# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e573c1c0-0eec-43d2-aca1-5ff287065471/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 CdI2 / P3m1 (156) / materials id 571578](https://mdr.nims.go.jp/datasets/a03fd420-dfb7-4c72-b572-df9f0c7e83ba) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221984100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110992040000000, 3.656345480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.487783140000005 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225014880000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824998590000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.725009770000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.925012810000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624960380000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.324998090000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524957300000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.424983960000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125015690000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025012180000000 ] mass: 112.411000 - symbol: I # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.200126020000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.449884050000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.349898360000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800107980000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.900128140000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949911710000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.600068890000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.400095680000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100126760000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.049912080000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.300109390000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000122950000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549857040000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.149915290000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249914350000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.700124160000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500068530000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.849896680000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.649859840000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749908460000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236855463287983, 0.136748565026586, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273497131348759, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.014601144235547 ] # c*unit_cell: lattice: - [ 4.221984100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110992040000000, 3.656345480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.487783140000005 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225014880000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824998590000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.725009770000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.925012810000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624960380000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.324998090000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524957300000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.424983960000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125015690000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025012180000000 ] mass: 112.411000 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.200126020000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.449884050000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.349898360000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800107980000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.900128140000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949911710000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.600068890000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.400095680000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100126760000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.049912080000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.300109390000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000122950000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549857040000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.149915290000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249914350000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.700124160000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500068530000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.849896680000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.649859840000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749908460000000 ] mass: 126.904470 reduced_to: 30supercell: lattice: - [ 8.443968200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221984080000000, 7.312690960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.487783140000005 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225014880000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.225014880000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.225014880000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.225014880000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.824998590000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.824998590000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.824998590000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.824998590000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.725009770000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.725009770000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.725009770000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.725009770000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.925012810000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.925012810000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.925012810000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.925012810000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624960380000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.624960380000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624960380000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.624960380000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.324998090000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.324998090000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.324998090000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.324998090000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.524957300000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.524957300000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.524957300000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.524957300000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.424983960000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.424983960000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.424983960000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.424983960000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125015690000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125015690000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125015690000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125015690000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025012180000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.025012180000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.025012180000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.025012180000000 ] mass: 112.411000 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.200126020000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.200126020000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.200126020000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.200126020000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.449884050000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.449884050000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.449884050000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.449884050000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.349898360000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.349898360000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.349898360000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.349898360000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800107980000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.800107980000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.800107980000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.800107980000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.900128140000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.900128140000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.900128140000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.900128140000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.949911710000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.949911710000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.949911710000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.949911710000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.600068890000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.600068890000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.600068890000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.600068890000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.400095680000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.400095680000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.400095680000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.400095680000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100126760000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.100126760000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.100126760000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.100126760000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.049912080000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.049912080000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.049912080000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.049912080000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.300109390000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.300109390000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.300109390000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.300109390000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000122950000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000122950000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000122950000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000122950000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.549857040000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.549857040000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.549857040000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.549857040000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.149915290000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.149915290000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.149915290000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.149915290000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.249914350000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.249914350000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.249914350000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.249914350000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.700124160000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.700124160000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.700124160000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.700124160000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500068530000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500068530000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500068530000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500068530000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.849896680000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.849896680000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.849896680000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.849896680000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.649859840000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.649859840000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.649859840000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.649859840000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.749908460000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.749908460000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.749908460000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.749908460000000 ] mass: 126.904470 reduced_to: 117born_effective_charge:- # 1 (Cd) - [ 3.016974520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016974520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.684036220000000 ]- # 2 (Cd) - [ 3.034565670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034565670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690622350000000 ]- # 3 (Cd) - [ 3.021360800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021360800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682202580000000 ]- # 4 (Cd) - [ 3.021497640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021497640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681613770000000 ]- # 5 (Cd) - [ 3.034526330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034526330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.692144640000000 ]- # 6 (Cd) - [ 3.016975360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016975360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.684115480000000 ]- # 7 (Cd) - [ 3.017163900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017163900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.684159580000000 ]- # 8 (Cd) - [ 3.017217390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017217390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.684197900000000 ]- # 9 (Cd) - [ 3.016702270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016702270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.683998260000000 ]- # 10 (Cd) - [ 3.016832520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016832520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.684328510000000 ]- # 11 (I) - [ -1.514100430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514100430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834571330000000 ]- # 12 (I) - [ -1.502870920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502870920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.849540840000000 ]- # 13 (I) - [ -1.501960420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501960420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.849592000000000 ]- # 14 (I) - [ -1.503304000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.503304000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834137570000000 ]- # 15 (I) - [ -1.531870510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.531870510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.843624120000000 ]- # 16 (I) - [ -1.501888140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501888140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847302650000000 ]- # 17 (I) - [ -1.502563340000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502563350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834368000000000 ]- # 18 (I) - [ -1.514297000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514297000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834300260000000 ]- # 19 (I) - [ -1.513672950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.513672950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834195100000000 ]- # 20 (I) - [ -1.502231400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502231400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.849459100000000 ]- # 21 (I) - [ -1.513898780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.513898780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834399300000000 ]- # 22 (I) - [ -1.514409190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514409190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834786280000000 ]- # 23 (I) - [ -1.502085850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502085850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.849392670000000 ]- # 24 (I) - [ -1.501762610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501762610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.849783940000000 ]- # 25 (I) - [ -1.502782960000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502782970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.849447380000000 ]- # 26 (I) - [ -1.531495390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.531495390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.843692100000000 ]- # 27 (I) - [ -1.513910990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.513910990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834706780000000 ]- # 28 (I) - [ -1.521497940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.521497940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.848430260000000 ]- # 29 (I) - [ -1.521407640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.521407640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.848915470000000 ]- # 30 (I) - [ -1.501805980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501805980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846774150000000 ]dielectric_constant: - [ 6.034561820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.034561820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.840993770000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0336986700000000, 0.0000012400000000, -0.0000943800000000 ] - [ 0.0114388500000000, 0.0000009300000000, -0.0001206800000000 ] - [ 0.0003800300000000, -0.0063845600000000, 0.0039635600000000 ] - [ 0.0003799800000000, 0.0063834800000000, -0.0042036600000000 ] - [ -0.0000016800000000, -0.0000000400000000, -0.0000967400000000 ] - [ -0.0000005500000000, 0.0000000000000000, -0.0000967400000000 ] - [ -0.0000006800000000, -0.0000005300000000, -0.0000966100000000 ] - [ -0.0000006300000000, 0.0000005800000000, -0.0000968600000000 ] - [ -0.0000013600000000, -0.0000001100000000, -0.0001258200000000 ] - [ 0.0000009100000000, -0.0000000700000000, -0.0001258800000000 ] - [ 0.0000015400000000, 0.0000003100000000, -0.0001258400000000 ] - [ 0.0000015900000000, -0.0000004300000000, -0.0001259400000000 ] - [ -0.0000007900000000, -0.0000001100000000, 0.0004545400000000 ] - [ -0.0000002500000000, -0.0000001300000000, 0.0004545500000000 ] - [ 0.0000000100000000, -0.0000005200000000, 0.0004542900000000 ] - [ -0.0000000600000000, 0.0000003600000000, 0.0004547700000000 ] - [ 0.0000002700000000, 0.0000000300000000, 0.0000274300000000 ] - [ -0.0000008500000000, 0.0000000300000000, 0.0000274700000000 ] - [ -0.0000001800000000, 0.0000003500000000, 0.0000274900000000 ] - [ -0.0000002500000000, -0.0000003700000000, 0.0000274600000000 ] - [ -0.0002779500000000, 0.0000000800000000, -0.0001554300000000 ] - [ 0.0002582200000000, -0.0000001300000000, -0.0001552800000000 ] - [ 0.0000258900000000, -0.0001753100000000, -0.0003920500000000 ] - [ 0.0000255500000000, 0.0001753200000000, 0.0000818800000000 ] - [ -0.0000007900000000, -0.0000000700000000, -0.0001963800000000 ] - [ -0.0000002500000000, -0.0000000700000000, -0.0001964100000000 ] - [ -0.0000000700000000, -0.0000005000000000, -0.0001962700000000 ] - [ 0.0000000000000000, 0.0000003900000000, -0.0001964600000000 ] - [ -0.0000080700000000, 0.0000000100000000, -0.0003557400000000 ] - [ 0.0000081400000000, -0.0000000300000000, -0.0003556900000000 ] - [ -0.0000004300000000, -0.0000049300000000, -0.0003530700000000 ] - [ -0.0000004000000000, 0.0000049600000000, -0.0003583700000000 ] - [ -0.0002776600000000, 0.0000004000000000, 0.0000109300000000 ] - [ 0.0002580200000000, -0.0000006500000000, 0.0000102200000000 ] - [ 0.0000265600000000, -0.0001751100000000, -0.0000526500000000 ] - [ 0.0000248000000000, 0.0001751500000000, 0.0000734700000000 ] - [ -0.0000080800000000, 0.0000000300000000, 0.0000251200000000 ] - [ 0.0000081800000000, -0.0000000100000000, 0.0000251400000000 ] - [ -0.0000003200000000, -0.0000049600000000, 0.0000277600000000 ] - [ -0.0000003900000000, 0.0000049400000000, 0.0000225000000000 ] - [ 0.0002303500000000, -0.0000261800000000, -0.0000975400000000 ] - [ -0.0009373000000000, -0.0000032000000000, -0.0001216500000000 ] - [ 0.0059724700000000, -0.0033376000000000, -0.0081940900000000 ] - [ 0.0057223300000000, 0.0031495500000000, 0.0076750500000000 ] - [ -0.0000005900000000, -0.0000012300000000, 0.0000580700000000 ] - [ -0.0000005700000000, 0.0000015100000000, 0.0000637500000000 ] - [ -0.0000027900000000, 0.0000001200000000, 0.0000609600000000 ] - [ 0.0000017900000000, 0.0000001300000000, 0.0000609300000000 ] - [ -0.0000039900000000, 0.0000983100000000, 0.0001405600000000 ] - [ -0.0000041700000000, -0.0000986200000000, 0.0001452400000000 ] - [ 0.0002036100000000, -0.0000000600000000, 0.0001430000000000 ] - [ -0.0001746300000000, -0.0000001700000000, 0.0001426500000000 ] - [ -0.0000019000000000, 0.0000002900000000, -0.0004332800000000 ] - [ 0.0000003700000000, 0.0000002900000000, -0.0004332300000000 ] - [ -0.0000009900000000, -0.0000004800000000, -0.0004333000000000 ] - [ -0.0000010000000000, 0.0000010900000000, -0.0004331800000000 ] - [ -0.0000009600000000, 0.0000001100000000, -0.0002236600000000 ] - [ -0.0000008800000000, 0.0000001100000000, -0.0002236800000000 ] - [ -0.0000020900000000, -0.0000005700000000, -0.0002238800000000 ] - [ -0.0000020700000000, 0.0000008000000000, -0.0002235500000000 ] - [ 0.0000002200000000, -0.0000002300000000, 0.0007220800000000 ] - [ 0.0000002000000000, 0.0000000000000000, 0.0007211300000000 ] - [ 0.0000008400000000, -0.0000001500000000, 0.0007216200000000 ] - [ 0.0000004300000000, -0.0000001200000000, 0.0007216400000000 ] - [ -0.0000008400000000, -0.0000000500000000, -0.0002724600000000 ] - [ -0.0000004300000000, -0.0000000800000000, -0.0002724900000000 ] - [ 0.0000000700000000, -0.0000005700000000, -0.0002722800000000 ] - [ 0.0000000300000000, 0.0000004600000000, -0.0002726800000000 ] - [ -0.0000012500000000, -0.0000001200000000, -0.0003875500000000 ] - [ -0.0000001800000000, -0.0000001100000000, -0.0003875900000000 ] - [ 0.0000005000000000, -0.0000011100000000, -0.0003958900000000 ] - [ 0.0000004900000000, 0.0000008700000000, -0.0003792700000000 ] - [ 0.0000080800000000, 0.0000000700000000, 0.0000038500000000 ] - [ 0.0000045100000000, 0.0000003600000000, 0.0000032100000000 ] - [ -0.0000223900000000, -0.0000152500000000, -0.0001551200000000 ] - [ -0.0000218400000000, 0.0000155200000000, 0.0001624700000000 ] - [ -0.0000001000000000, 0.0000004100000000, 0.0004167800000000 ] - [ -0.0000000900000000, -0.0000001400000000, 0.0004076400000000 ] - [ -0.0000023200000000, 0.0000001400000000, 0.0004122300000000 ] - [ -0.0000005500000000, 0.0000001400000000, 0.0004122000000000 ] - [ -0.0000303900000000, 0.0000003000000000, -0.0003154100000000 ] - [ -0.0000831000000000, 0.0000001300000000, -0.0003151900000000 ] - [ 0.0000182500000000, 0.0000582800000000, -0.0000620800000000 ] - [ 0.0000179800000000, -0.0000585900000000, -0.0005688600000000 ] - [ 0.0000013800000000, -0.0000001000000000, -0.0001663100000000 ] - [ -0.0000012200000000, -0.0000001100000000, -0.0001663400000000 ] - [ -0.0000000700000000, 0.0000007500000000, -0.0001624200000000 ] - [ -0.0000000700000000, -0.0000009200000000, -0.0001701500000000 ] - [ -0.0000003800000000, -0.0000002100000000, 0.0002042600000000 ] - [ -0.0000003800000000, -0.0000000500000000, 0.0002047800000000 ] - [ 0.0000004400000000, -0.0000001200000000, 0.0002045400000000 ] - [ -0.0000002400000000, -0.0000001200000000, 0.0002045700000000 ] - [ 0.0000044300000000, 0.0000305200000000, 0.0005131500000000 ] - [ 0.0000045100000000, -0.0000310400000000, 0.0004415300000000 ] - [ -0.0001458100000000, -0.0000001200000000, 0.0004763300000000 ] - [ -0.0000488300000000, 0.0000000100000000, 0.0004781800000000 ] - [ 0.0058620800000000, 0.0032833400000000, 0.0083591300000000 ] - [ 0.0056127200000000, -0.0030956500000000, -0.0074505700000000 ] - [ -0.0009374700000000, 0.0000033200000000, 0.0003170900000000 ] - [ 0.0002140400000000, 0.0000260500000000, 0.0002930400000000 ] - [ -0.0000000700000000, -0.0000002400000000, -0.0006256200000000 ] - [ 0.0000001300000000, -0.0000002500000000, -0.0006256100000000 ] - [ -0.0000001000000000, -0.0000002400000000, -0.0006251800000000 ] - [ -0.0000001100000000, -0.0000002800000000, -0.0006261000000000 ] - [ -0.0000014600000000, 0.0000001500000000, -0.0002447600000000 ] - [ -0.0000002400000000, 0.0000001500000000, -0.0002447100000000 ] - [ -0.0000005500000000, -0.0000000200000000, -0.0002445600000000 ] - [ -0.0000005800000000, 0.0000003300000000, -0.0002448700000000 ] - [ -0.0000000500000000, 0.0000003900000000, 0.0003507600000000 ] - [ -0.0000001000000000, -0.0000006400000000, 0.0003512900000000 ] - [ -0.0000006000000000, -0.0000001100000000, 0.0003510200000000 ] - [ -0.0000009700000000, -0.0000001500000000, 0.0003509700000000 ] - [ -0.0000006700000000, -0.0000003100000000, 0.0003485600000000 ] - [ -0.0000007200000000, 0.0000005900000000, 0.0003488100000000 ] - [ -0.0000003800000000, 0.0000001400000000, 0.0003486600000000 ] - [ 0.0000000700000000, 0.0000001300000000, 0.0003486900000000 ] - [ -0.0000005900000000, 0.0000001200000000, 0.0002767500000000 ] - [ -0.0000005900000000, 0.0000001700000000, 0.0002776800000000 ] - [ -0.0000003400000000, 0.0000001200000000, 0.0002773300000000 ] - [ -0.0000005200000000, 0.0000001100000000, 0.0002772600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0328690900000000 ] - [ 0.0000000000000000, -0.0047156300000000, -0.0093947100000000 ] - [ 0.0040838500000000, 0.0023578100000000, -0.0093947100000000 ] - [ -0.0040838500000000, 0.0023578100000000, -0.0093947100000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0001537000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001535700000000 ] - [ 0.0000001300000000, -0.0000000800000000, 0.0001537000000000 ] - [ -0.0000001300000000, -0.0000000800000000, 0.0001537000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001220100000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0001247700000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0001247700000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0001247700000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0007051700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007051500000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0007051700000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0007051700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002794600000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002787100000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002787100000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002787100000000 ] - [ 0.0000000000000000, 0.0000740600000000, 0.0001399900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000002900000000 ] - [ 0.0000641300000000, -0.0000370300000000, 0.0001399900000000 ] - [ -0.0000641300000000, -0.0000370300000000, 0.0001399900000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0000523300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000523100000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0000523300000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0000523300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001034000000000 ] - [ 0.0000000000000000, -0.0000029900000000, -0.0001054500000000 ] - [ 0.0000025900000000, 0.0000014900000000, -0.0001054500000000 ] - [ -0.0000025900000000, 0.0000014900000000, -0.0001054500000000 ] - [ 0.0000000000000000, 0.0002743500000000, 0.0003064200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001662200000000 ] - [ 0.0002376000000000, -0.0001371800000000, 0.0003064200000000 ] - [ -0.0002376000000000, -0.0001371800000000, 0.0003064200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002767000000000 ] - [ 0.0000000000000000, -0.0000029700000000, 0.0002743800000000 ] - [ 0.0000025700000000, 0.0000014800000000, 0.0002743800000000 ] - [ -0.0000025700000000, 0.0000014800000000, 0.0002743800000000 ] - [ 0.0000000000000000, -0.0070032100000000, 0.0088670400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028358200000000 ] - [ -0.0060649600000000, 0.0035016100000000, 0.0088670400000000 ] - [ 0.0060649600000000, 0.0035016100000000, 0.0088670400000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0000680800000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0000680800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000658800000000 ] - [ 0.0000000000000000, -0.0000002500000000, -0.0000680800000000 ] - [ -0.0000704500000000, -0.0000406800000000, 0.0000239700000000 ] - [ 0.0000704500000000, -0.0000406800000000, 0.0000239700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000254200000000 ] - [ 0.0000000000000000, 0.0000813500000000, 0.0000239700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005575300000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0005567900000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0005567900000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0005567900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003481500000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0003496300000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0003496300000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0003496300000000 ] - [ 0.0000004000000000, 0.0000002300000000, 0.0005933900000000 ] - [ -0.0000004000000000, 0.0000002300000000, 0.0005933900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005936700000000 ] - [ 0.0000000000000000, -0.0000004600000000, 0.0005933900000000 ] - [ 0.0000000000000000, 0.0000003300000000, -0.0003958100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003962300000000 ] - [ 0.0000002900000000, -0.0000001700000000, -0.0003958100000000 ] - [ -0.0000002900000000, -0.0000001700000000, -0.0003958100000000 ] - [ 0.0000000000000000, 0.0000013200000000, -0.0005090000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005145800000000 ] - [ 0.0000011500000000, -0.0000006600000000, -0.0005090000000000 ] - [ -0.0000011500000000, -0.0000006600000000, -0.0005090000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000017400000000 ] - [ 0.0000000000000000, 0.0000574000000000, -0.0001663700000000 ] - [ -0.0000497100000000, -0.0000287000000000, -0.0001663700000000 ] - [ 0.0000497100000000, -0.0000287000000000, -0.0001663700000000 ] - [ -0.0000010700000000, -0.0000006200000000, 0.0002847900000000 ] - [ 0.0000010700000000, -0.0000006200000000, 0.0002847900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002848700000000 ] - [ 0.0000000000000000, 0.0000012400000000, 0.0002847900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004485600000000 ] - [ 0.0000000000000000, 0.0000120700000000, -0.0003269100000000 ] - [ -0.0000104500000000, -0.0000060300000000, -0.0003269100000000 ] - [ 0.0000104500000000, -0.0000060300000000, -0.0003269100000000 ] - [ 0.0000000000000000, 0.0000006000000000, -0.0002902000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002866700000000 ] - [ 0.0000005200000000, -0.0000003000000000, -0.0002902000000000 ] - [ -0.0000005200000000, -0.0000003000000000, -0.0002902000000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0000756800000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0000756800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000765600000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0000756800000000 ] - [ -0.0000135700000000, -0.0000078400000000, 0.0004960900000000 ] - [ 0.0000135700000000, -0.0000078400000000, 0.0004960900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001538100000000 ] - [ 0.0000000000000000, 0.0000156700000000, 0.0004960900000000 ] - [ 0.0061467300000000, 0.0035488100000000, 0.0093709000000000 ] - [ -0.0061467300000000, 0.0035488100000000, 0.0093709000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032607100000000 ] - [ 0.0000000000000000, -0.0070976300000000, 0.0093709000000000 ] - [ 0.0000000000000000, 0.0000005000000000, -0.0007499700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007493300000000 ] - [ 0.0000004400000000, -0.0000002500000000, -0.0007499700000000 ] - [ -0.0000004400000000, -0.0000002500000000, -0.0007499700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003683400000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0003673000000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0003673000000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0003673000000000 ] - [ -0.0000002500000000, -0.0000001400000000, 0.0002230100000000 ] - [ 0.0000002500000000, -0.0000001400000000, 0.0002230100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002226700000000 ] - [ 0.0000000000000000, 0.0000002900000000, 0.0002230100000000 ] - [ -0.0000001300000000, -0.0000000800000000, 0.0002204100000000 ] - [ 0.0000001300000000, -0.0000000800000000, 0.0002204100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002209400000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0002204100000000 ] - [ -0.0000004400000000, -0.0000002500000000, 0.0001486100000000 ] - [ 0.0000004400000000, -0.0000002500000000, 0.0001486100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001492700000000 ] - [ 0.0000000000000000, 0.0000005100000000, 0.0001486100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0327345200000000 ] - [ 0.0000000000000000, 0.0047155600000000, 0.0091521300000000 ] - [ -0.0040837900000000, -0.0023577800000000, 0.0091521300000000 ] - [ 0.0040837900000000, -0.0023577800000000, 0.0091521300000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0003478400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003477400000000 ] - [ -0.0000001600000000, 0.0000001000000000, -0.0003478400000000 ] - [ 0.0000001600000000, 0.0000001000000000, -0.0003478400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003732700000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0003763900000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0003763900000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0003763900000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0002048200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002048800000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0002048200000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0002048200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002253800000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0002232400000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0002232400000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0002232400000000 ] - [ 0.0000000000000000, -0.0000715200000000, -0.0004509400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003124200000000 ] - [ -0.0000619400000000, 0.0000357600000000, -0.0004509400000000 ] - [ 0.0000619400000000, 0.0000357600000000, -0.0004509400000000 ] - [ 0.0000000000000000, -0.0000002700000000, -0.0004465100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004465500000000 ] - [ -0.0000002300000000, 0.0000001300000000, -0.0004465100000000 ] - [ 0.0000002300000000, 0.0000001300000000, -0.0004465100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006077500000000 ] - [ 0.0000000000000000, 0.0000030000000000, -0.0006063800000000 ] - [ -0.0000026000000000, -0.0000015000000000, -0.0006063800000000 ] - [ 0.0000026000000000, -0.0000015000000000, -0.0006063800000000 ] - [ 0.0000000000000000, -0.0002723000000000, -0.0002849300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001468900000000 ] - [ -0.0002358200000000, 0.0001361500000000, -0.0002849300000000 ] - [ 0.0002358200000000, 0.0001361500000000, -0.0002849300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002282200000000 ] - [ 0.0000000000000000, 0.0000029500000000, -0.0002255000000000 ] - [ -0.0000025600000000, -0.0000014800000000, -0.0002255000000000 ] - [ 0.0000025600000000, -0.0000014800000000, -0.0002255000000000 ] - [ 0.0000000000000000, 0.0072324400000000, -0.0091969400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030733300000000 ] - [ 0.0062634800000000, -0.0036162200000000, -0.0091969400000000 ] - [ -0.0062634800000000, -0.0036162200000000, -0.0091969400000000 ] - [ -0.0000001800000000, -0.0000001100000000, 0.0001872300000000 ] - [ 0.0000001800000000, -0.0000001100000000, 0.0001872300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001850900000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0001872300000000 ] - [ 0.0000699200000000, 0.0000403700000000, 0.0002588800000000 ] - [ -0.0000699200000000, 0.0000403700000000, 0.0002588800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003094800000000 ] - [ 0.0000000000000000, -0.0000807400000000, 0.0002588800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003081200000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0003087300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0003087300000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0003087300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000983500000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0000970000000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0000970000000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0000970000000000 ] - [ -0.0000003800000000, -0.0000002200000000, 0.0008474500000000 ] - [ 0.0000003800000000, -0.0000002200000000, 0.0008474500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008471300000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0008474500000000 ] - [ 0.0000000000000000, -0.0000003600000000, -0.0001480800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001476800000000 ] - [ -0.0000003100000000, 0.0000001800000000, -0.0001480800000000 ] - [ 0.0000003100000000, 0.0000001800000000, -0.0001480800000000 ] - [ 0.0000000000000000, -0.0000012900000000, -0.0002645500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002590600000000 ] - [ -0.0000011200000000, 0.0000006400000000, -0.0002645500000000 ] - [ 0.0000011200000000, 0.0000006400000000, -0.0002645500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000072400000000 ] - [ 0.0000000000000000, -0.0000565300000000, 0.0001741800000000 ] - [ 0.0000489500000000, 0.0000282600000000, 0.0001741800000000 ] - [ -0.0000489500000000, 0.0000282600000000, 0.0001741800000000 ] - [ 0.0000010600000000, 0.0000006100000000, 0.0005381300000000 ] - [ -0.0000010600000000, 0.0000006100000000, 0.0005381300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005381300000000 ] - [ 0.0000000000000000, -0.0000012200000000, 0.0005381300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001811000000000 ] - [ 0.0000000000000000, -0.0000126100000000, -0.0003005900000000 ] - [ 0.0000109200000000, 0.0000063100000000, -0.0003005900000000 ] - [ -0.0000109200000000, 0.0000063100000000, -0.0003005900000000 ] - [ 0.0000000000000000, -0.0000005700000000, -0.0000415900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000450500000000 ] - [ -0.0000005000000000, 0.0000002900000000, -0.0000415900000000 ] - [ 0.0000005000000000, 0.0000002900000000, -0.0000415900000000 ] - [ 0.0000002400000000, 0.0000001400000000, 0.0003308800000000 ] - [ -0.0000002400000000, 0.0000001400000000, 0.0003308800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003299500000000 ] - [ 0.0000000000000000, -0.0000002800000000, 0.0003308800000000 ] - [ 0.0000132900000000, 0.0000076700000000, 0.0004571700000000 ] - [ -0.0000132900000000, 0.0000076700000000, 0.0004571700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007945400000000 ] - [ 0.0000000000000000, -0.0000153500000000, 0.0004571700000000 ] - [ -0.0059491700000000, -0.0034347500000000, -0.0086508500000000 ] - [ 0.0059491700000000, -0.0034347500000000, -0.0086508500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026326800000000 ] - [ 0.0000000000000000, 0.0068695100000000, -0.0086508500000000 ] - [ 0.0000000000000000, -0.0000005000000000, -0.0005000600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005007600000000 ] - [ -0.0000004300000000, 0.0000002500000000, -0.0005000600000000 ] - [ 0.0000004300000000, 0.0000002500000000, -0.0005000600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001191900000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0001202500000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0001202500000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0001202500000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0004774900000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0004774900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004778300000000 ] - [ 0.0000000000000000, -0.0000003000000000, 0.0004774900000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0004746400000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0004746400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004740800000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0004746400000000 ] - [ 0.0000004400000000, 0.0000002600000000, 0.0004033200000000 ] - [ -0.0000004400000000, 0.0000002600000000, 0.0004033200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004027100000000 ] - [ 0.0000000000000000, -0.0000005100000000, 0.0004033200000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000017700000000, 0.0000000200000000, -0.0001200300000000 ] - [ -0.0000005200000000, 0.0000000100000000, -0.0001200300000000 ] - [ -0.0000007700000000, -0.0000006200000000, -0.0001199000000000 ] - [ -0.0000007000000000, 0.0000005400000000, -0.0001201500000000 ] - [ -0.0337451800000000, -0.0000004500000000, -0.0000854700000000 ] - [ 0.0114420700000000, 0.0000009500000000, -0.0000971300000000 ] - [ 0.0003817400000000, -0.0063854100000000, -0.0041785700000000 ] - [ 0.0003815800000000, 0.0063844400000000, 0.0039853900000000 ] - [ -0.0002777400000000, -0.0000005500000000, -0.0001253900000000 ] - [ 0.0002580700000000, 0.0000005000000000, -0.0001260900000000 ] - [ 0.0000247300000000, -0.0001753000000000, -0.0000627100000000 ] - [ 0.0000265100000000, 0.0001749900000000, -0.0001891100000000 ] - [ -0.0000856400000000, 0.0000003000000000, 0.0004550100000000 ] - [ 0.0000842100000000, -0.0000006000000000, 0.0004543400000000 ] - [ 0.0000479400000000, -0.0000214400000000, 0.0002867800000000 ] - [ 0.0000463700000000, 0.0000213400000000, 0.0006230800000000 ] - [ -0.0000046000000000, 0.0000000600000000, 0.0000276500000000 ] - [ 0.0000025900000000, 0.0000000300000000, 0.0000276600000000 ] - [ -0.0000003200000000, -0.0000024800000000, 0.0000321000000000 ] - [ -0.0000004500000000, 0.0000024400000000, 0.0000232000000000 ] - [ -0.0000015100000000, -0.0000000200000000, -0.0001551300000000 ] - [ 0.0000011400000000, -0.0000000400000000, -0.0001552200000000 ] - [ 0.0000017100000000, 0.0000002400000000, -0.0001552400000000 ] - [ 0.0000016900000000, -0.0000003800000000, -0.0001551100000000 ] - [ 0.0000014200000000, -0.0000000700000000, -0.0001963700000000 ] - [ -0.0000003000000000, -0.0000000700000000, -0.0001963800000000 ] - [ -0.0000003900000000, -0.0000001200000000, -0.0001962100000000 ] - [ -0.0000003500000000, 0.0000000000000000, -0.0001964600000000 ] - [ -0.0000017000000000, -0.0000000300000000, -0.0003555700000000 ] - [ -0.0000006100000000, -0.0000000500000000, -0.0003555300000000 ] - [ -0.0000007300000000, -0.0000005300000000, -0.0003556600000000 ] - [ -0.0000006800000000, 0.0000005900000000, -0.0003553900000000 ] - [ 0.0000016900000000, -0.0000000600000000, 0.0000107100000000 ] - [ 0.0000000400000000, -0.0000000800000000, 0.0000107100000000 ] - [ -0.0000003300000000, -0.0000003100000000, 0.0000106400000000 ] - [ -0.0000003600000000, 0.0000001600000000, 0.0000107900000000 ] - [ -0.0000046200000000, 0.0000000400000000, 0.0000251500000000 ] - [ 0.0000025700000000, 0.0000000000000000, 0.0000251900000000 ] - [ -0.0000003000000000, -0.0000024600000000, 0.0000253400000000 ] - [ -0.0000004300000000, 0.0000024200000000, 0.0000249800000000 ] - [ 0.0000001500000000, -0.0000001100000000, -0.0001210700000000 ] - [ 0.0000001300000000, -0.0000001000000000, -0.0001210600000000 ] - [ 0.0000013400000000, 0.0000005900000000, -0.0001210900000000 ] - [ 0.0000013600000000, -0.0000008000000000, -0.0001210500000000 ] - [ -0.0000004800000000, -0.0000003900000000, 0.0000609600000000 ] - [ -0.0000004800000000, 0.0000006700000000, 0.0000613800000000 ] - [ -0.0000013900000000, 0.0000001300000000, 0.0000612000000000 ] - [ -0.0000009700000000, 0.0000001300000000, 0.0000611700000000 ] - [ -0.0000000800000000, -0.0000000900000000, 0.0001428000000000 ] - [ -0.0000000700000000, -0.0000001500000000, 0.0001435300000000 ] - [ -0.0000000300000000, -0.0000001200000000, 0.0001431200000000 ] - [ 0.0000001500000000, -0.0000001300000000, 0.0001431200000000 ] - [ 0.0002302200000000, 0.0000263500000000, -0.0004099100000000 ] - [ -0.0009386900000000, 0.0000033700000000, -0.0004339200000000 ] - [ 0.0057217200000000, -0.0031491200000000, 0.0073512900000000 ] - [ 0.0059715400000000, 0.0033373200000000, -0.0084945500000000 ] - [ -0.0000253800000000, 0.0000002800000000, -0.0002249300000000 ] - [ -0.0002379300000000, 0.0000002700000000, -0.0002231700000000 ] - [ -0.0000051200000000, -0.0000117400000000, -0.0001784400000000 ] - [ -0.0000052000000000, 0.0000115900000000, -0.0002699800000000 ] - [ -0.0000124100000000, 0.0000897800000000, 0.0007833100000000 ] - [ -0.0000117700000000, -0.0000900300000000, 0.0006606000000000 ] - [ 0.0001436200000000, -0.0000003500000000, 0.0007220400000000 ] - [ -0.0001128100000000, 0.0000000600000000, 0.0007217800000000 ] - [ 0.0000041200000000, -0.0000000600000000, -0.0002725500000000 ] - [ -0.0000035100000000, -0.0000000700000000, -0.0002725800000000 ] - [ 0.0000003100000000, 0.0000021600000000, -0.0002728900000000 ] - [ 0.0000002700000000, -0.0000022600000000, -0.0002722400000000 ] - [ -0.0000013800000000, -0.0000001000000000, -0.0003876500000000 ] - [ 0.0000008900000000, -0.0000001000000000, -0.0003876800000000 ] - [ -0.0000004500000000, -0.0000009100000000, -0.0003876400000000 ] - [ -0.0000004700000000, 0.0000006700000000, -0.0003876900000000 ] - [ 0.0000000600000000, 0.0000001600000000, 0.0000036100000000 ] - [ 0.0000004400000000, 0.0000001700000000, 0.0000034900000000 ] - [ -0.0000001800000000, 0.0000003000000000, 0.0000040400000000 ] - [ -0.0000001700000000, 0.0000000300000000, 0.0000031100000000 ] - [ -0.0000005600000000, 0.0000005600000000, 0.0004101200000000 ] - [ -0.0000005700000000, -0.0000002800000000, 0.0004149200000000 ] - [ 0.0000001500000000, 0.0000001500000000, 0.0004125300000000 ] - [ -0.0000010000000000, 0.0000001400000000, 0.0004125100000000 ] - [ -0.0000004100000000, 0.0000001700000000, -0.0003150100000000 ] - [ -0.0000002800000000, 0.0000001700000000, -0.0003150500000000 ] - [ -0.0000005000000000, 0.0000002100000000, -0.0003154300000000 ] - [ -0.0000004900000000, 0.0000001300000000, -0.0003146000000000 ] - [ -0.0000033900000000, -0.0000001000000000, -0.0001662300000000 ] - [ 0.0000013700000000, -0.0000001000000000, -0.0001663200000000 ] - [ -0.0000004200000000, -0.0000011300000000, -0.0001708900000000 ] - [ -0.0000004300000000, 0.0000009500000000, -0.0001616100000000 ] - [ 0.0000002700000000, -0.0000000500000000, 0.0002050400000000 ] - [ 0.0000002500000000, -0.0000002100000000, 0.0002047100000000 ] - [ 0.0000003900000000, -0.0000001200000000, 0.0002048700000000 ] - [ 0.0000009800000000, -0.0000001200000000, 0.0002049200000000 ] - [ -0.0000003400000000, 0.0000000600000000, 0.0004770500000000 ] - [ -0.0000003300000000, -0.0000003400000000, 0.0004775000000000 ] - [ -0.0000000200000000, -0.0000001300000000, 0.0004772900000000 ] - [ 0.0000002900000000, -0.0000001100000000, 0.0004772800000000 ] - [ -0.0000006500000000, 0.0000005400000000, 0.0003163700000000 ] - [ -0.0000006500000000, -0.0000003200000000, 0.0003166800000000 ] - [ 0.0000000800000000, 0.0000001500000000, 0.0003165100000000 ] - [ -0.0000002800000000, 0.0000001600000000, 0.0003165600000000 ] - [ 0.0000082200000000, -0.0000001300000000, -0.0006255900000000 ] - [ 0.0000054800000000, -0.0000004300000000, -0.0006260400000000 ] - [ -0.0000211600000000, -0.0000157700000000, -0.0004667600000000 ] - [ -0.0000217100000000, 0.0000153200000000, -0.0007847100000000 ] - [ -0.0000006100000000, 0.0000001600000000, -0.0002447800000000 ] - [ 0.0000000400000000, 0.0000001500000000, -0.0002447600000000 ] - [ -0.0000007600000000, 0.0000002500000000, -0.0002450100000000 ] - [ -0.0000007800000000, 0.0000000800000000, -0.0002444900000000 ] - [ 0.0059480300000000, -0.0033240200000000, 0.0083960300000000 ] - [ 0.0056988000000000, 0.0031367700000000, -0.0074172300000000 ] - [ 0.0002291900000000, -0.0000260800000000, 0.0003280200000000 ] - [ -0.0009395200000000, -0.0000032400000000, 0.0003520000000000 ] - [ -0.0000002200000000, -0.0000008400000000, 0.0003534900000000 ] - [ -0.0000002400000000, 0.0000011100000000, 0.0003443000000000 ] - [ -0.0000019200000000, 0.0000001300000000, 0.0003488700000000 ] - [ -0.0000014100000000, 0.0000001300000000, 0.0003489200000000 ] - [ 0.0000039400000000, -0.0000302300000000, 0.0003139100000000 ] - [ 0.0000040300000000, 0.0000307300000000, 0.0002419400000000 ] - [ -0.0000488100000000, -0.0000000100000000, 0.0002788600000000 ] - [ -0.0001474600000000, 0.0000001100000000, 0.0002769700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000001500000000, 0.0001314600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001313600000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0001314600000000 ] - [ -0.0000001300000000, -0.0000000700000000, 0.0001314600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0329534600000000 ] - [ 0.0000000000000000, 0.0047137700000000, -0.0093757600000000 ] - [ -0.0040822500000000, -0.0023568900000000, -0.0093757600000000 ] - [ 0.0040822500000000, -0.0023568900000000, -0.0093757600000000 ] - [ 0.0000000000000000, -0.0002753500000000, 0.0001722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000312300000000 ] - [ -0.0002384600000000, 0.0001376800000000, 0.0001722200000000 ] - [ 0.0002384600000000, 0.0001376800000000, 0.0001722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005656500000000 ] - [ 0.0000000000000000, 0.0001941000000000, 0.0007737200000000 ] - [ -0.0001680900000000, -0.0000970500000000, 0.0007737200000000 ] - [ 0.0001680900000000, -0.0000970500000000, 0.0007737200000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0002818600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002772100000000 ] - [ -0.0000001800000000, 0.0000001000000000, 0.0002818600000000 ] - [ 0.0000001800000000, 0.0000001000000000, 0.0002818600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000988400000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0000972700000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0000972700000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0000972700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000543200000000 ] - [ 0.0000000000000000, -0.0000001800000000, 0.0000561700000000 ] - [ 0.0000001600000000, 0.0000000900000000, 0.0000561700000000 ] - [ -0.0000001600000000, 0.0000000900000000, 0.0000561700000000 ] - [ 0.0000000000000000, -0.0000002000000000, -0.0001040100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001041800000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0001040100000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0001040100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002610400000000 ] - [ 0.0000000000000000, 0.0000001100000000, 0.0002632800000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0002632800000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0002632800000000 ] - [ 0.0000000000000000, -0.0000051900000000, 0.0002783000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002736400000000 ] - [ -0.0000044900000000, 0.0000025900000000, 0.0002783000000000 ] - [ 0.0000044900000000, 0.0000025900000000, 0.0002783000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002453500000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0002444000000000 ] - [ -0.0000000600000000, -0.0000000300000000, -0.0002444000000000 ] - [ 0.0000000600000000, -0.0000000300000000, -0.0002444000000000 ] - [ -0.0000002700000000, 0.0000001500000000, -0.0000659100000000 ] - [ 0.0000002700000000, 0.0000001500000000, -0.0000659100000000 ] - [ 0.0000000000000000, -0.0000003100000000, -0.0000659100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000663100000000 ] - [ -0.0000004600000000, 0.0000002700000000, 0.0000162100000000 ] - [ 0.0000004600000000, 0.0000002700000000, 0.0000162100000000 ] - [ 0.0000000000000000, -0.0000005300000000, 0.0000162100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000168100000000 ] - [ 0.0000000000000000, 0.0069894700000000, 0.0085507000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025412600000000 ] - [ 0.0060530600000000, -0.0034947400000000, 0.0085507000000000 ] - [ -0.0060530600000000, -0.0034947400000000, 0.0085507000000000 ] - [ 0.0000000000000000, -0.0000022100000000, -0.0002072300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005391300000000 ] - [ -0.0000019200000000, 0.0000011100000000, -0.0002072300000000 ] - [ 0.0000019200000000, 0.0000011100000000, -0.0002072300000000 ] - [ 0.0000939800000000, -0.0000542600000000, 0.0005868200000000 ] - [ -0.0000939800000000, -0.0000542600000000, 0.0005868200000000 ] - [ 0.0000000000000000, 0.0001085200000000, 0.0005868200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006104500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003975200000000 ] - [ 0.0000000000000000, -0.0000018400000000, -0.0003961100000000 ] - [ 0.0000015900000000, 0.0000009200000000, -0.0003961100000000 ] - [ -0.0000015900000000, 0.0000009200000000, -0.0003961100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005121400000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0005113700000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0005113700000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0005113700000000 ] - [ 0.0000000000000000, 0.0000005100000000, -0.0001201900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001199800000000 ] - [ 0.0000004500000000, -0.0000002600000000, -0.0001201900000000 ] - [ -0.0000004500000000, -0.0000002600000000, -0.0001201900000000 ] - [ -0.0000013300000000, 0.0000007700000000, 0.0002856600000000 ] - [ 0.0000013300000000, 0.0000007700000000, 0.0002856600000000 ] - [ 0.0000000000000000, -0.0000015400000000, 0.0002856600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002882900000000 ] - [ 0.0000000000000000, -0.0000005600000000, -0.0004387500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004381100000000 ] - [ -0.0000004800000000, 0.0000002800000000, -0.0004387500000000 ] - [ 0.0000004800000000, 0.0000002800000000, -0.0004387500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002991800000000 ] - [ 0.0000000000000000, 0.0000007400000000, -0.0002879000000000 ] - [ -0.0000006400000000, -0.0000003700000000, -0.0002879000000000 ] - [ 0.0000006400000000, -0.0000003700000000, -0.0002879000000000 ] - [ 0.0000004200000000, -0.0000002400000000, 0.0000778700000000 ] - [ -0.0000004200000000, -0.0000002400000000, 0.0000778700000000 ] - [ 0.0000000000000000, 0.0000004900000000, 0.0000778700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000787400000000 ] - [ -0.0000001800000000, 0.0000001000000000, 0.0003505100000000 ] - [ 0.0000001800000000, 0.0000001000000000, 0.0003505100000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0003505100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003514300000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0001900200000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0001900200000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0001900200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001906700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006285600000000 ] - [ 0.0000000000000000, -0.0000574100000000, -0.0007971900000000 ] - [ 0.0000497200000000, 0.0000287100000000, -0.0007971900000000 ] - [ -0.0000497200000000, 0.0000287100000000, -0.0007971900000000 ] - [ 0.0000000000000000, -0.0000003500000000, -0.0003682400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003674400000000 ] - [ -0.0000003000000000, 0.0000001700000000, -0.0003682400000000 ] - [ 0.0000003000000000, 0.0000001700000000, -0.0003682400000000 ] - [ 0.0062310400000000, -0.0035974900000000, 0.0094194500000000 ] - [ -0.0062310400000000, -0.0035974900000000, 0.0094194500000000 ] - [ 0.0000000000000000, 0.0071949900000000, 0.0094194500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033172600000000 ] - [ -0.0000016700000000, 0.0000009600000000, 0.0002224400000000 ] - [ 0.0000016700000000, 0.0000009600000000, 0.0002224400000000 ] - [ 0.0000000000000000, -0.0000019300000000, 0.0002224400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002225200000000 ] - [ -0.0000131800000000, 0.0000076100000000, 0.0002987500000000 ] - [ 0.0000131800000000, 0.0000076100000000, 0.0002987500000000 ] - [ 0.0000000000000000, -0.0000152200000000, 0.0002987500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000462200000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000001200000000, -0.0003718300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003717100000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0003718300000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0003718300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0327332800000000 ] - [ 0.0000000000000000, -0.0047139900000000, 0.0091841000000000 ] - [ 0.0040824400000000, 0.0023570000000000, 0.0091841000000000 ] - [ -0.0040824400000000, 0.0023570000000000, 0.0091841000000000 ] - [ 0.0000000000000000, 0.0002734400000000, -0.0004224600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002836500000000 ] - [ 0.0002368100000000, -0.0001367200000000, -0.0004224600000000 ] - [ -0.0002368100000000, -0.0001367200000000, -0.0004224600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003452400000000 ] - [ 0.0000000000000000, -0.0001966000000000, 0.0001367800000000 ] - [ 0.0001702600000000, 0.0000983000000000, 0.0001367800000000 ] - [ -0.0001702600000000, 0.0000983000000000, 0.0001367800000000 ] - [ 0.0000000000000000, 0.0000002500000000, -0.0002256200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002209000000000 ] - [ 0.0000002200000000, -0.0000001200000000, -0.0002256200000000 ] - [ -0.0000002200000000, -0.0000001200000000, -0.0002256200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004078600000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0004076800000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0004076800000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0004076800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004478800000000 ] - [ 0.0000000000000000, 0.0000001600000000, -0.0004493100000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0004493100000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0004493100000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0006069300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006068000000000 ] - [ 0.0000001300000000, -0.0000000800000000, -0.0006069300000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0006069300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002404300000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0002415400000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0002415400000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0002415400000000 ] - [ 0.0000000000000000, 0.0000052300000000, -0.0002285900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002238700000000 ] - [ 0.0000045300000000, -0.0000026100000000, -0.0002285900000000 ] - [ -0.0000045300000000, -0.0000026100000000, -0.0002285900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000058700000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0000050000000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0000050000000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0000050000000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0001861600000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0001861600000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0001861600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001865200000000 ] - [ 0.0000004500000000, -0.0000002600000000, 0.0002681900000000 ] - [ -0.0000004500000000, -0.0000002600000000, 0.0002681900000000 ] - [ 0.0000000000000000, 0.0000005200000000, 0.0002681900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002675600000000 ] - [ 0.0000000000000000, -0.0072184500000000, -0.0095053400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034036600000000 ] - [ -0.0062513600000000, 0.0036092200000000, -0.0095053400000000 ] - [ 0.0062513600000000, 0.0036092200000000, -0.0095053400000000 ] - [ 0.0000000000000000, 0.0000024000000000, -0.0002394300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000972200000000 ] - [ 0.0000020800000000, -0.0000012000000000, -0.0002394300000000 ] - [ -0.0000020800000000, -0.0000012000000000, -0.0002394300000000 ] - [ -0.0000945500000000, 0.0000545900000000, 0.0008555700000000 ] - [ 0.0000945500000000, 0.0000545900000000, 0.0008555700000000 ] - [ 0.0000000000000000, -0.0001091800000000, 0.0008555700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008306700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001445500000000 ] - [ 0.0000000000000000, 0.0000018200000000, -0.0001462700000000 ] - [ -0.0000015800000000, -0.0000009100000000, -0.0001462700000000 ] - [ 0.0000015800000000, -0.0000009100000000, -0.0001462700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002602300000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0002608400000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0002608400000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0002608400000000 ] - [ 0.0000000000000000, -0.0000004900000000, 0.0001295800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001293000000000 ] - [ -0.0000004200000000, 0.0000002400000000, 0.0001295800000000 ] - [ 0.0000004200000000, 0.0000002400000000, 0.0001295800000000 ] - [ 0.0000013300000000, -0.0000007700000000, 0.0005385100000000 ] - [ -0.0000013300000000, -0.0000007700000000, 0.0005385100000000 ] - [ 0.0000000000000000, 0.0000015400000000, 0.0005385100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005358800000000 ] - [ 0.0000000000000000, 0.0000005400000000, -0.0001884000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001890400000000 ] - [ 0.0000004700000000, -0.0000002700000000, -0.0001884000000000 ] - [ -0.0000004700000000, -0.0000002700000000, -0.0001884000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000311800000000 ] - [ 0.0000000000000000, -0.0000007400000000, -0.0000425200000000 ] - [ 0.0000006400000000, 0.0000003700000000, -0.0000425200000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0000425200000000 ] - [ -0.0000004100000000, 0.0000002400000000, 0.0003296100000000 ] - [ 0.0000004100000000, 0.0000002400000000, 0.0003296100000000 ] - [ 0.0000000000000000, -0.0000004700000000, 0.0003296100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003288200000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0006025500000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0006025500000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0006025500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006016800000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0004415000000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0004415000000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0004415000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004409300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006192100000000 ] - [ 0.0000000000000000, 0.0000565700000000, -0.0004512700000000 ] - [ -0.0000489900000000, -0.0000282800000000, -0.0004512700000000 ] - [ 0.0000489900000000, -0.0000282800000000, -0.0004512700000000 ] - [ 0.0000000000000000, 0.0000003300000000, -0.0001177400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001185200000000 ] - [ 0.0000002900000000, -0.0000001700000000, -0.0001177400000000 ] - [ -0.0000002900000000, -0.0000001700000000, -0.0001177400000000 ] - [ -0.0060334800000000, 0.0034834300000000, -0.0086288700000000 ] - [ 0.0060334800000000, 0.0034834300000000, -0.0086288700000000 ] - [ 0.0000000000000000, -0.0069668700000000, -0.0086288700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026191400000000 ] - [ 0.0000016500000000, -0.0000009500000000, 0.0004735700000000 ] - [ -0.0000016500000000, -0.0000009500000000, 0.0004735700000000 ] - [ 0.0000000000000000, 0.0000019100000000, 0.0004735700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004736400000000 ] - [ 0.0000128300000000, -0.0000074100000000, 0.0002556100000000 ] - [ -0.0000128300000000, -0.0000074100000000, 0.0002556100000000 ] - [ 0.0000000000000000, 0.0000148200000000, 0.0002556100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005957800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000014800000000, -0.0000000100000000, -0.0001201400000000 ] - [ 0.0000010200000000, 0.0000000000000000, -0.0001201200000000 ] - [ 0.0000015400000000, 0.0000002900000000, -0.0001200800000000 ] - [ 0.0000015700000000, -0.0000003500000000, -0.0001201500000000 ] - [ -0.0002778600000000, 0.0000000600000000, -0.0000968700000000 ] - [ 0.0002581800000000, -0.0000001100000000, -0.0000966700000000 ] - [ 0.0000258000000000, -0.0001750800000000, -0.0003341400000000 ] - [ 0.0000255100000000, 0.0001753000000000, 0.0001411200000000 ] - [ -0.0336983200000000, 0.0000013200000000, -0.0001031700000000 ] - [ 0.0114414600000000, 0.0000008100000000, -0.0001264200000000 ] - [ 0.0003794000000000, -0.0063864800000000, 0.0039610500000000 ] - [ 0.0003793100000000, 0.0063853700000000, -0.0042126200000000 ] - [ 0.0000085600000000, -0.0000001100000000, 0.0004545600000000 ] - [ -0.0000108200000000, -0.0000001400000000, 0.0004545400000000 ] - [ -0.0000005500000000, 0.0000052000000000, 0.0004572300000000 ] - [ -0.0000006100000000, -0.0000053500000000, 0.0004518100000000 ] - [ -0.0000853600000000, 0.0000003900000000, 0.0000271400000000 ] - [ 0.0000839500000000, -0.0000004700000000, 0.0000279300000000 ] - [ 0.0000475700000000, -0.0000214200000000, 0.0001960700000000 ] - [ 0.0000460200000000, 0.0000214900000000, -0.0001414400000000 ] - [ -0.0000017200000000, -0.0000000200000000, -0.0001552600000000 ] - [ -0.0000006100000000, -0.0000000400000000, -0.0001553000000000 ] - [ -0.0000007100000000, -0.0000006600000000, -0.0001551200000000 ] - [ -0.0000007200000000, 0.0000005100000000, -0.0001553900000000 ] - [ 0.0000085300000000, -0.0000000800000000, -0.0001963600000000 ] - [ -0.0000108100000000, -0.0000000800000000, -0.0001963700000000 ] - [ -0.0000006200000000, 0.0000052000000000, -0.0001923100000000 ] - [ -0.0000005300000000, -0.0000053000000000, -0.0002003700000000 ] - [ 0.0000013000000000, 0.0000000100000000, -0.0003556800000000 ] - [ -0.0000002400000000, -0.0000000400000000, -0.0003556300000000 ] - [ -0.0000005100000000, -0.0000001400000000, -0.0003556600000000 ] - [ -0.0000005000000000, 0.0000001900000000, -0.0003556800000000 ] - [ -0.0000018400000000, -0.0000000500000000, 0.0000106000000000 ] - [ -0.0000005000000000, -0.0000000700000000, 0.0000105900000000 ] - [ -0.0000007000000000, -0.0000007000000000, 0.0000104300000000 ] - [ -0.0000007700000000, 0.0000005500000000, 0.0000107000000000 ] - [ 0.0000013400000000, 0.0000000200000000, 0.0000251100000000 ] - [ -0.0000003600000000, -0.0000000100000000, 0.0000251500000000 ] - [ -0.0000004100000000, -0.0000000700000000, 0.0000249900000000 ] - [ -0.0000004800000000, 0.0000000700000000, 0.0000252700000000 ] - [ 0.0000000100000000, -0.0000001200000000, -0.0001209600000000 ] - [ 0.0000001700000000, -0.0000001100000000, -0.0001209800000000 ] - [ -0.0000000300000000, -0.0000000700000000, -0.0001205400000000 ] - [ -0.0000000300000000, -0.0000001400000000, -0.0001214200000000 ] - [ -0.0000002800000000, -0.0000000100000000, 0.0000614400000000 ] - [ -0.0000002700000000, 0.0000002900000000, 0.0000604300000000 ] - [ 0.0000003400000000, 0.0000001200000000, 0.0000609400000000 ] - [ -0.0000000300000000, 0.0000001300000000, 0.0000609500000000 ] - [ -0.0000001100000000, 0.0000003800000000, 0.0001427600000000 ] - [ -0.0000001100000000, -0.0000006500000000, 0.0001430300000000 ] - [ -0.0000006300000000, -0.0000001300000000, 0.0001428400000000 ] - [ -0.0000010000000000, -0.0000001300000000, 0.0001428400000000 ] - [ -0.0000294600000000, 0.0000004000000000, -0.0004335800000000 ] - [ -0.0000829400000000, 0.0000002400000000, -0.0004333000000000 ] - [ 0.0000183000000000, 0.0000583300000000, -0.0001811600000000 ] - [ 0.0000180400000000, -0.0000583900000000, -0.0006861400000000 ] - [ 0.0000001100000000, 0.0000001100000000, -0.0002236300000000 ] - [ -0.0000024200000000, 0.0000001100000000, -0.0002236300000000 ] - [ -0.0000009100000000, 0.0000010100000000, -0.0002346800000000 ] - [ -0.0000009000000000, -0.0000007700000000, -0.0002127000000000 ] - [ -0.0000001800000000, -0.0000016900000000, 0.0007243400000000 ] - [ -0.0000001600000000, 0.0000014400000000, 0.0007189200000000 ] - [ -0.0000027600000000, -0.0000001400000000, 0.0007216800000000 ] - [ 0.0000025500000000, -0.0000001200000000, 0.0007216700000000 ] - [ 0.0001408200000000, -0.0000002600000000, -0.0002725400000000 ] - [ -0.0001112000000000, 0.0000001200000000, -0.0002722900000000 ] - [ -0.0000128200000000, 0.0000884500000000, -0.0003337800000000 ] - [ -0.0000121900000000, -0.0000885800000000, -0.0002111100000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0003875100000000 ] - [ 0.0000003700000000, -0.0000001200000000, -0.0003875700000000 ] - [ -0.0000002800000000, 0.0000000400000000, -0.0003873700000000 ] - [ -0.0000002800000000, -0.0000002900000000, -0.0003877800000000 ] - [ -0.0000005000000000, 0.0000001600000000, 0.0000037300000000 ] - [ -0.0000005100000000, 0.0000001700000000, 0.0000035600000000 ] - [ 0.0000007100000000, 0.0000008700000000, 0.0000036800000000 ] - [ 0.0000007200000000, -0.0000005400000000, 0.0000036700000000 ] - [ -0.0000008800000000, 0.0000000700000000, 0.0004119800000000 ] - [ -0.0000008800000000, 0.0000002100000000, 0.0004124600000000 ] - [ -0.0000000500000000, 0.0000001400000000, 0.0004122500000000 ] - [ -0.0000007500000000, 0.0000001400000000, 0.0004122100000000 ] - [ -0.0000019900000000, 0.0000001900000000, -0.0003149500000000 ] - [ 0.0000002600000000, 0.0000001800000000, -0.0003149900000000 ] - [ -0.0000010800000000, -0.0000006100000000, -0.0003150200000000 ] - [ -0.0000011000000000, 0.0000009500000000, -0.0003148900000000 ] - [ 0.0000004600000000, -0.0000000900000000, -0.0001662100000000 ] - [ 0.0000009800000000, -0.0000001000000000, -0.0001662700000000 ] - [ 0.0000003100000000, 0.0000000100000000, -0.0001664300000000 ] - [ 0.0000002900000000, -0.0000001900000000, -0.0001660000000000 ] - [ 0.0000004300000000, -0.0000007500000000, 0.0001937400000000 ] - [ 0.0000004200000000, 0.0000004900000000, 0.0002153900000000 ] - [ -0.0000029800000000, -0.0000001200000000, 0.0002045900000000 ] - [ 0.0000015100000000, -0.0000001300000000, 0.0002046000000000 ] - [ -0.0000002700000000, -0.0000005600000000, 0.0004769500000000 ] - [ -0.0000002800000000, 0.0000002800000000, 0.0004771600000000 ] - [ 0.0000000900000000, -0.0000001300000000, 0.0004770400000000 ] - [ 0.0000004600000000, -0.0000001100000000, 0.0004770600000000 ] - [ -0.0000006200000000, 0.0000000800000000, 0.0003157700000000 ] - [ -0.0000006200000000, 0.0000001600000000, 0.0003167000000000 ] - [ -0.0000004200000000, 0.0000001500000000, 0.0003162200000000 ] - [ -0.0000005400000000, 0.0000001500000000, 0.0003163000000000 ] - [ 0.0002267200000000, -0.0000262700000000, -0.0006021800000000 ] - [ -0.0009402200000000, -0.0000033200000000, -0.0006263000000000 ] - [ 0.0059678100000000, -0.0033371300000000, -0.0087088300000000 ] - [ 0.0057173300000000, 0.0031486200000000, 0.0071803400000000 ] - [ -0.0000035300000000, 0.0000001500000000, -0.0002447300000000 ] - [ 0.0000027600000000, 0.0000001600000000, -0.0002446700000000 ] - [ -0.0000003700000000, -0.0000016500000000, -0.0002424500000000 ] - [ -0.0000004000000000, 0.0000019600000000, -0.0002469400000000 ] - [ -0.0000040800000000, 0.0000976500000000, 0.0003483900000000 ] - [ -0.0000043200000000, -0.0000979500000000, 0.0003536200000000 ] - [ 0.0002021800000000, -0.0000000500000000, 0.0003511200000000 ] - [ -0.0001735900000000, -0.0000001900000000, 0.0003507700000000 ] - [ -0.0000051900000000, 0.0000108800000000, 0.0003954600000000 ] - [ -0.0000050800000000, -0.0000110200000000, 0.0003027100000000 ] - [ -0.0002370800000000, 0.0000003100000000, 0.0003480500000000 ] - [ -0.0000241200000000, 0.0000003200000000, 0.0003498200000000 ] - [ 0.0058639300000000, 0.0032845900000000, 0.0083259800000000 ] - [ 0.0056144800000000, -0.0030967900000000, -0.0074952500000000 ] - [ -0.0009399200000000, 0.0000032900000000, 0.0002782500000000 ] - [ 0.0002137900000000, 0.0000260300000000, 0.0002540400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0001270300000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0001300600000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0001300600000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0001300600000000 ] - [ 0.0000000000000000, 0.0000741000000000, 0.0001997100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000593700000000 ] - [ 0.0000641700000000, -0.0000370500000000, 0.0001997100000000 ] - [ -0.0000641700000000, -0.0000370500000000, 0.0001997100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0328902300000000 ] - [ 0.0000000000000000, -0.0047190400000000, -0.0093972800000000 ] - [ 0.0040868100000000, 0.0023595200000000, -0.0093972800000000 ] - [ -0.0040868100000000, 0.0023595200000000, -0.0093972800000000 ] - [ 0.0000000000000000, -0.0000046200000000, 0.0007037100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007060500000000 ] - [ -0.0000040000000000, 0.0000023100000000, 0.0007037100000000 ] - [ 0.0000040000000000, 0.0000023100000000, 0.0007037100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001302800000000 ] - [ 0.0000000000000000, -0.0001949900000000, 0.0003456500000000 ] - [ 0.0001688700000000, 0.0000975000000000, 0.0003456500000000 ] - [ -0.0001688700000000, 0.0000975000000000, 0.0003456500000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0000941500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000940400000000 ] - [ 0.0000001600000000, -0.0000000900000000, 0.0000941500000000 ] - [ -0.0000001600000000, -0.0000000900000000, 0.0000941500000000 ] - [ 0.0000000000000000, -0.0000031200000000, 0.0000527400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000549300000000 ] - [ -0.0000027000000000, 0.0000015600000000, 0.0000527400000000 ] - [ 0.0000027000000000, 0.0000015600000000, 0.0000527400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001021500000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0001053300000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0001053300000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0001053300000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0002599200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002599200000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0002599200000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0002599200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002757800000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0002755700000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0002755700000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0002755700000000 ] - [ 0.0000000000000000, 0.0000005000000000, -0.0002454100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002447700000000 ] - [ 0.0000004400000000, -0.0000002500000000, -0.0002454100000000 ] - [ -0.0000004400000000, -0.0000002500000000, -0.0002454100000000 ] - [ 0.0000004200000000, 0.0000002400000000, -0.0000662800000000 ] - [ -0.0000004200000000, 0.0000002400000000, -0.0000662800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000660100000000 ] - [ 0.0000000000000000, -0.0000004900000000, -0.0000662800000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0000153400000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0000153400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000149700000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0000153400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005676600000000 ] - [ 0.0000000000000000, 0.0000122700000000, -0.0004467800000000 ] - [ -0.0000106300000000, -0.0000061400000000, -0.0004467800000000 ] - [ 0.0000106300000000, -0.0000061400000000, -0.0004467800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003434500000000 ] - [ 0.0000000000000000, 0.0000005200000000, -0.0003517600000000 ] - [ -0.0000004500000000, -0.0000002600000000, -0.0003517600000000 ] - [ 0.0000004500000000, -0.0000002600000000, -0.0003517600000000 ] - [ 0.0000014500000000, 0.0000008400000000, 0.0005956600000000 ] - [ -0.0000014500000000, 0.0000008400000000, 0.0005956600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005935600000000 ] - [ 0.0000000000000000, -0.0000016700000000, 0.0005956600000000 ] - [ 0.0000000000000000, -0.0001083800000000, -0.0004057900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003815600000000 ] - [ -0.0000938600000000, 0.0000541900000000, -0.0004057900000000 ] - [ 0.0000938600000000, 0.0000541900000000, -0.0004057900000000 ] - [ 0.0000000000000000, 0.0000002600000000, -0.0005118100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005108800000000 ] - [ 0.0000002300000000, -0.0000001300000000, -0.0005118100000000 ] - [ -0.0000002300000000, -0.0000001300000000, -0.0005118100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001211900000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0001205000000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0001205000000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0001205000000000 ] - [ -0.0000003100000000, -0.0000001800000000, 0.0002851200000000 ] - [ 0.0000003100000000, -0.0000001800000000, 0.0002851200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002859500000000 ] - [ 0.0000000000000000, 0.0000003600000000, 0.0002851200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004402800000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0004394300000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0004394300000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0004394300000000 ] - [ 0.0000000000000000, -0.0000004800000000, -0.0002909100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002901600000000 ] - [ -0.0000004100000000, 0.0000002400000000, -0.0002909100000000 ] - [ 0.0000004100000000, 0.0000002400000000, -0.0002909100000000 ] - [ 0.0000004300000000, 0.0000002500000000, 0.0000751500000000 ] - [ -0.0000004300000000, 0.0000002500000000, 0.0000751500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000847400000000 ] - [ 0.0000000000000000, -0.0000005000000000, 0.0000751500000000 ] - [ -0.0000001100000000, -0.0000000700000000, 0.0003502200000000 ] - [ 0.0000001100000000, -0.0000000700000000, 0.0003502200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003506900000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0003502200000000 ] - [ -0.0000004400000000, -0.0000002500000000, 0.0001890300000000 ] - [ 0.0000004400000000, -0.0000002500000000, 0.0001890300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001895900000000 ] - [ 0.0000000000000000, 0.0000005100000000, 0.0001890300000000 ] - [ 0.0000000000000000, -0.0070000400000000, 0.0083641700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023196700000000 ] - [ -0.0060622100000000, 0.0035000200000000, 0.0083641700000000 ] - [ 0.0060622100000000, 0.0035000200000000, 0.0083641700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003690400000000 ] - [ 0.0000000000000000, -0.0000020200000000, -0.0003689400000000 ] - [ 0.0000017500000000, 0.0000010100000000, -0.0003689400000000 ] - [ -0.0000017500000000, 0.0000010100000000, -0.0003689400000000 ] - [ -0.0000699000000000, -0.0000403500000000, 0.0002337800000000 ] - [ 0.0000699000000000, -0.0000403500000000, 0.0002337800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001841700000000 ] - [ 0.0000000000000000, 0.0000807100000000, 0.0002337800000000 ] - [ -0.0000013600000000, -0.0000007800000000, 0.0003638400000000 ] - [ 0.0000013600000000, -0.0000007800000000, 0.0003638400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000308200000000 ] - [ 0.0000000000000000, 0.0000015700000000, 0.0003638400000000 ] - [ 0.0061509300000000, 0.0035512400000000, 0.0093314400000000 ] - [ -0.0061509300000000, 0.0035512400000000, 0.0093314400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032206500000000 ] - [ 0.0000000000000000, -0.0071024800000000, 0.0093314400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0003684800000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0003713400000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0003713400000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0003713400000000 ] - [ 0.0000000000000000, -0.0000716700000000, -0.0003939600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002546900000000 ] - [ -0.0000620700000000, 0.0000358400000000, -0.0003939600000000 ] - [ 0.0000620700000000, 0.0000358400000000, -0.0003939600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0327417700000000 ] - [ 0.0000000000000000, 0.0047193700000000, 0.0091473200000000 ] - [ -0.0040870900000000, -0.0023596800000000, 0.0091473200000000 ] - [ 0.0040870900000000, -0.0023596800000000, 0.0091473200000000 ] - [ 0.0000000000000000, 