -0.0004360400000000 ] - [ 0.0052110600000000, 0.0038563000000000, -0.0001950700000000 ] - [ 0.0052110600000000, 0.0038563000000000, 0.0001950700000000 ] - [ -0.0003342600000000, 0.0031006500000000, 0.0004360400000000 ] - [ 0.0040141200000000, -0.0052264200000000, -0.0005827900000000 ] - [ 0.0038753800000000, -0.0050837700000000, -0.0010325300000000 ] - [ 0.0038753800000000, -0.0050837700000000, 0.0010325300000000 ] - [ 0.0040141200000000, -0.0052264200000000, 0.0005827900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0031508500000000, -0.0010119800000000, 0.0007413300000000 ] - [ 0.0005926100000000, 0.0002451100000000, 0.0000113200000000 ] - [ 0.0005926100000000, 0.0002451100000000, -0.0000113200000000 ] - [ 0.0031508500000000, -0.0010119800000000, -0.0007413300000000 ] - [ 0.0019663700000000, -0.0026052500000000, 0.0008915600000000 ] - [ 0.0001824400000000, 0.0001121300000000, 0.0002330200000000 ] - [ 0.0001824400000000, 0.0001121300000000, -0.0002330200000000 ] - [ 0.0019663700000000, -0.0026052500000000, -0.0008915600000000 ] - [ -0.0009101600000000, 0.0002611000000000, -0.0000431300000000 ] - [ -0.0004808500000000, -0.0001533200000000, -0.0000489800000000 ] - [ -0.0004808500000000, -0.0001533200000000, 0.0000489800000000 ] - [ -0.0009101600000000, 0.0002611000000000, 0.0000431300000000 ] - [ -0.0013229200000000, 0.0001592700000000, 0.0000073100000000 ] - [ -0.0002456800000000, -0.0001477300000000, -0.0000206700000000 ] - [ -0.0002456800000000, -0.0001477300000000, 0.0000206700000000 ] - [ -0.0013229200000000, 0.0001592700000000, -0.0000073100000000 ] - [ 0.0933628200000000, -0.0213144200000000, 0.0000000000000000 ] - [ 0.0134947200000000, 0.0036128500000000, 0.0025641400000000 ] - [ -0.0047511300000000, -0.0026130900000000, 0.0000000000000000 ] - [ 0.0134947200000000, 0.0036128500000000, -0.0025641400000000 ] - [ -0.0144503900000000, 0.0098924100000000, 0.0000000000000000 ] - [ -0.0015342900000000, -0.0024956200000000, 0.0040018100000000 ] - [ -0.0012965500000000, -0.0046962000000000, 0.0000000000000000 ] - [ -0.0015342900000000, -0.0024956200000000, -0.0040018100000000 ] - [ 0.0012885400000000, 0.0019460300000000, 0.0000000000000000 ] - [ 0.0021583700000000, -0.0022087500000000, -0.0037517200000000 ] - [ 0.0019993100000000, -0.0049952600000000, 0.0000000000000000 ] - [ 0.0021583700000000, -0.0022087500000000, 0.0037517200000000 ] - [ -0.0068427900000000, 0.0000019000000000, 0.0000000000000000 ] - [ -0.0062497200000000, 0.0005065300000000, 0.0001284500000000 ] - [ -0.0056281700000000, 0.0012253000000000, 0.0000000000000000 ] - [ -0.0062497200000000, 0.0005065300000000, -0.0001284500000000 ] - [ -0.0027397400000000, 0.0001039300000000, 0.0000000000000000 ] - [ 0.0005343900000000, 0.0011230200000000, -0.0005272600000000 ] - [ 0.0038992100000000, 0.0020016900000000, 0.0000000000000000 ] - [ 0.0005343900000000, 0.0011230200000000, 0.0005272600000000 ] - [ 0.0063518600000000, 0.0000347100000000, 0.0000000000000000 ] - [ 0.0060129900000000, -0.0007118300000000, 0.0003999400000000 ] - [ 0.0055907700000000, -0.0010476600000000, 0.0000000000000000 ] - [ 0.0060129900000000, -0.0007118300000000, -0.0003999400000000 ] - [ -0.0083097500000000, -0.0019302700000000, 0.0000000000000000 ] - [ -0.0041428000000000, 0.0022092100000000, -0.0041529100000000 ] - [ -0.0013899200000000, 0.0049953500000000, 0.0000000000000000 ] - [ -0.0041428000000000, 0.0022092100000000, 0.0041529100000000 ] - [ -0.0011507800000000, 0.0022016600000000, 0.0000000000000000 ] - [ 0.0000287300000000, 0.0035016300000000, 0.0022573600000000 ] - [ 0.0011216200000000, 0.0047533000000000, 0.0000000000000000 ] - [ 0.0000287300000000, 0.0035016300000000, -0.0022573600000000 ] - [ -0.0144320700000000, -0.0029970500000000, 0.0023232200000000 ] - [ -0.0000175800000000, -0.0001993900000000, 0.0004645600000000 ] - [ -0.0000175800000000, -0.0001993900000000, -0.0004645600000000 ] - [ -0.0144320700000000, -0.0029970500000000, -0.0023232200000000 ] - [ -0.0147977800000000, 0.0067413600000000, -0.0031453400000000 ] - [ 0.0004901100000000, -0.0002309600000000, 0.0000733100000000 ] - [ 0.0004901100000000, -0.0002309600000000, -0.0000733100000000 ] - [ -0.0147977800000000, 0.0067413600000000, 0.0031453400000000 ] - [ -0.0006721000000000, 0.0004918500000000, -0.0001273800000000 ] - [ -0.0001433100000000, 0.0000865700000000, 0.0000162100000000 ] - [ -0.0001433100000000, 0.0000865700000000, -0.0000162100000000 ] - [ -0.0006721000000000, 0.0004918500000000, 0.0001273800000000 ] - [ 0.0004317800000000, -0.0004118900000000, 0.0003859900000000 ] - [ 0.0000421100000000, 0.0000090600000000, 0.0004066600000000 ] - [ 0.0000421100000000, 0.0000090600000000, -0.0004066600000000 ] - [ 0.0004317800000000, -0.0004118900000000, -0.0003859900000000 ] - [ -0.0052850300000000, 0.0039892300000000, 0.0000491900000000 ] - [ -0.0053008800000000, 0.0039461400000000, 0.0000341500000000 ] - [ -0.0053008800000000, 0.0039461400000000, -0.0000341500000000 ] - [ -0.0052850300000000, 0.0039892300000000, -0.0000491900000000 ] - [ -0.0211648600000000, 0.0275786200000000, 0.0000000000000000 ] - [ -0.0016155500000000, 0.0004312700000000, -0.0015821200000000 ] - [ -0.0000447200000000, 0.0009375100000000, 0.0000000000000000 ] - [ -0.0016155500000000, 0.0004312700000000, 0.0015821200000000 ] - [ 0.0034062200000000, -0.0067148800000000, 0.0005018800000000 ] - [ 0.0021689900000000, -0.0080569500000000, 0.0007290600000000 ] - [ 0.0021689900000000, -0.0080569500000000, -0.0007290600000000 ] - [ 0.0034062200000000, -0.0067148800000000, -0.0005018800000000 ] - [ -0.0007651400000000, -0.0072634800000000, -0.0004531700000000 ] - [ -0.0012453000000000, -0.0070581000000000, -0.0005072500000000 ] - [ -0.0012453000000000, -0.0070581000000000, 0.0005072500000000 ] - [ -0.0007651400000000, -0.0072634800000000, 0.0004531700000000 ] - [ -0.0044040000000000, 0.0071461300000000, 0.0008134300000000 ] - [ -0.0042947900000000, 0.0062066800000000, 0.0010077200000000 ] - [ -0.0042947900000000, 0.0062066800000000, -0.0010077200000000 ] - [ -0.0044040000000000, 0.0071461300000000, -0.0008134300000000 ] - [ -0.0019857900000000, -0.0070181600000000, -0.0018814400000000 ] - [ -0.0038844500000000, -0.0055288100000000, -0.0005122300000000 ] - [ -0.0038844500000000, -0.0055288100000000, 0.0005122300000000 ] - [ -0.0019857900000000, -0.0070181600000000, 0.0018814400000000 ] - [ -0.0021377100000000, -0.0041948500000000, -0.0005578800000000 ] - [ -0.0069722000000000, -0.0013302200000000, -0.0002047600000000 ] - [ -0.0069722000000000, -0.0013302200000000, 0.0002047600000000 ] - [ -0.0021377100000000, -0.0041948500000000, 0.0005578800000000 ] - [ 0.0049149500000000, -0.0040857900000000, -0.0001749700000000 ] - [ 0.0052204100000000, -0.0039228700000000, -0.0000481300000000 ] - [ 0.0052204100000000, -0.0039228700000000, 0.0000481300000000 ] - [ 0.0049149500000000, -0.0040857900000000, 0.0001749700000000 ] - [ -0.0258044100000000, -0.0071763500000000, 0.0067043200000000 ] - [ -0.0075296800000000, -0.0043663200000000, 0.0017422800000000 ] - [ -0.0075296800000000, -0.0043663200000000, -0.0017422800000000 ] - [ -0.0258044100000000, -0.0071763500000000, -0.0067043200000000 ] - [ 0.0042473800000000, 0.0019868700000000, 0.0000000000000000 ] - [ 0.0027986200000000, 0.0011209400000000, 0.0001078300000000 ] - [ 0.0006693500000000, -0.0001105200000000, 0.0000000000000000 ] - [ 0.0027986200000000, 0.0011209400000000, -0.0001078300000000 ] - [ 0.0020360900000000, -0.0014062500000000, 0.0000000000000000 ] - [ 0.0010715300000000, -0.0011131000000000, -0.0000287500000000 ] - [ 0.0001481400000000, -0.0008925300000000, 0.0000000000000000 ] - [ 0.0010715300000000, -0.0011131000000000, 0.0000287500000000 ] - [ 0.0055061100000000, 0.0081389100000000, -0.0003573300000000 ] - [ 0.0040569100000000, 0.0057997500000000, -0.0003087500000000 ] - [ 0.0040569100000000, 0.0057997500000000, 0.0003087500000000 ] - [ 0.0055061100000000, 0.0081389100000000, 0.0003573300000000 ] - [ -0.0079024800000000, 0.0021937200000000, -0.0001715600000000 ] - [ -0.0077235500000000, 0.0019309900000000, -0.0001282700000000 ] - [ -0.0077235500000000, 0.0019309900000000, 0.0001282700000000 ] - [ -0.0079024800000000, 0.0021937200000000, 0.0001715600000000 ] - [ 0.0020619600000000, 0.0055809600000000, -0.0014866800000000 ] - [ 0.0014204300000000, 0.0067648700000000, -0.0007662100000000 ] - [ 0.0014204300000000, 0.0067648700000000, 0.0007662100000000 ] - [ 0.0020619600000000, 0.0055809600000000, 0.0014866800000000 ] - [ 0.0086361000000000, -0.0022917100000000, -0.0003426500000000 ] - [ 0.0079577100000000, -0.0019862000000000, -0.0000459600000000 ] - [ 0.0079577100000000, -0.0019862000000000, 0.0000459600000000 ] - [ 0.0086361000000000, -0.0022917100000000, 0.0003426500000000 ] - [ 0.0034761000000000, -0.0054359700000000, 0.0041218400000000 ] - [ 0.0053075000000000, 0.0006148100000000, -0.0024012600000000 ] - [ 0.0053075000000000, 0.0006148100000000, 0.0024012600000000 ] - [ 0.0034761000000000, -0.0054359700000000, -0.0041218400000000 ] - [ -0.0032060300000000, -0.0008452300000000, 0.0000000000000000 ] - [ -0.0020765800000000, -0.0004849900000000, 0.0000428700000000 ] - [ -0.0009713400000000, -0.0000684900000000, 0.0000000000000000 ] - [ -0.0020765800000000, -0.0004849900000000, -0.0000428700000000 ] - [ -0.0013391900000000, 0.0049384000000000, 0.0022558700000000 ] - [ -0.0023840600000000, 0.0080117700000000, 0.0001358100000000 ] - [ -0.0023840600000000, 0.0080117700000000, -0.0001358100000000 ] - [ -0.0013391900000000, 0.0049384000000000, -0.0022558700000000 ] - [ 0.0117612200000000, 0.0049087200000000, 0.0004213200000000 ] - [ 0.0062396500000000, 0.0041497400000000, 0.0001918600000000 ] - [ 0.0062396500000000, 0.0041497400000000, -0.0001918600000000 ] - [ 0.0117612200000000, 0.0049087200000000, -0.0004213200000000 ] - [ 0.0039937000000000, -0.0062287800000000, 0.0005798600000000 ] - [ 0.0041320100000000, -0.0063710600000000, 0.0010316100000000 ] - [ 0.0041320100000000, -0.0063710600000000, -0.0010316100000000 ] - [ 0.0039937000000000, -0.0062287800000000, -0.0005798600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023945400000000, 0.0061107200000000, 0.0056084100000000 ] - [ 0.0003922600000000, 0.0001325600000000, 0.0002670800000000 ] - [ 0.0003922600000000, 0.0001325600000000, -0.0002670800000000 ] - [ 0.0023945400000000, 0.0061107200000000, -0.0056084100000000 ] - [ 0.0012686500000000, 0.0052134700000000, -0.0034089500000000 ] - [ -0.0000257100000000, 0.0002687600000000, -0.0002116200000000 ] - [ -0.0000257100000000, 0.0002687600000000, 0.0002116200000000 ] - [ 0.0012686500000000, 0.0052134700000000, 0.0034089500000000 ] - [ -0.0004537400000000, -0.0000077700000000, 0.0000208900000000 ] - [ -0.0003878300000000, -0.0000104800000000, -0.0000040600000000 ] - [ -0.0003878300000000, -0.0000104800000000, 0.0000040600000000 ] - [ -0.0004537400000000, -0.0000077700000000, -0.0000208900000000 ] - [ -0.0005254800000000, -0.0008055300000000, 0.0003328800000000 ] - [ 0.0000203000000000, -0.0003082900000000, 0.0001098100000000 ] - [ 0.0000203000000000, -0.0003082900000000, -0.0001098100000000 ] - [ -0.0005254800000000, -0.0008055300000000, -0.0003328800000000 ] - [ 0.0159798000000000, -0.1483998700000000, 0.0000000000000000 ] - [ -0.0098720000000000, -0.0108298800000000, -0.0018230500000000 ] - [ -0.0036293500000000, -0.0018055100000000, 0.0000000000000000 ] - [ -0.0098720000000000, -0.0108298800000000, 0.0018230500000000 ] - [ -0.0290801400000000, 0.0083271000000000, 0.0000000000000000 ] - [ -0.0022697400000000, -0.0047058300000000, 0.0038533600000000 ] - [ -0.0013474100000000, -0.0049504200000000, 0.0000000000000000 ] - [ -0.0022697400000000, -0.0047058300000000, -0.0038533600000000 ] - [ -0.0038983400000000, 0.0020642800000000, 0.0000000000000000 ] - [ 0.0009676000000000, -0.0021073300000000, -0.0033175900000000 ] - [ 0.0020647600000000, -0.0048524300000000, 0.0000000000000000 ] - [ 0.0009676000000000, -0.0021073300000000, 0.0033175900000000 ] - [ -0.0062475600000000, 0.0029951100000000, 0.0000000000000000 ] - [ -0.0057387900000000, 0.0017988600000000, 0.0014619500000000 ] - [ -0.0050192600000000, 0.0013555100000000, 0.0000000000000000 ] - [ -0.0057387900000000, 0.0017988600000000, -0.0014619500000000 ] - [ 0.0061482400000000, 0.0028540900000000, 0.0000000000000000 ] - [ 0.0051250500000000, 0.0019950200000000, -0.0006543000000000 ] - [ 0.0042433000000000, 0.0014579200000000, 0.0000000000000000 ] - [ 0.0051250500000000, 0.0019950200000000, 0.0006543000000000 ] - [ 0.0062781600000000, 0.0033434200000000, 0.0000000000000000 ] - [ 0.0055326300000000, 0.0002571000000000, 0.0010105800000000 ] - [ 0.0051971800000000, -0.0009275000000000, 0.0000000000000000 ] - [ 0.0055326300000000, 0.0002571000000000, -0.0010105800000000 ] - [ 0.0039469900000000, 0.0049445900000000, 0.0000000000000000 ] - [ -0.0009695800000000, 0.0040756400000000, 0.0013656100000000 ] - [ -0.0020674900000000, 0.0042427200000000, 0.0000000000000000 ] - [ -0.0009695800000000, 0.0040756400000000, -0.0013656100000000 ] - [ 0.0025611900000000, 0.0074019100000000, 0.0000000000000000 ] - [ 0.0018502700000000, 0.0062221900000000, -0.0002442500000000 ] - [ 0.0013299700000000, 0.0051267600000000, 0.0000000000000000 ] - [ 0.0018502700000000, 0.0062221900000000, 0.0002442500000000 ] - [ 0.0064147100000000, -0.0035332000000000, 0.0017459000000000 ] - [ 0.0000148400000000, -0.0004390100000000, -0.0002668400000000 ] - [ 0.0000148400000000, -0.0004390100000000, 0.0002668400000000 ] - [ 0.0064147100000000, -0.0035332000000000, -0.0017459000000000 ] - [ -0.0026608900000000, -0.0076769500000000, -0.0022352700000000 ] - [ -0.0004490700000000, -0.0001534700000000, -0.0000905900000000 ] - [ -0.0004490700000000, -0.0001534700000000, 0.0000905900000000 ] - [ -0.0026608900000000, -0.0076769500000000, 0.0022352700000000 ] - [ -0.0007091300000000, 0.0019170200000000, -0.0004644000000000 ] - [ -0.0000956300000000, 0.0003320200000000, -0.0000288900000000 ] - [ -0.0000956300000000, 0.0003320200000000, 0.0000288900000000 ] - [ -0.0007091300000000, 0.0019170200000000, 0.0004644000000000 ] - [ 0.0002017800000000, 0.0015797600000000, 0.0000722500000000 ] - [ -0.0000207600000000, 0.0006883300000000, 0.0001388000000000 ] - [ -0.0000207600000000, 0.0006883300000000, -0.0001388000000000 ] - [ 0.0002017800000000, 0.0015797600000000, -0.0000722500000000 ] - [ -0.0053883500000000, 0.0037733300000000, -0.0002369400000000 ] - [ -0.0051516500000000, 0.0038192300000000, -0.0004960900000000 ] - [ -0.0051516500000000, 0.0038192300000000, 0.0004960900000000 ] - [ -0.0053883500000000, 0.0037733300000000, 0.0002369400000000 ] - [ -0.0184098800000000, 0.0934444200000000, 0.0000000000000000 ] - [ 0.0001239000000000, 0.0029767700000000, -0.0024149700000000 ] - [ -0.0000591100000000, 0.0008942500000000, 0.0000000000000000 ] - [ 0.0001239000000000, 0.0029767700000000, 0.0024149700000000 ] - [ 0.0026712800000000, -0.0051277400000000, -0.0007854000000000 ] - [ 0.0019105700000000, -0.0070501500000000, -0.0002804500000000 ] - [ 0.0019105700000000, -0.0070501500000000, 0.0002804500000000 ] - [ 0.0026712800000000, -0.0051277400000000, 0.0007854000000000 ] - [ -0.0011199000000000, -0.0090952200000000, 0.0002001000000000 ] - [ -0.0018651600000000, -0.0078966600000000, 0.0000891900000000 ] - [ -0.0018651600000000, -0.0078966600000000, -0.0000891900000000 ] - [ -0.0011199000000000, -0.0090952200000000, -0.0002001000000000 ] - [ -0.0047568100000000, 0.0049826600000000, -0.0009388100000000 ] - [ -0.0040181500000000, 0.0054024300000000, -0.0003321000000000 ] - [ -0.0040181500000000, 0.0054024300000000, 0.0003321000000000 ] - [ -0.0047568100000000, 0.0049826600000000, 0.0009388100000000 ] - [ -0.0012517900000000, -0.0028972400000000, -0.0038661400000000 ] - [ -0.0038055700000000, -0.0050391600000000, -0.0006248300000000 ] - [ -0.0038055700000000, -0.0050391600000000, 0.0006248300000000 ] - [ -0.0012517900000000, -0.0028972400000000, 0.0038661400000000 ] - [ -0.0095912500000000, 0.0002879000000000, 0.0008658600000000 ] - [ -0.0072790100000000, -0.0017821000000000, 0.0004020500000000 ] - [ -0.0072790100000000, -0.0017821000000000, -0.0004020500000000 ] - [ -0.0095912500000000, 0.0002879000000000, -0.0008658600000000 ] - [ 0.0056032300000000, -0.0050989100000000, -0.0002253500000000 ] - [ 0.0055782900000000, -0.0040760500000000, -0.0001120900000000 ] - [ 0.0055782900000000, -0.0040760500000000, 0.0001120900000000 ] - [ 0.0056032300000000, -0.0050989100000000, 0.0002253500000000 ] - [ -0.0052854900000000, 0.0036159300000000, 0.0025083200000000 ] - [ -0.0053437500000000, -0.0037258100000000, -0.0006495800000000 ] - [ -0.0053437500000000, -0.0037258100000000, 0.0006495800000000 ] - [ -0.0052854900000000, 0.0036159300000000, -0.0025083200000000 ] - [ -0.0002920600000000, -0.0009282900000000, 0.0000000000000000 ] - [ 0.0006634700000000, -0.0001209400000000, -0.0002123300000000 ] - [ 0.0009651600000000, -0.0000289700000000, 0.0000000000000000 ] - [ 0.0006634700000000, -0.0001209400000000, 0.0002123300000000 ] - [ -0.0003960400000000, -0.0011381300000000, 0.0000000000000000 ] - [ -0.0002581400000000, -0.0008363900000000, -0.0000028500000000 ] - [ -0.0001101100000000, -0.0006430400000000, 0.0000000000000000 ] - [ -0.0002581400000000, -0.0008363900000000, 0.0000028500000000 ] - [ 0.0031020500000000, 0.0057154400000000, 0.0004440200000000 ] - [ 0.0039156000000000, 0.0056860400000000, 0.0000475100000000 ] - [ 0.0039156000000000, 0.0056860400000000, -0.0000475100000000 ] - [ 0.0031020500000000, 0.0057154400000000, -0.0004440200000000 ] - [ -0.0081100000000000, 0.0009101500000000, -0.0001296000000000 ] - [ -0.0074624600000000, 0.0015592200000000, -0.0001522800000000 ] - [ -0.0074624600000000, 0.0015592200000000, 0.0001522800000000 ] - [ -0.0081100000000000, 0.0009101500000000, 0.0001296000000000 ] - [ 0.0033226000000000, 0.0044096200000000, -0.0023996400000000 ] - [ 0.0017430400000000, 0.0070513800000000, -0.0005551000000000 ] - [ 0.0017430400000000, 0.0070513800000000, 0.0005551000000000 ] - [ 0.0033226000000000, 0.0044096200000000, 0.0023996400000000 ] - [ 0.0088450600000000, -0.0034862500000000, -0.0020392800000000 ] - [ 0.0074709000000000, -0.0019059400000000, -0.0002797000000000 ] - [ 0.0074709000000000, -0.0019059400000000, 0.0002797000000000 ] - [ 0.0088450600000000, -0.0034862500000000, 0.0020392800000000 ] - [ 0.0113543000000000, 0.0148465700000000, 0.0049988100000000 ] - [ 0.0083950900000000, 0.0028380900000000, 0.0016061900000000 ] - [ 0.0083950900000000, 0.0028380900000000, -0.0016061900000000 ] - [ 0.0113543000000000, 0.0148465700000000, -0.0049988100000000 ] - [ -0.0006831700000000, -0.0046773600000000, 0.0000000000000000 ] - [ -0.0013283900000000, -0.0011840300000000, 0.0003409500000000 ] - [ -0.0009908500000000, -0.0001141900000000, 0.0000000000000000 ] - [ -0.0013283900000000, -0.0011840300000000, -0.0003409500000000 ] - [ 0.0043520500000000, 0.0053550200000000, 0.0043316200000000 ] - [ -0.0019327200000000, 0.0077589000000000, 0.0004538900000000 ] - [ -0.0019327200000000, 0.0077589000000000, -0.0004538900000000 ] - [ 0.0043520500000000, 0.0053550200000000, -0.0043316200000000 ] - [ 0.0019962200000000, 0.0039571400000000, -0.0006517800000000 ] - [ 0.0060147900000000, 0.0040946800000000, 0.0000167800000000 ] - [ 0.0060147900000000, 0.0040946800000000, -0.0000167800000000 ] - [ 0.0019962200000000, 0.0039571400000000, 0.0006517800000000 ] - [ 0.0044215000000000, -0.0076297700000000, 0.0005679400000000 ] - [ 0.0042183800000000, -0.0070950600000000, 0.0012485100000000 ] - [ 0.0042183800000000, -0.0070950600000000, -0.0012485100000000 ] - [ 0.0044215000000000, -0.0076297700000000, -0.0005679400000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0020458500000000, -0.0056976100000000, -0.0055355900000000 ] - [ -0.0000596300000000, 0.0001975700000000, -0.0002651900000000 ] - [ -0.0000596300000000, 0.0001975700000000, 0.0002651900000000 ] - [ -0.0020458500000000, -0.0056976100000000, 0.0055355900000000 ] - [ -0.0016254900000000, -0.0049191200000000, 0.0034546700000000 ] - [ -0.0003067000000000, 0.0000650400000000, 0.0002110100000000 ] - [ -0.0003067000000000, 0.0000650400000000, -0.0002110100000000 ] - [ -0.0016254900000000, -0.0049191200000000, -0.0034546700000000 ] - [ 0.0001243300000000, -0.0003220700000000, -0.0000207700000000 ] - [ 0.0000574700000000, -0.0003200000000000, 0.0000042800000000 ] - [ 0.0000574700000000, -0.0003200000000000, -0.0000042800000000 ] - [ 0.0001243300000000, -0.0003220700000000, 0.0000207700000000 ] - [ 0.0008573000000000, 0.0004722000000000, -0.0003331800000000 ] - [ 0.0003105400000000, -0.0000231500000000, -0.0001097700000000 ] - [ 0.0003105400000000, -0.0000231500000000, 0.0001097700000000 ] - [ 0.0008573000000000, 0.0004722000000000, 0.0003331800000000 ] - [ -0.0233639800000000, 0.1399647800000000, 0.0000000000000000 ] - [ 0.0003820000000000, 0.0077901100000000, 0.0017178500000000 ] - [ -0.0058429900000000, -0.0012114400000000, 0.0000000000000000 ] - [ 0.0003820000000000, 0.0077901100000000, -0.0017178500000000 ] - [ 0.0258695100000000, -0.0176404400000000, 0.0000000000000000 ] - [ -0.0007564300000000, -0.0047690600000000, -0.0038400200000000 ] - [ -0.0016682300000000, -0.0045267100000000, 0.0000000000000000 ] - [ -0.0007564300000000, -0.0047690600000000, 0.0038400200000000 ] - [ 0.0069876000000000, -0.0115876600000000, 0.0000000000000000 ] - [ 0.0020548100000000, -0.0073704700000000, 0.0033428000000000 ] - [ 0.0009514900000000, -0.0046131700000000, 0.0000000000000000 ] - [ 0.0020548100000000, -0.0073704700000000, -0.0033428000000000 ] - [ -0.0032221900000000, 0.0000254200000000, 0.0000000000000000 ] - [ -0.0037333200000000, 0.0012156500000000, -0.0014564100000000 ] - [ -0.0044529100000000, 0.0016592500000000, 0.0000000000000000 ] - [ -0.0037333200000000, 0.0012156500000000, 0.0014564100000000 ] - [ 0.0033355700000000, 0.0001709900000000, 0.0000000000000000 ] - [ 0.0043538400000000, 0.0010258000000000, 0.0006477000000000 ] - [ 0.0052306500000000, 0.0015595400000000, 0.0000000000000000 ] - [ 0.0043538400000000, 0.0010258000000000, -0.0006477000000000 ] - [ 0.0031761500000000, -0.0063810600000000, 0.0000000000000000 ] - [ 0.0039347000000000, -0.0032735800000000, -0.0010003600000000 ] - [ 0.0042741400000000, -0.0020890000000000, 0.0000000000000000 ] - [ 0.0039347000000000, -0.0032735800000000, 0.0010003600000000 ] - [ -0.0069390700000000, 0.0045163700000000, 0.0000000000000000 ] - [ -0.0020563800000000, 0.0053846800000000, -0.0013588700000000 ] - [ -0.0009539800000000, 0.0052266700000000, 0.0000000000000000 ] - [ -0.0020563800000000, 0.0053846800000000, 0.0013588700000000 ] - [ 0.0004530100000000, 0.0020810100000000, 0.0000000000000000 ] - [ 0.0011667600000000, 0.0032583900000000, 0.0002443100000000 ] - [ 0.0016862700000000, 0.0043500600000000, 0.0000000000000000 ] - [ 0.0011667600000000, 0.0032583900000000, -0.0002443100000000 ] - [ -0.0063524200000000, 0.0035020300000000, -0.0017417100000000 ] - [ -0.0000111100000000, 0.0004370300000000, 0.0002662400000000 ] - [ -0.0000111100000000, 0.0004370300000000, -0.0002662400000000 ] - [ -0.0063524200000000, 0.0035020300000000, 0.0017417100000000 ] - [ 0.0026424600000000, 0.0077341100000000, 0.0022147700000000 ] - [ 0.0004472800000000, 0.0001569500000000, 0.0000907000000000 ] - [ 0.0004472800000000, 0.0001569500000000, -0.0000907000000000 ] - [ 0.0026424600000000, 0.0077341100000000, -0.0022147700000000 ] - [ 0.0007056900000000, -0.0019108700000000, 0.0004673400000000 ] - [ 0.0000944000000000, -0.0003317800000000, 0.0000287700000000 ] - [ 0.0000944000000000, -0.0003317800000000, -0.0000287700000000 ] - [ 0.0007056900000000, -0.0019108700000000, -0.0004673400000000 ] - [ -0.0001968400000000, -0.0015826600000000, -0.0000743900000000 ] - [ 0.0000202100000000, -0.0006922700000000, -0.0001404100000000 ] - [ 0.0000202100000000, -0.0006922700000000, 0.0001404100000000 ] - [ -0.0001968400000000, -0.0015826600000000, 0.0000743900000000 ] - [ -0.0060715600000000, 0.0042345800000000, 0.0002357700000000 ] - [ -0.0063047100000000, 0.0041888200000000, 0.0004947600000000 ] - [ -0.0063047100000000, 0.0041888200000000, -0.0004947600000000 ] - [ -0.0060715600000000, 0.0042345800000000, -0.0002357700000000 ] - [ 0.0172133200000000, -0.0873473700000000, 0.0000000000000000 ] - [ 0.0007159700000000, -0.0021170600000000, 0.0023950000000000 ] - [ 0.0008973500000000, -0.0000500700000000, 0.0000000000000000 ] - [ 0.0007159700000000, -0.0021170600000000, -0.0023950000000000 ] - [ 0.0009641600000000, -0.0097991800000000, 0.0007797600000000 ] - [ 0.0017332000000000, -0.0078716400000000, 0.0002795200000000 ] - [ 0.0017332000000000, -0.0078716400000000, -0.0002795200000000 ] - [ 0.0009641600000000, -0.0097991800000000, -0.0007797600000000 ] - [ -0.0025280500000000, -0.0058290900000000, -0.0002010700000000 ] - [ -0.0017815500000000, -0.0070268200000000, -0.0000894500000000 ] - [ -0.0017815500000000, -0.0070268200000000, 0.0000894500000000 ] - [ -0.0025280500000000, -0.0058290900000000, 0.0002010700000000 ] - [ -0.0032596700000000, 0.0064796000000000, 0.0009304800000000 ] - [ -0.0039907300000000, 0.0060576000000000, 0.0003324100000000 ] - [ -0.0039907300000000, 0.0060576000000000, -0.0003324100000000 ] - [ -0.0032596700000000, 0.0064796000000000, -0.0009304800000000 ] - [ -0.0067358900000000, -0.0085505200000000, 0.0038588600000000 ] - [ -0.0042005700000000, -0.0064133400000000, 0.0006233600000000 ] - [ -0.0042005700000000, -0.0064133400000000, -0.0006233600000000 ] - [ -0.0067358900000000, -0.0085505200000000, -0.0038588600000000 ] - [ -0.0053310900000000, -0.0039492300000000, -0.0008672400000000 ] - [ -0.0076442000000000, -0.0018682900000000, -0.0004014800000000 ] - [ -0.0076442000000000, -0.0018682900000000, 0.0004014800000000 ] - [ -0.0053310900000000, -0.0039492300000000, 0.0008672400000000 ] - [ 0.0058527200000000, -0.0029123800000000, 0.0002197900000000 ] - [ 0.0058775400000000, -0.0039308800000000, 0.0001102800000000 ] - [ 0.0058775400000000, -0.0039308800000000, -0.0001102800000000 ] - [ 0.0058527200000000, -0.0029123800000000, -0.0002197900000000 ] - [ -0.0062033900000000, -0.0116391600000000, -0.0024446800000000 ] - [ -0.0061127000000000, -0.0042800700000000, 0.0006567000000000 ] - [ -0.0061127000000000, -0.0042800700000000, -0.0006567000000000 ] - [ -0.0062033900000000, -0.0116391600000000, 0.0024446800000000 ] - [ 0.0011236900000000, 0.0000834800000000, 0.0000000000000000 ] - [ 0.0001842300000000, -0.0007154600000000, 0.0002098100000000 ] - [ -0.0001223200000000, -0.0008086200000000, 0.0000000000000000 ] - [ 0.0001842300000000, -0.0007154600000000, -0.0002098100000000 ] - [ -0.0004436600000000, 0.0002920200000000, 0.0000000000000000 ] - [ -0.0005812100000000, -0.0000063600000000, 0.0000037800000000 ] - [ -0.0007289700000000, -0.0001981100000000, 0.0000000000000000 ] - [ -0.0005812100000000, -0.0000063600000000, -0.0000037800000000 ] - [ 0.0049041400000000, 0.0057332200000000, -0.0004494800000000 ] - [ 0.0040905300000000, 0.0057684000000000, -0.0000465600000000 ] - [ 0.0040905300000000, 0.0057684000000000, 0.0000465600000000 ] - [ 0.0049041400000000, 0.0057332200000000, 0.0004494800000000 ] - [ -0.0068056200000000, 0.0027351800000000, 0.0001259200000000 ] - [ -0.0074566100000000, 0.0020855300000000, 0.0001501100000000 ] - [ -0.0074566100000000, 0.0020855300000000, -0.0001501100000000 ] - [ -0.0068056200000000, 0.0027351800000000, -0.0001259200000000 ] - [ 0.0003301600000000, 0.0105091700000000, 0.0023977300000000 ] - [ 0.0019044500000000, 0.0078711500000000, 0.0005539600000000 ] - [ 0.0019044500000000, 0.0078711500000000, -0.0005539600000000 ] - [ 0.0003301600000000, 0.0105091700000000, -0.0023977300000000 ] - [ 0.0060800800000000, -0.0001627200000000, 0.0020344100000000 ] - [ 0.0074506300000000, -0.0017381800000000, 0.0002782500000000 ] - [ 0.0074506300000000, -0.0017381800000000, -0.0002782500000000 ] - [ 0.0060800800000000, -0.0001627200000000, -0.0020344100000000 ] - [ 0.0036516400000000, -0.0111824600000000, -0.0048804300000000 ] - [ 0.0065335200000000, 0.0008117000000000, -0.0015917400000000 ] - [ 0.0065335200000000, 0.0008117000000000, 0.0015917400000000 ] - [ 0.0036516400000000, -0.0111824600000000, 0.0048804300000000 ] - [ -0.0001689900000000, 0.0055615800000000, 0.0000000000000000 ] - [ 0.0004909200000000, 0.0020234300000000, -0.0003449400000000 ] - [ 0.0001513000000000, 0.0009518700000000, 0.0000000000000000 ] - [ 0.0004909200000000, 0.0020234300000000, 0.0003449400000000 ] - [ -0.0080125500000000, 0.0095276200000000, -0.0043272000000000 ] - [ -0.0017105400000000, 0.0071560500000000, -0.0004578100000000 ] - [ -0.0017105400000000, 0.0071560500000000, 0.0004578100000000 ] - [ -0.0080125500000000, 0.0095276200000000, 0.0043272000000000 ] - [ 0.0094269400000000, 0.0040541500000000, 0.0006503600000000 ] - [ 0.0054387300000000, 0.0039124400000000, -0.0000168200000000 ] - [ 0.0054387300000000, 0.0039124400000000, 0.0000168200000000 ] - [ 0.0094269400000000, 0.0040541500000000, -0.0006503600000000 ] - [ 0.0035832200000000, -0.0038215400000000, -0.0005763200000000 ] - [ 0.0037888300000000, -0.0043558700000000, -0.0012557300000000 ] - [ 0.0037888300000000, -0.0043558700000000, 0.0012557300000000 ] - [ 0.0035832200000000, -0.0038215400000000, 0.0005763200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000553700000000, 0.0055084400000000, -0.0000431200000000 ] - [ 0.0002661100000000, 0.0007730900000000, 0.0009195500000000 ] - [ 0.0000530200000000, -0.0004517700000000, 0.0009185900000000 ] - [ 0.0002577000000000, -0.0051625300000000, -0.0000176200000000 ] - [ -0.0007172800000000, -0.0049810600000000, -0.0002094700000000 ] - [ -0.0001768800000000, -0.0005063400000000, 0.0009371800000000 ] - [ -0.0001408700000000, 0.0008215400000000, 0.0009371200000000 ] - [ 0.0003931700000000, 0.0052779000000000, -0.0001975400000000 ] - [ 0.0000506100000000, -0.0009280300000000, -0.0003728500000000 ] - [ -0.0001023900000000, -0.0003783500000000, 0.0003766100000000 ] - [ -0.0002156600000000, 0.0000571300000000, 0.0003774300000000 ] - [ -0.0003681000000000, 0.0006023000000000, -0.0003726600000000 ] - [ 0.0001736100000000, 0.0005097000000000, -0.0005065400000000 ] - [ 0.0001410500000000, 0.0000032700000000, 0.0005073700000000 ] - [ 0.0001800500000000, -0.0003208300000000, 0.0005082000000000 ] - [ 0.0001507700000000, -0.0008234900000000, -0.0005051600000000 ] - [ -0.0043222700000000, -0.0012826100000000, -0.1113322700000000 ] - [ -0.0021383600000000, 0.0002510300000000, 0.0409519500000000 ] - [ -0.0047330300000000, -0.0015070600000000, 0.0092357600000000 ] - [ -0.0073367800000000, -0.0032903000000000, 0.0404647200000000 ] - [ -0.0014273300000000, -0.0047655900000000, -0.0063174300000000 ] - [ -0.0053764500000000, -0.0007263600000000, 0.0015977100000000 ] - [ -0.0015161300000000, -0.0047371500000000, 0.0037604500000000 ] - [ 0.0023164600000000, -0.0087339000000000, 0.0016230100000000 ] - [ 0.0015102500000000, -0.0047421300000000, -0.0114585000000000 ] - [ 0.0028747200000000, -0.0089066000000000, 0.0037681500000000 ] - [ 0.0015119000000000, -0.0047441700000000, 0.0045213500000000 ] - [ 0.0001494100000000, -0.0005851800000000, 0.0037598100000000 ] - [ -0.0047324100000000, 0.0015114800000000, -0.0020131300000000 ] - [ -0.0046040400000000, 0.0029732900000000, -0.0000269700000000 ] - [ -0.0047394300000000, 0.0015132300000000, 0.0020920400000000 ] - [ -0.0048659500000000, 0.0000527300000000, -0.0000168200000000 ] - [ 0.0047473500000000, 0.0015158100000000, -0.0133387500000000 ] - [ 0.0052781600000000, 0.0008619600000000, 0.0041964300000000 ] - [ 0.0047404600000000, 0.0015103000000000, 0.0048094600000000 ] - [ 0.0042097200000000, 0.0021619800000000, 0.0041869800000000 ] - [ 0.0047351400000000, -0.0015264100000000, -0.0020988300000000 ] - [ 0.0043348200000000, -0.0025209500000000, 0.0000054500000000 ] - [ 0.0047397200000000, -0.0015131200000000, 0.0020978700000000 ] - [ 0.0051411800000000, -0.0005085300000000, 0.0000133600000000 ] - [ -0.0015187600000000, 0.0047436300000000, -0.0114598900000000 ] - [ 0.0018116700000000, 0.0084962000000000, 0.0037661500000000 ] - [ -0.0015105700000000, 0.0047427300000000, 0.0045206100000000 ] - [ -0.0048442800000000, 0.0009874700000000, 0.0037634900000000 ] - [ 0.0015159100000000, 0.0047353600000000, -0.0055568700000000 ] - [ 0.0012706400000000, 0.0024787600000000, 0.0012493100000000 ] - [ 0.0015116100000000, 0.0047382100000000, 0.0030526400000000 ] - [ 0.0017583000000000, 0.0069939600000000, 0.0012572000000000 ] - [ -0.0173470100000000, 0.0006887700000000, -0.0006114400000000 ] - [ -0.0015832200000000, 0.0000284300000000, -0.0014120100000000 ] - [ 0.0015709500000000, -0.0000285800000000, -0.0014074800000000 ] - [ 0.0173001500000000, -0.0006841200000000, -0.0006664300000000 ] - [ 0.0148344000000000, -0.0085215800000000, 0.0010231300000000 ] - [ 0.0009566700000000, -0.0006072000000000, -0.0002242600000000 ] - [ -0.0009507100000000, 0.0006063300000000, -0.0002235800000000 ] - [ -0.0147361900000000, 0.0085012500000000, 0.0010200900000000 ] - [ -0.0000695100000000, 0.0001603500000000, 0.0004195900000000 ] - [ -0.0001197000000000, 0.0001774700000000, -0.0002632700000000 ] - [ 0.0001163300000000, -0.0001784100000000, -0.0002630500000000 ] - [ 0.0000713300000000, -0.0001705800000000, 0.0004143600000000 ] - [ -0.0002376800000000, 0.0004347700000000, 0.0008933300000000 ] - [ 0.0000812300000000, 0.0000691200000000, -0.0009553100000000 ] - [ -0.0000827900000000, -0.0000691000000000, -0.0009582700000000 ] - [ 0.0002370000000000, -0.0004381800000000, 0.0008913700000000 ] - [ -0.0058943000000000, 0.0040256400000000, 0.0005483900000000 ] - [ -0.0059674300000000, 0.0040261300000000, -0.0005549300000000 ] - [ -0.0055206700000000, 0.0039622200000000, -0.0005595700000000 ] - [ -0.0055937900000000, 0.0039617400000000, 0.0005480000000000 ] - [ 0.0003932300000000, 0.0003276000000000, 0.0139849600000000 ] - [ 0.0039491300000000, -0.0045946800000000, -0.0029512600000000 ] - [ 0.0004120500000000, 0.0004082000000000, -0.0014315800000000 ] - [ -0.0031123400000000, 0.0053879900000000, -0.0029340800000000 ] - [ 0.0008184900000000, -0.0101257400000000, 0.0016372700000000 ] - [ 0.0018303400000000, -0.0077488800000000, -0.0017364200000000 ] - [ 0.0018250000000000, -0.0071868900000000, -0.0017384700000000 ] - [ 0.0028346300000000, -0.0048135200000000, 0.0016374100000000 ] - [ -0.0020690300000000, -0.0076513600000000, 0.0011627500000000 ] - [ -0.0016761300000000, -0.0074607900000000, -0.0012017500000000 ] - [ -0.0019769000000000, -0.0074681700000000, -0.0012043900000000 ] - [ -0.0015913300000000, -0.0072692500000000, 0.0011622700000000 ] - [ -0.0045797300000000, 0.0049793900000000, 0.0016672000000000 ] - [ -0.0039406700000000, 0.0052556200000000, -0.0017731800000000 ] - [ -0.0040483900000000, 0.0062307900000000, -0.0017756400000000 ] - [ -0.0034069700000000, 0.0065024000000000, 0.0016697900000000 ] - [ -0.0032810300000000, -0.0074708800000000, 0.0009933200000000 ] - [ -0.0038202500000000, -0.0062053900000000, -0.0012378000000000 ] - [ -0.0041656600000000, -0.0052810100000000, -0.0012414500000000 ] - [ -0.0047055100000000, -0.0040193600000000, 0.0009661600000000 ] - [ -0.0138758400000000, 0.0024268900000000, 0.0023627100000000 ] - [ -0.0079503600000000, -0.0012636700000000, -0.0019784600000000 ] - [ -0.0069788500000000, -0.0023908400000000, -0.0019769500000000 ] - [ -0.0010688200000000, -0.0060737300000000, 0.0023672600000000 ] - [ 0.0058774200000000, -0.0042096200000000, 0.0005884000000000 ] - [ 0.0059041400000000, -0.0041220100000000, -0.0005799300000000 ] - [ 0.0055808500000000, -0.0038669300000000, -0.0005808700000000 ] - [ 0.0056111400000000, -0.0037732500000000, 0.0005833700000000 ] - [ -0.0159117400000000, -0.0082133800000000, 0.0151875500000000 ] - [ -0.0037418800000000, -0.0036808400000000, -0.0058267500000000 ] - [ -0.0077171500000000, -0.0043002400000000, -0.0058050800000000 ] - [ 0.0035312300000000, -0.0001610400000000, 0.0140701300000000 ] - [ 0.0004046200000000, -0.0004129700000000, 0.0007644500000000 ] - [ -0.0016451100000000, -0.0022989800000000, -0.0000763500000000 ] - [ 0.0004090000000000, -0.0004110900000000, -0.0005409300000000 ] - [ 0.0024683400000000, 0.0014822300000000, -0.0000751300000000 ] - [ -0.0004147000000000, -0.0004069200000000, 0.0016252700000000 ] - [ -0.0011288400000000, 0.0006313700000000, -0.0004391800000000 ] - [ -0.0004126000000000, -0.0004099200000000, -0.0007345000000000 ] - [ 0.0003007800000000, -0.0014454900000000, -0.0004381100000000 ] - [ 0.0058359400000000, 0.0081217900000000, 0.0009636300000000 ] - [ 0.0043431700000000, 0.0065070800000000, -0.0008635300000000 ] - [ 0.0036473100000000, 0.0049778600000000, -0.0008655700000000 ] - [ 0.0021560900000000, 0.0033483400000000, 0.0009640200000000 ] - [ -0.0075517000000000, 0.0023110600000000, 0.0007317900000000 ] - [ -0.0077081700000000, 0.0020737600000000, -0.0007305700000000 ] - [ -0.0072213700000000, 0.0015841600000000, -0.0007322200000000 ] - [ -0.0073715500000000, 0.0013513400000000, 0.0007286500000000 ] - [ 0.0020171900000000, 0.0076483600000000, 0.0017795200000000 ] - [ 0.0020606000000000, 0.0069802200000000, -0.0015598500000000 ] - [ 0.0016020500000000, 0.0079475300000000, -0.0015643000000000 ] - [ 0.0016298400000000, 0.0072951600000000, 0.0017552000000000 ] - [ 0.0078243900000000, -0.0023605200000000, 0.0008751000000000 ] - [ 0.0078554300000000, -0.0022521000000000, -0.0009160000000000 ] - [ 0.0070744300000000, -0.0014036800000000, -0.0009173900000000 ] - [ 0.0070933500000000, -0.0012857500000000, 0.0008598000000000 ] - [ 0.0042537500000000, 0.0107052300000000, 0.0046140200000000 ] - [ 0.0053826100000000, 0.0009367300000000, -0.0066856300000000 ] - [ 0.0095257400000000, 0.0027108500000000, -0.0066821100000000 ] - [ 0.0110952000000000, -0.0067364400000000, 0.0039798700000000 ] - [ -0.0004008500000000, 0.0004094300000000, 0.0016396900000000 ] - [ -0.0001582100000000, 0.0022756400000000, -0.0004612400000000 ] - [ -0.0004094500000000, 0.0004125500000000, -0.0006420300000000 ] - [ -0.0006585500000000, -0.0014464000000000, -0.0004596300000000 ] - [ -0.0067073900000000, 0.0125895100000000, 0.0008254900000000 ] - [ -0.0026964000000000, 0.0086353000000000, -0.0022746300000000 ] - [ -0.0009626600000000, 0.0062995400000000, -0.0022685300000000 ] - [ 0.0030387000000000, 0.0023292700000000, 0.0007612600000000 ] - [ 0.0148244900000000, 0.0046071100000000, 0.0020602600000000 ] - [ 0.0066388600000000, 0.0040666800000000, -0.0013458300000000 ] - [ 0.0048486000000000, 0.0039211700000000, -0.0013444300000000 ] - [ -0.0033623000000000, 0.0033781500000000, 0.0020817700000000 ] - [ 0.0042394900000000, -0.0061403800000000, 0.0017998300000000 ] - [ 0.0038482300000000, -0.0052445100000000, -0.0020260100000000 ] - [ 0.0041395500000000, -0.0062376500000000, -0.0020280100000000 ] - [ 0.0037461400000000, -0.0053355400000000, 0.0018054300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005755600000000, 0.0009420900000000, 0.0000000000000000 ] - [ 0.0002863300000000, 0.0005540900000000, 0.0003168000000000 ] - [ 0.0001911700000000, 0.0002598900000000, 0.0000000000000000 ] - [ 0.0002863300000000, 0.0005540900000000, -0.0003168000000000 ] - [ 0.0016791800000000, -0.0055714600000000, 0.0000000000000000 ] - [ -0.0001336700000000, -0.0002911700000000, 0.0004693800000000 ] - [ -0.0001725100000000, 0.0000682400000000, 0.0000000000000000 ] - [ -0.0001336700000000, -0.0002911700000000, -0.0004693800000000 ] - [ 0.0002345300000000, 0.0006096100000000, 0.0000000000000000 ] - [ -0.0000497900000000, 0.0002243100000000, -0.0003146300000000 ] - [ -0.0001419600000000, -0.0000708500000000, 0.0000000000000000 ] - [ -0.0000497900000000, 0.0002243100000000, 0.0003146300000000 ] - [ 0.0019461100000000, -0.0058497800000000, 0.0000000000000000 ] - [ 0.0001940300000000, -0.0006242700000000, -0.0004649900000000 ] - [ 0.0001570900000000, -0.0002632400000000, 0.0000000000000000 ] - [ 0.0001940300000000, -0.0006242700000000, 0.0004649900000000 ] - [ 0.0097484800000000, 0.0048514900000000, -0.0173200500000000 ] - [ 0.0097484800000000, 0.0048514900000000, 0.0173200500000000 ] - [ -0.0047116300000000, -0.0014953200000000, 0.0015746900000000 ] - [ -0.0047116300000000, -0.0014953200000000, -0.0015746900000000 ] - [ -0.0050260300000000, -0.0017257300000000, 0.0006427200000000 ] - [ -0.0050260300000000, -0.0017257300000000, -0.0006427200000000 ] - [ -0.0019462800000000, -0.0045380900000000, -0.0000244700000000 ] - [ -0.0019462800000000, -0.0045380900000000, 0.0000244700000000 ] - [ 0.0030945300000000, -0.0051416600000000, -0.0004362900000000 ] - [ 0.0030945300000000, -0.0051416600000000, 0.0004362900000000 ] - [ 0.0022032900000000, -0.0047235600000000, 0.0000671900000000 ] - [ 0.0022032900000000, -0.0047235600000000, -0.0000671900000000 ] - [ -0.0051732100000000, 0.0013096300000000, -0.0002410000000000 ] - [ -0.0051732100000000, 0.0013096300000000, 0.0002410000000000 ] - [ -0.0047810700000000, 0.0015274800000000, -0.0000778700000000 ] - [ -0.0047810700000000, 0.0015274800000000, 0.0000778700000000 ] - [ 0.0190755400000000, 0.0079167600000000, 0.0173277100000000 ] - [ 0.0190755400000000, 0.0079167600000000, -0.0173277100000000 ] - [ 0.0047491200000000, 0.0015218400000000, -0.0015796400000000 ] - [ 0.0047491200000000, 0.0015218400000000, 0.0015796400000000 ] - [ 0.0043082400000000, -0.0017084000000000, 0.0002347300000000 ] - [ 0.0043082400000000, -0.0017084000000000, -0.0002347300000000 ] - [ 0.0046967700000000, -0.0014857000000000, 0.0000844700000000 ] - [ 0.0046967700000000, -0.0014857000000000, -0.0000844700000000 ] - [ 0.0000671700000000, 0.0043145900000000, 0.0004389000000000 ] - [ 0.0000671700000000, 0.0043145900000000, -0.0004389000000000 ] - [ -0.0008217800000000, 0.0047424900000000, -0.0000717100000000 ] - [ -0.0008217800000000, 0.0047424900000000, 0.0000717100000000 ] - [ -0.0020089500000000, 0.0076805000000000, -0.0007290300000000 ] - [ -0.0020089500000000, 0.0076805000000000, 0.0007290300000000 ] - [ 0.0010700800000000, 0.0049391400000000, 0.0000333200000000 ] - [ 0.0010700800000000, 0.0049391400000000, -0.0000333200000000 ] - [ -0.3870484500000000, 0.0150460300000000, 0.0000000000000000 ] - [ -0.0034603500000000, 0.0003375000000000, 0.0000127900000000 ] - [ -0.0005822800000000, 0.0000244300000000, 0.0000000000000000 ] - [ -0.0034603500000000, 0.0003375000000000, -0.0000127900000000 ] - [ 0.0028132900000000, -0.0008267800000000, 0.0000000000000000 ] - [ 0.0023819500000000, -0.0014234600000000, -0.0000004300000000 ] - [ 0.0004887200000000, -0.0003590700000000, 0.0000000000000000 ] - [ 0.0023819500000000, -0.0014234600000000, 0.0000004300000000 ] - [ 0.0013202100000000, 0.0003919200000000, 0.0000000000000000 ] - [ -0.0000631500000000, -0.0002302500000000, 0.0000007200000000 ] - [ -0.0000172200000000, 0.0000568700000000, 0.0000000000000000 ] - [ -0.0000631500000000, -0.0002302500000000, -0.0000007200000000 ] - [ 0.0000656900000000, -0.0000003300000000, 0.0000000000000000 ] - [ -0.0000387900000000, 0.0000001800000000, 0.0000001900000000 ] - [ 0.0000335800000000, 0.0000001200000000, 0.0000000000000000 ] - [ -0.0000387900000000, 0.0000001800000000, -0.0000001900000000 ] - [ -0.0057442300000000, 0.0039264400000000, 0.0000000000000000 ] - [ -0.0056243800000000, 0.0039479100000000, -0.0000180300000000 ] - [ -0.0057491600000000, 0.0039742200000000, 0.0000000000000000 ] - [ -0.0056243800000000, 0.0039479100000000, 0.0000180300000000 ] - [ 0.0011312800000000, -0.0030446900000000, 0.0014832700000000 ] - [ 0.0011312800000000, -0.0030446900000000, -0.0014832700000000 ] - [ 0.0007487600000000, 0.0001262400000000, -0.0002154900000000 ] - [ 0.0007487600000000, 0.0001262400000000, 0.0002154900000000 ] - [ -0.0011406800000000, -0.0067042100000000, 0.0000000000000000 ] - [ 0.0009145500000000, -0.0067888400000000, 0.0007394100000000 ] - [ 0.0016275600000000, -0.0071916700000000, 0.0000000000000000 ] - [ 0.0009145500000000, -0.0067888400000000, -0.0007394100000000 ] - [ -0.0013747200000000, -0.0068596100000000, 0.0000000000000000 ] - [ -0.0010200400000000, -0.0072738800000000, -0.0004367200000000 ] - [ -0.0017331900000000, -0.0075270000000000, 0.0000000000000000 ] - [ -0.0010200400000000, -0.0072738800000000, 0.0004367200000000 ] - [ -0.0042108400000000, 0.0057314400000000, 0.0000000000000000 ] - [ -0.0041240800000000, 0.0057980200000000, 0.0002107800000000 ] - [ -0.0039866500000000, 0.0058004900000000, 0.0000000000000000 ] - [ -0.0041240800000000, 0.0057980200000000, -0.0002107800000000 ] - [ 0.0323886600000000, -0.0090430700000000, 0.0000000000000000 ] - [ -0.0034083300000000, -0.0060400200000000, 0.0000359500000000 ] - [ -0.0039085500000000, -0.0057046200000000, 0.0000000000000000 ] - [ -0.0034083300000000, -0.0060400200000000, -0.0000359500000000 ] - [ -0.0111615700000000, -0.0019577000000000, 0.0000000000000000 ] - [ -0.0110814000000000, -0.0029534000000000, 0.0041985500000000 ] - [ -0.0081048900000000, -0.0019346000000000, 0.0000000000000000 ] - [ -0.0110814000000000, -0.0029534000000000, -0.0041985500000000 ] - [ 0.0057087700000000, -0.0040804900000000, 0.0000000000000000 ] - [ 0.0058287600000000, -0.0040586600000000, 0.0000147900000000 ] - [ 0.0057040900000000, -0.0040320600000000, 0.0000000000000000 ] - [ 0.0058287600000000, -0.0040586600000000, -0.0000147900000000 ] - [ 0.1362086600000000, -0.0121516400000000, 0.0000000000000000 ] - [ -0.0038711100000000, -0.0039295600000000, -0.0017779400000000 ] - [ -0.0051047600000000, -0.0039164200000000, 0.0000000000000000 ] - [ -0.0038711100000000, -0.0039295600000000, 0.0017779400000000 ] - [ -0.0001216000000000, 0.0001541000000000, -0.0002139800000000 ] - [ -0.0001216000000000, 0.0001541000000000, 0.0002139800000000 ] - [ 0.0001238000000000, -0.0004728900000000, 0.0000832300000000 ] - [ 0.0001238000000000, -0.0004728900000000, -0.0000832300000000 ] - [ 0.0003383700000000, -0.0039176900000000, -0.0014534500000000 ] - [ 0.0003383700000000, -0.0039176900000000, 0.0014534500000000 ] - [ -0.0000863500000000, -0.0007182500000000, 0.0002143000000000 ] - [ -0.0000863500000000, -0.0007182500000000, -0.0002143000000000 ] - [ 0.0403325700000000, 0.0025921300000000, 0.0000000000000000 ] - [ 0.0046000000000000, 0.0054102200000000, -0.0000490300000000 ] - [ 0.0040972400000000, 0.0057509100000000, 0.0000000000000000 ] - [ 0.0046000000000000, 0.0054102200000000, 0.0000490300000000 ] - [ -0.0069723500000000, 0.0001504900000000, 0.0000000000000000 ] - [ -0.0075335600000000, 0.0019702600000000, -0.0002159800000000 ] - [ -0.0074585300000000, 0.0017856500000000, 0.0000000000000000 ] - [ -0.0075335600000000, 0.0019702600000000, 0.0002159800000000 ] - [ 0.0022760800000000, 0.0080607000000000, 0.0000000000000000 ] - [ 0.0026184700000000, 0.0076504000000000, 0.0004238000000000 ] - [ 0.0019110100000000, 0.0073963700000000, 0.0000000000000000 ] - [ 0.0026184700000000, 0.0076504000000000, -0.0004238000000000 ] - [ 0.0079427400000000, -0.0034944900000000, 0.0000000000000000 ] - [ 0.0073932300000000, -0.0016749800000000, 0.0002095300000000 ] - [ 0.0074646200000000, -0.0018582800000000, 0.0000000000000000 ] - [ 0.0073932300000000, -0.0016749800000000, -0.0002095300000000 ] - [ 0.0037762400000000, 0.0016956900000000, 0.0000000000000000 ] - [ 0.0038548000000000, 0.0007074100000000, -0.0041740900000000 ] - [ 0.0068147200000000, 0.0017069700000000, 0.0000000000000000 ] - [ 0.0038548000000000, 0.0007074100000000, 0.0041740900000000 ] - [ -0.0009809100000000, 0.0009929600000000, 0.0002180100000000 ] - [ -0.0009809100000000, 0.0009929600000000, -0.0002180100000000 ] - [ -0.0007228800000000, 0.0003591100000000, -0.0000842500000000 ] - [ -0.0007228800000000, 0.0003591100000000, 0.0000842500000000 ] - [ -0.0047837100000000, 0.0082052100000000, 0.0000000000000000 ] - [ -0.0027278300000000, 0.0081270600000000, -0.0007349300000000 ] - [ -0.0020181100000000, 0.0077338500000000, 0.0000000000000000 ] - [ -0.0027278300000000, 0.0081270600000000, 0.0007349300000000 ] - [ 0.1386880200000000, -0.0038688300000000, 0.0000000000000000 ] - [ 0.0076036900000000, 0.0040824100000000, 0.0017797300000000 ] - [ 0.0063535700000000, 0.0040926100000000, 0.0000000000000000 ] - [ 0.0076036900000000, 0.0040824100000000, -0.0017797300000000 ] - [ 0.0037972300000000, -0.0057278700000000, 0.0000000000000000 ] - [ 0.0038837300000000, -0.0056611500000000, -0.0002113100000000 ] - [ 0.0040218500000000, -0.0056572300000000, 0.0000000000000000 ] - [ 0.0038837300000000, -0.0056611500000000, 0.0002113100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001642500000000, 0.0001642500000000, 0.0002340200000000 ] - [ 0.0000451900000000, 0.0000451900000000, -0.0000196700000000 ] - [ 0.0001656600000000, 0.0001656600000000, -0.0001915100000000 ] - [ 0.0002866300000000, 0.0002866300000000, -0.0000167900000000 ] - [ -0.0001803100000000, 0.0001803100000000, -0.0001769200000000 ] - [ -0.0001366900000000, 0.0001366900000000, 0.0000628700000000 ] - [ -0.0001665300000000, 0.0001665300000000, -0.0001766500000000 ] - [ -0.0001987700000000, 0.0001987700000000, 0.0000669800000000 ] - [ -0.0001642500000000, -0.0001642500000000, 0.0002340200000000 ] - [ -0.0000451900000000, -0.0000451900000000, -0.0000196700000000 ] - [ -0.0001656600000000, -0.0001656600000000, -0.0001915100000000 ] - [ -0.0002866300000000, -0.0002866300000000, -0.0000167900000000 ] - [ 0.0001803100000000, -0.0001803100000000, -0.0001769200000000 ] - [ 0.0001366900000000, -0.0001366900000000, 0.0000628700000000 ] - [ 0.0001665300000000, -0.0001665300000000, -0.0001766500000000 ] - [ 0.0001987700000000, -0.0001987700000000, 0.0000669800000000 ] - [ -0.0070573100000000, 0.0002425300000000, -0.0005952900000000 ] - [ -0.0024866900000000, -0.0032453700000000, -0.0006812600000000 ] - [ -0.0042785400000000, -0.0012456700000000, -0.0014106800000000 ] - [ -0.0052110000000000, -0.0017775200000000, -0.0014095100000000 ] - [ 0.0002425300000000, -0.0070573100000000, -0.0005952900000000 ] - [ -0.0032453700000000, -0.0024866900000000, -0.0006812600000000 ] - [ -0.0012456700000000, -0.0042785400000000, -0.0014106800000000 ] - [ -0.0017775200000000, -0.0052110000000000, -0.0014095100000000 ] - [ 0.0014330300000000, -0.0051250300000000, 0.0008999700000000 ] - [ 0.0015806300000000, -0.0043493400000000, 0.0008838700000000 ] - [ 0.0016473900000000, -0.0043313000000000, -0.0009560900000000 ] - [ 0.0013679300000000, -0.0051455300000000, -0.0009563600000000 ] - [ -0.0051250300000000, 0.0014330300000000, 0.0008999700000000 ] - [ -0.0043493400000000, 