0.0000046300000000, 0.0002063100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002039900000000 ] - [ 0.0000040100000000, -0.0000023100000000, 0.0002063100000000 ] - [ -0.0000040100000000, -0.0000023100000000, 0.0002063100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000786900000000 ] - [ 0.0000000000000000, 0.0001926300000000, -0.0002904600000000 ] - [ -0.0001668200000000, -0.0000963200000000, -0.0002904600000000 ] - [ 0.0001668200000000, -0.0000963200000000, -0.0002904600000000 ] - [ 0.0000000000000000, -0.0000001700000000, -0.0004055500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004054200000000 ] - [ -0.0000001500000000, 0.0000000900000000, -0.0004055500000000 ] - [ 0.0000001500000000, 0.0000000900000000, -0.0004055500000000 ] - [ 0.0000000000000000, 0.0000031000000000, -0.0004467600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004490200000000 ] - [ 0.0000026800000000, -0.0000015500000000, -0.0004467600000000 ] - [ -0.0000026800000000, -0.0000015500000000, -0.0004467600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006085200000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0006065100000000 ] - [ -0.0000000400000000, -0.0000000300000000, -0.0006065100000000 ] - [ 0.0000000400000000, -0.0000000300000000, -0.0006065100000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0002393800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002392600000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0002393800000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0002393800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002275800000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0002264800000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0002264800000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0002264800000000 ] - [ 0.0000000000000000, -0.0000005100000000, 0.0000050900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000044400000000 ] - [ -0.0000004400000000, 0.0000002500000000, 0.0000050900000000 ] - [ 0.0000004400000000, 0.0000002500000000, 0.0000050900000000 ] - [ -0.0000004200000000, -0.0000002400000000, 0.0001852100000000 ] - [ 0.0000004200000000, -0.0000002400000000, 0.0001852100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001849200000000 ] - [ 0.0000000000000000, 0.0000004900000000, 0.0001852100000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0002677300000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0002677300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002681000000000 ] - [ 0.0000000000000000, -0.0000003000000000, 0.0002677300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002984000000000 ] - [ 0.0000000000000000, -0.0000128300000000, -0.0004173600000000 ] - [ 0.0000111100000000, 0.0000064100000000, -0.0004173600000000 ] - [ -0.0000111100000000, 0.0000064100000000, -0.0004173600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001022900000000 ] - [ 0.0000000000000000, -0.0000005100000000, -0.0000944400000000 ] - [ 0.0000004400000000, 0.0000002600000000, -0.0000944400000000 ] - [ -0.0000004400000000, 0.0000002600000000, -0.0000944400000000 ] - [ -0.0000014600000000, -0.0000008400000000, 0.0008448400000000 ] - [ 0.0000014600000000, -0.0000008400000000, 0.0008448400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008469200000000 ] - [ 0.0000000000000000, 0.0000016900000000, 0.0008448400000000 ] - [ 0.0000000000000000, 0.0001077300000000, -0.0001377400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001607500000000 ] - [ 0.0000932900000000, -0.0000538600000000, -0.0001377400000000 ] - [ -0.0000932900000000, -0.0000538600000000, -0.0001377400000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0002613800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002622500000000 ] - [ -0.0000002000000000, 0.0000001200000000, -0.0002613800000000 ] - [ 0.0000002000000000, 0.0000001200000000, -0.0002613800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001295900000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0001289200000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0001289200000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0001289200000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0005375700000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0005375700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005367800000000 ] - [ 0.0000000000000000, -0.0000003600000000, 0.0005375700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001880400000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0001886700000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0001886700000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0001886700000000 ] - [ 0.0000000000000000, 0.0000004800000000, -0.0000406300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000413200000000 ] - [ 0.0000004200000000, -0.0000002400000000, -0.0000406300000000 ] - [ -0.0000004200000000, -0.0000002400000000, -0.0000406300000000 ] - [ -0.0000004400000000, -0.0000002600000000, 0.0003309000000000 ] - [ 0.0000004400000000, -0.0000002600000000, 0.0003309000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003212800000000 ] - [ 0.0000000000000000, 0.0000005100000000, 0.0003309000000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0006016500000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0006016500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006011000000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0006016500000000 ] - [ 0.0000004400000000, 0.0000002500000000, 0.0004411600000000 ] - [ -0.0000004400000000, 0.0000002500000000, 0.0004411600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004405600000000 ] - [ 0.0000000000000000, -0.0000005100000000, 0.0004411600000000 ] - [ 0.0000000000000000, 0.0072296500000000, -0.0097038400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035670700000000 ] - [ 0.0062610600000000, -0.0036148200000000, -0.0097038400000000 ] - [ -0.0062610600000000, -0.0036148200000000, -0.0097038400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001176800000000 ] - [ 0.0000000000000000, 0.0000020300000000, -0.0001179400000000 ] - [ -0.0000017600000000, -0.0000010100000000, -0.0001179400000000 ] - [ 0.0000017600000000, -0.0000010100000000, -0.0001179400000000 ] - [ 0.0000694000000000, 0.0000400700000000, 0.0004664200000000 ] - [ -0.0000694000000000, 0.0000400700000000, 0.0004664200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005172000000000 ] - [ 0.0000000000000000, -0.0000801300000000, 0.0004664200000000 ] - [ 0.0000011900000000, 0.0000006900000000, 0.0003324000000000 ] - [ -0.0000011900000000, 0.0000006900000000, 0.0003324000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006608400000000 ] - [ 0.0000000000000000, -0.0000013800000000, 0.0003324000000000 ] - [ -0.0059533200000000, -0.0034371500000000, -0.0086914600000000 ] - [ 0.0059533200000000, -0.0034371500000000, -0.0086914600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026729300000000 ] - [ 0.0000000000000000, 0.0068743100000000, -0.0086914600000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000007900000000, 0.0000000000000000, -0.0001198600000000 ] - [ -0.0000001100000000, -0.0000000100000000, -0.0001198600000000 ] - [ 0.0000000100000000, -0.0000004900000000, -0.0001199200000000 ] - [ 0.0000000500000000, 0.0000004300000000, -0.0001197600000000 ] - [ -0.0000856100000000, -0.0000004400000000, -0.0000967500000000 ] - [ 0.0000842900000000, 0.0000004600000000, -0.0000960300000000 ] - [ 0.0000464700000000, -0.0000213700000000, -0.0002657700000000 ] - [ 0.0000480000000000, 0.0000213700000000, 0.0000724700000000 ] - [ 0.0000086900000000, -0.0000000900000000, -0.0001255800000000 ] - [ -0.0000108200000000, -0.0000000700000000, -0.0001256000000000 ] - [ -0.0000005100000000, 0.0000052400000000, -0.0001296500000000 ] - [ -0.0000005000000000, -0.0000053800000000, -0.0001216000000000 ] - [ -0.0337114400000000, -0.0000004200000000, 0.0004437200000000 ] - [ 0.0114410500000000, 0.0000008300000000, 0.0004543500000000 ] - [ 0.0003797600000000, -0.0063861400000000, -0.0036314800000000 ] - [ 0.0003794600000000, 0.0063849400000000, 0.0045412400000000 ] - [ -0.0000006800000000, 0.0000000200000000, 0.0000277500000000 ] - [ -0.0000002500000000, 0.0000000100000000, 0.0000277500000000 ] - [ 0.0000000500000000, -0.0000004300000000, 0.0000279500000000 ] - [ -0.0000000200000000, 0.0000004200000000, 0.0000275500000000 ] - [ 0.0000004300000000, -0.0000000100000000, -0.0001550300000000 ] - [ -0.0000007000000000, -0.0000000500000000, -0.0001550500000000 ] - [ -0.0000000300000000, 0.0000002900000000, -0.0001550100000000 ] - [ -0.0000000400000000, -0.0000004400000000, -0.0001550000000000 ] - [ 0.0000006900000000, -0.0000000800000000, -0.0001961300000000 ] - [ -0.0000007400000000, -0.0000000800000000, -0.0001961600000000 ] - [ -0.0000000800000000, 0.0000003200000000, -0.0001961200000000 ] - [ -0.0000000400000000, -0.0000004300000000, -0.0001961300000000 ] - [ -0.0000001200000000, -0.0000000200000000, -0.0003554000000000 ] - [ 0.0000004500000000, -0.0000000500000000, -0.0003553300000000 ] - [ -0.0000003800000000, 0.0000001900000000, -0.0003553500000000 ] - [ -0.0000003700000000, -0.0000001400000000, -0.0003553700000000 ] - [ -0.0000077900000000, -0.0000000600000000, 0.0000109100000000 ] - [ 0.0000083800000000, -0.0000000800000000, 0.0000108700000000 ] - [ -0.0000001800000000, -0.0000050500000000, 0.0000082000000000 ] - [ -0.0000002400000000, 0.0000048900000000, 0.0000134800000000 ] - [ -0.0002774700000000, -0.0000000900000000, 0.0000252200000000 ] - [ 0.0002579600000000, 0.0000000700000000, 0.0000254500000000 ] - [ 0.0000256700000000, -0.0001751500000000, 0.0002622300000000 ] - [ 0.0000259200000000, 0.0001749800000000, -0.0002111000000000 ] - [ -0.0000008000000000, -0.0000001200000000, -0.0001205400000000 ] - [ 0.0000004400000000, -0.0000001200000000, -0.0001205400000000 ] - [ 0.0000001200000000, -0.0000003000000000, -0.0001207100000000 ] - [ 0.0000001200000000, 0.0000000800000000, -0.0001203400000000 ] - [ -0.0000004500000000, 0.0000001500000000, 0.0000606100000000 ] - [ -0.0000004500000000, 0.0000001200000000, 0.0000614800000000 ] - [ -0.0000004100000000, 0.0000001200000000, 0.0000610500000000 ] - [ -0.0000002200000000, 0.0000001300000000, 0.0000610600000000 ] - [ -0.0000001300000000, 0.0000003000000000, 0.0001430000000000 ] - [ -0.0000001200000000, -0.0000005700000000, 0.0001431100000000 ] - [ 0.0000006300000000, -0.0000001300000000, 0.0001430200000000 ] - [ 0.0000002300000000, -0.0000001300000000, 0.0001430000000000 ] - [ 0.0001408200000000, 0.0000004800000000, -0.0004329800000000 ] - [ -0.0001117800000000, 0.0000000900000000, -0.0004326800000000 ] - [ -0.0000125600000000, 0.0000890400000000, -0.0003714000000000 ] - [ -0.0000132100000000, -0.0000884200000000, -0.0004943900000000 ] - [ 0.0002258800000000, 0.0000261300000000, -0.0001997800000000 ] - [ -0.0009404700000000, 0.0000031900000000, -0.0002239300000000 ] - [ 0.0057192100000000, -0.0031503200000000, 0.0075845100000000 ] - [ 0.0059697500000000, 0.0033385900000000, -0.0083082900000000 ] - [ 0.0058647900000000, -0.0032848300000000, 0.0087700000000000 ] - [ 0.0056153300000000, 0.0030970700000000, -0.0070503000000000 ] - [ 0.0002141700000000, -0.0000260600000000, 0.0006984800000000 ] - [ -0.0009390500000000, -0.0000033100000000, 0.0007226500000000 ] - [ -0.0000002500000000, -0.0000000600000000, -0.0002720500000000 ] - [ -0.0000001200000000, -0.0000000800000000, -0.0002721100000000 ] - [ -0.0000013500000000, -0.0000007600000000, -0.0002719500000000 ] - [ -0.0000013700000000, 0.0000006400000000, -0.0002721700000000 ] - [ -0.0000000800000000, -0.0000001200000000, -0.0003870900000000 ] - [ -0.0000002700000000, -0.0000001200000000, -0.0003871400000000 ] - [ -0.0000005300000000, -0.0000002900000000, -0.0003871500000000 ] - [ -0.0000005500000000, 0.0000000400000000, -0.0003871600000000 ] - [ -0.0000016500000000, 0.0000001600000000, 0.0000041300000000 ] - [ -0.0000006600000000, 0.0000001700000000, 0.0000039600000000 ] - [ 0.0000000500000000, -0.0000008300000000, 0.0000123300000000 ] - [ 0.0000000400000000, 0.0000011400000000, -0.0000041800000000 ] - [ -0.0000043100000000, -0.0000981900000000, 0.0004100300000000 ] - [ -0.0000045300000000, 0.0000985100000000, 0.0004148600000000 ] - [ -0.0001747700000000, 0.0000001800000000, 0.0004122800000000 ] - [ 0.0002030500000000, 0.0000000600000000, 0.0004125800000000 ] - [ -0.0000012600000000, 0.0000001800000000, -0.0003144900000000 ] - [ -0.0000008900000000, 0.0000001700000000, -0.0003145100000000 ] - [ -0.0000003800000000, -0.0000003500000000, -0.0003147000000000 ] - [ -0.0000004000000000, 0.0000006800000000, -0.0003142600000000 ] - [ -0.0000298000000000, -0.0000002300000000, -0.0001662500000000 ] - [ -0.0000823400000000, -0.0000000600000000, -0.0001660300000000 ] - [ 0.0000185700000000, 0.0000585500000000, -0.0004192200000000 ] - [ 0.0000188300000000, -0.0000580700000000, 0.0000866600000000 ] - [ 0.0000000500000000, -0.0000006500000000, 0.0002045300000000 ] - [ 0.0000000300000000, 0.0000003900000000, 0.0002049100000000 ] - [ -0.0000008700000000, -0.0000001200000000, 0.0002047100000000 ] - [ -0.0000004500000000, -0.0000001300000000, 0.0002047600000000 ] - [ -0.0000000100000000, 0.0000012300000000, 0.0004743800000000 ] - [ 0.0000000000000000, -0.0000015200000000, 0.0004800400000000 ] - [ 0.0000023400000000, -0.0000001200000000, 0.0004772100000000 ] - [ -0.0000022100000000, -0.0000001200000000, 0.0004772200000000 ] - [ -0.0000007300000000, 0.0000001800000000, 0.0003160600000000 ] - [ -0.0000007200000000, 0.0000000500000000, 0.0003167100000000 ] - [ -0.0000006200000000, 0.0000001400000000, 0.0003163700000000 ] - [ 