0.0015806300000000, 0.0008838700000000 ] - [ -0.0043313000000000, 0.0016473900000000, -0.0009560900000000 ] - [ -0.0051455300000000, 0.0013679300000000, -0.0009563600000000 ] - [ 0.0070573100000000, -0.0002425300000000, -0.0005952900000000 ] - [ 0.0024866900000000, 0.0032453700000000, -0.0006812600000000 ] - [ 0.0042785400000000, 0.0012456700000000, -0.0014106800000000 ] - [ 0.0052110000000000, 0.0017775200000000, -0.0014095100000000 ] - [ 0.0051250300000000, -0.0014330300000000, 0.0008999700000000 ] - [ 0.0043493400000000, -0.0015806300000000, 0.0008838700000000 ] - [ 0.0043313000000000, -0.0016473900000000, -0.0009560900000000 ] - [ 0.0051455300000000, -0.0013679300000000, -0.0009563600000000 ] - [ -0.0014330300000000, 0.0051250300000000, 0.0008999700000000 ] - [ -0.0015806300000000, 0.0043493400000000, 0.0008838700000000 ] - [ -0.0016473900000000, 0.0043313000000000, -0.0009560900000000 ] - [ -0.0013679300000000, 0.0051455300000000, -0.0009563600000000 ] - [ -0.0002425300000000, 0.0070573100000000, -0.0005952900000000 ] - [ 0.0032453700000000, 0.0024866900000000, -0.0006812600000000 ] - [ 0.0012456700000000, 0.0042785400000000, -0.0014106800000000 ] - [ 0.0017775200000000, 0.0052110000000000, -0.0014095100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0903852300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006632900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001944900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006198000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001856600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000306900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000837400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000281000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001856600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000306900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000837400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000281000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002646900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001434200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006502800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001412500000000 ] - [ -0.0057288000000000, 0.0040031300000000, -0.0003591600000000 ] - [ -0.0057548400000000, 0.0039692100000000, -0.0000962400000000 ] - [ -0.0057271600000000, 0.0040031100000000, 0.0004958500000000 ] - [ -0.0057020800000000, 0.0040384900000000, -0.0001017800000000 ] - [ 0.0006975000000000, 0.0006975000000000, -0.0009078100000000 ] - [ 0.0001577900000000, 0.0001577900000000, -0.0008950200000000 ] - [ 0.0003770000000000, 0.0003770000000000, 0.0002395400000000 ] - [ 0.0004643600000000, 0.0004643600000000, 0.0002388700000000 ] - [ 0.0018132400000000, -0.0074527500000000, -0.0004402600000000 ] - [ 0.0015661900000000, -0.0068661000000000, 0.0002889900000000 ] - [ 0.0018233900000000, -0.0074594700000000, 0.0004914200000000 ] - [ 0.0020823000000000, -0.0080614400000000, 0.0002900800000000 ] - [ -0.0018284400000000, -0.0074705500000000, -0.0009969100000000 ] - [ -0.0029882400000000, -0.0088886300000000, 0.0023232500000000 ] - [ -0.0018257000000000, -0.0074634100000000, 0.0005113000000000 ] - [ -0.0006471800000000, -0.0060287700000000, 0.0023465900000000 ] - [ -0.0040031300000000, 0.0057288000000000, -0.0003591600000000 ] - [ -0.0039692100000000, 0.0057548400000000, -0.0000962400000000 ] - [ -0.0040031100000000, 0.0057271600000000, 0.0004958500000000 ] - [ -0.0040384900000000, 0.0057020800000000, -0.0001017800000000 ] - [ -0.0039973400000000, -0.0057630600000000, 0.0216342200000000 ] - [ -0.0041443400000000, -0.0056768600000000, 0.0004297400000000 ] - [ -0.0040037300000000, -0.0057266400000000, 0.0005778000000000 ] - [ -0.0038632300000000, -0.0057574100000000, 0.0003944900000000 ] - [ -0.0074705500000000, -0.0018284400000000, -0.0009969100000000 ] - [ -0.0088886300000000, -0.0029882400000000, 0.0023232500000000 ] - [ -0.0074634100000000, -0.0018257000000000, 0.0005113000000000 ] - [ -0.0060287700000000, -0.0006471800000000, 0.0023465900000000 ] - [ 0.0057288000000000, -0.0040031300000000, -0.0003591600000000 ] - [ 0.0057548400000000, -0.0039692100000000, -0.0000962400000000 ] - [ 0.0057271600000000, -0.0040031100000000, 0.0004958500000000 ] - [ 0.0057020800000000, -0.0040384900000000, -0.0001017800000000 ] - [ -0.0057630600000000, -0.0039973400000000, 0.0216342200000000 ] - [ -0.0056768600000000, -0.0041443400000000, 0.0004297400000000 ] - [ -0.0057266400000000, -0.0040037300000000, 0.0005778000000000 ] - [ -0.0057574100000000, -0.0038632300000000, 0.0003944900000000 ] - [ 0.0003934000000000, -0.0003934000000000, -0.0001529600000000 ] - [ 0.0004427700000000, -0.0004427700000000, -0.0001494200000000 ] - [ 0.0004728600000000, -0.0004728600000000, 0.0000814400000000 ] - [ 0.0003654200000000, -0.0003654200000000, 0.0000798800000000 ] - [ -0.0006975000000000, -0.0006975000000000, -0.0009078100000000 ] - [ -0.0001577900000000, -0.0001577900000000, -0.0008950200000000 ] - [ -0.0003770000000000, -0.0003770000000000, 0.0002395400000000 ] - [ -0.0004643600000000, -0.0004643600000000, 0.0002388700000000 ] - [ 0.0039973400000000, 0.0057630600000000, 0.0216342200000000 ] - [ 0.0041443400000000, 0.0056768600000000, 0.0004297400000000 ] - [ 0.0040037300000000, 0.0057266400000000, 0.0005778000000000 ] - [ 0.0038632300000000, 0.0057574100000000, 0.0003944900000000 ] - [ -0.0074527500000000, 0.0018132400000000, -0.0004402600000000 ] - [ -0.0068661000000000, 0.0015661900000000, 0.0002889900000000 ] - [ -0.0074594700000000, 0.0018233900000000, 0.0004914200000000 ] - [ -0.0080614400000000, 0.0020823000000000, 0.0002900800000000 ] - [ 0.0018284400000000, 0.0074705500000000, -0.0009969100000000 ] - [ 0.0029882400000000, 0.0088886300000000, 0.0023232500000000 ] - [ 0.0018257000000000, 0.0074634100000000, 0.0005113000000000 ] - [ 0.0006471800000000, 0.0060287700000000, 0.0023465900000000 ] - [ 0.0074527500000000, -0.0018132400000000, -0.0004402600000000 ] - [ 0.0068661000000000, -0.0015661900000000, 0.0002889900000000 ] - [ 0.0074594700000000, -0.0018233900000000, 0.0004914200000000 ] - [ 0.0080614400000000, -0.0020823000000000, 0.0002900800000000 ] - [ 0.0074705500000000, 0.0018284400000000, -0.0009969100000000 ] - [ 0.0088886300000000, 0.0029882400000000, 0.0023232500000000 ] - [ 0.0074634100000000, 0.0018257000000000, 0.0005113000000000 ] - [ 0.0060287700000000, 0.0006471800000000, 0.0023465900000000 ] - [ -0.0003934000000000, 0.0003934000000000, -0.0001529600000000 ] - [ -0.0004427700000000, 0.0004427700000000, -0.0001494200000000 ] - [ -0.0004728600000000, 0.0004728600000000, 0.0000814400000000 ] - [ -0.0003654200000000, 0.0003654200000000, 0.0000798800000000 ] - [ -0.0018132400000000, 0.0074527500000000, -0.0004402600000000 ] - [ -0.0015661900000000, 0.0068661000000000, 0.0002889900000000 ] - [ -0.0018233900000000, 0.0074594700000000, 0.0004914200000000 ] - [ -0.0020823000000000, 0.0080614400000000, 0.0002900800000000 ] - [ 0.0057630600000000, 0.0039973400000000, 0.0216342200000000 ] - [ 0.0056768600000000, 0.0041443400000000, 0.0004297400000000 ] - [ 0.0057266400000000, 0.0040037300000000, 0.0005778000000000 ] - [ 0.0057574100000000, 0.0038632300000000, 0.0003944900000000 ] - [ 0.0040031300000000, -0.0057288000000000, -0.0003591600000000 ] - [ 0.0039692100000000, -0.0057548400000000, -0.0000962400000000 ] - [ 0.0040031100000000, -0.0057271600000000, 0.0004958500000000 ] - [ 0.0040384900000000, -0.0057020800000000, -0.0001017800000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009264100000000, -0.0018187500000000, 0.0000000000000000 ] - [ -0.0000895900000000, -0.0000242000000000, -0.0002594100000000 ] - [ 0.0000868400000000, 0.0001121600000000, 0.0000000000000000 ] - [ -0.0000895900000000, -0.0000242000000000, 0.0002594100000000 ] - [ 0.0015601800000000, 0.0006559100000000, 0.0000000000000000 ] - [ 0.0000385000000000, 0.0003820800000000, -0.0002254800000000 ] - [ -0.0001095200000000, 0.0002252600000000, 0.0000000000000000 ] - [ 0.0000385000000000, 0.0003820800000000, 0.0002254800000000 ] - [ 0.0006074900000000, -0.0021458600000000, 0.0000000000000000 ] - [ -0.0004211900000000, -0.0003576500000000, 0.0002580700000000 ] - [ -0.0002435800000000, -0.0002196100000000, 0.0000000000000000 ] - [ -0.0004211900000000, -0.0003576500000000, -0.0002580700000000 ] - [ 0.0018807500000000, 0.0003286100000000, 0.0000000000000000 ] - [ 0.0003695200000000, 0.0000547200000000, 0.0002230100000000 ] - [ 0.0002211900000000, -0.0001038200000000, 0.0000000000000000 ] - [ 0.0003695200000000, 0.0000547200000000, -0.0002230100000000 ] - [ 0.0100629800000000, -0.0041142100000000, 0.0147108400000000 ] - [ 0.0100629800000000, -0.0041142100000000, -0.0147108400000000 ] - [ -0.0052241100000000, -0.0019531500000000, -0.0009490700000000 ] - [ -0.0052241100000000, -0.0019531500000000, 0.0009490700000000 ] - [ 0.0004059400000000, -0.0052311100000000, 0.0001691200000000 ] - [ 0.0004059400000000, -0.0052311100000000, -0.0001691200000000 ] - [ -0.0011768500000000, -0.0048198900000000, -0.0001795600000000 ] - [ -0.0011768500000000, -0.0048198900000000, 0.0001795600000000 ] - [ -0.0062002600000000, 0.0020113400000000, 0.0084985200000000 ] - [ -0.0062002600000000, 0.0020113400000000, -0.0084985200000000 ] - [ 0.0013526000000000, -0.0049716000000000, -0.0006089200000000 ] - [ 0.0013526000000000, -0.0049716000000000, 0.0006089200000000 ] - [ -0.0040617500000000, 0.0022130300000000, -0.0000692500000000 ] - [ -0.0040617500000000, 0.0022130300000000, 0.0000692500000000 ] - [ -0.0045926600000000, 0.0016043200000000, 0.0001127100000000 ] - [ -0.0045926600000000, 0.0016043200000000, -0.0001127100000000 ] - [ 0.0197001800000000, -0.0011902400000000, -0.0148643100000000 ] - [ 0.0197001800000000, -0.0011902400000000, 0.0148643100000000 ] - [ 0.0042412800000000, 0.0010568800000000, 0.0009589900000000 ] - [ 0.0042412800000000, 0.0010568800000000, -0.0009589900000000 ] - [ 0.0054119500000000, -0.0007985100000000, 0.0000705300000000 ] - [ 0.0054119500000000, -0.0007985100000000, -0.0000705300000000 ] - [ 0.0048796400000000, -0.0014152700000000, -0.0001170600000000 ] - [ 0.0048796400000000, -0.0014152700000000, 0.0001170600000000 ] - [ -0.0092110200000000, 0.0115082700000000, -0.0085199600000000 ] - [ -0.0092110200000000, 0.0115082700000000, 0.0085199600000000 ] - [ -0.0016634000000000, 0.0045082500000000, 0.0006048800000000 ] - [ -0.0016634000000000, 0.0045082500000000, -0.0006048800000000 ] - [ 0.0034218300000000, 0.0042403600000000, -0.0001634700000000 ] - [ 0.0034218300000000, 0.0042403600000000, 0.0001634700000000 ] - [ 0.0018412800000000, 0.0046462400000000, 0.0001774000000000 ] - [ 0.0018412800000000, 0.0046462400000000, -0.0001774000000000 ] - [ 0.0028137700000000, 0.0003924200000000, 0.0000000000000000 ] - [ 0.0023819600000000, -0.0002302800000000, -0.0000054100000000 ] - [ 0.0004882600000000, 0.0000565100000000, 0.0000000000000000 ] - [ 0.0023819600000000, -0.0002302800000000, 0.0000054100000000 ] - [ -0.3808477900000000, -0.0000029400000000, 0.0000000000000000 ] - [ -0.0021312500000000, 0.0000003300000000, 0.0000088100000000 ] - [ -0.0004324900000000, -0.0000002500000000, 0.0000000000000000 ] - [ -0.0021312500000000, 0.0000003300000000, -0.0000088100000000 ] - [ 0.0005443700000000, -0.0003708000000000, 0.0000000000000000 ] - [ 0.0002712100000000, -0.0001140700000000, 0.0000010200000000 ] - [ 0.0001132300000000, -0.0000536700000000, 0.0000000000000000 ] - [ 0.0002712100000000, -0.0001140700000000, -0.0000010200000000 ] - [ 0.0013203000000000, 0.0008269200000000, 0.0000000000000000 ] - [ -0.0000637200000000, 0.0014237000000000, 0.0000022100000000 ] - [ -0.0000178100000000, 0.0003593700000000, 0.0000000000000000 ] - [ -0.0000637200000000, 0.0014237000000000, -0.0000022100000000 ] - [ -0.0055325100000000, 0.0039488300000000, 0.0000000000000000 ] - [ -0.0055543000000000, 0.0038776200000000, -0.0001433000000000 ] - [ -0.0056818200000000, 0.0039628500000000, 0.0000000000000000 ] - [ -0.0055543000000000, 0.0038776200000000, 0.0001433000000000 ] - [ -0.0018352100000000, 0.0027230000000000, -0.0003626200000000 ] - [ -0.0018352100000000, 0.0027230000000000, 0.0003626200000000 ] - [ 0.0002588200000000, 0.0006761500000000, 0.0001271200000000 ] - [ 0.0002588200000000, 0.0006761500000000, -0.0001271200000000 ] - [ 0.0953446600000000, 0.0429111600000000, 0.0000000000000000 ] - [ 0.0023798100000000, -0.0073405900000000, -0.0006121400000000 ] - [ 0.0018905400000000, -0.0072660000000000, 0.0000000000000000 ] - [ 0.0023798100000000, -0.0073405900000000, 0.0006121400000000 ] - [ -0.0024378800000000, -0.0069710900000000, 0.0000000000000000 ] - [ -0.0020689000000000, -0.0072153500000000, -0.0002190300000000 ] - [ -0.0018842200000000, -0.0073724900000000, 0.0000000000000000 ] - [ -0.0020689000000000, -0.0072153500000000, 0.0002190300000000 ] - [ -0.0030899800000000, 0.0053843900000000, 0.0000000000000000 ] - [ -0.0037057900000000, 0.0033464800000000, -0.0022800200000000 ] - [ -0.0039685800000000, 0.0053988500000000, 0.0000000000000000 ] - [ -0.0037057900000000, 0.0033464800000000, 0.0022800200000000 ] - [ -0.0045175300000000, -0.0060699000000000, 0.0000000000000000 ] - [ -0.0043402500000000, -0.0059713000000000, 0.0002430800000000 ] - [ -0.0040998700000000, -0.0058403500000000, 0.0000000000000000 ] - [ -0.0043402500000000, -0.0059713000000000, -0.0002430800000000 ] - [ 0.0774025700000000, -0.0560776100000000, 0.0000000000000000 ] - [ -0.0058336900000000, -0.0016304900000000, -0.0008652600000000 ] - [ -0.0068843800000000, -0.0016526100000000, 0.0000000000000000 ] - [ -0.0058336900000000, -0.0016304900000000, 0.0008652600000000 ] - [ 0.0059215000000000, -0.0040587100000000, 0.0000000000000000 ] - [ 0.0058995900000000, -0.0041301100000000, 0.0001456100000000 ] - [ 0.0057748200000000, -0.0040445600000000, 0.0000000000000000 ] - [ 0.0058995900000000, -0.0041301100000000, -0.0001456100000000 ] - [ -0.0074673500000000, -0.0040818100000000, 0.0000000000000000 ] - [ -0.0088958700000000, -0.0046793500000000, 0.0033731900000000 ] - [ -0.0060171600000000, -0.0040258800000000, 0.0000000000000000 ] - [ -0.0088958700000000, -0.0046793500000000, -0.0033731900000000 ] - [ 0.0004979000000000, -0.0017018700000000, 0.0011455400000000 ] - [ 0.0004979000000000, -0.0017018700000000, -0.0011455400000000 ] - [ 0.0004315600000000, -0.0004898300000000, -0.0000983700000000 ] - [ 0.0004315600000000, -0.0004898300000000, 0.0000983700000000 ] - [ -0.0026613900000000, 0.0018872600000000, 0.0003359700000000 ] - [ -0.0026613900000000, 0.0018872600000000, -0.0003359700000000 ] - [ -0.0005832900000000, -0.0001583800000000, -0.0001269300000000 ] - [ -0.0005832900000000, -0.0001583800000000, 0.0001269300000000 ] - [ 0.0034877100000000, 0.0053784000000000, 0.0000000000000000 ] - [ 0.0036690900000000, 0.0054874700000000, -0.0002403800000000 ] - [ 0.0039072000000000, 0.0056186300000000, 0.0000000000000000 ] - [ 0.0036690900000000, 0.0054874700000000, 0.0002403800000000 ] - [ -0.0079332600000000, 0.0018997300000000, 0.0000000000000000 ] - [ -0.0077996700000000, 0.0018147900000000, 0.0000234100000000 ] - [ -0.0075835600000000, 0.0018478700000000, 0.0000000000000000 ] - [ -0.0077996700000000, 0.0018147900000000, -0.0000234100000000 ] - [ 0.0012056000000000, 0.0079498500000000, 0.0000000000000000 ] - [ 0.0015742500000000, 0.0077070100000000, 0.0002223500000000 ] - [ 0.0017599900000000, 0.0075483200000000, 0.0000000000000000 ] - [ 0.0015742500000000, 0.0077070100000000, -0.0002223500000000 ] - [ 0.0069899700000000, -0.0017418600000000, 0.0000000000000000 ] - [ 0.0071238200000000, -0.0018296000000000, -0.0000209400000000 ] - [ 0.0073402700000000, -0.0017979800000000, 0.0000000000000000 ] - [ 0.0071238200000000, -0.0018296000000000, 0.0000209400000000 ] - [ 0.0896651700000000, -0.0492349100000000, 0.0000000000000000 ] - [ 0.0090790000000000, 0.0020045200000000, 0.0008573700000000 ] - [ 0.0080344900000000, 0.0019882200000000, 0.0000000000000000 ] - [ 0.0090790000000000, 0.0020045200000000, -0.0008573700000000 ] - [ -0.0003504000000000, -0.0008746200000000, -0.0011563200000000 ] - [ -0.0003504000000000, -0.0008746200000000, 0.0011563200000000 ] - [ -0.0004042500000000, 0.0003517600000000, 0.0000991900000000 ] - [ -0.0004042500000000, 0.0003517600000000, -0.0000991900000000 ] - [ 0.0888523400000000, 0.0545085100000000, 0.0000000000000000 ] - [ -0.0012623500000000, 0.0075896600000000, 0.0006124600000000 ] - [ -0.0017541900000000, 0.0076588200000000, 0.0000000000000000 ] - [ -0.0012623500000000, 0.0075896600000000, -0.0006124600000000 ] - [ 0.0039717900000000, 0.0039272400000000, 0.0000000000000000 ] - [ 0.0025348900000000, 0.0033196900000000, -0.0034053600000000 ] - [ 0.0054348700000000, 0.0039823200000000, 0.0000000000000000 ] - [ 0.0025348900000000, 0.0033196900000000, 0.0034053600000000 ] - [ 0.0049240900000000, -0.0060507600000000, 0.0000000000000000 ] - [ 0.0043007100000000, -0.0081010600000000, 0.0022827400000000 ] - [ 0.0040388300000000, -0.0060533700000000, 0.0000000000000000 ] - [ 0.0043007100000000, -0.0081010600000000, -0.0022827400000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001626100000000, 0.0001705000000000, 0.0007042100000000 ] - [ 0.0001441600000000, 0.0001268800000000, -0.0001013300000000 ] - [ 0.0001652300000000, 0.0001652800000000, -0.0000388400000000 ] - [ 0.0001867200000000, 0.0002049800000000, -0.0001015500000000 ] - [ -0.0001705000000000, 0.0001626100000000, 0.0007042100000000 ] - [ -0.0001268800000000, 0.0001441600000000, -0.0001013300000000 ] - [ -0.0001652800000000, 0.0001652300000000, -0.0000388400000000 ] - [ -0.0002049800000000, 0.0001867200000000, -0.0001015500000000 ] - [ -0.0001626100000000, -0.0001705000000000, 0.0007042100000000 ] - [ -0.0001441600000000, -0.0001268800000000, -0.0001013300000000 ] - [ -0.0001652300000000, -0.0001652800000000, -0.0000388400000000 ] - [ -0.0001867200000000, -0.0002049800000000, -0.0001015500000000 ] - [ 0.0001705000000000, -0.0001626100000000, 0.0007042100000000 ] - [ 0.0001268800000000, -0.0001441600000000, -0.0001013300000000 ] - [ 0.0001652800000000, -0.0001652300000000, -0.0000388400000000 ] - [ 0.0002049800000000, -0.0001867200000000, -0.0001015500000000 ] - [ -0.0015582200000000, -0.0037432300000000, 0.0010225100000000 ] - [ -0.0079441500000000, 0.0007054900000000, 0.0010217100000000 ] - [ -0.0046606700000000, -0.0014175100000000, -0.0002239000000000 ] - [ -0.0048096000000000, -0.0015979000000000, -0.0002239700000000 ] - [ -0.0019737300000000, -0.0046063800000000, 0.0004180600000000 ] - [ -0.0010430100000000, -0.0048677100000000, 0.0004148200000000 ] - [ -0.0014792100000000, -0.0047217000000000, -0.0002624800000000 ] - [ -0.0015372600000000, -0.0047511300000000, -0.0002623700000000 ] - [ 0.0037432300000000, -0.0015582200000000, 0.0010225100000000 ] - [ -0.0007054900000000, -0.0079441500000000, 0.0010217100000000 ] - [ 0.0014175100000000, -0.0046606700000000, -0.0002239000000000 ] - [ 0.0015979000000000, -0.0048096000000000, -0.0002239700000000 ] - [ -0.0046063800000000, 0.0019737300000000, 0.0004180600000000 ] - [ -0.0048677100000000, 0.0010430100000000, 0.0004148200000000 ] - [ -0.0047217000000000, 0.0014792100000000, -0.0002624800000000 ] - [ -0.0047511300000000, 0.0015372600000000, -0.0002623700000000 ] - [ 0.0015582200000000, 0.0037432300000000, 0.0010225100000000 ] - [ 0.0079441500000000, -0.0007054900000000, 0.0010217100000000 ] - [ 0.0046606700000000, 0.0014175100000000, -0.0002239000000000 ] - [ 0.0048096000000000, 0.0015979000000000, -0.0002239700000000 ] - [ 0.0046063800000000, -0.0019737300000000, 0.0004180600000000 ] - [ 0.0048677100000000, -0.0010430100000000, 0.0004148200000000 ] - [ 0.0047217000000000, -0.0014792100000000, -0.0002624800000000 ] - [ 0.0047511300000000, -0.0015372600000000, -0.0002623700000000 ] - [ -0.0037432300000000, 0.0015582200000000, 0.0010225100000000 ] - [ 0.0007054900000000, 0.0079441500000000, 0.0010217100000000 ] - [ -0.0014175100000000, 0.0046606700000000, -0.0002239000000000 ] - [ -0.0015979000000000, 0.0048096000000000, -0.0002239700000000 ] - [ 0.0019737300000000, 0.0046063800000000, 0.0004180600000000 ] - [ 0.0010430100000000, 0.0048677100000000, 0.0004148200000000 ] - [ 0.0014792100000000, 0.0047217000000000, -0.0002624800000000 ] - [ 0.0015372600000000, 0.0047511300000000, -0.0002623700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001856400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000270100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000837700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000320000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0937065700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002695100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002468800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002508300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000484700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000985300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000222000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000983800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001856400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000270100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000837700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000320000000000 ] - [ -0.0057272800000000, 0.0040033700000000, -0.0002300000000000 ] - [ -0.0057271000000000, 0.0040442300000000, 0.0000835800000000 ] - [ -0.0057281100000000, 0.0040039900000000, 0.0001048100000000 ] - [ -0.0057305300000000, 0.0039636000000000, 0.0000831200000000 ] - [ 0.0019167800000000, -0.0000277300000000, 0.0006806100000000 ] - [ -0.0010661800000000, 0.0008868400000000, 0.0006839500000000 ] - [ 0.0003902800000000, 0.0004172300000000, 0.0000789300000000 ] - [ 0.0004507100000000, 0.0004249800000000, 0.0000789800000000 ] - [ 0.0017538500000000, -0.0075533900000000, 0.0193917500000000 ] - [ 0.0020259400000000, -0.0069879300000000, 0.0001897200000000 ] - [ 0.0018223900000000, -0.0074600200000000, 0.0001330700000000 ] - [ 0.0016271900000000, -0.0079274000000000, 0.0001872700000000 ] - [ -0.0018223400000000, -0.0074620600000000, -0.0003170600000000 ] - [ -0.0017398200000000, -0.0074465900000000, 0.0000872300000000 ] - [ -0.0018229400000000, -0.0074607300000000, 0.0001052600000000 ] - [ -0.0019064900000000, -0.0074753100000000, 0.0000867100000000 ] - [ -0.0040106000000000, 0.0057296100000000, -0.0003838000000000 ] - [ -0.0039596100000000, 0.0058180200000000, -0.0000231400000000 ] - [ -0.0040037100000000, 0.0057285900000000, -0.0000214500000000 ] - [ -0.0040537100000000, 0.0056377400000000, -0.0000293800000000 ] - [ -0.0040033700000000, -0.0057272800000000, -0.0002300000000000 ] - [ -0.0040442300000000, -0.0057271000000000, 0.0000835800000000 ] - [ -0.0040039900000000, -0.0057281100000000, 0.0001048100000000 ] - [ -0.0039636000000000, -0.0057305300000000, 0.0000831200000000 ] - [ -0.0075533900000000, -0.0017538500000000, 0.0193917500000000 ] - [ -0.0069879300000000, -0.0020259400000000, 0.0001897200000000 ] - [ -0.0074600200000000, -0.0018223900000000, 0.0001330700000000 ] - [ -0.0079274000000000, -0.0016271900000000, 0.0001872700000000 ] - [ 0.0057272800000000, -0.0040033700000000, -0.0002300000000000 ] - [ 0.0057271000000000, -0.0040442300000000, 0.0000835800000000 ] - [ 0.0057281100000000, -0.0040039900000000, 0.0001048100000000 ] - [ 0.0057305300000000, -0.0039636000000000, 0.0000831200000000 ] - [ -0.0057296100000000, -0.0040106000000000, -0.0003838000000000 ] - [ -0.0058180200000000, -0.0039596100000000, -0.0000231400000000 ] - [ -0.0057285900000000, -0.0040037100000000, -0.0000214500000000 ] - [ -0.0056377400000000, -0.0040537100000000, -0.0000293800000000 ] - [ -0.0000277300000000, -0.0019167800000000, 0.0006806100000000 ] - [ 0.0008868400000000, 0.0010661800000000, 0.0006839500000000 ] - [ 0.0004172300000000, -0.0003902800000000, 0.0000789300000000 ] - [ 0.0004249800000000, -0.0004507100000000, 0.0000789800000000 ] - [ -0.0019167800000000, 0.0000277300000000, 0.0006806100000000 ] - [ 0.0010661800000000, -0.0008868400000000, 0.0006839500000000 ] - [ -0.0003902800000000, -0.0004172300000000, 0.0000789300000000 ] - [ -0.0004507100000000, -0.0004249800000000, 0.0000789800000000 ] - [ 0.0040033700000000, 0.0057272800000000, -0.0002300000000000 ] - [ 0.0040442300000000, 0.0057271000000000, 0.0000835800000000 ] - [ 0.0040039900000000, 0.0057281100000000, 0.0001048100000000 ] - [ 0.0039636000000000, 0.0057305300000000, 0.0000831200000000 ] - [ -0.0074620600000000, 0.0018223400000000, -0.0003170600000000 ] - [ -0.0074465900000000, 0.0017398200000000, 0.0000872300000000 ] - [ -0.0074607300000000, 0.0018229400000000, 0.0001052600000000 ] - [ -0.0074753100000000, 0.0019064900000000, 0.0000867100000000 ] - [ 0.0018223400000000, 0.0074620600000000, -0.0003170600000000 ] - [ 0.0017398200000000, 0.0074465900000000, 0.0000872300000000 ] - [ 0.0018229400000000, 0.0074607300000000, 0.0001052600000000 ] - [ 0.0019064900000000, 0.0074753100000000, 0.0000867100000000 ] - [ 0.0074620600000000, -0.0018223400000000, -0.0003170600000000 ] - [ 0.0074465900000000, -0.0017398200000000, 0.0000872300000000 ] - [ 0.0074607300000000, -0.0018229400000000, 0.0001052600000000 ] - [ 0.0074753100000000, -0.0019064900000000, 0.0000867100000000 ] - [ 0.0075533900000000, 0.0017538500000000, 0.0193917500000000 ] - [ 0.0069879300000000, 0.0020259400000000, 0.0001897200000000 ] - [ 0.0074600200000000, 0.0018223900000000, 0.0001330700000000 ] - [ 0.0079274000000000, 0.0016271900000000, 0.0001872700000000 ] - [ 0.0000277300000000, 0.0019167800000000, 0.0006806100000000 ] - [ -0.0008868400000000, -0.0010661800000000, 0.0006839500000000 ] - [ -0.0004172300000000, 0.0003902800000000, 0.0000789300000000 ] - [ -0.0004249800000000, 0.0004507100000000, 0.0000789800000000 ] - [ -0.0017538500000000, 0.0075533900000000, 0.0193917500000000 ] - [ -0.0020259400000000, 0.0069879300000000, 0.0001897200000000 ] - [ -0.0018223900000000, 0.0074600200000000, 0.0001330700000000 ] - [ -0.0016271900000000, 0.0079274000000000, 0.0001872700000000 ] - [ 0.0057296100000000, 0.0040106000000000, -0.0003838000000000 ] - [ 0.0058180200000000, 0.0039596100000000, -0.0000231400000000 ] - [ 0.0057285900000000, 0.0040037100000000, -0.0000214500000000 ] - [ 0.0056377400000000, 0.0040537100000000, -0.0000293800000000 ] - [ 0.0040106000000000, -0.0057296100000000, -0.0003838000000000 ] - [ 0.0039596100000000, -0.0058180200000000, -0.0000231400000000 ] - [ 0.0040037100000000, -0.0057285900000000, -0.0000214500000000 ] - [ 0.0040537100000000, -0.0056377400000000, -0.0000293800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004175000000000, -0.0016468200000000, 0.0000000000000000 ] - [ -0.0000470000000000, -0.0000566300000000, 0.0002654000000000 ] - [ 0.0000397000000000, 0.0001166000000000, 0.0000000000000000 ] - [ -0.0000470000000000, -0.0000566300000000, -0.0002654000000000 ] - [ -0.0006637300000000, 0.0004898200000000, 0.0000000000000000 ] - [ -0.0004438900000000, 0.0003018300000000, 0.0001813400000000 ] - [ -0.0003139900000000, 0.0001883900000000, 0.0000000000000000 ] - [ -0.0004438900000000, 0.0003018300000000, -0.0001813400000000 ] - [ 0.0017941300000000, 0.0007762600000000, 0.0000000000000000 ] - [ 0.0002813300000000, -0.0003997900000000, 0.0000892000000000 ] - [ -0.0000324500000000, -0.0003184500000000, 0.0000000000000000 ] - [ 0.0002813300000000, -0.0003997900000000, -0.0000892000000000 ] - [ 0.0003152800000000, 0.0003522000000000, 0.0000000000000000 ] - [ 0.0004302600000000, 0.0004425700000000, -0.0000898200000000 ] - [ 0.0002768600000000, -0.0000154200000000, 0.0000000000000000 ] - [ 0.0004302600000000, 0.0004425700000000, 0.0000898200000000 ] - [ -0.0051811900000000, -0.0011672400000000, -0.0001495100000000 ] - [ -0.0051811900000000, -0.0011672400000000, 0.0001495100000000 ] - [ -0.0051636900000000, -0.0009312500000000, 0.0002228200000000 ] - [ -0.0051636900000000, -0.0009312500000000, -0.0002228200000000 ] - [ -0.0034118700000000, -0.0042337000000000, -0.0003961800000000 ] - [ -0.0034118700000000, -0.0042337000000000, 0.0003961800000000 ] - [ -0.0028770700000000, -0.0040927500000000, -0.0004970800000000 ] - [ -0.0028770700000000, -0.0040927500000000, 0.0004970800000000 ] - [ 0.0014937200000000, -0.0023224600000000, -0.0023896600000000 ] - [ 0.0014937200000000, -0.0023224600000000, 0.0023896600000000 ] - [ 0.0014673000000000, -0.0046632600000000, 0.0007631900000000 ] - [ 0.0014673000000000, -0.0046632600000000, -0.0007631900000000 ] - [ 0.0153024700000000, 0.0009106400000000, -0.0100862000000000 ] - [ 0.0153024700000000, 0.0009106400000000, 0.0100862000000000 ] - [ -0.0029364100000000, 0.0011280900000000, -0.0019862900000000 ] - [ -0.0029364100000000, 0.0011280900000000, 0.0019862900000000 ] - [ 0.0055513300000000, 0.0013852000000000, -0.0001328900000000 ] - [ 0.0055513300000000, 0.0013852000000000, 0.0001328900000000 ] - [ 0.0052447800000000, 0.0013587900000000, 0.0001609400000000 ] - [ 0.0052447800000000, 0.0013587900000000, -0.0001609400000000 ] - [ -0.0012944800000000, 0.0021874900000000, -0.0090488300000000 ] - [ -0.0012944800000000, 0.0021874900000000, 0.0090488300000000 ] - [ 0.0042228700000000, -0.0017973500000000, 0.0008926900000000 ] - [ 0.0042228700000000, -0.0017973500000000, -0.0008926900000000 ] - [ 0.0013140000000000, 0.0034463100000000, -0.0017292200000000 ] - [ 0.0013140000000000, 0.0034463100000000, 0.0017292200000000 ] - [ -0.0008223200000000, 0.0049368300000000, 0.0004628200000000 ] - [ -0.0008223200000000, 0.0049368300000000, -0.0004628200000000 ] - [ 0.0007673100000000, 0.0033132700000000, 0.0007679800000000 ] - [ 0.0007673100000000, 0.0033132700000000, -0.0007679800000000 ] - [ 0.0011822500000000, 0.0042568500000000, -0.0004883500000000 ] - [ 0.0011822500000000, 0.0042568500000000, 0.0004883500000000 ] - [ -0.0000153700000000, 0.0000020300000000, 0.0000000000000000 ] - [ 0.0001025500000000, 0.0000685300000000, 0.0000257600000000 ] - [ -0.0000235900000000, 0.0000715800000000, 0.0000000000000000 ] - [ 0.0001025500000000, 0.0000685300000000, -0.0000257600000000 ] - [ 0.0001932700000000, 0.0003449200000000, 0.0000000000000000 ] - [ 0.0001720800000000, 0.0002416800000000, -0.0000016400000000 ] - [ 0.0000456100000000, 0.0001111300000000, 0.0000000000000000 ] - [ 0.0001720800000000, 0.0002416800000000, 0.0000016400000000 ] - [ -0.0017466300000000, -0.0003363300000000, 0.0000000000000000 ] - [ -0.0031738300000000, -0.0023742600000000, 0.0000932100000000 ] - [ -0.0002901000000000, -0.0003266100000000, 0.0000000000000000 ] - [ -0.0031738300000000, -0.0023742600000000, -0.0000932100000000 ] - [ 0.1332250900000000, 0.0031268400000000, 0.0000000000000000 ] - [ 0.0018668700000000, 0.0003175400000000, -0.0000339100000000 ] - [ 0.0006235000000000, -0.0000220200000000, 0.0000000000000000 ] - [ 0.0018668700000000, 0.0003175400000000, 0.0000339100000000 ] - [ -0.2028865600000000, 0.0120885400000000, 0.0000000000000000 ] - [ -0.0107099400000000, 0.0051046000000000, 0.0005665800000000 ] - [ -0.0069625600000000, 0.0042007200000000, 0.0000000000000000 ] - [ -0.0107099400000000, 0.0051046000000000, -0.0005665800000000 ] - [ 0.0014520300000000, 0.0002006600000000, 0.0001551300000000 ] - [ 0.0014520300000000, 0.0002006600000000, -0.0001551300000000 ] - [ 0.0014179500000000, -0.0002469000000000, -0.0000932300000000 ] - [ 0.0014179500000000, -0.0002469000000000, 0.0000932300000000 ] - [ 0.0012737700000000, -0.0077453200000000, 0.0000000000000000 ] - [ 0.0011442700000000, -0.0073865900000000, -0.0005337600000000 ] - [ 0.0015988400000000, -0.0074518600000000, 0.0000000000000000 ] - [ 0.0011442700000000, -0.0073865900000000, 0.0005337600000000 ] - [ 0.0038609600000000, -0.0053822200000000, 0.0000000000000000 ] - [ -0.0007174200000000, -0.0059784900000000, 0.0013477100000000 ] - [ -0.0017306100000000, -0.0072349200000000, 0.0000000000000000 ] - [ -0.0007174200000000, -0.0059784900000000, -0.0013477100000000 ] - [ -0.0050825500000000, 0.0088268300000000, 0.0000000000000000 ] - [ -0.0043007400000000, 0.0060487300000000, -0.0001524000000000 ] - [ -0.0040803500000000, 0.0057346500000000, 0.0000000000000000 ] - [ -0.0043007400000000, 0.0060487300000000, 0.0001524000000000 ] - [ -0.0039297200000000, -0.0060090500000000, 0.0000000000000000 ] - [ -0.0039826300000000, -0.0059884700000000, -0.0002006400000000 ] - [ -0.0042220000000000, -0.0060425700000000, 0.0000000000000000 ] - [ -0.0039826300000000, -0.0059884700000000, 0.0002006400000000 ] - [ -0.0079545100000000, -0.0023882600000000, 0.0000000000000000 ] - [ -0.0078319900000000, -0.0020482400000000, -0.0002124400000000 ] - [ -0.0075595300000000, -0.0018864700000000, 0.0000000000000000 ] - [ -0.0078319900000000, -0.0020482400000000, 0.0002124400000000 ] - [ 0.0231570400000000, -0.0062499800000000, 0.0000000000000000 ] - [ 0.0041760000000000, -0.0039740200000000, -0.0012257900000000 ] - [ 0.0053260800000000, -0.0039590200000000, 0.0000000000000000 ] - [ 0.0041760000000000, -0.0039740200000000, 0.0012257900000000 ] - [ -0.0054917900000000, -0.0040235300000000, 0.0000000000000000 ] - [ -0.0055218100000000, -0.0040142000000000, -0.0001021100000000 ] - [ -0.0055464100000000, -0.0040009900000000, 0.0000000000000000 ] - [ -0.0055218100000000, -0.0040142000000000, 0.0001021100000000 ] - [ -0.0039395900000000, -0.0034331500000000, 0.0011156300000000 ] - [ -0.0039395900000000, -0.0034331500000000, -0.0011156300000000 ] - [ -0.0003618300000000, -0.0010141900000000, 0.0001278500000000 ] - [ -0.0003618300000000, -0.0010141900000000, -0.0001278500000000 ] - [ -0.0009074600000000, 0.0001366900000000, -0.0000400500000000 ] - [ -0.0009074600000000, 0.0001366900000000, 0.0000400500000000 ] - [ -0.0005699200000000, -0.0001445300000000, 0.0000492400000000 ] - [ -0.0005699200000000, -0.0001445300000000, -0.0000492400000000 ] - [ 0.0041549200000000, 0.0060087800000000, 0.0000000000000000 ] - [ 0.0040941900000000, 0.0059890500000000, 0.0003380300000000 ] - [ 0.0040715900000000, 0.0060433200000000, 0.0000000000000000 ] - [ 0.0040941900000000, 0.0059890500000000, -0.0003380300000000 ] - [ -0.0050854000000000, 0.0023391400000000, 0.0000000000000000 ] - [ -0.0041614700000000, 0.0015455300000000, -0.0030820600000000 ] - [ -0.0069011700000000, 0.0017540000000000, 0.0000000000000000 ] - [ -0.0041614700000000, 0.0015455300000000, 0.0030820600000000 ] - [ 0.0039005800000000, 0.0076058300000000, 0.0000000000000000 ] - [ 0.0027585600000000, 0.0079272000000000, -0.0005936100000000 ] - [ 0.0021020400000000, 0.0079788500000000, 0.0000000000000000 ] - [ 0.0027585600000000, 0.0079272000000000, 0.0005936100000000 ] - [ 0.0117835000000000, -0.0026306500000000, 0.0000000000000000 ] - [ 0.0155437600000000, -0.0053878600000000, 0.0094272300000000 ] - [ 0.0076286700000000, -0.0017117800000000, 0.0000000000000000 ] - [ 0.0155437600000000, -0.0053878600000000, -0.0094272300000000 ] - [ 0.0075636000000000, 0.0018802900000000, 0.0000000000000000 ] - [ 0.0076310600000000, 0.0017914100000000, -0.0001378400000000 ] - [ 0.0075185400000000, 0.0017333000000000, 0.0000000000000000 ] - [ 0.0076310600000000, 0.0017914100000000, 0.0001378400000000 ] - [ -0.0003940700000000, -0.0010218800000000, 0.0006659200000000 ] - [ -0.0003940700000000, -0.0010218800000000, -0.0006659200000000 ] - [ -0.0001893100000000, 0.0005804000000000, -0.0001640700000000 ] - [ -0.0001893100000000, 0.0005804000000000, 0.0001640700000000 ] - [ -0.0019164100000000, 0.0067786300000000, 0.0000000000000000 ] - [ -0.0015268600000000, 0.0067024200000000, -0.0009860200000000 ] - [ -0.0016654000000000, 0.0071444500000000, 0.0000000000000000 ] - [ -0.0015268600000000, 0.0067024200000000, 0.0009860200000000 ] - [ 0.0055659700000000, 0.0039241400000000, 0.0000000000000000 ] - [ 0.0055081100000000, 0.0039281700000000, -0.0000177100000000 ] - [ 0.0054799800000000, 0.0039269100000000, 0.0000000000000000 ] - [ 0.0055081100000000, 0.0039281700000000, 0.0000177100000000 ] - [ 0.0061156300000000, -0.0106549700000000, 0.0000000000000000 ] - [ 0.0038452200000000, -0.0055873600000000, -0.0005007400000000 ] - [ 0.0038962200000000, -0.0054827600000000, 0.0000000000000000 ] - [ 0.0038452200000000, -0.0055873600000000, 0.0005007400000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007464500000000, 0.0019891700000000, 0.0000000000000000 ] - [ 0.0003785600000000, 0.0003899100000000, -0.0002666600000000 ] - [ 0.0002910000000000, 0.0002140400000000, 0.0000000000000000 ] - [ 0.0003785600000000, 0.0003899100000000, 0.0002666600000000 ] - [ 0.0003334500000000, -0.0001628400000000, 0.0000000000000000 ] - [ 0.0001130100000000, 0.0000295800000000, -0.0001821300000000 ] - [ -0.0000159700000000, 0.0001416200000000, 0.0000000000000000 ] - [ 0.0001130100000000, 0.0000295800000000, 0.0001821300000000 ] - [ -0.0021213400000000, -0.0010740500000000, 0.0000000000000000 ] - [ -0.0006126500000000, 0.0000682200000000, -0.0000851500000000 ] - [ -0.0002988100000000, -0.0000121200000000, 0.0000000000000000 ] - [ -0.0006126500000000, 0.0000682200000000, 0.0000851500000000 ] - [ 0.0000207800000000, -0.0006860900000000, 0.0000000000000000 ] - [ -0.0000971100000000, -0.0007763300000000, 0.0000909600000000 ] - [ 0.0000556400000000, -0.0003162500000000, 0.0000000000000000 ] - [ -0.0000971100000000, -0.0007763300000000, -0.0000909600000000 ] - [ -0.0042936100000000, -0.0018498600000000, 0.0001503000000000 ] - [ -0.0042936100000000, -0.0018498600000000, -0.0001503000000000 ] - [ -0.0043098000000000, -0.0020861900000000, -0.0002234500000000 ] - [ -0.0043098000000000, -0.0020861900000000, 0.0002234500000000 ] - [ 0.0003965500000000, -0.0052352800000000, 0.0004079800000000 ] - [ 0.0003965500000000, -0.0052352800000000, -0.0004079800000000 ] - [ -0.0001390700000000, -0.0053796700000000, 0.0004962300000000 ] - [ -0.0001390700000000, -0.0053796700000000, -0.0004962300000000 ] - [ 0.0015136300000000, -0.0071447300000000, 0.0023808700000000 ] - [ 0.0015136300000000, -0.0071447300000000, -0.0023808700000000 ] - [ 0.0015483300000000, -0.0048103400000000, -0.0007633700000000 ] - [ 0.0015483300000000, -0.0048103400000000, 0.0007633700000000 ] - [ -0.0243672800000000, 0.0018348000000000, 0.0093529800000000 ] - [ -0.0243672800000000, 0.0018348000000000, -0.0093529800000000 ] - [ -0.0065454000000000, 0.0018962200000000, 0.0019877600000000 ] - [ -0.0065454000000000, 0.0018962200000000, -0.0019877600000000 ] - [ 0.0039221500000000, 0.0016355200000000, 0.0001318400000000 ] - [ 0.0039221500000000, 0.0016355200000000, -0.0001318400000000 ] - [ 0.0042291000000000, 0.0016571300000000, -0.0001600800000000 ] - [ 0.0042291000000000, 0.0016571300000000, 0.0001600800000000 ] - [ 0.0108008300000000, -0.0052450800000000, 0.0091380900000000 ] - [ 0.0108008300000000, -0.0052450800000000, -0.0091380900000000 ] - [ 0.0052514100000000, -0.0012209700000000, -0.0008975500000000 ] - [ 0.0052514100000000, -0.0012209700000000, 0.0008975500000000 ] - [ -0.0043418000000000, 0.0060086700000000, 0.0017194700000000 ] - [ -0.0043418000000000, 0.0060086700000000, -0.0017194700000000 ] - [ -0.0021952100000000, 0.0045368600000000, -0.0004611300000000 ] - [ -0.0021952100000000, 0.0045368600000000, 0.0004611300000000 ] - [ 0.0022637800000000, 0.0061583600000000, -0.0007579300000000 ] - [ 0.0022637800000000, 0.0061583600000000, 0.0007579300000000 ] - [ 0.0018373800000000, 0.0052160700000000, 0.0004877100000000 ] - [ 0.0018373800000000, 0.0052160700000000, -0.0004877100000000 ] - [ 0.0000178800000000, -0.0000015400000000, 0.0000000000000000 ] - [ -0.0001014400000000, -0.0000683000000000, -0.0000255200000000 ] - [ 0.0000242900000000, -0.0000718300000000, 0.0000000000000000 ] - [ -0.0001014400000000, -0.0000683000000000, 0.0000255200000000 ] - [ -0.0001946400000000, -0.0003458700000000, 0.0000000000000000 ] - [ -0.0001737800000000, -0.0002426300000000, 0.0000022200000000 ] - [ -0.0000462200000000, -0.0001114000000000, 0.0000000000000000 ] - [ -0.0001737800000000, -0.0002426300000000, -0.0000022200000000 ] - [ 0.0017466100000000, 0.0003304200000000, 0.0000000000000000 ] - [ 0.0031870000000000, 0.0023795000000000, -0.0000875100000000 ] - [ 0.0002920600000000, 0.0003269800000000, 0.0000000000000000 ] - [ 0.0031870000000000, 0.0023795000000000, 0.0000875100000000 ] - [ -0.1416725300000000, -0.0033304800000000, 0.0000000000000000 ] - [ -0.0018652600000000, -0.0003131800000000, 0.0000459600000000 ] - [ -0.0006242600000000, 0.0000228600000000, 0.0000000000000000 ] - [ -0.0018652600000000, -0.0003131800000000, -0.0000459600000000 ] - [ 0.1992371100000000, -0.0034019000000000, 0.0000000000000000 ] - [ -0.0007737300000000, 0.0029175400000000, -0.0005407200000000 ] - [ -0.0044926400000000, 0.0038068900000000, 0.0000000000000000 ] - [ -0.0007737300000000, 0.0029175400000000, 0.0005407200000000 ] - [ -0.0006101600000000, 0.0006384300000000, -0.0001557900000000 ] - [ -0.0006101600000000, 0.0006384300000000, 0.0001557900000000 ] - [ -0.0005745100000000, 0.0010880100000000, 0.0000932200000000 ] - [ -0.0005745100000000, 0.0010880100000000, -0.0000932200000000 ] - [ 0.0023732500000000, -0.0071759500000000, 0.0000000000000000 ] - [ 0.0025025800000000, -0.0075337900000000, 0.0005314300000000 ] - [ 0.0020477600000000, -0.0074699700000000, 0.0000000000000000 ] - [ 0.0025025800000000, -0.0075337900000000, -0.0005314300000000 ] - [ -0.0074339000000000, -0.0094821900000000, 0.0000000000000000 ] - [ -0.0029297300000000, -0.0089438100000000, -0.0013481700000000 ] - [ -0.0019150300000000, -0.0076866700000000, 0.0000000000000000 ] - [ -0.0029297300000000, -0.0089438100000000, 0.0013481700000000 ] - [ -0.0028430700000000, 0.0026234500000000, 0.0000000000000000 ] - [ -0.0037057700000000, 0.0054035100000000, 0.0001510600000000 ] - [ -0.0039273100000000, 0.0057204200000000, 0.0000000000000000 ] - [ -0.0037057700000000, 0.0054035100000000, -0.0001510600000000 ] - [ -0.0040784800000000, -0.0054493000000000, 0.0000000000000000 ] - [ -0.0040263500000000, -0.0054678500000000, 0.0002031100000000 ] - [ -0.0037882100000000, -0.0054154400000000, 0.0000000000000000 ] - [ -0.0040263500000000, -0.0054678500000000, -0.0002031100000000 ] - [ -0.0069640300000000, -0.0012588500000000, 0.0000000000000000 ] - [ -0.0070895600000000, -0.0015973800000000, 0.0002117600000000 ] - [ -0.0073614500000000, -0.0017592900000000, 0.0000000000000000 ] - [ -0.0070895600000000, -0.0015973800000000, -0.0002117600000000 ] - [ -0.0121926900000000, -0.0017370600000000, 0.0000000000000000 ] - [ 0.0072759200000000, -0.0040364400000000, 0.0012249100000000 ] - [ 0.0061329400000000, -0.0040489100000000, 0.0000000000000000 ] - [ 0.0072759200000000, -0.0040364400000000, -0.0012249100000000 ] - [ -0.0059645200000000, -0.0039842500000000, 0.0000000000000000 ] - [ -0.0059332700000000, -0.0039941500000000, 0.0001025200000000 ] - [ -0.0059085000000000, -0.0040074200000000, 0.0000000000000000 ] - [ -0.0059332700000000, -0.0039941500000000, -0.0001025200000000 ] - [ 0.0047692000000000, 0.0025806500000000, -0.0010891700000000 ] - [ 0.0047692000000000, 0.0025806500000000, 0.0010891700000000 ] - [ 0.0012033500000000, 0.0001724000000000, -0.0001289900000000 ] - [ 0.0012033500000000, 0.0001724000000000, 0.0001289900000000 ] - [ 0.0000581400000000, -0.0009823500000000, 0.0000434700000000 ] - [ 0.0000581400000000, -0.0009823500000000, -0.0000434700000000 ] - [ -0.0002708800000000, -0.0006940100000000, -0.0000493600000000 ] - [ -0.0002708800000000, -0.0006940100000000, 0.0000493600000000 ] - [ 0.0038529300000000, 0.0054488500000000, 0.0000000000000000 ] - [ 0.0039136000000000, 0.0054675600000000, -0.0003354000000000 ] - [ 0.0039368000000000, 0.0054150600000000, 0.0000000000000000 ] - [ 0.0039136000000000, 0.0054675600000000, 0.0003354000000000 ] - [ -0.0098504100000000, 0.0013151100000000, 0.0000000000000000 ] - [ -0.0107785700000000, 0.0021051400000000, 0.0030979200000000 ] - [ -0.0080225300000000, 0.0018930000000000, 0.0000000000000000 ] - [ -0.0107785700000000, 0.0021051400000000, -0.0030979200000000 ] - [ -0.0002628800000000, 0.0073093700000000, 0.0000000000000000 ] - [ 0.0008860800000000, 0.0069951100000000, 0.0005970000000000 ] - [ 0.0015427900000000, 0.0069434700000000, 0.0000000000000000 ] - [ 0.0008860800000000, 0.0069951100000000, -0.0005970000000000 ] - [ 0.0032219500000000, -0.0010558100000000, 0.0000000000000000 ] - [ -0.0005930100000000, 0.0017345800000000, -0.0094403000000000 ] - [ 0.0072933900000000, -0.0019347100000000, 0.0000000000000000 ] - [ -0.0005930100000000, 0.0017345800000000, 0.0094403000000000 ] - [ 0.0073597700000000, 0.0017651100000000, 0.0000000000000000 ] - [ 0.0072933200000000, 0.0018541100000000, 0.0001375700000000 ] - [ 0.0074047000000000, 0.0019118000000000, 0.0000000000000000 ] - [ 0.0072933200000000, 0.0018541100000000, -0.0001375700000000 ] - [ -0.0004332600000000, 0.0018792600000000, -0.0006642600000000 ] - [ -0.0004332600000000, 0.0018792600000000, 0.0006642600000000 ] - [ -0.0006488100000000, 0.0002599100000000, 0.0001644400000000 ] - [ -0.0006488100000000, 0.0002599100000000, -0.0001644400000000 ] - [ -0.0017266500000000, 0.0081416600000000, 0.0000000000000000 ] - [ -0.0021166400000000, 0.0082224200000000, 0.0009881800000000 ] - [ -0.0019794300000000, 0.0077778400000000, 0.0000000000000000 ] - [ -0.0021166400000000, 0.0082224200000000, -0.0009881800000000 ] - [ 0.0058899600000000, 0.0040836800000000, 0.0000000000000000 ] - [ 0.0059467800000000, 0.0040797900000000, 0.0000169900000000 ] - [ 0.0059757300000000, 0.0040812900000000, 0.0000000000000000 ] - [ 0.0059467800000000, 0.0040797900000000, -0.0000169900000000 ] - [ 0.0019190000000000, -0.0007473000000000, 0.0000000000000000 ] - [ 0.0041644700000000, -0.0058673100000000, 0.0005000700000000 ] - [ 0.0041123500000000, -0.0059738800000000, 0.0000000000000000 ] - [ 0.0041644700000000, -0.0058673100000000, -0.0005000700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000878700000000, 0.0003852500000000, 0.0000000000000000 ] - [ 0.0001563900000000, 0.0001884000000000, -0.0000061800000000 ] - [ 0.0001746500000000, 0.0001700400000000, 0.0000000000000000 ] - [ 0.0001563900000000, 0.0001884000000000, 0.0000061800000000 ] - [ -0.0000694100000000, 0.0001153600000000, 0.0000000000000000 ] - [ -0.0001096200000000, 0.0001583300000000, -0.0000607300000000 ] - [ -0.0001205800000000, 0.0001652000000000, 0.0000000000000000 ] - [ -0.0001096200000000, 0.0001583300000000, 0.0000607300000000 ] - [ 0.0000445700000000, 0.0049648500000000, 0.0000000000000000 ] - [ -0.0003751700000000, -0.0002612700000000, -0.0006473200000000 ] - [ -0.0001998300000000, -0.0001326400000000, 0.0000000000000000 ] - [ -0.0003751700000000, -0.0002612700000000, 0.0006473200000000 ] - [ 0.0007133600000000, -0.0009139200000000, 0.0000000000000000 ] - [ 0.0003263300000000, -0.0004284600000000, 0.0003151400000000 ] - [ 0.0001654400000000, -0.0002073100000000, 0.0000000000000000 ] - [ 0.0003263300000000, -0.0004284600000000, -0.0003151400000000 ] - [ -0.0047212300000000, -0.0017392300000000, 0.0000332200000000 ] - [ -0.0047212300000000, -0.0017392300000000, -0.0000332200000000 ] - [ -0.0046772500000000, -0.0016936700000000, -0.0000328700000000 ] - [ -0.0046772500000000, -0.0016936700000000, 0.0000328700000000 ] - [ -0.0010884000000000, -0.0047304600000000, 0.0002454700000000 ] - [ -0.0010884000000000, -0.0047304600000000, -0.0002454700000000 ] - [ -0.0012928700000000, -0.0048660900000000, 0.0001467600000000 ] - [ -0.0012928700000000, -0.0048660900000000, -0.0001467600000000 ] - [ 0.0024137300000000, -0.0062433200000000, 0.0018446800000000 ] - [ 0.0024137300000000, -0.0062433200000000, -0.0018446800000000 ] - [ 0.0015973100000000, -0.0047905900000000, -0.0003490400000000 ] - [ 0.0015973100000000, -0.0047905900000000, 0.0003490400000000 ] - [ -0.0077862300000000, 0.0091681800000000, 0.0040238400000000 ] - [ -0.0077862300000000, 0.0091681800000000, -0.0040238400000000 ] - [ -0.0051042900000000, 0.0017847100000000, 0.0003104600000000 ] - [ -0.0051042900000000, 0.0017847100000000, -0.0003104600000000 ] - [ 0.0048193400000000, 0.0004143300000000, 0.0002196800000000 ] - [ 0.0048193400000000, 0.0004143300000000, -0.0002196800000000 ] - [ 0.0046557600000000, 0.0014364700000000, -0.0001285000000000 ] - [ 0.0046557600000000, 0.0014364700000000, 0.0001285000000000 ] - [ 0.0056360200000000, -0.0015492400000000, 0.0005987600000000 ] - [ 0.0056360200000000, -0.0015492400000000, -0.0005987600000000 ] - [ 0.0048859400000000, -0.0014163200000000, -0.0000707300000000 ] - [ 0.0048859400000000, -0.0014163200000000, 0.0000707300000000 ] - [ -0.0042378000000000, 0.0027342100000000, -0.0007034300000000 ] - [ -0.0042378000000000, 0.0027342100000000, 0.0007034300000000 ] - [ -0.0017056900000000, 0.0046162000000000, 0.0001707000000000 ] - [ -0.0017056900000000, 0.0046162000000000, -0.0001707000000000 ] - [ 0.0007546300000000, 0.0051418500000000, 0.0005860200000000 ] - [ 0.0007546300000000, 0.0051418500000000, -0.0005860200000000 ] - [ 0.0014927200000000, 0.0050303800000000, 0.0000559000000000 ] - [ 0.0014927200000000, 0.0050303800000000, -0.0000559000000000 ] - [ -0.0000779600000000, -0.0002065200000000, 0.0000000000000000 ] - [ -0.0000556300000000, -0.0001204100000000, 0.0000341500000000 ] - [ -0.0000295200000000, 0.0000173000000000, 0.0000000000000000 ] - [ -0.0000556300000000, -0.0001204100000000, -0.0000341500000000 ] - [ -0.0000523600000000, -0.0005141800000000, 0.0000000000000000 ] - [ -0.0001252600000000, -0.0003346800000000, -0.0000400800000000 ] - [ -0.0000405300000000, -0.0000952600000000, 0.0000000000000000 ] - [ -0.0001252600000000, -0.0003346800000000, 0.0000400800000000 ] - [ 0.0000771000000000, 0.0009201900000000, 0.0000000000000000 ] - [ 0.0006814500000000, 0.0002982100000000, 0.0000479600000000 ] - [ 0.0000219400000000, 0.0000356700000000, 0.0000000000000000 ] - [ 0.0006814500000000, 0.0002982100000000, -0.0000479600000000 ] - [ 0.0083278600000000, 0.0364467200000000, 0.0000000000000000 ] - [ -0.0000723600000000, 0.0005968200000000, -0.0001424400000000 ] - [ -0.0000874300000000, 0.0000947800000000, 0.0000000000000000 ] - [ -0.0000723600000000, 0.0005968200000000, 0.0001424400000000 ] - [ 0.0017896100000000, -0.0439484100000000, 0.0000000000000000 ] - [ -0.0046339400000000, 0.0033931100000000, 0.0001338800000000 ] - [ -0.0055311700000000, 0.0039304800000000, 0.0000000000000000 ] - [ -0.0046339400000000, 0.0033931100000000, -0.0001338800000000 ] - [ 0.0002673200000000, 0.0005268100000000, -0.0000325600000000 ] - [ 0.0002673200000000, 0.0005268100000000, 0.0000325600000000 ] - [ 0.0002385700000000, 0.0005787700000000, 0.0000032000000000 ] - [ 0.0002385700000000, 0.0005787700000000, -0.0000032000000000 ] - [ 0.0021088500000000, -0.0067962100000000, 0.0000000000000000 ] - [ 0.0020826800000000, -0.0070412300000000, -0.0001416800000000 ] - [ 0.0018590400000000, -0.0073681500000000, 0.0000000000000000 ] - [ 0.0020826800000000, -0.0070412300000000, 0.0001416800000000 ] - [ -0.0001561100000000, -0.0086216300000000, 0.0000000000000000 ] - [ -0.0022667700000000, -0.0081503700000000, -0.0004364600000000 ] - [ -0.0018274400000000, -0.0074767000000000, 0.0000000000000000 ] - [ -0.0022667700000000, -0.0081503700000000, 0.0004364600000000 ] - [ 0.0036669100000000, 0.0045746700000000, 0.0000000000000000 ] - [ -0.0037751000000000, 0.0054320300000000, -0.0002704200000000 ] - [ -0.0039590700000000, 0.0056530300000000, 0.0000000000000000 ] - [ -0.0037751000000000, 0.0054320300000000, 0.0002704200000000 ] - [ -0.0041034600000000, -0.0055774100000000, 0.0000000000000000 ] - [ -0.0040682900000000, -0.0056375400000000, 0.0000209100000000 ] - [ -0.0039462700000000, -0.0056595500000000, 0.0000000000000000 ] - [ -0.0040682900000000, -0.0056375400000000, -0.0000209100000000 ] - [ -0.0077563500000000, -0.0011396900000000, 0.0000000000000000 ] - [ -0.0074323400000000, -0.0016231800000000, 0.0001909700000000 ] - [ -0.0074355200000000, -0.0017931400000000, 0.0000000000000000 ] - [ -0.0074323400000000, -0.0016231800000000, -0.0001909700000000 ] - [ 0.0034577000000000, -0.0125542400000000, 0.0000000000000000 ] - [ 0.0057562700000000, -0.0040496200000000, 0.0000777800000000 ] - [ 0.0057723100000000, -0.0040185400000000, 0.0000000000000000 ] - [ 0.0057562700000000, -0.0040496200000000, -0.0000777800000000 ] - [ -0.0057090800000000, -0.0039622000000000, 0.0000000000000000 ] - [ -0.0057190500000000, -0.0039814100000000, 0.0000014200000000 ] - [ -0.0057322800000000, -0.0040075100000000, 0.0000000000000000 ] - [ -0.0057190500000000, -0.0039814100000000, -0.0000014200000000 ] - [ -0.0010390300000000, 0.0018358700000000, 0.0035770600000000 ] - [ -0.0010390300000000, 0.0018358700000000, -0.0035770600000000 ] - [ 0.0005421500000000, -0.0004280500000000, -0.0001613800000000 ] - [ 0.0005421500000000, -0.0004280500000000, 0.0001613800000000 ] - [ 0.0004358000000000, 0.0006834900000000, -0.0006335100000000 ] - [ 0.0004358000000000, 0.0006834900000000, 0.0006335100000000 ] - [ -0.0003220900000000, -0.0004563800000000, 0.0000661600000000 ] - [ -0.0003220900000000, -0.0004563800000000, -0.0000661600000000 ] - [ 0.0041048800000000, 0.0058028600000000, 0.0000000000000000 ] - [ 0.0040692200000000, 0.0057500100000000, 0.0002055900000000 ] - [ 0.0039470400000000, 0.0055101400000000, 0.0000000000000000 ] - [ 0.0040692200000000, 0.0057500100000000, -0.0002055900000000 ] - [ -0.0075696500000000, 0.0014644400000000, 0.0000000000000000 ] - [ -0.0077998400000000, 0.0016077800000000, 0.0002262500000000 ] - [ -0.0075610100000000, 0.0018389600000000, 0.0000000000000000 ] - [ -0.0077998400000000, 0.0016077800000000, -0.0002262500000000 ] - [ 0.0015741200000000, 0.0069027500000000, 0.0000000000000000 ] - [ 0.0017289400000000, 0.0074818100000000, 0.0000282900000000 ] - [ 0.0017814000000000, 0.0073791300000000, 0.0000000000000000 ] - [ 0.0017289400000000, 0.0074818100000000, -0.0000282900000000 ] - [ 0.0071086400000000, -0.0027436200000000, 0.0000000000000000 ] - [ 0.0061857500000000, -0.0009160400000000, -0.0015848400000000 ] - [ 0.0075076300000000, -0.0019298400000000, 0.0000000000000000 ] - [ 0.0061857500000000, -0.0009160400000000, 0.0015848400000000 ] - [ 0.0074069500000000, 0.0021959400000000, 0.0000000000000000 ] - [ 0.0074944200000000, 0.0019756200000000, -0.0000880100000000 ] - [ 0.0074781800000000, 0.0018800300000000, 0.0000000000000000 ] - [ 0.0074944200000000, 0.0019756200000000, 0.0000880100000000 ] - [ -0.0008665800000000, 0.0003937600000000, -0.0002633800000000 ] - [ -0.0008665800000000, 0.0003937600000000, 0.0002633800000000 ] - [ -0.0005409900000000, 0.0003354500000000, 0.0000440100000000 ] - [ -0.0005409900000000, 0.0003354500000000, -0.0000440100000000 ] - [ -0.0017608700000000, 0.0080738800000000, 0.0000000000000000 ] - [ -0.0019455500000000, 0.0079366100000000, 0.0005364800000000 ] - [ -0.0018746500000000, 0.0076061200000000, 0.0000000000000000 ] - [ -0.0019455500000000, 0.0079366100000000, -0.0005364800000000 ] - [ 0.0058095700000000, 0.0042552600000000, 0.0000000000000000 ] - [ 0.0058056300000000, 0.0041851000000000, 0.0001271200000000 ] - [ 0.0058068100000000, 0.0040266300000000, 0.0000000000000000 ] - [ 0.0058056300000000, 0.0041851000000000, -0.0001271200000000 ] - [ -0.0072201600000000, -0.0035847300000000, 0.0000000000000000 ] - [ 0.0038256800000000, -0.0058873300000000, 0.0003628800000000 ] - [ 0.0040226400000000, -0.0058371700000000, 0.0000000000000000 ] - [ 0.0038256800000000, -0.0058873300000000, -0.0003628800000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004240400000000, -0.0000596600000000, 0.0000000000000000 ] - [ 0.0001773600000000, 0.0001423800000000, 0.0000062800000000 ] - [ 0.0001572000000000, 0.0001605700000000, 0.0000000000000000 ] - [ 0.0001773600000000, 0.0001423800000000, -0.0000062800000000 ] - [ -0.0002601200000000, 0.0002172600000000, 0.0000000000000000 ] - [ -0.0002213800000000, 0.0001750900000000, 0.0000609000000000 ] - [ -0.0002093300000000, 0.0001659200000000, 0.0000000000000000 ] - [ -0.0002213800000000, 0.0001750900000000, -0.0000609000000000 ] - [ -0.0002786700000000, -0.0047840300000000, 0.0000000000000000 ] - [ 0.0000406700000000, -0.0000730900000000, 0.0006412100000000 ] - [ -0.0001319700000000, -0.0001984600000000, 0.0000000000000000 ] - [ 0.0000406700000000, -0.0000730900000000, -0.0006412100000000 ] - [ -0.0003897400000000, 0.0005871200000000, 0.0000000000000000 ] - [ 0.0000031500000000, 0.0000956800000000, -0.0003183200000000 ] - [ 0.0001661700000000, -0.0001252000000000, 0.0000000000000000 ] - [ 0.0000031500000000, 0.0000956800000000, 0.0003183200000000 ] - [ -0.0047474700000000, -0.0012786600000000, -0.0000318500000000 ] - [ -0.0047474700000000, -0.0012786600000000, 0.0000318500000000 ] - [ -0.0047934200000000, -0.0013243700000000, 0.0000316400000000 ] - [ -0.0047934200000000, -0.0013243700000000, -0.0000316400000000 ] - [ -0.0019275300000000, -0.0047500400000000, -0.0002475800000000 ] - [ -0.0019275300000000, -0.0047500400000000, 0.0002475800000000 ] - [ -0.0017225700000000, -0.0046100300000000, -0.0001444000000000 ] - [ -0.0017225700000000, -0.0046100300000000, 0.0001444000000000 ] - [ 0.0006129200000000, -0.0032344000000000, -0.0018358200000000 ] - [ 0.0006129200000000, -0.0032344000000000, 0.0018358200000000 ] - [ 0.0014220500000000, -0.0046815600000000, 0.0003467100000000 ] - [ 0.0014220500000000, -0.0046815600000000, -0.0003467100000000 ] - [ -0.0016789800000000, -0.0060861800000000, -0.0040201500000000 ] - [ -0.0016789800000000, -0.0060861800000000, 0.0040201500000000 ] - [ -0.0043771100000000, 0.0012320500000000, -0.0003085800000000 ] - [ -0.0043771100000000, 0.0012320500000000, 0.0003085800000000 ] - [ 0.0046523300000000, 0.0026027600000000, -0.0002165000000000 ] - [ 0.0046523300000000, 0.0026027600000000, 0.0002165000000000 ] - [ 0.0048157600000000, 0.0015827700000000, 0.0001269400000000 ] - [ 0.0048157600000000, 0.0015827700000000, -0.0001269400000000 ] - [ 0.0038265900000000, -0.0014527500000000, -0.0006298400000000 ] - [ 0.0038265900000000, -0.0014527500000000, 0.0006298400000000 ] - [ 0.0045906600000000, -0.0016001400000000, 0.0000744100000000 ] - [ 0.0045906600000000, -0.0016001400000000, -0.0000744100000000 ] - [ 0.0012458900000000, 0.0067621500000000, 0.0007206000000000 ] - [ 0.0012458900000000, 0.0067621500000000, -0.0007206000000000 ] - [ -0.0013111700000000, 0.0048570200000000, -0.0001750800000000 ] - [ -0.0013111700000000, 0.0048570200000000, 0.0001750800000000 ] - [ 0.0022514700000000, 0.0043372600000000, -0.0005863600000000 ] - [ 0.0022514700000000, 0.0043372600000000, 0.0005863600000000 ] - [ 0.0015208400000000, 0.0044453000000000, -0.0000521600000000 ] - [ 0.0015208400000000, 0.0044453000000000, 0.0000521600000000 ] - [ 0.0000758300000000, 0.0002063000000000, 0.0000000000000000 ] - [ 0.0000548100000000, 0.0001200500000000, -0.0000346600000000 ] - [ 0.0000282000000000, -0.0000173600000000, 0.0000000000000000 ] - [ 0.0000548100000000, 0.0001200500000000, 0.0000346600000000 ] - [ 0.0000569700000000, 0.0005164900000000, 0.0000000000000000 ] - [ 0.0001266700000000, 0.0003368000000000, 0.0000407300000000 ] - [ 0.0000409800000000, 0.0000957600000000, 0.0000000000000000 ] - [ 0.0001266700000000, 0.0003368000000000, -0.0000407300000000 ] - [ -0.0000773300000000, -0.0009159900000000, 0.0000000000000000 ] - [ -0.0006782100000000, -0.0002970500000000, -0.0000458800000000 ] - [ -0.0000214800000000, -0.0000352300000000, 0.0000000000000000 ] - [ -0.0006782100000000, -0.0002970500000000, 0.0000458800000000 ] - [ -0.0076842700000000, -0.0362755900000000, 0.0000000000000000 ] - [ 0.0000806600000000, -0.0005962900000000, 0.0001379400000000 ] - [ 0.0000886800000000, -0.0000953800000000, 0.0000000000000000 ] - [ 0.0000806600000000, -0.0005962900000000, -0.0001379400000000 ] - [ -0.0136980200000000, 0.0511325300000000, 0.0000000000000000 ] - [ -0.0068203400000000, 0.0046140400000000, -0.0001267800000000 ] - [ -0.0059243500000000, 0.0040769300000000, 0.0000000000000000 ] - [ -0.0068203400000000, 0.0046140400000000, 0.0001267800000000 ] - [ 0.0005699300000000, 0.0003174900000000, 0.0000323500000000 ] - [ 0.0005699300000000, 0.0003174900000000, -0.0000323500000000 ] - [ 0.0005996900000000, 0.0002644800000000, -0.0000031900000000 ] - [ 0.0005996900000000, 0.0002644800000000, 0.0000031900000000 ] - [ 0.0015334800000000, -0.0081309800000000, 0.0000000000000000 ] - [ 0.0015619800000000, -0.0078850500000000, 0.0001462500000000 ] - [ 0.0017873000000000, -0.0075546300000000, 0.0000000000000000 ] - [ 0.0015619800000000, -0.0078850500000000, -0.0001462500000000 ] - [ -0.0034820000000000, -0.0062884600000000, 0.0000000000000000 ] - [ -0.0013792100000000, -0.0067754500000000, 0.0004300400000000 ] - [ -0.0018187600000000, -0.0074443400000000, 0.0000000000000000 ] - [ -0.0013792100000000, -0.0067754500000000, -0.0004300400000000 ] - [ -0.0118245100000000, 0.0068112900000000, 0.0000000000000000 ] - [ -0.0042351000000000, 0.0060256000000000, 0.0002741700000000 ] - [ -0.0040488100000000, 0.0058045100000000, 0.0000000000000000 ] - [ -0.0042351000000000, 0.0060256000000000, -0.0002741700000000 ] - [ -0.0039024700000000, -0.0058758100000000, 0.0000000000000000 ] - [ -0.0039381100000000, -0.0058163900000000, -0.0000208700000000 ] - [ -0.0040595200000000, -0.0057945600000000, 0.0000000000000000 ] - [ -0.0039381100000000, -0.0058163900000000, 0.0000208700000000 ] - [ -0.0071689400000000, -0.0025022600000000, 0.0000000000000000 ] - [ -0.0074897900000000, -0.0020221300000000, -0.0001898300000000 ] - [ -0.0074860200000000, -0.0018532900000000, 0.0000000000000000 ] - [ -0.0074897900000000, -0.0020221300000000, 0.0001898300000000 ] - [ 0.0079684600000000, 0.0045278100000000, 0.0000000000000000 ] - [ 0.0056924200000000, -0.0039561400000000, -0.0000815100000000 ] - [ 0.0056825800000000, -0.0039879000000000, 0.0000000000000000 ] - [ 0.0056924200000000, -0.0039561400000000, 0.0000815100000000 ] - [ -0.0057474300000000, -0.0040453900000000, 0.0000000000000000 ] - [ -0.0057365900000000, -0.0040267000000000, -0.0000010100000000 ] - [ -0.0057233400000000, -0.0040009300000000, 0.0000000000000000 ] - [ -0.0057365900000000, -0.0040267000000000, 0.0000010100000000 ] - [ 0.0019019500000000, -0.0027291300000000, -0.0036295000000000 ] - [ 0.0019019500000000, -0.0027291300000000, 0.0036295000000000 ] - [ 0.0003001500000000, -0.0004106800000000, 0.0001635900000000 ] - [ 0.0003001500000000, -0.0004106800000000, -0.0001635900000000 ] - [ -0.0012643300000000, -0.0015217400000000, 0.0006284500000000 ] - [ -0.0012643300000000, -0.0015217400000000, -0.0006284500000000 ] - [ -0.0005136800000000, -0.0003852900000000, -0.0000654500000000 ] - [ -0.0005136800000000, -0.0003852900000000, 0.0000654500000000 ] - [ 0.0039036700000000, 0.0056512100000000, 0.0000000000000000 ] - [ 0.0039386800000000, 0.0057058700000000, -0.0002065400000000 ] - [ 0.0040594800000000, 0.0059454800000000, 0.0000000000000000 ] - [ 0.0039386800000000, 0.0057058700000000, 0.0002065400000000 ] - [ -0.0073525400000000, 0.0021781900000000, 0.0000000000000000 ] - [ -0.0071169400000000, 0.0020324400000000, -0.0002374300000000 ] - [ -0.0073599700000000, 0.0018066400000000, 0.0000000000000000 ] - [ -0.0071169400000000, 0.0020324400000000, 0.0002374300000000 ] - [ 0.0020729600000000, 0.0080237700000000, 0.0000000000000000 ] - [ 0.0019174300000000, 0.0074430800000000, -0.0000304400000000 ] - [ 0.0018634000000000, 0.0075418800000000, 0.0000000000000000 ] - [ 0.0019174300000000, 0.0074430800000000, 0.0000304400000000 ] - [ 0.0077965700000000, -0.0008872500000000, 0.0000000000000000 ] - [ 0.0087272400000000, -0.0027144600000000, 0.0015650600000000 ] - [ 0.0074163300000000, -0.0017165500000000, 0.0000000000000000 ] - [ 0.0087272400000000, -0.0027144600000000, -0.0015650600000000 ] - [ 0.0075119500000000, 0.0014488900000000, 0.0000000000000000 ] - [ 0.0074256400000000, 0.0016681300000000, 0.0000896800000000 ] - [ 0.0074433300000000, 0.0017648500000000, 0.0000000000000000 ] - [ 0.0074256400000000, 0.0016681300000000, -0.0000896800000000 ] - [ 0.0000149700000000, 0.0004384400000000, 0.0002614800000000 ] - [ 0.0000149700000000, 0.0004384400000000, -0.0002614800000000 ] - [ -0.0003007000000000, 0.0005016200000000, -0.0000442600000000 ] - [ -0.0003007000000000, 0.0005016200000000, 0.0000442600000000 ] - [ -0.0018873800000000, 0.0068490200000000, 0.0000000000000000 ] - [ -0.0017021900000000, 0.0069846300000000, -0.0005351500000000 ] - [ -0.0017717000000000, 0.0073155600000000, 0.0000000000000000 ] - [ -0.0017021900000000, 0.0069846300000000, 0.0005351500000000 ] - [ 0.0056489300000000, 0.0037519400000000, 0.0000000000000000 ] - [ 0.0056519000000000, 0.0038224000000000, -0.0001253200000000 ] - [ 0.0056499400000000, 0.0039810800000000, 0.0000000000000000 ] - [ 0.0056519000000000, 0.0038224000000000, 0.0001253200000000 ] - [ 0.0150503200000000, -0.0077794500000000, 0.0000000000000000 ] - [ 0.0041793400000000, -0.0055664600000000, -0.0003617100000000 ] - [ 0.0039851200000000, -0.0056189800000000, 0.0000000000000000 ] - [ 0.0041793400000000, -0.0055664600000000, 0.0003617100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001658200000000, 0.0001624200000000, 0.0001556500000000 ] - [ 0.0001851900000000, 0.0002233800000000, 0.0000279500000000 ] - [ 0.0001658000000000, 0.0001648600000000, -0.0002420600000000 ] - [ 0.0001476100000000, 0.0001062300000000, 0.0000281500000000 ] - [ -0.0001651100000000, 0.0001653900000000, 0.0001091600000000 ] - [ -0.0001949200000000, 0.0000184700000000, 0.0000156100000000 ] - [ -0.0001639600000000, 0.0001644800000000, -0.0001424300000000 ] - [ -0.0001337800000000, 0.0003134700000000, 0.0000154100000000 ] - [ -0.0001656400000000, -0.0001812100000000, 0.0026946500000000 ] - [ -0.0001307800000000, -0.0009484100000000, -0.0006501000000000 ] - [ -0.0001658300000000, -0.0001657100000000, -0.0002676500000000 ] - [ -0.0002045000000000, 0.0006112600000000, -0.0006439900000000 ] - [ 0.0001659600000000, -0.0001650200000000, 0.0011379400000000 ] - [ 0.0001592900000000, 0.0007180700000000, -0.0003637100000000 ] - [ 0.0001649500000000, -0.0001650300000000, -0.0003851200000000 ] - [ 0.0001666600000000, -0.0010520700000000, -0.0003609000000000 ] - [ -0.0047853800000000, -0.0017443100000000, 0.0005488800000000 ] - [ -0.0046847400000000, -0.0012720700000000, 0.0005466900000000 ] - [ -0.0047013600000000, -0.0010142600000000, -0.0005584300000000 ] - [ -0.0047680500000000, -0.0020052800000000, -0.0005569400000000 ] - [ -0.0009390300000000, -0.0053188600000000, 0.0018104200000000 ] - [ -0.0020825400000000, -0.0041561400000000, 0.0017940200000000 ] - [ -0.0027589900000000, -0.0037061300000000, -0.0020245000000000 ] - [ -0.0002550300000000, -0.0057702700000000, -0.0020286100000000 ] - [ 0.0010681000000000, -0.0043811100000000, 0.0009624900000000 ] - [ 0.0019605400000000, -0.0050925300000000, 0.0009656100000000 ] - [ 0.0015569000000000, -0.0050456800000000, -0.0008672300000000 ] - [ 0.0014644400000000, -0.0044284100000000, -0.0008634000000000 ] - [ -0.0106705900000000, -0.0011585800000000, 0.0141878700000000 ] - [ 0.0019522100000000, 0.0037889800000000, 0.0150679100000000 ] - [ -0.0030125500000000, 0.0008627000000000, -0.0058173900000000 ] - [ -0.0064919100000000, 0.0021694000000000, -0.0058146900000000 ] - [ 0.0045589200000000, 0.0017321800000000, 0.0005857200000000 ] - [ 0.0049125600000000, 0.0012877300000000, 0.0005848600000000 ] - [ 0.0047835000000000, 0.0013986000000000, -0.0005810000000000 ] - [ 0.0046864600000000, 0.0016206700000000, -0.0005797900000000 ] - [ 0.0051604100000000, -0.0021533500000000, 0.0020606100000000 ] - [ 0.0043024600000000, -0.0008509600000000, 0.0020797000000000 ] - [ 0.0045460800000000, -0.0015260000000000, -0.0013417700000000 ] - [ 0.0049335800000000, -0.0014924000000000, -0.0013472600000000 ] - [ -0.0053659600000000, 0.0028576600000000, 0.0009816600000000 ] - [ 0.0023589400000000, 0.0066266500000000, 0.0009791700000000 ] - [ -0.0008840700000000, 0.0052515500000000, -0.0012425900000000 ] - [ -0.0021330100000000, 0.0042231800000000, -0.0012386300000000 ] - [ 0.0024414400000000, 0.0055554000000000, 0.0016787900000000 ] - [ 0.0005712900000000, 0.0039144200000000, 0.0016597600000000 ] - [ 0.0011741300000000, 0.0037302300000000, -0.0017731300000000 ] - [ 0.0018386300000000, 0.0057468200000000, -0.0017771600000000 ] - [ 0.0000005600000000, 0.0000004900000000, -0.0003591200000000 ] - [ 0.0000151700000000, 0.0002102000000000, -0.0000984000000000 ] - [ -0.0000006100000000, -0.0000003900000000, 0.0004960600000000 ] - [ -0.0000165400000000, -0.0002118600000000, -0.0000997100000000 ] - [ -0.0000000600000000, 0.0000005200000000, -0.0002305300000000 ] - [ 0.0001452000000000, 0.0002418800000000, 0.0000839200000000 ] - [ -0.0000002900000000, 0.0000002100000000, 0.0001053600000000 ] - [ -0.0001429200000000, -0.0002406200000000, 0.0000828400000000 ] - [ -0.0000067000000000, -0.0000046600000000, -0.0003833900000000 ] - [ -0.0033842300000000, -0.0022763800000000, -0.0000245000000000 ] - [ -0.0000018000000000, -0.0000008200000000, -0.0000214000000000 ] - [ 0.0033939500000000, 0.0022866800000000, -0.0000286600000000 ] - [ 0.0002935500000000, 0.0000153900000000, 0.0216343000000000 ] - [ 0.0017905800000000, 0.0000392600000000, 0.0004030500000000 ] - [ 0.0000006800000000, -0.0000002900000000, 0.0005778600000000 ] - [ -0.0017675700000000, -0.0000456300000000, 0.0004206300000000 ] - [ -0.0068266700000000, 0.0044393200000000, -0.0563505700000000 ] - [ -0.0062495500000000, 0.0038653000000000, 0.0012282800000000 ] - [ -0.0057252800000000, 0.0040026400000000, 0.0020097600000000 ] - [ -0.0051431700000000, 0.0041254500000000, 0.0011647500000000 ] - [ 0.0003447700000000, 0.0006008200000000, -0.0001190100000000 ] - [ 0.0004993000000000, 0.0002413100000000, -0.0001187300000000 ] - [ 0.0013329800000000, -0.0002181100000000, 0.0000999400000000 ] - [ -0.0004968700000000, 0.0010644700000000, 0.0000991400000000 ] - [ 0.0018224300000000, -0.0074641100000000, -0.0011818100000000 ] - [ 0.0014069200000000, -0.0078278500000000, 0.0002732100000000 ] - [ 0.0018219100000000, -0.0074630200000000, 0.0006315100000000 ] - [ 0.0022334600000000, -0.0070997000000000, 0.0002702800000000 ] - [ -0.0018080100000000, -0.0074393300000000, -0.0030439900000000 ] - [ -0.0003270800000000, -0.0053176600000000, 0.0018710800000000 ] - [ -0.0018210000000000, -0.0074606800000000, 0.0007079100000000 ] - [ -0.0033191900000000, -0.0096213600000000, 0.0018808400000000 ] - [ -0.0040021000000000, 0.0057081300000000, -0.0019768300000000 ] - [ -0.0042780400000000, 0.0055751200000000, 0.0003210000000000 ] - [ -0.0040040200000000, 0.0057286700000000, 0.0005503000000000 ] - [ -0.0037327700000000, 0.0058798700000000, 0.0003178000000000 ] - [ -0.0040031400000000, -0.0057276100000000, -0.0006095900000000 ] - [ -0.0037976100000000, -0.0060640000000000, -0.0001786400000000 ] - [ -0.0040018500000000, -0.0057272200000000, 0.0010935700000000 ] - [ -0.0042094700000000, -0.0053889300000000, -0.0001836200000000 ] - [ -0.0074607100000000, -0.0018228200000000, -0.0004224400000000 ] - [ -0.0073813100000000, -0.0017284400000000, 0.0000309800000000 ] - [ -0.0074617500000000, -0.0018221600000000, 0.0003430800000000 ] - [ -0.0075429000000000, -0.0019140800000000, 0.0000304600000000 ] - [ 0.0056736900000000, -0.0040080300000000, -0.0104585800000000 ] - [ 0.0044986000000000, -0.0039230700000000, -0.0000773300000000 ] - [ 0.0057277300000000, -0.0040029800000000, 0.0003789900000000 ] - [ 0.0069489500000000, -0.0040817300000000, -0.0000753900000000 ] - [ -0.0057285600000000, -0.0040036000000000, -0.0002108000000000 ] - [ -0.0056264200000000, -0.0040024100000000, -0.0000770800000000 ] - [ -0.0057277300000000, -0.0040040700000000, 0.0003761900000000 ] - [ -0.0058287000000000, -0.0040054600000000, -0.0000782200000000 ] - [ 0.0033174800000000, 0.0057338000000000, 0.0008239700000000 ] - [ -0.0024672400000000, -0.0066101400000000, 0.0008240200000000 ] - [ -0.0003364200000000, -0.0010295000000000, 0.0007165300000000 ] - [ 0.0011778200000000, 0.0001867500000000, 0.0007159400000000 ] - [ -0.0008010800000000, -0.0012591200000000, -0.0001718100000000 ] - [ -0.0000377200000000, 0.0004176200000000, -0.0001734400000000 ] - [ -0.0004631200000000, -0.0001678900000000, 0.0002331100000000 ] - [ -0.0003698700000000, -0.0006715900000000, 0.0002323800000000 ] - [ 0.0040039400000000, 0.0057264500000000, -0.0006095800000000 ] - [ 0.0039830800000000, 0.0055283100000000, -0.0001786300000000 ] - [ 0.0040024300000000, 0.0057282300000000, 0.0010934800000000 ] - [ 0.0040248900000000, 0.0059306900000000, -0.0001834300000000 ] - [ -0.0074567200000000, 0.0018240600000000, -0.0003622100000000 ] - [ -0.0054510700000000, 0.0026323700000000, -0.0006796900000000 ] - [ -0.0074616800000000, 0.0018227400000000, 0.0006526100000000 ] - [ -0.0094761900000000, 0.0009985800000000, -0.0006705100000000 ] - [ 0.0018238800000000, 0.0074612800000000, -0.0005511000000000 ] - [ 0.0022114100000000, 0.0069523300000000, -0.0002049600000000 ] - [ 0.0018206000000000, 0.0074591600000000, 0.0009760000000000 ] - [ 0.0014331100000000, 0.0079771000000000, -0.0002066900000000 ] - [ 0.0074877800000000, -0.0018402700000000, -0.0110435100000000 ] - [ 0.0153112500000000, -0.0057964000000000, 0.0139212400000000 ] - [ 0.0074682200000000, -0.0018251600000000, 0.0024640200000000 ] - [ -0.0004079700000000, 0.0021784400000000, 0.0139334900000000 ] - [ 0.0074605500000000, 0.0018204000000000, -0.0007263300000000 ] - [ 0.0071770600000000, 0.0015139100000000, 0.0001679700000000 ] - [ 0.0074609100000000, 0.0018214400000000, 0.0003949300000000 ] - [ 0.0077461800000000, 0.0021289000000000, 0.0001670200000000 ] - [ -0.0003734700000000, 0.0004952900000000, -0.0001987900000000 ] - [ -0.0004753900000000, 0.0003382900000000, -0.0002012400000000 ] - [ -0.0003256200000000, 0.0005086200000000, 0.0002043200000000 ] - [ -0.0005152600000000, 0.0003260100000000, 0.0002051400000000 ] - [ -0.0018230700000000, 0.0074611600000000, -0.0004204200000000 ] - [ -0.0019043500000000, 0.0072373200000000, -0.0000820600000000 ] - [ -0.0018224900000000, 0.0074625200000000, 0.0005089500000000 ] - [ -0.0017406300000000, 0.0076861000000000, -0.0000823200000000 ] - [ 0.0057289400000000, 0.0040032200000000, -0.0004158000000000 ] - [ 0.0057119100000000, 0.0038774400000000, 0.0000992300000000 ] - [ 0.0057289200000000, 0.0040040000000000, 0.0002470200000000 ] - [ 0.0057445000000000, 0.0041298800000000, 0.0000987500000000 ] - [ 0.0040179900000000, -0.0057190500000000, -0.0025200300000000 ] - [ 0.0036394000000000, -0.0052254700000000, 0.0002085100000000 ] - [ 0.0040036800000000, -0.0057283000000000, 0.0003044200000000 ] - [ 0.0043635200000000, -0.0062266400000000, 0.0002045600000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0042998400000000, 0.0010912400000000, 0.0018183700000000 ] - [ 0.0003904700000000, -0.0000241100000000, -0.0001184400000000 ] - [ 0.0003904700000000, -0.0000241100000000, 0.0001184400000000 ] - [ 0.0042998400000000, 0.0010912400000000, -0.0018183700000000 ] - [ 0.0005377900000000, 0.0010040800000000, -0.0004384700000000 ] - [ 0.0000148900000000, 0.0003452800000000, -0.0000446700000000 ] - [ 0.0000148900000000, 0.0003452800000000, 0.0000446700000000 ] - [ 0.0005377900000000, 0.0010040800000000, 0.0004384700000000 ] - [ -0.0006444500000000, 0.0002508100000000, -0.0000219200000000 ] - [ -0.0003704100000000, 0.0000380700000000, -0.0000061700000000 ] - [ -0.0003704100000000, 0.0000380700000000, 0.0000061700000000 ] - [ -0.0006444500000000, 0.0002508100000000, 0.0000219200000000 ] - [ -0.0014706000000000, -0.0006755800000000, 0.0004635800000000 ] - [ -0.0000875600000000, -0.0003094900000000, 0.0001060000000000 ] - [ -0.0000875600000000, -0.0003094900000000, -0.0001060000000000 ] - [ -0.0014706000000000, -0.0006755800000000, -0.0004635800000000 ] - [ 0.0168564100000000, -0.0195285200000000, 0.0000000000000000 ] - [ -0.0026936800000000, -0.0018051800000000, -0.0035109100000000 ] - [ -0.0042745700000000, -0.0019856500000000, 0.0000000000000000 ] - [ -0.0026936800000000, -0.0018051800000000, 0.0035109100000000 ] - [ 0.0864735400000000, -0.0306499900000000, 0.0000000000000000 ] - [ 0.0010209600000000, -0.0047396800000000, 0.0049815800000000 ] - [ -0.0010367400000000, -0.0052519200000000, 0.0000000000000000 ] - [ 0.0010209600000000, -0.0047396800000000, -0.0049815800000000 ] - [ 0.0010076500000000, -0.0023297600000000, 0.0000000000000000 ] - [ 0.0018043500000000, -0.0032025500000000, -0.0018840400000000 ] - [ 0.0018945400000000, -0.0044270700000000, 0.0000000000000000 ] - [ 0.0018043500000000, -0.0032025500000000, 0.0018840400000000 ] - [ -0.0085641500000000, 0.0022052400000000, 0.0000000000000000 ] - [ -0.0071099400000000, 0.0012668000000000, 0.0020481500000000 ] - [ -0.0049851100000000, 0.0009653600000000, 0.0000000000000000 ] - [ -0.0071099400000000, 0.0012668000000000, -0.0020481500000000 ] - [ 0.0022816700000000, 0.0015308700000000, 0.0000000000000000 ] - [ 0.0032451600000000, 0.0016697800000000, -0.0007149400000000 ] - [ 0.0041702100000000, 0.0018175300000000, 0.0000000000000000 ] - [ 0.0032451600000000, 0.0016697800000000, 0.0007149400000000 ] - [ 0.0075248200000000, -0.0012482800000000, 0.0000000000000000 ] - [ 0.0063910200000000, -0.0006035600000000, 0.0002474500000000 ] - [ 0.0052874500000000, -0.0009393600000000, 0.0000000000000000 ] - [ 0.0063910200000000, -0.0006035600000000, -0.0002474500000000 ] - [ -0.0066341600000000, 0.0034782000000000, 0.0000000000000000 ] - [ -0.0031091900000000, 0.0038327600000000, -0.0018612000000000 ] - [ -0.0020391800000000, 0.0042490200000000, 0.0000000000000000 ] - [ -0.0031091900000000, 0.0038327600000000, 0.0018612000000000 ] - [ 0.0007937400000000, 0.0057221200000000, 0.0000000000000000 ] - [ 0.0010926000000000, 0.0054298600000000, 0.0010348800000000 ] - [ 0.0012869700000000, 0.0052090500000000, 0.0000000000000000 ] - [ 0.0010926000000000, 0.0054298600000000, -0.0010348800000000 ] - [ 0.0007172300000000, -0.0034685600000000, 0.0002740700000000 ] - [ 0.0003287800000000, -0.0002962800000000, 0.0000437000000000 ] - [ 0.0003287800000000, -0.0002962800000000, -0.0000437000000000 ] - [ 0.0007172300000000, -0.0034685600000000, -0.0002740700000000 ] - [ -0.0022400600000000, 0.0012951700000000, 0.0014946300000000 ] - [ -0.0001620100000000, 0.0000683600000000, 0.0000300900000000 ] - [ -0.0001620100000000, 0.0000683600000000, -0.0000300900000000 ] - [ -0.0022400600000000, 0.0012951700000000, -0.0014946300000000 ] - [ 0.0000748500000000, 0.0022979900000000, -0.0004576400000000 ] - [ 0.0000137300000000, 0.0002569200000000, 0.0000036900000000 ] - [ 0.0000137300000000, 0.0002569200000000, -0.0000036900000000 ] - [ 0.0000748500000000, 0.0022979900000000, 0.0004576400000000 ] - [ -0.0005490500000000, -0.0005757100000000, -0.0000241700000000 ] - [ -0.0003002300000000, 0.0000549600000000, -0.0000536200000000 ] - [ -0.0003002300000000, 0.0000549600000000, 0.0000536200000000 ] - [ -0.0005490500000000, -0.0005757100000000, 0.0000241700000000 ] - [ -0.0047004900000000, 0.0038539200000000, -0.0000753700000000 ] - [ -0.0047349700000000, 0.0038248200000000, -0.0009141200000000 ] - [ -0.0047349700000000, 0.0038248200000000, 0.0009141200000000 ] - [ -0.0047004900000000, 0.0038539200000000, 0.0000753700000000 ] - [ -0.1252759300000000, 0.0535793400000000, 0.0000000000000000 ] - [ -0.0022599900000000, 0.0018129400000000, 0.0005378500000000 ] - [ -0.0002916100000000, 0.0010733900000000, 0.0000000000000000 ] - [ -0.0022599900000000, 0.0018129400000000, -0.0005378500000000 ] - [ 0.0025675100000000, -0.0069930600000000, 0.0005650700000000 ] - [ 0.0020849600000000, -0.0075607300000000, 0.0003447100000000 ] - [ 0.0020849600000000, -0.0075607300000000, -0.0003447100000000 ] - [ 0.0025675100000000, -0.0069930600000000, -0.0005650700000000 ] - [ -0.0010773000000000, -0.0084045900000000, -0.0000927600000000 ] - [ -0.0017560500000000, -0.0076453400000000, -0.0002618300000000 ] - [ -0.0017560500000000, -0.0076453400000000, 0.0002618300000000 ] - [ -0.0010773000000000, -0.0084045900000000, 0.0000927600000000 ] - [ -0.0029019300000000, 0.0062895400000000, 0.0008405800000000 ] - [ -0.0040384900000000, 0.0060031300000000, 0.0002516700000000 ] - [ -0.0040384900000000, 0.0060031300000000, -0.0002516700000000 ] - [ -0.0029019300000000, 0.0062895400000000, -0.0008405800000000 ] - [ -0.0017311900000000, -0.0027384700000000, -0.0061398700000000 ] - [ -0.0040119900000000, -0.0051368400000000, -0.0006065300000000 ] - [ -0.0040119900000000, -0.0051368400000000, 0.0006065300000000 ] - [ -0.0017311900000000, -0.0027384700000000, 0.0061398700000000 ] - [ -0.0053445300000000, -0.0031073800000000, -0.0002731900000000 ] - [ -0.0071764500000000, -0.0018283400000000, 0.0000835300000000 ] - [ -0.0071764500000000, -0.0018283400000000, -0.0000835300000000 ] - [ -0.0053445300000000, -0.0031073800000000, 0.0002731900000000 ] - [ 0.0052464300000000, -0.0031563800000000, 0.0003803700000000 ] - [ 0.0055793900000000, -0.0039075800000000, -0.0000463900000000 ] - [ 0.0055793900000000, -0.0039075800000000, 0.0000463900000000 ] - [ 0.0052464300000000, -0.0031563800000000, -0.0003803700000000 ] - [ -0.0100764300000000, -0.0025122200000000, 0.0028794400000000 ] - [ -0.0065096100000000, -0.0041243400000000, 0.0007561400000000 ] - [ -0.0065096100000000, -0.0041243400000000, -0.0007561400000000 ] - [ -0.0100764300000000, -0.0025122200000000, -0.0028794400000000 ] - [ 0.0035856600000000, 0.0011490200000000, 0.0000000000000000 ] - [ 0.0020370500000000, 0.0007387100000000, -0.0000307400000000 ] - [ 0.0010507600000000, 0.0001790300000000, 0.0000000000000000 ] - [ 0.0020370500000000, 0.0007387100000000, 0.0000307400000000 ] - [ 0.0008981500000000, -0.0014485500000000, 0.0000000000000000 ] - [ 0.0003919800000000, -0.0011413400000000, -0.0000033300000000 ] - [ 0.0000235800000000, -0.0008821600000000, 0.0000000000000000 ] - [ 0.0003919800000000, -0.0011413400000000, 0.0000033300000000 ] - [ 0.0039846800000000, 0.0071749200000000, 0.0000763000000000 ] - [ 0.0039205800000000, 0.0055676200000000, -0.0000904700000000 ] - [ 0.0039205800000000, 0.0055676200000000, 0.0000904700000000 ] - [ 0.0039846800000000, 0.0071749200000000, -0.0000763000000000 ] - [ -0.0086296800000000, 0.0012950900000000, 0.0001394300000000 ] - [ -0.0076275200000000, 0.0017291700000000, -0.0000240300000000 ] - [ -0.0076275200000000, 0.0017291700000000, 0.0000240300000000 ] - [ -0.0086296800000000, 0.0012950900000000, -0.0001394300000000 ] - [ 0.0006607800000000, 0.0046764400000000, -0.0037682200000000 ] - [ 0.0014005100000000, 0.0070208200000000, -0.0008855900000000 ] - [ 0.0014005100000000, 0.0070208200000000, 0.0008855900000000 ] - [ 0.0006607800000000, 0.0046764400000000, 0.0037682200000000 ] - [ 0.0109341700000000, -0.0054499900000000, -0.0044198700000000 ] - [ 0.0074730300000000, -0.0018024500000000, -0.0001224900000000 ] - [ 0.0074730300000000, -0.0018024500000000, 0.0001224900000000 ] - [ 0.0109341700000000, -0.0054499900000000, 0.0044198700000000 ] - [ 0.0120835000000000, -0.0034377800000000, 0.0037462300000000 ] - [ 0.0075556400000000, 0.0019492300000000, 0.0005077600000000 ] - [ 0.0075556400000000, 0.0019492300000000, -0.0005077600000000 ] - [ 0.0120835000000000, -0.0034377800000000, -0.0037462300000000 ] - [ -0.0014327800000000, -0.0011453700000000, 0.0000000000000000 ] - [ -0.0014817500000000, -0.0007347000000000, 0.0001715400000000 ] - [ -0.0009499500000000, -0.0001778400000000, 0.0000000000000000 ] - [ -0.0014817500000000, -0.0007347000000000, -0.0001715400000000 ] - [ 0.0000384600000000, 0.0052866100000000, 0.0027005700000000 ] - [ -0.0018989300000000, 0.0074569500000000, 0.0002167700000000 ] - [ -0.0018989300000000, 0.0074569500000000, -0.0002167700000000 ] - [ 0.0000384600000000, 0.0052866100000000, -0.0027005700000000 ] - [ 0.0057522900000000, 0.0044434900000000, -0.0000520800000000 ] - [ 0.0059569200000000, 0.0041227900000000, 0.0000954900000000 ] - [ 0.0059569200000000, 0.0041227900000000, -0.0000954900000000 ] - [ 0.0057522900000000, 0.0044434900000000, 0.0000520800000000 ] - [ 0.0041083900000000, -0.0059449400000000, 0.0001797800000000 ] - [ 0.0041610500000000, -0.0063929300000000, 0.0006369200000000 ] - [ 0.0041610500000000, -0.0063929300000000, -0.0006369200000000 ] - [ 0.0041083900000000, -0.0059449400000000, -0.0001797800000000 ]- atom: 69 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0039239100000000, -0.0006676600000000, -0.0016717400000000 ] - [ -0.0000637900000000, 0.0003527400000000, 0.0001202100000000 ] - [ -0.0000637900000000, 0.0003527400000000, -0.0001202100000000 ] - [ -0.0039239100000000, -0.0006676600000000, 0.0016717400000000 ] - [ -0.0008641300000000, -0.0006876900000000, 0.0004371200000000 ] - [ -0.0003400700000000, -0.0000208000000000, 0.0000455900000000 ] - [ -0.0003400700000000, -0.0000208000000000, -0.0000455900000000 ] - [ -0.0008641300000000, -0.0006876900000000, -0.0004371200000000 ] - [ 0.0003211800000000, -0.0005783400000000, 0.0000219000000000 ] - [ 0.0000464400000000, -0.0003650500000000, 0.0000059400000000 ] - [ 0.0000464400000000, -0.0003650500000000, -0.0000059400000000 ] - [ 0.0003211800000000, -0.0005783400000000, -0.0000219000000000 ] - [ 0.0018096200000000, 0.0003564800000000, -0.0004737800000000 ] - [ 0.0004154800000000, -0.0000154600000000, -0.0001070300000000 ] - [ 0.0004154800000000, -0.0000154600000000, 0.0001070300000000 ] - [ 0.0018096200000000, 0.0003564800000000, 0.0004737800000000 ] - [ -0.0262687900000000, 0.0160529000000000, 0.0000000000000000 ] - [ -0.0067600500000000, -0.0012194100000000, 0.0035493600000000 ] - [ -0.0052017500000000, -0.0010322400000000, 0.0000000000000000 ] - [ -0.0067600500000000, -0.0012194100000000, -0.0035493600000000 ] - [ -0.0943208900000000, 0.0231460600000000, 0.0000000000000000 ] - [ -0.0040789300000000, -0.0047243000000000, -0.0050007100000000 ] - [ -0.0019859600000000, -0.0042202000000000, 0.0000000000000000 ] - [ -0.0040789300000000, -0.0047243000000000, 0.0050007100000000 ] - [ 0.0020281000000000, -0.0071643900000000, 0.0000000000000000 ] - [ 0.0012140700000000, -0.0062876700000000, 0.0018987300000000 ] - [ 0.0011206000000000, -0.0050487900000000, 0.0000000000000000 ] - [ 0.0012140700000000, -0.0062876700000000, -0.0018987300000000 ] - [ -0.0008834700000000, 0.0007932100000000, 0.0000000000000000 ] - [ -0.0023540900000000, 0.0017536700000000, -0.0020636300000000 ] - [ -0.0044883000000000, 0.0020552100000000, 0.0000000000000000 ] - [ -0.0023540900000000, 0.0017536700000000, 0.0020636300000000 ] - [ 0.0071999000000000, 0.0014881600000000, 0.0000000000000000 ] - [ 0.0062359400000000, 0.0013495700000000, 0.0007166000000000 ] - [ 0.0053105600000000, 0.0012002900000000, 0.0000000000000000 ] - [ 0.0062359400000000, 0.0013495700000000, -0.0007166000000000 ] - [ 0.0019359200000000, -0.0017720000000000, 0.0000000000000000 ] - [ 0.0030748200000000, -0.0024236300000000, -0.0002509000000000 ] - [ 0.0041865200000000, -0.0020831100000000, 0.0000000000000000 ] - [ 0.0030748200000000, -0.0024236300000000, 0.0002509000000000 ] - [ 0.0035968700000000, 0.0060085600000000, 0.0000000000000000 ] - [ 0.0000937100000000, 0.0056465000000000, 0.0018605800000000 ] - [ -0.0009768900000000, 0.0052292900000000, 0.0000000000000000 ] - [ 0.0000937100000000, 0.0056465000000000, -0.0018605800000000 ] - [ 0.0022288800000000, 0.0037445000000000, 0.0000000000000000 ] - [ 0.0019279000000000, 0.0040409200000000, -0.0010386500000000 ] - [ 0.0017325100000000, 0.0042660100000000, 0.0000000000000000 ] - [ 0.0019279000000000, 0.0040409200000000, 0.0010386500000000 ] - [ -0.0007530400000000, 0.0034938800000000, -0.0002649900000000 ] - [ -0.0003330300000000, 0.0002978500000000, -0.0000425000000000 ] - [ -0.0003330300000000, 0.0002978500000000, 0.0000425000000000 ] - [ -0.0007530400000000, 0.0034938800000000, 0.0002649900000000 ] - [ 0.0022559100000000, -0.0012793800000000, -0.0014886100000000 ] - [ 0.0001631300000000, -0.0000671600000000, -0.0000306000000000 ] - [ 0.0001631300000000, -0.0000671600000000, 0.0000306000000000 ] - [ 0.0022559100000000, -0.0012793800000000, 0.0014886100000000 ] - [ -0.0000718200000000, -0.0023091900000000, 0.0004561700000000 ] - [ -0.0000136500000000, -0.0002584400000000, -0.0000043400000000 ] - [ -0.0000136500000000, -0.0002584400000000, 0.0000043400000000 ] - [ -0.0000718200000000, -0.0023091900000000, -0.0004561700000000 ] - [ 0.0005534900000000, 0.0005710600000000, 0.0000247100000000 ] - [ 0.0003001900000000, -0.0000573600000000, 0.0000535300000000 ] - [ 0.0003001900000000, -0.0000573600000000, -0.0000535300000000 ] - [ 0.0005534900000000, 0.0005710600000000, -0.0000247100000000 ] - [ -0.0067776000000000, 0.0041459000000000, 0.0000793500000000 ] - [ -0.0067410000000000, 0.0041750500000000, 0.0009178300000000 ] - [ -0.0067410000000000, 0.0041750500000000, -0.0009178300000000 ] - [ -0.0067776000000000, 0.0041459000000000, -0.0000793500000000 ] - [ 0.1307063900000000, -0.0544934600000000, 0.0000000000000000 ] - [ 0.0031051500000000, -0.0009921700000000, -0.0005648800000000 ] - [ 0.0011257100000000, -0.0002461800000000, 0.0000000000000000 ] - [ 0.0031051500000000, -0.0009921700000000, 0.0005648800000000 ] - [ 0.0010810300000000, -0.0079379900000000, -0.0005597500000000 ] - [ 0.0015684300000000, -0.0073645600000000, -0.0003442500000000 ] - [ 0.0015684300000000, -0.0073645600000000, 0.0003442500000000 ] - [ 0.0010810300000000, -0.0079379900000000, 0.0005597500000000 ] - [ -0.0025754500000000, -0.0065161800000000, 0.0000946600000000 ] - [ -0.0018948900000000, -0.0072781600000000, 0.0002627700000000 ] - [ -0.0018948900000000, -0.0072781600000000, -0.0002627700000000 ] - [ -0.0025754500000000, -0.0065161800000000, -0.0000946600000000 ] - [ -0.0050972300000000, 0.0051861800000000, -0.0008358500000000 ] - [ -0.0039595900000000, 0.0054716100000000, -0.0002513000000000 ] - [ -0.0039595900000000, 0.0054716100000000, 0.0002513000000000 ] - [ -0.0050972300000000, 0.0051861800000000, 0.0008358500000000 ] - [ -0.0062840200000000, -0.0087682200000000, 0.0062011300000000 ] - [ -0.0039849800000000, -0.0063380700000000, 0.0006105000000000 ] - [ -0.0039849800000000, -0.0063380700000000, -0.0006105000000000 ] - [ -0.0062840200000000, -0.0087682200000000, -0.0062011300000000 ] - [ -0.0095758200000000, -0.0005505400000000, 0.0002704400000000 ] - [ -0.0077490800000000, -0.0018258800000000, -0.0000847000000000 ] - [ -0.0077490800000000, -0.0018258800000000, 0.0000847000000000 ] - [ -0.0095758200000000, -0.0005505400000000, -0.0002704400000000 ] - [ 0.0062276700000000, -0.0048464500000000, -0.0003824300000000 ] - [ 0.0058948800000000, -0.0040923200000000, 0.0000473700000000 ] - [ 0.0058948800000000, -0.0040923200000000, -0.0000473700000000 ] - [ 0.0062276700000000, -0.0048464500000000, 0.0003824300000000 ] - [ -0.0013832900000000, -0.0054415200000000, -0.0029076800000000 ] - [ -0.0049604600000000, -0.0038732900000000, -0.0007574400000000 ] - [ -0.0049604600000000, -0.0038732900000000, 0.0007574400000000 ] - [ -0.0013832900000000, -0.0054415200000000, 0.0029076800000000 ] - [ -0.0027683000000000, -0.0019768800000000, 0.0000000000000000 ] - [ -0.0012145800000000, -0.0015705100000000, 0.0000329600000000 ] - [ -0.0002227700000000, -0.0010114400000000, 0.0000000000000000 ] - [ -0.0012145800000000, -0.0015705100000000, -0.0000329600000000 ] - [ -0.0017311600000000, 0.0006230400000000, 0.0000000000000000 ] - [ -0.0012254700000000, 0.0003132900000000, 0.0000037800000000 ] - [ -0.0008566000000000, 0.0000524500000000, 0.0000000000000000 ] - [ -0.0012254700000000, 0.0003132900000000, -0.0000037800000000 ] - [ 0.0040187400000000, 0.0042869200000000, -0.0000775300000000 ] - [ 0.0040802400000000, 0.0059040500000000, 0.0000912300000000 ] - [ 0.0040802400000000, 0.0059040500000000, -0.0000912300000000 ] - [ 0.0040187400000000, 0.0042869200000000, 0.0000775300000000 ] - [ -0.0062862700000000, 0.0023616300000000, -0.0001410900000000 ] - [ -0.0072962600000000, 0.0019249900000000, 0.0000249200000000 ] - [ -0.0072962600000000, 0.0019249900000000, -0.0000249200000000 ] - [ -0.0062862700000000, 0.0023616300000000, 0.0001410900000000 ] - [ 0.0030207000000000, 0.0102728200000000, 0.0038238800000000 ] - [ 0.0022564900000000, 0.0079061100000000, 0.0008933800000000 ] - [ 0.0022564900000000, 0.0079061100000000, -0.0008933800000000 ] - [ 0.0030207000000000, 0.0102728200000000, -0.0038238800000000 ] - [ 0.0039670900000000, 0.0018231900000000, 0.0044613000000000 ] - [ 0.0074503900000000, -0.0018492900000000, 0.0001243000000000 ] - [ 0.0074503900000000, -0.0018492900000000, -0.0001243000000000 ] - [ 0.0039670900000000, 0.0018231900000000, -0.0044613000000000 ] - [ 0.0028606400000000, 0.0070332100000000, -0.0037061800000000 ] - [ 0.0073640600000000, 0.0017012200000000, -0.0005118300000000 ] - [ 0.0073640600000000, 0.0017012200000000, 0.0005118300000000 ] - [ 0.0028606400000000, 0.0070332100000000, 0.0037061800000000 ] - [ 0.0006115000000000, 0.0019766900000000, 0.0000000000000000 ] - [ 0.0006578900000000, 0.0015763100000000, -0.0001733500000000 ] - [ 0.0001219100000000, 0.0010136500000000, 0.0000000000000000 ] - [ 0.0006578900000000, 0.0015763100000000, 0.0001733500000000 ] - [ -0.0037215500000000, 0.0096601600000000, -0.0027303000000000 ] - [ -0.0017506100000000, 0.0074671300000000, -0.0002180400000000 ] - [ -0.0017506100000000, 0.0074671300000000, 0.0002180400000000 ] - [ -0.0037215500000000, 0.0096601600000000, 0.0027303000000000 ] - [ 0.0057272200000000, 0.0035513100000000, 0.0000531300000000 ] - [ 0.0055160900000000, 0.0038756400000000, -0.0000949300000000 ] - [ 0.0055160900000000, 0.0038756400000000, 0.0000949300000000 ] - [ 0.0057272200000000, 0.0035513100000000, -0.0000531300000000 ] - [ 0.0038886000000000, -0.0055218500000000, -0.0001795900000000 ] - [ 0.0038372200000000, -0.0050715000000000, -0.0006441000000000 ] - [ 0.0038372200000000, -0.0050715000000000, 0.0006441000000000 ] - [ 0.0038886000000000, -0.0055218500000000, 0.0001795900000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0030278100000000, 0.0030278100000000, 0.0077066300000000 ] - [ -0.0000087500000000, -0.0000087500000000, -0.0003996200000000 ] - [ 0.0003373500000000, 0.0003373500000000, -0.0003976700000000 ] - [ -0.0024583700000000, -0.0024583700000000, 0.0073918100000000 ] - [ -0.0002682000000000, 0.0004457400000000, 0.0001721200000000 ] - [ -0.0001794800000000, 0.0002448600000000, -0.0001360900000000 ] - [ -0.0001503700000000, 0.0000854600000000, -0.0001361300000000 ] - [ -0.0000626100000000, -0.0001166500000000, 0.0001711700000000 ] - [ -0.0001041300000000, -0.0001041300000000, 0.0000579200000000 ] - [ -0.0001388800000000, -0.0001388800000000, -0.0000628800000000 ] - [ -0.0001916700000000, -0.0001916700000000, -0.0000628600000000 ] - [ -0.0002271800000000, -0.0002271800000000, 0.0000580300000000 ] - [ 0.0004457400000000, -0.0002682000000000, 0.0001721200000000 ] - [ 0.0002448600000000, -0.0001794800000000, -0.0001360900000000 ] - [ 0.0000854600000000, -0.0001503700000000, -0.0001361300000000 ] - [ -0.0001166500000000, -0.0000626100000000, 0.0001711700000000 ] - [ -0.0047985100000000, -0.0012879400000000, 0.0139843400000000 ] - [ -0.0063292800000000, 0.0009105100000000, -0.0029482500000000 ] - [ -0.0047375300000000, -0.0015070000000000, -0.0014316000000000 ] - [ -0.0031552600000000, -0.0039003700000000, -0.0029386100000000 ] - [ -0.0012879400000000, -0.0047985100000000, 0.0139843400000000 ] - [ 0.0009105100000000, -0.0063292800000000, -0.0029482500000000 ] - [ -0.0015070000000000, -0.0047375300000000, -0.0014316000000000 ] - [ -0.0039003700000000, -0.0031552600000000, -0.0029386100000000 ] - [ 0.0015096900000000, -0.0047385500000000, 0.0007640600000000 ] - [ 0.0012976400000000, -0.0046287800000000, -0.0000734600000000 ] - [ 0.0015078400000000, -0.0047353400000000, -0.0005419200000000 ] - [ 0.0017189200000000, -0.0048467400000000, -0.0000780200000000 ] - [ -0.0047385500000000, 0.0015096900000000, 0.0007640600000000 ] - [ -0.0046287800000000, 0.0012976400000000, -0.0000734600000000 ] - [ -0.0047353400000000, 0.0015078400000000, -0.0005419200000000 ] - [ -0.0048467400000000, 0.0017189200000000, -0.0000780200000000 ] - [ 0.0047358400000000, 0.0015077700000000, 0.0016253300000000 ] - [ 0.0047642900000000, 0.0015040600000000, -0.0004383800000000 ] - [ 0.0047366600000000, 0.0015083100000000, -0.0007350600000000 ] - [ 0.0047079600000000, 0.0015122000000000, -0.0004394200000000 ] - [ 0.0047367300000000, -0.0015096800000000, 0.0016393200000000 ] - [ 0.0046944300000000, -0.0018519000000000, -0.0004612300000000 ] - [ 0.0047361300000000, -0.0015087400000000, -0.0006417000000000 ] - [ 0.0047782500000000, -0.0011662600000000, -0.0004610700000000 ] - [ -0.0015096800000000, 0.0047367300000000, 0.0016393200000000 ] - [ -0.0018519000000000, 0.0046944300000000, -0.0004612300000000 ] - [ -0.0015087400000000, 0.0047361300000000, -0.0006417000000000 ] - [ -0.0011662600000000, 0.0047782500000000, -0.0004610700000000 ] - [ 0.0015077700000000, 0.0047358400000000, 0.0016253300000000 ] - [ 0.0015040600000000, 0.0047642900000000, -0.0004383800000000 ] - [ 0.0015083100000000, 0.0047366600000000, -0.0007350600000000 ] - [ 0.0015122000000000, 0.0047079600000000, -0.0004394200000000 ] - [ 0.0014701300000000, 0.0014701300000000, -0.0009025500000000 ] - [ 0.0002156100000000, 0.0002156100000000, 0.0002396500000000 ] - [ -0.0002141200000000, -0.0002141200000000, 0.0002394700000000 ] - [ -0.0014671200000000, -0.0014671200000000, -0.0009005800000000 ] - [ -0.0003462400000000, 0.0011554500000000, 0.0006824800000000 ] - [ -0.0001271800000000, 0.0000999200000000, 0.0000792900000000 ] - [ 0.0001267200000000, -0.0000983800000000, 0.0000791000000000 ] - [ 0.0003526900000000, -0.0011467800000000, 0.0006820900000000 ] - [ 0.0011554500000000, -0.0003462400000000, 0.0006824800000000 ] - [ 0.0000999200000000, -0.0001271800000000, 0.0000792900000000 ] - [ -0.0000983800000000, 0.0001267200000000, 0.0000791000000000 ] - [ -0.0011467800000000, 0.0003526900000000, 0.0006820900000000 ] - [ -0.0002170100000000, -0.0002170100000000, -0.0001511100000000 ] - [ -0.0000840600000000, -0.0000840600000000, 0.0000799500000000 ] - [ 0.0000828900000000, 0.0000828900000000, 0.0000812100000000 ] - [ 0.0002152300000000, 0.0002152300000000, -0.0001506300000000 ] - [ -0.0055707300000000, 0.0039708200000000, -0.0001189000000000 ] - [ -0.0056328900000000, 0.0040002600000000, 0.0000981400000000 ] - [ -0.0058202600000000, 0.0040060800000000, 0.0001008600000000 ] - [ -0.0058837300000000, 0.0040354600000000, -0.0001191000000000 ] - [ 0.0000300400000000, 0.0000300400000000, -0.0425991700000000 ] - [ -0.0001318600000000, -0.0001318600000000, 0.0036811600000000 ] - [ 0.0004214100000000, 0.0004214100000000, 0.0005254500000000 ] - [ 0.0009688400000000, 0.0009688400000000, 0.0036356400000000 ] - [ 0.0017682100000000, -0.0073117200000000, -0.0002316100000000 ] - [ 0.0018176900000000, -0.0074150500000000, 0.0002496100000000 ] - [ 0.0018243800000000, -0.0075081600000000, 0.0002499800000000 ] - [ 0.0018739500000000, -0.0076125200000000, -0.0002315000000000 ] - [ -0.0025062900000000, -0.0065788200000000, -0.0004113600000000 ] - [ -0.0019248200000000, -0.0073765900000000, 0.0002434800000000 ] - [ -0.0017187100000000, -0.0075467900000000, 0.0002442200000000 ] - [ -0.0011412400000000, -0.0083415400000000, -0.0004106700000000 ] - [ -0.0033711400000000, 0.0057691100000000, -0.0001729100000000 ] - [ -0.0039370700000000, 0.0057766600000000, 0.0002330300000000 ] - [ -0.0040686200000000, 0.0056795500000000, 0.0002327700000000 ] - [ -0.0046327000000000, 0.0056872700000000, -0.0001723000000000 ] - [ -0.0076227800000000, -0.0046296500000000, 0.0008236500000000 ] - [ -0.0041665000000000, -0.0058561700000000, 0.0007170400000000 ] - [ -0.0038416900000000, -0.0055996700000000, 0.0007155000000000 ] - [ -0.0004162900000000, -0.0068329300000000, 0.0008243600000000 ] - [ -0.0065788200000000, -0.0025062900000000, -0.0004113600000000 ] - [ -0.0073765900000000, -0.0019248200000000, 0.0002434800000000 ] - [ -0.0075467900000000, -0.0017187100000000, 0.0002442200000000 ] - [ -0.0083415400000000, -0.0011412400000000, -0.0004106700000000 ] - [ 0.0057691100000000, -0.0033711400000000, -0.0001729100000000 ] - [ 0.0057766600000000, -0.0039370700000000, 0.0002330300000000 ] - [ 0.0056795500000000, -0.0040686200000000, 0.0002327700000000 ] - [ 0.0056872700000000, -0.0046327000000000, -0.0001723000000000 ] - [ -0.0046296500000000, -0.0076227800000000, 0.0008236500000000 ] - [ -0.0058561700000000, -0.0041665000000000, 0.0007170400000000 ] - [ -0.0055996700000000, -0.0038416900000000, 0.0007155000000000 ] - [ -0.0068329300000000, -0.0004162900000000, 0.0008243600000000 ] - [ 0.0004223600000000, -0.0004207800000000, -0.0002177300000000 ] - [ 0.0004513700000000, -0.0002466200000000, 0.0000676300000000 ] - [ 0.0004191300000000, -0.0004187300000000, 0.0001108300000000 ] - [ 0.0003882900000000, -0.0005914100000000, 0.0000679100000000 ] - [ -0.0004191800000000, -0.0004191800000000, -0.0003416200000000 ] - [ -0.0004240400000000, -0.0004240400000000, 0.0000895900000000 ] - [ -0.0004194800000000, -0.0004194800000000, 0.0001355700000000 ] - [ -0.0004143000000000, -0.0004143000000000, 0.0000893600000000 ] - [ 0.0037405200000000, 0.0050643300000000, -0.0002002000000000 ] - [ 0.0039590300000000, 0.0055639000000000, 0.0002046400000000 ] - [ 0.0040465800000000, 0.0058920700000000, 0.0002046700000000 ] - [ 0.0042651500000000, 0.0063932500000000, -0.0001997400000000 ] - [ -0.0073117200000000, 0.0017682100000000, -0.0002316100000000 ] - [ -0.0074150500000000, 0.0018176900000000, 0.0002496100000000 ] - [ -0.0075081600000000, 0.0018243800000000, 0.0002499800000000 ] - [ -0.0076125200000000, 0.0018739500000000, -0.0002315000000000 ] - [ -0.0022693400000000, 0.0101844600000000, -0.0005247500000000 ] - [ 0.0017420900000000, 0.0077409300000000, 0.0006938300000000 ] - [ 0.0018985400000000, 0.0071846100000000, 0.0006942900000000 ] - [ 0.0058921100000000, 0.0047644600000000, -0.0005272000000000 ] - [ 0.0075628300000000, -0.0019465000000000, -0.0006522800000000 ] - [ 0.0072734800000000, -0.0016649500000000, 0.0003072100000000 ] - [ 0.0076490500000000, -0.0019766100000000, 0.0003065100000000 ] - [ 0.0073684900000000, -0.0017059300000000, -0.0006396300000000 ] - [ 0.0101844600000000, -0.0022693400000000, -0.0005247500000000 ] - [ 0.0077409300000000, 0.0017420900000000, 0.0006938300000000 ] - [ 0.0071846100000000, 0.0018985400000000, 0.0006942900000000 ] - [ 0.0047644600000000, 0.0058921100000000, -0.0005272000000000 ] - [ -0.0004207800000000, 0.0004223600000000, -0.0002177300000000 ] - [ -0.0002466200000000, 0.0004513700000000, 0.0000676300000000 ] - [ -0.0004187300000000, 0.0004191300000000, 0.0001108300000000 ] - [ -0.0005914100000000, 0.0003882900000000, 0.0000679100000000 ] - [ -0.0019465000000000, 0.0075628300000000, -0.0006522800000000 ] - [ -0.0016649500000000, 0.0072734800000000, 0.0003072100000000 ] - [ -0.0019766100000000, 0.0076490500000000, 0.0003065100000000 ] - [ -0.0017059300000000, 0.0073684900000000, -0.0006396300000000 ] - [ 0.0050643300000000, 0.0037405200000000, -0.0002002000000000 ] - [ 0.0055639000000000, 0.0039590300000000, 0.0002046400000000 ] - [ 0.0058920700000000, 0.0040465800000000, 0.0002046700000000 ] - [ 0.0063932500000000, 0.0042651500000000, -0.0001997400000000 ] - [ 0.0039708200000000, -0.0055707300000000, -0.0001189000000000 ] - [ 0.0040002600000000, -0.0056328900000000, 0.0000981400000000 ] - [ 0.0040060800000000, -0.0058202600000000, 0.0001008600000000 ] - [ 0.0040354600000000, -0.0058837300000000, -0.0001191000000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001402700000000, 0.0002517000000000, 0.0000000000000000 ] - [ -0.0002253700000000, 0.0000805700000000, 0.0000634200000000 ] - [ 0.0000524500000000, 0.0001325900000000, 0.0000000000000000 ] - [ -0.0002253700000000, 0.0000805700000000, -0.0000634200000000 ] - [ -0.0018454900000000, -0.0001352400000000, 0.0000000000000000 ] - [ -0.0004237300000000, 0.0002129900000000, 0.0001167000000000 ] - [ -0.0002720100000000, 0.0001722900000000, 0.0000000000000000 ] - [ -0.0004237300000000, 0.0002129900000000, -0.0001167000000000 ] - [ 0.0003654100000000, -0.0000574600000000, 0.0000000000000000 ] - [ 0.0001909400000000, 0.0000116200000000, -0.0001885500000000 ] - [ -0.0000587000000000, -0.0001046800000000, 0.0000000000000000 ] - [ 0.0001909400000000, 0.0000116200000000, 0.0001885500000000 ] - [ 0.0005014100000000, -0.0005320000000000, 0.0000000000000000 ] - [ 0.0001131500000000, -0.0003395100000000, -0.0005635100000000 ] - [ 0.0002577200000000, -0.0002163200000000, 0.0000000000000000 ] - [ 0.0001131500000000, -0.0003395100000000, 0.0005635100000000 ] - [ -0.0063204600000000, -0.0006601200000000, -0.0009981100000000 ] - [ -0.0063204600000000, -0.0006601200000000, 0.0009981100000000 ] - [ -0.0050847600000000, -0.0014214700000000, -0.0000014600000000 ] - [ -0.0050847600000000, -0.0014214700000000, 0.0000014600000000 ] - [ -0.0024248500000000, -0.0051081300000000, 0.0004812300000000 ] - [ -0.0024248500000000, -0.0051081300000000, -0.0004812300000000 ] - [ -0.0017733600000000, -0.0048420700000000, -0.0002444000000000 ] - [ -0.0017733600000000, -0.0048420700000000, 0.0002444000000000 ] - [ 0.0036206700000000, -0.0070985700000000, -0.0042356900000000 ] - [ 0.0036206700000000, -0.0070985700000000, 0.0042356900000000 ] - [ 0.0015526700000000, -0.0042415300000000, 0.0005631100000000 ] - [ 0.0015526700000000, -0.0042415300000000, -0.0005631100000000 ] - [ -0.0049772400000000, 0.0000149700000000, 0.0001945000000000 ] - [ -0.0049772400000000, 0.0000149700000000, -0.0001945000000000 ] - [ -0.0043317800000000, 0.0015915800000000, -0.0002278300000000 ] - [ -0.0043317800000000, 0.0015915800000000, 0.0002278300000000 ] - [ 0.0042678700000000, 0.0077074300000000, 0.0048855500000000 ] - [ 0.0042678700000000, 0.0077074300000000, -0.0048855500000000 ] - [ 0.0052981100000000, 0.0013967800000000, -0.0008686100000000 ] - [ 0.0052981100000000, 0.0013967800000000, 0.0008686100000000 ] - [ 0.0036704800000000, -0.0022100200000000, 0.0002381600000000 ] - [ 0.0036704800000000, -0.0022100200000000, -0.0002381600000000 ] - [ 0.0041555400000000, -0.0014677600000000, 0.0001489800000000 ] - [ 0.0041555400000000, -0.0014677600000000, -0.0001489800000000 ] - [ 0.0115365700000000, -0.0025360200000000, 0.0086070300000000 ] - [ 0.0115365700000000, -0.0025360200000000, -0.0086070300000000 ] - [ -0.0004928900000000, 0.0035240700000000, 0.0008937000000000 ] - [ -0.0004928900000000, 0.0035240700000000, -0.0008937000000000 ] - [ -0.0001555400000000, 0.0052074700000000, 0.0005391700000000 ] - [ -0.0001555400000000, 0.0052074700000000, -0.0005391700000000 ] - [ 0.0014250500000000, 0.0048991600000000, -0.0004264700000000 ] - [ 0.0014250500000000, 0.0048991600000000, 0.0004264700000000 ] - [ -0.0029736200000000, -0.0016816500000000, 0.0000000000000000 ] - [ -0.0009075100000000, 0.0001482900000000, 0.0002591900000000 ] - [ -0.0001971800000000, -0.0000358700000000, 0.0000000000000000 ] - [ -0.0009075100000000, 0.0001482900000000, -0.0002591900000000 ] - [ 0.0907907800000000, 0.0512811700000000, 0.0000000000000000 ] - [ 0.0005601600000000, -0.0001922300000000, -0.0001967300000000 ] - [ 0.0000674000000000, -0.0001689900000000, 0.0000000000000000 ] - [ 0.0005601600000000, -0.0001922300000000, 0.0001967300000000 ] - [ -0.0006170600000000, 0.0000802600000000, 0.0000000000000000 ] - [ -0.0002484700000000, -0.0000075800000000, 0.0000837900000000 ] - [ -0.0000617600000000, 0.0000252400000000, 0.0000000000000000 ] - [ -0.0002484700000000, -0.0000075800000000, -0.0000837900000000 ] - [ 0.0004574800000000, 0.0001400000000000, 0.0000000000000000 ] - [ 0.0007989400000000, 0.0011322700000000, -0.0011745700000000 ] - [ 0.0000896000000000, 0.0001152200000000, 0.0000000000000000 ] - [ 0.0007989400000000, 0.0011322700000000, 0.0011745700000000 ] - [ -0.0062784200000000, 0.0042902900000000, 0.0000000000000000 ] - [ -0.0064071300000000, 0.0042631100000000, 0.0004151600000000 ] - [ -0.0059523900000000, 0.0040385000000000, 0.0000000000000000 ] - [ -0.0064071300000000, 0.0042631100000000, -0.0004151600000000 ] - [ 0.0011681700000000, -0.0001084600000000, -0.0000537300000000 ] - [ 0.0011681700000000, -0.0001084600000000, 0.0000537300000000 ] - [ 0.0006841900000000, 0.0003247400000000, 0.0000031600000000 ] - [ 0.0006841900000000, 0.0003247400000000, -0.0000031600000000 ] - [ -0.1135807100000000, -0.0594568600000000, 0.0000000000000000 ] - [ 0.0004753600000000, -0.0058215800000000, 0.0001471300000000 ] - [ 0.0013127900000000, -0.0068392800000000, 0.0000000000000000 ] - [ 0.0004753600000000, -0.0058215800000000, -0.0001471300000000 ] - [ -0.0012420100000000, -0.0076560600000000, 0.0000000000000000 ] - [ -0.0016865900000000, -0.0076783700000000, 0.0004328200000000 ] - [ -0.0019162000000000, -0.0076567900000000, 0.0000000000000000 ] - [ -0.0016865900000000, -0.0076783700000000, -0.0004328200000000 ] - [ -0.0049317700000000, 0.0049257600000000, 0.0000000000000000 ] - [ -0.0031071900000000, 0.0021424100000000, -0.0040119500000000 ] - [ -0.0041097500000000, 0.0058367400000000, 0.0000000000000000 ] - [ -0.0031071900000000, 0.0021424100000000, 0.0040119500000000 ] - [ -0.0033187700000000, -0.0051576500000000, 0.0000000000000000 ] - [ -0.0038028000000000, -0.0054999300000000, 0.0000933500000000 ] - [ -0.0039724700000000, -0.0056638500000000, 0.0000000000000000 ] - [ -0.0038028000000000, -0.0054999300000000, -0.0000933500000000 ] - [ -0.0138369500000000, -0.0050265200000000, 0.0000000000000000 ] - [ -0.0093914100000000, -0.0024892800000000, 0.0016017300000000 ] - [ -0.0078685100000000, -0.0019784400000000, 0.0000000000000000 ] - [ -0.0093914100000000, -0.0024892800000000, -0.0016017300000000 ] - [ 0.0056330900000000, -0.0039416400000000, 0.0000000000000000 ] - [ 0.0060230600000000, -0.0041254300000000, -0.0000816500000000 ] - [ 0.0058851100000000, -0.0040539600000000, 0.0000000000000000 ] - [ 0.0060230600000000, -0.0041254300000000, 0.0000816500000000 ] - [ -0.0036345800000000, -0.0037509100000000, 0.0000000000000000 ] - [ -0.0047891100000000, -0.0039087600000000, -0.0003870600000000 ] - [ -0.0054433100000000, -0.0039616100000000, 0.0000000000000000 ] - [ -0.0047891100000000, -0.0039087600000000, 0.0003870600000000 ] - [ -0.0007507100000000, 0.0048307000000000, -0.0040873100000000 ] - [ -0.0007507100000000, 0.0048307000000000, 0.0040873100000000 ] - [ -0.0000077700000000, -0.0005478000000000, 0.0000779600000000 ] - [ -0.0000077700000000, -0.0005478000000000, -0.0000779600000000 ] - [ 0.0014634700000000, -0.0040719700000000, 0.0001204800000000 ] - [ 0.0014634700000000, -0.0040719700000000, -0.0001204800000000 ] - [ -0.0004945400000000, -0.0003970600000000, 0.0001562800000000 ] - [ -0.0004945400000000, -0.0003970600000000, -0.0001562800000000 ] - [ 0.0043766300000000, 0.0056679900000000, 0.0000000000000000 ] - [ 0.0041564000000000, 0.0057581600000000, 0.0003084600000000 ] - [ 0.0040597400000000, 0.0058181500000000, 0.0000000000000000 ] - [ 0.0041564000000000, 0.0057581600000000, -0.0003084600000000 ] - [ -0.0067125600000000, 0.0017543200000000, 0.0000000000000000 ] - [ -0.0069916500000000, 0.0017798500000000, 0.0000348800000000 ] - [ -0.0072416400000000, 0.0016993400000000, 0.0000000000000000 ] - [ -0.0069916500000000, 0.0017798500000000, -0.0000348800000000 ] - [ 0.0022609700000000, 0.0074650500000000, 0.0000000000000000 ] - [ 0.0021415800000000, 0.0075191700000000, 0.0000920000000000 ] - [ 0.0019734300000000, 0.0075617300000000, 0.0000000000000000 ] - [ 0.0021415800000000, 0.0075191700000000, -0.0000920000000000 ] - [ 0.0077747600000000, -0.0014750400000000, 0.0000000000000000 ] - [ 0.0076497900000000, -0.0015949200000000, 0.0002731500000000 ] - [ 0.0073760700000000, -0.0017600600000000, 0.0000000000000000 ] - [ 0.0076497900000000, -0.0015949200000000, -0.0002731500000000 ] - [ 0.0109762800000000, 0.0050132600000000, 0.0000000000000000 ] - [ 0.0075264800000000, 0.0024969700000000, -0.0003053300000000 ] - [ 0.0075268300000000, 0.0019790100000000, 0.0000000000000000 ] - [ 0.0075264800000000, 0.0024969700000000, 0.0003053300000000 ] - [ 0.0003243400000000, 0.0016988500000000, 0.0006798600000000 ] - [ 0.0003243400000000, 0.0016988500000000, -0.0006798600000000 ] - [ -0.0003503600000000, 0.0004228500000000, -0.0001036000000000 ] - [ -0.0003503600000000, 0.0004228500000000, 0.0001036000000000 ] - [ -0.0038616000000000, 0.0177722000000000, 0.0000000000000000 ] - [ -0.0017545800000000, 0.0070856200000000, -0.0003668300000000 ] - [ -0.0016243300000000, 0.0073459300000000, 0.0000000000000000 ] - [ -0.0017545800000000, 0.0070856200000000, 0.0003668300000000 ] - [ 0.0114172600000000, 0.0023227100000000, 0.0000000000000000 ] - [ 0.0068324700000000, 0.0044479100000000, 0.0014972200000000 ] - [ 0.0058191300000000, 0.0040079600000000, 0.0000000000000000 ] - [ 0.0068324700000000, 0.0044479100000000, -0.0014972200000000 ] - [ 0.0036462100000000, -0.0052215600000000, 0.0000000000000000 ] - [ 0.0037906600000000, -0.0060130800000000, -0.0008133800000000 ] - [ 0.0040188900000000, -0.0057968200000000, 0.0000000000000000 ] - [ 0.0037906600000000, -0.0060130800000000, 0.0008133800000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004640200000000, 0.0000795100000000, 0.0000000000000000 ] - [ 0.0005521200000000, 0.0002518500000000, -0.0000621800000000 ] - [ 0.0002774500000000, 0.0001986700000000, 0.0000000000000000 ] - [ 0.0005521200000000, 0.0002518500000000, 0.0000621800000000 ] - [ 0.0015185900000000, 0.0004680900000000, 0.0000000000000000 ] - [ 0.0000915600000000, 0.0001186800000000, -0.0001176500000000 ] - [ -0.0000595900000000, 0.0001579800000000, 0.0000000000000000 ] - [ 0.0000915600000000, 0.0001186800000000, 0.0001176500000000 ] - [ -0.0006940400000000, -0.0002739900000000, 0.0000000000000000 ] - [ -0.0005213200000000, -0.0003427200000000, 0.0001872200000000 ] - [ -0.0002716900000000, -0.0002259400000000, 0.0000000000000000 ] - [ -0.0005213200000000, -0.0003427200000000, -0.0001872200000000 ] - [ 0.0000873000000000, 0.0003357500000000, 0.0000000000000000 ] - [ 0.0002205900000000, 0.0000052900000000, 0.0005590800000000 ] - [ 0.0000756500000000, -0.0001156900000000, 0.0000000000000000 ] - [ 0.0002205900000000, 0.0000052900000000, -0.0005590800000000 ] - [ -0.0031588500000000, -0.0023665400000000, 0.0010200300000000 ] - [ -0.0031588500000000, -0.0023665400000000, -0.0010200300000000 ] - [ -0.0043953700000000, -0.0015967200000000, 0.0000032900000000 ] - [ -0.0043953700000000, -0.0015967200000000, -0.0000032900000000 ] - [ -0.0005966100000000, -0.0043686900000000, -0.0004754700000000 ] - [ -0.0005966100000000, -0.0043686900000000, 0.0004754700000000 ] - [ -0.0012455800000000, -0.0046305600000000, 0.0002415000000000 ] - [ -0.0012455800000000, -0.0046305600000000, -0.0002415000000000 ] - [ -0.0006193300000000, -0.0023565800000000, 0.0042643100000000 ] - [ -0.0006193300000000, -0.0023565800000000, -0.0042643100000000 ] - [ 0.0014645700000000, -0.0052304200000000, -0.0005641900000000 ] - [ 0.0014645700000000, -0.0052304200000000, 0.0005641900000000 ] - [ -0.0044875000000000, 0.0030055700000000, -0.0001930400000000 ] - [ -0.0044875000000000, 0.0030055700000000, 0.0001930400000000 ] - [ -0.0051365700000000, 0.0014282500000000, 0.0002264100000000 ] - [ -0.0051365700000000, 0.0014282500000000, -0.0002264100000000 ] - [ 0.0052176600000000, -0.0046597000000000, -0.0048630200000000 ] - [ 0.0052176600000000, -0.0046597000000000, 0.0048630200000000 ] - [ 0.0041781800000000, 0.0016173300000000, 0.0008645600000000 ] - [ 0.0041781800000000, 0.0016173300000000, -0.0008645600000000 ] - [ 0.0057971700000000, -0.0008016700000000, -0.0002378900000000 ] - [ 0.0057971700000000, -0.0008016700000000, 0.0002378900000000 ] - [ 0.0053138000000000, -0.0015477400000000, -0.0001499300000000 ] - [ 0.0053138000000000, -0.0015477400000000, 0.0001499300000000 ] - [ -0.0144902100000000, 0.0121614400000000, -0.0088300900000000 ] - [ -0.0144902100000000, 0.0121614400000000, 0.0088300900000000 ] - [ -0.0025149900000000, 0.0059392000000000, -0.0008798600000000 ] - [ -0.0025149900000000, 0.0059392000000000, 0.0008798600000000 ] - [ 0.0031667000000000, 0.0042684000000000, -0.0005349700000000 ] - [ 0.0031667000000000, 0.0042684000000000, 0.0005349700000000 ] - [ 0.0015918200000000, 0.0045743400000000, 0.0004230400000000 ] - [ 0.0015918200000000, 0.0045743400000000, -0.0004230400000000 ] - [ 0.0029521300000000, 0.0016628400000000, 0.0000000000000000 ] - [ 0.0009057900000000, -0.0001472700000000, -0.0002573100000000 ] - [ 0.0001946200000000, 0.0000356500000000, 0.0000000000000000 ] - [ 0.0009057900000000, -0.0001472700000000, 0.0002573100000000 ] - [ -0.0934138600000000, -0.0540286400000000, 0.0000000000000000 ] - [ -0.0005567900000000, 0.0001805100000000, 0.0002015800000000 ] - [ -0.0000686500000000, 0.0001661400000000, 0.0000000000000000 ] - [ -0.0005567900000000, 0.0001805100000000, -0.0002015800000000 ] - [ 0.0006144800000000, -0.0000798500000000, 0.0000000000000000 ] - [ 0.0002479200000000, 0.0000083200000000, -0.0000826800000000 ] - [ 0.0000620500000000, -0.0000246900000000, 0.0000000000000000 ] - [ 0.0002479200000000, 0.0000083200000000, 0.0000826800000000 ] - [ -0.0004435300000000, -0.0001207300000000, 0.0000000000000000 ] - [ -0.0007991600000000, -0.0011133600000000, 0.0011665400000000 ] - [ -0.0000894000000000, -0.0001116600000000, 0.0000000000000000 ] - [ -0.0007991600000000, -0.0011133600000000, -0.0011665400000000 ] - [ -0.0051809800000000, 0.0037169900000000, 0.0000000000000000 ] - [ -0.0050511400000000, 0.0037452200000000, -0.0004119100000000 ] - [ -0.0055054000000000, 0.0039691300000000, 0.0000000000000000 ] - [ -0.0050511400000000, 0.0037452200000000, 0.0004119100000000 ] - [ -0.0003235200000000, 0.0009525500000000, 0.0000519800000000 ] - [ -0.0003235200000000, 0.0009525500000000, -0.0000519800000000 ] - [ 0.0001602200000000, 0.0005149700000000, -0.0000029000000000 ] - [ 0.0001602200000000, 0.0005149700000000, 0.0000029000000000 ] - [ 0.1195072900000000, 0.0471601900000000, 0.0000000000000000 ] - [ 0.0031560900000000, -0.0090962400000000, -0.0001416600000000 ] - [ 0.0023300300000000, -0.0080766100000000, 0.0000000000000000 ] - [ 0.0031560900000000, -0.0090962400000000, 0.0001416600000000 ] - [ -0.0024009200000000, -0.0072682900000000, 0.0000000000000000 ] - [ -0.0019586800000000, -0.0072448900000000, -0.0004294200000000 ] - [ -0.0017312400000000, -0.0072665000000000, 0.0000000000000000 ] - [ -0.0019586800000000, -0.0072448900000000, 0.0004294200000000 ] - [ -0.0030773400000000, 0.0065032300000000, 0.0000000000000000 ] - [ -0.0049075900000000, 0.0092675800000000, 0.0039641800000000 ] - [ -0.0038977500000000, 0.0056166000000000, 0.0000000000000000 ] - [ -0.0049075900000000, 0.0092675800000000, -0.0039641800000000 ] - [ -0.0046830100000000, -0.0062911900000000, 0.0000000000000000 ] - [ -0.0042040200000000, -0.0059545100000000, -0.0000916300000000 ] - [ -0.0040349700000000, -0.0057927700000000, 0.0000000000000000 ] - [ -0.0042040200000000, -0.0059545100000000, 0.0000916300000000 ] - [ -0.0010203500000000, 0.0014238800000000, 0.0000000000000000 ] - [ -0.0055408700000000, -0.0011560000000000, -0.0015903300000000 ] - [ -0.0070547900000000, -0.0016677400000000, 0.0000000000000000 ] - [ -0.0055408700000000, -0.0011560000000000, 0.0015903300000000 ] - [ 0.0058261600000000, -0.0040704300000000, 0.0000000000000000 ] - [ 0.0054362200000000, -0.0038841000000000, 0.0000822800000000 ] - [ 0.0055737600000000, -0.0039538900000000, 0.0000000000000000 ] - [ 0.0054362200000000, -0.0038841000000000, -0.0000822800000000 ] - [ -0.0078003600000000, -0.0042523400000000, 0.0000000000000000 ] - [ -0.0066649600000000, -0.0040991100000000, 0.0003914300000000 ] - [ -0.0060063600000000, -0.0040459600000000, 0.0000000000000000 ] - [ -0.0066649600000000, -0.0040991100000000, -0.0003914300000000 ] - [ 0.0016022000000000, -0.0056334800000000, 0.0040737500000000 ] - [ 0.0016022000000000, -0.0056334800000000, -0.0040737500000000 ] - [ 0.0008428000000000, -0.0002949800000000, -0.0000779600000000 ] - [ 0.0008428000000000, -0.0002949800000000, 0.0000779600000000 ] - [ -0.0022913500000000, 0.0032089200000000, -0.0001201100000000 ] - [ -0.0022913500000000, 0.0032089200000000, 0.0001201100000000 ] - [ -0.0003456200000000, -0.0004410000000000, -0.0001553900000000 ] - [ -0.0003456200000000, -0.0004410000000000, 0.0001553900000000 ] - [ 0.0036310100000000, 0.0057862900000000, 0.0000000000000000 ] - [ 0.0038517500000000, 0.0056980100000000, -0.0003060900000000 ] - [ 0.0039479200000000, 0.0056405100000000, 0.0000000000000000 ] - [ 0.0038517500000000, 0.0056980100000000, 0.0003060900000000 ] - [ -0.0082064000000000, 0.0018892100000000, 0.0000000000000000 ] - [ -0.0079287600000000, 0.0018645700000000, -0.0000338300000000 ] - [ -0.0076786900000000, 0.0019462700000000, 0.0000000000000000 ] - [ -0.0079287600000000, 0.0018645700000000, 0.0000338300000000 ] - [ 0.0013862400000000, 0.0074566400000000, 0.0000000000000000 ] - [ 0.0015059400000000, 0.0074035100000000, -0.0000899900000000 ] - [ 0.0016735300000000, 0.0073605600000000, 0.0000000000000000 ] - [ 0.0015059400000000, 0.0074035100000000, 0.0000899900000000 ] - [ 0.0071492500000000, -0.0021657200000000, 0.0000000000000000 ] - [ 0.0072712900000000, -0.0020499500000000, -0.0002708600000000 ] - [ 0.0075448900000000, -0.0018863900000000, 0.0000000000000000 ] - [ 0.0072712900000000, -0.0020499500000000, 0.0002708600000000 ] - [ 0.0037477100000000, -0.0014379700000000, 0.0000000000000000 ] - [ 0.0074084000000000, 0.0011635100000000, 0.0002937800000000 ] - [ 0.0073975300000000, 0.0016685900000000, 0.0000000000000000 ] - [ 0.0074084000000000, 0.0011635100000000, -0.0002937800000000 ] - [ -0.0011680600000000, -0.0008652500000000, -0.0006855500000000 ] - [ -0.0011680600000000, -0.0008652500000000, 0.0006855500000000 ] - [ -0.0004882600000000, 0.0004166100000000, 0.0001037800000000 ] - [ -0.0004882600000000, 0.0004166100000000, -0.0001037800000000 ] - [ 0.0001855000000000, -0.0031167000000000, 0.0000000000000000 ] - [ -0.0018902300000000, 0.0078384000000000, 0.0003682800000000 ] - [ -0.0020218000000000, 0.0075778500000000, 0.0000000000000000 ] - [ -0.0018902300000000, 0.0078384000000000, -0.0003682800000000 ] - [ 0.0001250400000000, 0.0056500800000000, 0.0000000000000000 ] - [ 0.0046238700000000, 0.0035621400000000, -0.0014941300000000 ] - [ 0.0056378300000000, 0.0040000100000000, 0.0000000000000000 ] - [ 0.0046238700000000, 0.0035621400000000, 0.0014941300000000 ] - [ 0.0043629200000000, -0.0062495800000000, 0.0000000000000000 ] - [ 0.0042182100000000, -0.0054567200000000, 0.0008208600000000 ] - [ 0.0039891400000000, -0.0056613400000000, 0.0000000000000000 ] - [ 0.0042182100000000, -0.0054567200000000, -0.0008208600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008753500000000, 0.0006657900000000, 0.0000000000000000 ] - [ 0.0009441000000000, 0.0002812600000000, -0.0000943300000000 ] - [ 0.0003564100000000, 0.0002282800000000, 0.0000000000000000 ] - [ 0.0009441000000000, 0.0002812600000000, 0.0000943300000000 ] - [ -0.0020464600000000, -0.0006858900000000, 0.0000000000000000 ] - [ -0.0002049400000000, 0.0000930400000000, 0.0002820200000000 ] - [ -0.0001395500000000, 0.0001586900000000, 0.0000000000000000 ] - [ -0.0002049400000000, 0.0000930400000000, -0.0002820200000000 ] - [ -0.0001361000000000, -0.0010748700000000, 0.0000000000000000 ] - [ -0.0002602600000000, -0.0006027100000000, 0.0002572000000000 ] - [ -0.0001902900000000, -0.0003144200000000, 0.0000000000000000 ] - [ -0.0002602600000000, -0.0006027100000000, -0.0002572000000000 ] - [ -0.0000709800000000, 0.0015929500000000, 0.0000000000000000 ] - [ -0.0002692800000000, 0.0003733900000000, -0.0003218000000000 ] - [ -0.0000118800000000, -0.0000087800000000, 0.0000000000000000 ] - [ -0.0002692800000000, 0.0003733900000000, 0.0003218000000000 ] - [ -0.0054837500000000, 0.0008230100000000, -0.0026624900000000 ] - [ -0.0054837500000000, 0.0008230100000000, 0.0026624900000000 ] - [ -0.0041406800000000, -0.0010988200000000, 0.0002800300000000 ] - [ -0.0041406800000000, -0.0010988200000000, -0.0002800300000000 ] - [ -0.0021623500000000, -0.0042926500000000, -0.0000919100000000 ] - [ -0.0021623500000000, -0.0042926500000000, 0.0000919100000000 ] - [ -0.0015127900000000, -0.0044733700000000, 0.0002439700000000 ] - [ -0.0015127900000000, -0.0044733700000000, -0.0002439700000000 ] - [ 0.0036396400000000, -0.0100612900000000, -0.0063979600000000 ] - [ 0.0036396400000000, -0.0100612900000000, 0.0063979600000000 ] - [ 0.0013266900000000, -0.0052217600000000, 0.0004860200000000 ] - [ 0.0013266900000000, -0.0052217600000000, -0.0004860200000000 ] - [ -0.0066213200000000, -0.0015381900000000, -0.0001787200000000 ] - [ -0.0066213200000000, -0.0015381900000000, 0.0001787200000000 ] - [ -0.0054312700000000, 0.0011001200000000, -0.0004835600000000 ] - [ -0.0054312700000000, 0.0011001200000000, 0.0004835600000000 ] - [ 0.0072456700000000, -0.0005939700000000, -0.0051381100000000 ] - [ 0.0072456700000000, -0.0005939700000000, 0.0051381100000000 ] - [ 0.0041865300000000, 0.0018130400000000, 0.0011675200000000 ] - [ 0.0041865300000000, 0.0018130400000000, -0.0011675200000000 ] - [ 0.0049293900000000, -0.0031422600000000, -0.0001918100000000 ] - [ 0.0049293900000000, -0.0031422600000000, 0.0001918100000000 ] - [ 0.0051359900000000, -0.0019434000000000, -0.0000030500000000 ] - [ 0.0051359900000000, -0.0019434000000000, 0.0000030500000000 ] - [ -0.0054439200000000, 0.0089670400000000, 0.0032553500000000 ] - [ -0.0054439200000000, 0.0089670400000000, -0.0032553500000000 ] - [ -0.0024362800000000, 0.0068834000000000, -0.0020663400000000 ] - [ -0.0024362800000000, 0.0068834000000000, 0.0020663400000000 ] - [ 0.0028900200000000, 0.0035555200000000, -0.0003666000000000 ] - [ 0.0028900200000000, 0.0035555200000000, 0.0003666000000000 ] - [ 0.0015193000000000, 0.0042380000000000, 0.0003911500000000 ] - [ 0.0015193000000000, 0.0042380000000000, -0.0003911500000000 ] - [ 0.0007554700000000, 0.0004923700000000, 0.0000000000000000 ] - [ 0.0006660400000000, -0.0000696500000000, -0.0005962300000000 ] - [ 0.0002706100000000, 0.0000027300000000, 0.0000000000000000 ] - [ 0.0006660400000000, -0.0000696500000000, 0.0005962300000000 ] - [ 0.0473927000000000, 0.0822741200000000, 0.0000000000000000 ] - [ 0.0001230300000000, 0.0016225800000000, -0.0004690900000000 ] - [ 0.0001960500000000, 0.0005740700000000, 0.0000000000000000 ] - [ 0.0001230300000000, 0.0016225800000000, 0.0004690900000000 ] - [ -0.0004889000000000, -0.0004700500000000, 0.0000000000000000 ] - [ -0.0002463000000000, -0.0003381400000000, -0.0000140000000000 ] - [ -0.0000878300000000, -0.0001209200000000, 0.0000000000000000 ] - [ -0.0002463000000000, -0.0003381400000000, 0.0000140000000000 ] - [ -0.0006171900000000, -0.0036995000000000, 0.0000000000000000 ] - [ -0.0001886700000000, -0.0036084400000000, 0.0014316200000000 ] - [ 0.0000654800000000, -0.0006436900000000, 0.0000000000000000 ] - [ -0.0001886700000000, -0.0036084400000000, -0.0014316200000000 ] - [ -0.0060126500000000, 0.0046694200000000, 0.0000000000000000 ] - [ -0.0056536400000000, 0.0044247500000000, 0.0003647400000000 ] - [ -0.0057184000000000, 0.0040964500000000, 0.0000000000000000 ] - [ -0.0056536400000000, 0.0044247500000000, -0.0003647400000000 ] - [ 0.0008918100000000, -0.0007521000000000, 0.0001509300000000 ] - [ 0.0008918100000000, -0.0007521000000000, -0.0001509300000000 ] - [ 0.0003215500000000, 0.0002535200000000, -0.0000465800000000 ] - [ 0.0003215500000000, 0.0002535200000000, 0.0000465800000000 ] - [ -0.0498968700000000, -0.1153298400000000, 0.0000000000000000 ] - [ 0.0034675500000000, -0.0109172400000000, 0.0010367200000000 ] - [ 0.0024410500000000, -0.0087481200000000, 0.0000000000000000 ] - [ 0.0034675500000000, -0.0109172400000000, -0.0010367200000000 ] - [ -0.0016271800000000, -0.0065548200000000, 0.0000000000000000 ] - [ -0.0016052200000000, -0.0068883300000000, -0.0001248100000000 ] - [ -0.0016286700000000, -0.0071389300000000, 0.0000000000000000 ] - [ -0.0016052200000000, -0.0068883300000000, 0.0001248100000000 ] - [ -0.0043548100000000, 0.0100472000000000, 0.0000000000000000 ] - [ -0.0052726100000000, 0.0138021500000000, 0.0078438900000000 ] - [ -0.0039575400000000, 0.0058932200000000, 0.0000000000000000 ] - [ -0.0052726100000000, 0.0138021500000000, -0.0078438900000000 ] - [ -0.0037105900000000, -0.0062227200000000, 0.0000000000000000 ] - [ -0.0040314300000000, -0.0060972100000000, -0.0000813300000000 ] - [ -0.0040282800000000, -0.0058266200000000, 0.0000000000000000 ] - [ -0.0040314300000000, -0.0060972100000000, 0.0000813300000000 ] - [ -0.0050842800000000, 0.0016900800000000, 0.0000000000000000 ] - [ -0.0060053000000000, -0.0017616600000000, -0.0017391000000000 ] - [ -0.0071913600000000, -0.0017580800000000, 0.0000000000000000 ] - [ -0.0060053000000000, -0.0017616600000000, 0.0017391000000000 ] - [ 0.0050459700000000, -0.0033897500000000, 0.0000000000000000 ] - [ 0.0049671200000000, -0.0035277500000000, -0.0002241200000000 ] - [ 0.0054114500000000, -0.0038574800000000, 0.0000000000000000 ] - [ 0.0049671200000000, -0.0035277500000000, 0.0002241200000000 ] - [ -0.0058808400000000, -0.0045636300000000, 0.0000000000000000 ] - [ -0.0061882600000000, -0.0039835200000000, -0.0005149700000000 ] - [ -0.0062440100000000, -0.0040850300000000, 0.0000000000000000 ] - [ -0.0061882600000000, -0.0039835200000000, 0.0005149700000000 ] - [ 0.0032250300000000, 0.0042149600000000, -0.0027380100000000 ] - [ 0.0032250300000000, 0.0042149600000000, 0.0027380100000000 ] - [ 0.0008592900000000, -0.0003237700000000, 0.0002779100000000 ] - [ 0.0008592900000000, -0.0003237700000000, -0.0002779100000000 ] - [ -0.0026028500000000, 0.0030553200000000, -0.0000942300000000 ] - [ -0.0026028500000000, 0.0030553200000000, 0.0000942300000000 ] - [ -0.0004216600000000, -0.0004060600000000, -0.0001879200000000 ] - [ -0.0004216600000000, -0.0004060600000000, 0.0001879200000000 ] - [ 0.0040554500000000, 0.0058290500000000, 0.0000000000000000 ] - [ 0.0039689300000000, 0.0058964600000000, -0.0002847200000000 ] - [ 0.0039853300000000, 0.0057861900000000, 0.0000000000000000 ] - [ 0.0039689300000000, 0.0058964600000000, 0.0002847200000000 ] - [ -0.0073282300000000, 0.0025687800000000, 0.0000000000000000 ] - [ -0.0074009500000000, 0.0022915000000000, -0.0002422100000000 ] - [ -0.0075421800000000, 0.0020409600000000, 0.0000000000000000 ] - [ -0.0074009500000000, 0.0022915000000000, 0.0002422100000000 ] - [ 0.0018181400000000, 0.0075122700000000, 0.0000000000000000 ] - [ 0.0017649900000000, 0.0074504400000000, -0.0001639700000000 ] - [ 0.0017214600000000, 0.0073755500000000, 0.0000000000000000 ] - [ 0.0017649900000000, 0.0074504400000000, 0.0001639700000000 ] - [ 0.0086287000000000, -0.0015109300000000, 0.0000000000000000 ] - [ 0.0082013500000000, -0.0016322400000000, 0.0002515000000000 ] - [ 0.0078262400000000, -0.0019073900000000, 0.0000000000000000 ] - [ 0.0082013500000000, -0.0016322400000000, -0.0002515000000000 ] - [ 0.0050582000000000, -0.0045402600000000, 0.0000000000000000 ] - [ 0.0060001400000000, -0.0001043400000000, 0.0007801600000000 ] - [ 0.0071905900000000, 0.0014165600000000, 0.0000000000000000 ] - [ 0.0060001400000000, -0.0001043400000000, -0.0007801600000000 ] - [ 0.0005228800000000, 0.0025340700000000, 0.0008805900000000 ] - [ 0.0005228800000000, 0.0025340700000000, -0.0008805900000000 ] - [ -0.0002328000000000, 0.0007033900000000, -0.0000853400000000 ] - [ -0.0002328000000000, 0.0007033900000000, 0.0000853400000000 ] - [ 0.0084915400000000, 0.0141957800000000, 0.0000000000000000 ] - [ -0.0021993400000000, 0.0070052100000000, -0.0006820900000000 ] - [ -0.0019377100000000, 0.0072074700000000, 0.0000000000000000 ] - [ -0.0021993400000000, 0.0070052100000000, 0.0006820900000000 ] - [ 0.0036618300000000, 0.0028484200000000, 0.0000000000000000 ] - [ 0.0042501900000000, 0.0033188400000000, -0.0021448400000000 ] - [ 0.0055007800000000, 0.0039876600000000, 0.0000000000000000 ] - [ 0.0042501900000000, 0.0033188400000000, 0.0021448400000000 ] - [ 0.0038955500000000, -0.0033434400000000, 0.0000000000000000 ] - [ 0.0036614200000000, -0.0024182300000000, -0.0020138200000000 ] - [ 0.0039029200000000, -0.0051667600000000, 0.0000000000000000 ] - [ 0.0036614200000000, -0.0024182300000000, 0.0020138200000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005479800000000, -0.0003317500000000, 0.0000000000000000 ] - [ -0.0006139000000000, 0.0000499200000000, 0.0000936800000000 ] - [ -0.0000264100000000, 0.0001028600000000, 0.0000000000000000 ] - [ -0.0006139000000000, 0.0000499200000000, -0.0000936800000000 ] - [ 0.0017168800000000, 0.0010180000000000, 0.0000000000000000 ] - [ -0.0001265400000000, 0.0002391000000000, -0.0002821400000000 ] - [ -0.0001916700000000, 0.0001722300000000, 0.0000000000000000 ] - [ -0.0001265400000000, 0.0002391000000000, 0.0002821400000000 ] - [ -0.0001977600000000, 0.0007450300000000, 0.0000000000000000 ] - [ -0.0000709300000000, 0.0002712100000000, -0.0002582000000000 ] - [ -0.0001403400000000, -0.0000157500000000, 0.0000000000000000 ] - [ -0.0000709300000000, 0.0002712100000000, 0.0002582000000000 ] - [ 0.0004754500000000, -0.0018800500000000, 0.0000000000000000 ] - [ 0.0006032400000000, -0.0007048300000000, 0.0003249000000000 ] - [ 0.0003443800000000, -0.0003228200000000, 0.0000000000000000 ] - [ 0.0006032400000000, -0.0007048300000000, -0.0003249000000000 ] - [ -0.0039899900000000, -0.0038468600000000, 0.0026498700000000 ] - [ -0.0039899900000000, -0.0038468600000000, -0.0026498700000000 ] - [ -0.0053320100000000, -0.0019184400000000, -0.0002820100000000 ] - [ -0.0053320100000000, -0.0019184400000000, 0.0002820100000000 ] - [ -0.0008552900000000, -0.0051775300000000, 0.0000882600000000 ] - [ -0.0008552900000000, -0.0051775300000000, -0.0000882600000000 ] - [ -0.0015054500000000, -0.0049993800000000, -0.0002438200000000 ] - [ -0.0015054500000000, -0.0049993800000000, 0.0002438200000000 ] - [ -0.0006219100000000, 0.0005968500000000, 0.0064094100000000 ] - [ -0.0006219100000000, 0.0005968500000000, -0.0064094100000000 ] - [ 0.0016892700000000, -0.0042500100000000, -0.0004860000000000 ] - [ 0.0016892700000000, -0.0042500100000000, 0.0004860000000000 ] - [ -0.0028486200000000, 0.0045580200000000, 0.0001757200000000 ] - [ -0.0028486200000000, 0.0045580200000000, -0.0001757200000000 ] - [ -0.0040402200000000, 0.0019187300000000, 0.0004828900000000 ] - [ -0.0040402200000000, 0.0019187300000000, -0.0004828900000000 ] - [ 0.0022342400000000, 0.0035776600000000, 0.0051227500000000 ] - [ 0.0022342400000000, 0.0035776600000000, -0.0051227500000000 ] - [ 0.0052917100000000, 0.0012064600000000, -0.0011697900000000 ] - [ 0.0052917100000000, 0.0012064600000000, 0.0011697900000000 ] - [ 0.0045423300000000, 0.0001260300000000, 0.0001921000000000 ] - [ 0.0045423300000000, 0.0001260300000000, -0.0001921000000000 ] - [ 0.0043356600000000, -0.0010720800000000, 0.0000028400000000 ] - [ 0.0043356600000000, -0.0010720800000000, -0.0000028400000000 ] - [ 0.0022636700000000, 0.0007435600000000, -0.0035891700000000 ] - [ 0.0022636700000000, 0.0007435600000000, 0.0035891700000000 ] - [ -0.0005740800000000, 0.0025801700000000, 0.0020761300000000 ] - [ -0.0005740800000000, 0.0025801700000000, -0.0020761300000000 ] - [ 0.0001230600000000, 0.0059168500000000, 0.0003657100000000 ] - [ 0.0001230600000000, 0.0059168500000000, -0.0003657100000000 ] - [ 0.0014968800000000, 0.0052360100000000, -0.0003916300000000 ] - [ 0.0014968800000000, 0.0052360100000000, 0.0003916300000000 ] - [ -0.0007446500000000, -0.0004766400000000, 0.0000000000000000 ] - [ -0.0006721800000000, 0.0000711100000000, 0.0005986900000000 ] - [ -0.0002719500000000, -0.0000023700000000, 0.0000000000000000 ] - [ -0.0006721800000000, 0.0000711100000000, -0.0005986900000000 ] - [ -0.0500165100000000, -0.0848034600000000, 0.0000000000000000 ] - [ -0.0001265400000000, -0.0016217000000000, 0.0004700400000000 ] - [ -0.0001974200000000, -0.0005763000000000, 0.0000000000000000 ] - [ -0.0001265400000000, -0.0016217000000000, -0.0004700400000000 ] - [ 0.0004880500000000, 0.0004719900000000, 0.0000000000000000 ] - [ 0.0002458500000000, 0.0003382800000000, 0.0000148900000000 ] - [ 0.0000881900000000, 0.0001219000000000, 0.0000000000000000 ] - [ 0.0002458500000000, 0.0003382800000000, -0.0000148900000000 ] - [ 0.0005850000000000, 0.0036866300000000, 0.0000000000000000 ] - [ 0.0001881600000000, 0.0036174800000000, -0.0014281600000000 ] - [ -0.0000654800000000, 0.0006465900000000, 0.0000000000000000 ] - [ 0.0001881600000000, 0.0036174800000000, 0.0014281600000000 ] - [ -0.0054453500000000, 0.0033360500000000, 0.0000000000000000 ] - [ -0.0058027700000000, 0.0035825700000000, -0.0003632600000000 ] - [ -0.0057384800000000, 0.0039114200000000, 0.0000000000000000 ] - [ -0.0058027700000000, 0.0035825700000000, 0.0003632600000000 ] - [ -0.0000507900000000, 0.0015929600000000, -0.0001493900000000 ] - [ -0.0000507900000000, 0.0015929600000000, 0.0001493900000000 ] - [ 0.0005200600000000, 0.0005876800000000, 0.0000464600000000 ] - [ 0.0005200600000000, 0.0005876800000000, -0.0000464600000000 ] - [ 0.0567117300000000, 0.1024159700000000, 0.0000000000000000 ] - [ 0.0001937200000000, -0.0040130800000000, -0.0010254600000000 ] - [ 0.0012041900000000, -0.0061697800000000, 0.0000000000000000 ] - [ 0.0001937200000000, -0.0040130800000000, 0.0010254600000000 ] - [ -0.0020152700000000, -0.0083676400000000, 0.0000000000000000 ] - [ -0.0020398000000000, -0.0080329100000000, 0.0001254500000000 ] - [ -0.0020186200000000, -0.0077828300000000, 0.0000000000000000 ] - [ -0.0020398000000000, -0.0080329100000000, -0.0001254500000000 ] - [ -0.0036681700000000, 0.0014881900000000, 0.0000000000000000 ] - [ -0.0027325800000000, -0.0023319900000000, -0.0078749400000000 ] - [ -0.0040496200000000, 0.0055604600000000, 0.0000000000000000 ] - [ -0.0027325800000000, -0.0023319900000000, 0.0078749400000000 ] - [ -0.0042986600000000, -0.0052351500000000, 0.0000000000000000 ] - [ -0.0039758000000000, -0.0053569900000000, 0.0000806500000000 ] - [ -0.0039794200000000, -0.0056292800000000, 0.0000000000000000 ] - [ -0.0039758000000000, -0.0053569900000000, -0.0000806500000000 ] - [ -0.0099401800000000, -0.0055402900000000, 0.0000000000000000 ] - [ -0.0089196500000000, -0.0018811700000000, 0.0017362200000000 ] - [ -0.0077322200000000, -0.0018886100000000, 0.0000000000000000 ] - [ -0.0089196500000000, -0.0018811700000000, -0.0017362200000000 ] - [ 0.0064108700000000, -0.0046156600000000, 0.0000000000000000 ] - [ 0.0064889500000000, -0.0044807700000000, 0.0002246100000000 ] - [ 0.0060459900000000, -0.0041494600000000, 0.0000000000000000 ] - [ 0.0064889500000000, -0.0044807700000000, -0.0002246100000000 ] - [ -0.0055860600000000, -0.0034441500000000, 0.0000000000000000 ] - [ -0.0052594300000000, -0.0040233300000000, 0.0005102200000000 ] - [ -0.0052115200000000, -0.0039230300000000, 0.0000000000000000 ] - [ -0.0052594300000000, -0.0040233300000000, -0.0005102200000000 ] - [ -0.0023706100000000, -0.0050093600000000, 0.0026812300000000 ] - [ -0.0023706100000000, -0.0050093600000000, -0.0026812300000000 ] - [ -0.0000222200000000, -0.0005178400000000, -0.0002778500000000 ] - [ -0.0000222200000000, -0.0005178400000000, 0.0002778500000000 ] - [ 0.0017685900000000, -0.0039138600000000, 0.0000999700000000 ] - [ 0.0017685900000000, -0.0039138600000000, -0.0000999700000000 ] - [ -0.0004172100000000, -0.0004332100000000, 0.0001880700000000 ] - [ -0.0004172100000000, -0.0004332100000000, -0.0001880700000000 ] - [ 0.0039508500000000, 0.0056284100000000, 0.0000000000000000 ] - [ 0.0040387800000000, 0.0055603000000000, 0.0002849500000000 ] - [ 0.0040216800000000, 0.0056719400000000, 0.0000000000000000 ] - [ 0.0040387800000000, 0.0055603000000000, -0.0002849500000000 ] - [ -0.0075937400000000, 0.0010756100000000, 0.0000000000000000 ] - [ -0.0075199800000000, 0.0013547300000000, 0.0002422300000000 ] - [ -0.0073787200000000, 0.0016051100000000, 0.0000000000000000 ] - [ -0.0075199800000000, 0.0013547300000000, -0.0002422300000000 ] - [ 0.0018277800000000, 0.0074090100000000, 0.0000000000000000 ] - [ 0.0018810200000000, 0.0074711200000000, 0.0001629300000000 ] - [ 0.0019240900000000, 0.0075466500000000, 0.0000000000000000 ] - [ 0.0018810200000000, 0.0074711200000000, -0.0001629300000000 ] - [ 0.0062933600000000, -0.0021371100000000, 0.0000000000000000 ] - [ 0.0067230500000000, -0.0020120100000000, -0.0002495300000000 ] - [ 0.0070951300000000, -0.0017389400000000, 0.0000000000000000 ] - [ 0.0067230500000000, -0.0020120100000000, 0.0002495300000000 ] - [ 0.0099127400000000, 0.0082762500000000, 0.0000000000000000 ] - [ 0.0089151300000000, 0.0037465300000000, -0.0007746000000000 ] - [ 0.0077319700000000, 0.0022305400000000, 0.0000000000000000 ] - [ 0.0089151300000000, 0.0037465300000000, 0.0007746000000000 ] - [ -0.0013670600000000, -0.0016967400000000, -0.0008819300000000 ] - [ -0.0013670600000000, -0.0016967400000000, 0.0008819300000000 ] - [ -0.0006059200000000, 0.0001357700000000, 0.0000854300000000 ] - [ -0.0006059200000000, 0.0001357700000000, -0.0000854300000000 ] - [ -0.0123984500000000, 0.0006731800000000, 0.0000000000000000 ] - [ -0.0014470600000000, 0.0079173900000000, 0.0006828400000000 ] - [ -0.0017070300000000, 0.0077145200000000, 0.0000000000000000 ] - [ -0.0014470600000000, 0.0079173900000000, -0.0006828400000000 ] - [ 0.0077625600000000, 0.0051830600000000, 0.0000000000000000 ] - [ 0.0072179700000000, 0.0046945900000000, 0.0021593700000000 ] - [ 0.0059548400000000, 0.0040205400000000, 0.0000000000000000 ] - [ 0.0072179700000000, 0.0046945900000000, -0.0021593700000000 ] - [ 0.0041142300000000, -0.0081107500000000, 0.0000000000000000 ] - [ 0.0043456900000000, -0.0090371900000000, 0.0020124500000000 ] - [ 0.0041047700000000, -0.0062899900000000, 0.0000000000000000 ] - [ 0.0043456900000000, -0.0090371900000000, -0.0020124500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001671900000000, 0.0001678200000000, 0.0009062100000000 ] - [ 0.0012650400000000, 0.0001513800000000, -0.0002229200000000 ] - [ 0.0001668200000000, 0.0001655400000000, -0.0004558800000000 ] - [ -0.0009292300000000, 0.0001798400000000, -0.0002219600000000 ] - [ -0.0001741300000000, 0.0001609100000000, 0.0000210800000000 ] - [ -0.0000940300000000, 0.0001899800000000, 0.0000199800000000 ] - [ -0.0001645800000000, 0.0001642200000000, -0.0001895400000000 ] - [ -0.0002367300000000, 0.0001393200000000, 0.0000174700000000 ] - [ -0.0001626500000000, -0.0001668700000000, 0.0007269900000000 ] - [ -0.0002311100000000, -0.0001081100000000, -0.0002278800000000 ] - [ -0.0001647600000000, -0.0001648900000000, -0.0002547200000000 ] - [ -0.0000972700000000, -0.0002222100000000, -0.0002281700000000 ] - [ 0.0001692700000000, -0.0001584500000000, 0.0018259900000000 ] - [ -0.0004108900000000, -0.0002284600000000, -0.0004182800000000 ] - [ 0.0001643400000000, -0.0001652000000000, -0.0003875900000000 ] - [ 0.0007380900000000, -0.0001023700000000, -0.0004206200000000 ] - [ -0.0052483900000000, -0.0022841700000000, 0.0016198900000000 ] - [ -0.0042402200000000, -0.0007191400000000, 0.0016537400000000 ] - [ -0.0040039200000000, -0.0012265500000000, -0.0017340300000000 ] - [ -0.0054643000000000, -0.0017868300000000, -0.0017405700000000 ] - [ -0.0016396700000000, -0.0045618300000000, 0.0007275300000000 ] - [ -0.0013824800000000, -0.0049075800000000, 0.0007315200000000 ] - [ -0.0013574400000000, -0.0048630300000000, -0.0007307600000000 ] - [ -0.0016603700000000, -0.0046073800000000, -0.0007331700000000 ] - [ 0.0006520900000000, -0.0042025100000000, 0.0023330800000000 ] - [ 0.0023849500000000, -0.0053132600000000, 0.0023978200000000 ] - [ 0.0019097800000000, -0.0049389900000000, -0.0019746300000000 ] - [ 0.0011077300000000, -0.0045311300000000, -0.0019815400000000 ] - [ -0.0032436100000000, 0.0039090900000000, 0.0017681900000000 ] - [ -0.0062294300000000, -0.0008878700000000, 0.0017672500000000 ] - [ -0.0055036200000000, 0.0009514100000000, -0.0015609600000000 ] - [ -0.0039724500000000, 0.0020603900000000, -0.0015642600000000 ] - [ 0.0069868300000000, -0.0028209200000000, 0.0007557000000000 ] - [ 0.0024991800000000, 0.0058374500000000, 0.0008320500000000 ] - [ 0.0045974600000000, 0.0019689200000000, -0.0022707300000000 ] - [ 0.0048722300000000, 0.0010561200000000, -0.0022727000000000 ] - [ 0.0042827200000000, -0.0013149000000000, 0.0011610000000000 ] - [ 0.0051869600000000, -0.0017156400000000, 0.0011629500000000 ] - [ 0.0052427800000000, -0.0015997400000000, -0.0012024600000000 ] - [ 0.0042300800000000, -0.0014208200000000, -0.0012047200000000 ] - [ 0.0032837200000000, 0.0089315900000000, 0.0040337500000000 ] - [ -0.0065989300000000, 0.0009806600000000, 0.0045598900000000 ] - [ -0.0031093600000000, 0.0071404800000000, -0.0066915900000000 ] - [ 0.0000888900000000, 0.0023281900000000, -0.0066775900000000 ] - [ 0.0035403600000000, 0.0043898100000000, 0.0008662700000000 ] - [ -0.0005340300000000, 0.0050805800000000, 0.0008681300000000 ] - [ 0.0012280900000000, 0.0047811300000000, -0.0009163300000000 ] - [ 0.0017867200000000, 0.0046885200000000, -0.0009177100000000 ] - [ 0.0000024100000000, 0.0000027300000000, -0.0004405100000000 ] - [ -0.0007400000000000, 0.0002134900000000, 0.0002872700000000 ] - [ -0.0000015600000000, -0.0000001900000000, 0.0004920800000000 ] - [ 0.0007344700000000, -0.0002122900000000, 0.0002906700000000 ] - [ 0.0001733300000000, 0.0001949000000000, 0.0193930700000000 ] - [ 0.0006185000000000, 0.0008670500000000, 0.0001898300000000 ] - [ 0.0000016100000000, 0.0000027100000000, 0.0001323500000000 ] - [ -0.0006054800000000, -0.0008543400000000, 0.0001869200000000 ] - [ -0.0000009500000000, 0.0000003800000000, -0.0003172700000000 ] - [ -0.0002224800000000, -0.0000226200000000, 0.0000867500000000 ] - [ -0.0000004400000000, -0.0000000800000000, 0.0001050500000000 ] - [ 0.0002204100000000, 0.0000227700000000, 0.0000869200000000 ] - [ 0.0000001400000000, -0.0000062100000000, -0.0009968100000000 ] - [ -0.0004321800000000, -0.0041966300000000, 0.0023343200000000 ] - [ -0.0000003000000000, -0.0000043900000000, 0.0005117300000000 ] - [ 0.0004288600000000, 0.0041755800000000, 0.0023344500000000 ] - [ -0.0057262200000000, 0.0040045700000000, -0.0011818800000000 ] - [ -0.0051938800000000, 0.0041478000000000, 0.0002705400000000 ] - [ -0.0057278600000000, 0.0040043400000000, 0.0006312300000000 ] - [ -0.0062600100000000, 0.0038594200000000, 0.0002723200000000 ] - [ 0.0009860200000000, 0.0005562900000000, -0.0002304100000000 ] - [ -0.0001393300000000, 0.0002755500000000, -0.0002328000000000 ] - [ 0.0000754700000000, 0.0004437800000000, 0.0002492300000000 ] - [ 0.0007660600000000, 0.0003963400000000, 0.0002498700000000 ] - [ 0.0019490000000000, -0.0081401600000000, -0.0373370700000000 ] - [ 0.0016635000000000, -0.0084832800000000, 0.0018135700000000 ] - [ 0.0018225100000000, -0.0074656800000000, 0.0033424400000000 ] - [ 0.0019520800000000, -0.0064210700000000, 0.0017783600000000 ] - [ -0.0018210600000000, -0.0074639800000000, -0.0011629700000000 ] - [ -0.0013893900000000, -0.0073368300000000, 0.0002868000000000 ] - [ -0.0018218600000000, -0.0074609600000000, 0.0005818900000000 ] - [ -0.0022525300000000, -0.0075869800000000, 0.0002874000000000 ] - [ -0.0040049100000000, 0.0057240400000000, -0.0110434500000000 ] - [ -0.0055855700000000, 0.0151771500000000, 0.0139737800000000 ] - [ -0.0040043200000000, 0.0057316700000000, 0.0024640700000000 ] - [ -0.0024352700000000, -0.0036888200000000, 0.0138816200000000 ] - [ -0.0040039000000000, -0.0057272000000000, -0.0004224500000000 ] - [ -0.0038129900000000, -0.0055162700000000, 0.0000296500000000 ] - [ -0.0040032800000000, -0.0057290100000000, 0.0003432400000000 ] - [ -0.0041937600000000, -0.0059395500000000, 0.0000315500000000 ] - [ -0.0074682300000000, -0.0018143100000000, -0.0021435900000000 ] - [ -0.0082417900000000, -0.0021200500000000, 0.0012609700000000 ] - [ -0.0074611300000000, -0.0018226300000000, 0.0009171500000000 ] - [ -0.0066867500000000, -0.0015216400000000, 0.0012681500000000 ] - [ 0.0057253500000000, -0.0040023700000000, -0.0004202500000000 ] - [ 0.0047393400000000, -0.0034668000000000, -0.0000829400000000 ] - [ 0.0057274500000000, -0.0040026000000000, 0.0005091000000000 ] - [ 0.0067134200000000, -0.0045377800000000, -0.0000809000000000 ] - [ -0.0057270000000000, -0.0040058000000000, -0.0005511500000000 ] - [ -0.0051295100000000, -0.0039739000000000, -0.0002098900000000 ] - [ -0.0057260200000000, -0.0040038500000000, 0.0009759600000000 ] - [ -0.0063180500000000, -0.0040332300000000, -0.0002020000000000 ] - [ -0.0033704000000000, -0.0041542300000000, -0.0005230000000000 ] - [ 0.0042230700000000, 0.0032965700000000, -0.0005286500000000 ] - [ 0.0013136000000000, 0.0000940300000000, 0.0006940600000000 ] - [ -0.0004646200000000, -0.0009265400000000, 0.0006939800000000 ] - [ -0.0031290800000000, 0.0039994300000000, -0.0006430900000000 ] - [ 0.0023023400000000, -0.0048812000000000, -0.0006483800000000 ] - [ -0.0002006300000000, -0.0005431300000000, 0.0003069800000000 ] - [ -0.0006358500000000, -0.0002966700000000, 0.0003068300000000 ] - [ 0.0040054100000000, 0.0057286000000000, -0.0007265300000000 ] - [ 0.0040931400000000, 0.0055916800000000, 0.0001672800000000 ] - [ 0.0040032800000000, 0.0057301000000000, 0.0003947900000000 ] - [ 0.0039154100000000, 0.0058666000000000, 0.0001679000000000 ] - [ -0.0074611000000000, 0.0018224100000000, -0.0007763800000000 ] - [ -0.0072196000000000, 0.0017881000000000, 0.0000804000000000 ] - [ -0.0074615700000000, 0.0018223600000000, 0.0006385900000000 ] - [ -0.0077031300000000, 0.0018568300000000, 0.0000822200000000 ] - [ 0.0018228300000000, 0.0074614500000000, -0.0004013600000000 ] - [ 0.0017314400000000, 0.0072980700000000, -0.0000137200000000 ] - [ 0.0018218000000000, 0.0074611600000000, 0.0004374300000000 ] - [ 0.0019130300000000, 0.0076247000000000, -0.0000112100000000 ] - [ 0.0074627000000000, -0.0018220300000000, -0.0011591200000000 ] - [ 0.0077134100000000, -0.0015488000000000, 0.0001623100000000 ] - [ 0.0074625100000000, -0.0018220600000000, 0.0008469000000000 ] - [ 0.0072119900000000, -0.0020943800000000, 0.0001640800000000 ] - [ 0.0074648600000000, 0.0018217800000000, -0.0021433400000000 ] - [ 0.0057222500000000, 0.0002247100000000, 0.0012586600000000 ] - [ 0.0074581500000000, 0.0018199500000000, 0.0009172800000000 ] - [ 0.0091971900000000, 0.0034168300000000, 0.0012702300000000 ] - [ -0.0003250600000000, 0.0001603600000000, -0.0004069100000000 ] - [ -0.0005092500000000, 0.0007004200000000, -0.0004151600000000 ] - [ -0.0006809800000000, 0.0003354700000000, 0.0002431200000000 ] - [ -0.0001558000000000, 0.0005027100000000, 0.0002447700000000 ] - [ -0.0018197600000000, 0.0074839900000000, -0.0101901500000000 ] - [ -0.0021917100000000, 0.0067757300000000, -0.0000480700000000 ] - [ -0.0018231000000000, 0.0074597900000000, 0.0008927600000000 ] - [ -0.0014571200000000, 0.0081406900000000, -0.0000397800000000 ] - [ 0.0057106000000000, 0.0040148800000000, -0.0030441400000000 ] - [ 0.0070792800000000, 0.0044395700000000, 0.0018794900000000 ] - [ 0.0057277800000000, 0.0040037600000000, 0.0007079300000000 ] - [ 0.0043817600000000, 0.0035731400000000, 0.0018727400000000 ] - [ 0.0040029200000000, -0.0057166600000000, -0.0003625700000000 ] - [ 0.0037708300000000, -0.0026241500000000, -0.0006843100000000 ] - [ 0.0040035700000000, -0.0057251000000000, 0.0006524500000000 ] - [ 0.0042339900000000, -0.0088045100000000, -0.0006663800000000 ]