0.0000001400000000, 0.0000001500000000, 0.0003164600000000 ] - [ -0.0000029700000000, -0.0000002500000000, -0.0006251100000000 ] - [ 0.0000034100000000, -0.0000002400000000, -0.0006250800000000 ] - [ 0.0000002400000000, -0.0000021000000000, -0.0006273600000000 ] - [ 0.0000002400000000, 0.0000015700000000, -0.0006228400000000 ] - [ 0.0000002000000000, 0.0000001400000000, -0.0002442100000000 ] - [ -0.0000002100000000, 0.0000001600000000, -0.0002441500000000 ] - [ -0.0000005700000000, 0.0000006000000000, -0.0002443200000000 ] - [ -0.0000005600000000, -0.0000002900000000, -0.0002440200000000 ] - [ -0.0000045800000000, -0.0000109200000000, 0.0003978400000000 ] - [ -0.0000045200000000, 0.0000110400000000, 0.0003053700000000 ] - [ -0.0000235900000000, -0.0000003000000000, 0.0003523900000000 ] - [ -0.0002377800000000, -0.0000003100000000, 0.0003506200000000 ] - [ -0.0000001100000000, 0.0000002600000000, 0.0003493800000000 ] - [ -0.0000001400000000, 0.0000000000000000, 0.0003483500000000 ] - [ 0.0000000900000000, 0.0000001400000000, 0.0003488500000000 ] - [ 0.0000004800000000, 0.0000001300000000, 0.0003488600000000 ] - [ 0.0000001100000000, 0.0000007500000000, 0.0002664000000000 ] - [ 0.0000001000000000, -0.0000004900000000, 0.0002882600000000 ] - [ 0.0000012000000000, 0.0000001100000000, 0.0002774400000000 ] - [ -0.0000032600000000, 0.0000001100000000, 0.0002774200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000002100000000, 0.0001303200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001303200000000 ] - [ -0.0000001800000000, 0.0000001000000000, 0.0001303200000000 ] - [ 0.0000001800000000, 0.0000001000000000, 0.0001303200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000137600000000 ] - [ 0.0000000000000000, 0.0001955100000000, 0.0002225400000000 ] - [ -0.0001693200000000, -0.0000977600000000, 0.0002225400000000 ] - [ 0.0001693200000000, -0.0000977600000000, 0.0002225400000000 ] - [ 0.0000000000000000, 0.0000031000000000, 0.0001241700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001264400000000 ] - [ 0.0000026800000000, -0.0000015500000000, 0.0001241700000000 ] - [ -0.0000026800000000, -0.0000015500000000, 0.0001241700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0324298600000000 ] - [ 0.0000000000000000, 0.0047188400000000, -0.0088158600000000 ] - [ -0.0040866400000000, -0.0023594200000000, -0.0088158600000000 ] - [ 0.0040866400000000, -0.0023594200000000, -0.0088158600000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0002793400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002794000000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0002793400000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0002793400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000984100000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0000949600000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0000949600000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0000949600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000533900000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0000538500000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0000538500000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0000538500000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0001050500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001061500000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0001050500000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0001050500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002614000000000 ] - [ 0.0000000000000000, 0.0000030000000000, 0.0002618200000000 ] - [ -0.0000026000000000, -0.0000015000000000, 0.0002618200000000 ] - [ 0.0000026000000000, -0.0000015000000000, 0.0002618200000000 ] - [ 0.0000000000000000, -0.0000740700000000, 0.0003216500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001819500000000 ] - [ -0.0000641500000000, 0.0000370400000000, 0.0003216500000000 ] - [ 0.0000641500000000, 0.0000370400000000, 0.0003216500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002462300000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0002450100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002450100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002450100000000 ] - [ -0.0000004500000000, 0.0000002600000000, -0.0000646500000000 ] - [ 0.0000004500000000, 0.0000002600000000, -0.0000646500000000 ] - [ 0.0000000000000000, -0.0000005200000000, -0.0000646500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000640400000000 ] - [ -0.0000001500000000, 0.0000000900000000, 0.0000175600000000 ] - [ 0.0000001500000000, 0.0000000900000000, 0.0000175600000000 ] - [ 0.0000000000000000, -0.0000001700000000, 0.0000175600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000180700000000 ] - [ 0.0000000000000000, 0.0001085600000000, -0.0005656300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005413700000000 ] - [ 0.0000940200000000, -0.0000542800000000, -0.0005656300000000 ] - [ -0.0000940200000000, -0.0000542800000000, -0.0005656300000000 ] - [ 0.0000000000000000, 0.0070020900000000, 0.0087662500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027217000000000 ] - [ 0.0060639900000000, -0.0035010500000000, 0.0087662500000000 ] - [ -0.0060639900000000, -0.0035010500000000, 0.0087662500000000 ] - [ 0.0061506700000000, -0.0035510900000000, 0.0097783700000000 ] - [ -0.0061506700000000, -0.0035510900000000, 0.0097783700000000 ] - [ 0.0000000000000000, 0.0071021800000000, 0.0097783700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036671900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003959200000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0003975400000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0003975400000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0003975400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005115200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005119300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005119300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005119300000000 ] - [ 0.0000000000000000, -0.0000012800000000, -0.0001189100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001245800000000 ] - [ -0.0000011100000000, 0.0000006400000000, -0.0001189100000000 ] - [ 0.0000011100000000, 0.0000006400000000, -0.0001189100000000 ] - [ -0.0000704100000000, 0.0000406500000000, 0.0002963700000000 ] - [ 0.0000704100000000, 0.0000406500000000, 0.0002963700000000 ] - [ 0.0000000000000000, -0.0000813100000000, 0.0002963700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002470300000000 ] - [ 0.0000000000000000, -0.0000003500000000, -0.0004390300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004395000000000 ] - [ -0.0000003100000000, 0.0000001800000000, -0.0004390300000000 ] - [ 0.0000003100000000, 0.0000001800000000, -0.0004390300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003012900000000 ] - [ 0.0000000000000000, -0.0000120100000000, -0.0001794000000000 ] - [ 0.0000104000000000, 0.0000060000000000, -0.0001794000000000 ] - [ -0.0000104000000000, 0.0000060000000000, -0.0001794000000000 ] - [ -0.0000002500000000, 0.0000001400000000, 0.0000788500000000 ] - [ 0.0000002500000000, 0.0000001400000000, 0.0000788500000000 ] - [ 0.0000000000000000, -0.0000002900000000, 0.0000788500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000785600000000 ] - [ 0.0000002300000000, -0.0000001300000000, 0.0003513500000000 ] - [ -0.0000002300000000, -0.0000001300000000, 0.0003513500000000 ] - [ 0.0000000000000000, 0.0000002700000000, 0.0003513500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003535900000000 ] - [ -0.0000002500000000, 0.0000001500000000, 0.0001906800000000 ] - [ 0.0000002500000000, 0.0000001500000000, 0.0001906800000000 ] - [ 0.0000000000000000, -0.0000002900000000, 0.0001906800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001917000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007514800000000 ] - [ 0.0000000000000000, 0.0000020500000000, -0.0007514900000000 ] - [ -0.0000017700000000, -0.0000010200000000, -0.0007514900000000 ] - [ 0.0000017700000000, -0.0000010200000000, -0.0007514900000000 ] - [ 0.0000000000000000, -0.0000001700000000, -0.0003684600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003678300000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0003684600000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0003684600000000 ] - [ -0.0000014400000000, 0.0000008300000000, 0.0003681800000000 ] - [ 0.0000014400000000, 0.0000008300000000, 0.0003681800000000 ] - [ 0.0000000000000000, -0.0000016600000000, 0.0003681800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000336900000000 ] - [ 0.0000004200000000, -0.0000002400000000, 0.0002231200000000 ] - [ -0.0000004200000000, -0.0000002400000000, 0.0002231200000000 ] - [ 0.0000000000000000, 0.0000004900000000, 0.0002231200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002234300000000 ] - [ 0.0000004600000000, -0.0000002700000000, 0.0001502000000000 ] - [ -0.0000004600000000, -0.0000002700000000, 0.0001502000000000 ] - [ 0.0000000000000000, 0.0000005300000000, 0.0001502000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001598700000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000002300000000, -0.0003708700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003708900000000 ] - [ 0.0000002000000000, -0.0000001200000000, -0.0003708700000000 ] - [ -0.0000002000000000, -0.0000001200000000, -0.0003708700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002082000000000 ] - [ 0.0000000000000000, -0.0001930900000000, -0.0004158400000000 ] - [ 0.0001672200000000, 0.0000965400000000, -0.0004158400000000 ] - [ -0.0001672200000000, 0.0000965400000000, -0.0004158400000000 ] - [ 0.0000000000000000, -0.0000031300000000, -0.0003750100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003772800000000 ] - [ -0.0000027100000000, 0.0000015700000000, -0.0003750100000000 ] - [ 0.0000027100000000, 0.0000015700000000, -0.0003750100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0333585400000000 ] - [ 0.0000000000000000, -0.0047190600000000, 0.0097279500000000 ] - [ 0.0040868300000000, 0.0023595300000000, 0.0097279500000000 ] - [ -0.0040868300000000, 0.0023595300000000, 0.0097279500000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0002233900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002234200000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0002233900000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0002233900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004100900000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0004057100000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0004057100000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0004057100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004466500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004472000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004472000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004472000000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0006062000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006051400000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0006062000000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0006062000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002390700000000 ] - [ 0.0000000000000000, -0.0000029500000000, -0.0002404800000000 ] - [ 0.0000025500000000, 0.0000014700000000, -0.0002404800000000 ] - [ -0.0000025500000000, 0.0000014700000000, -0.0002404800000000 ] - [ 0.0000000000000000, 0.0000715900000000, -0.0002720000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001333600000000 ] - [ 0.0000620000000000, -0.0000357900000000, -0.0002720000000000 ] - [ -0.0000620000000000, -0.0000357900000000, -0.0002720000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000061100000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0000048000000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0000048000000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0000048000000000 ] - [ 0.0000004400000000, -0.0000002500000000, 0.0001850000000000 ] - [ -0.0000004400000000, -0.0000002500000000, 0.0001850000000000 ] - [ 0.0000000000000000, 0.0000005100000000, 0.0001850000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001843700000000 ] - [ 0.0000001500000000, -0.0000000900000000, 0.0002668700000000 ] - [ -0.0000001500000000, -0.0000000900000000, 0.0002668700000000 ] - [ 0.0000000000000000, 0.0000001700000000, 0.0002668700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002663100000000 ] - [ 0.0000000000000000, -0.0001079100000000, -0.0002992600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003222700000000 ] - [ -0.0000934500000000, 0.0000539500000000, -0.0002992600000000 ] - [ 0.0000934500000000, 0.0000539500000000, -0.0002992600000000 ] - [ 0.0000000000000000, -0.0072316500000000, -0.0093024700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031655800000000 ] - [ -0.0062627900000000, 0.0036158300000000, -0.0093024700000000 ] - [ 0.0062627900000000, 0.0036158300000000, -0.0093024700000000 ] - [ -0.0059531500000000, 0.0034370500000000, -0.0082476300000000 ] - [ 0.0059531500000000, 0.0034370500000000, -0.0082476300000000 ] - [ 0.0000000000000000, -0.0068741000000000, -0.0082476300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022289900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001472700000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0001457100000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0001457100000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0001457100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002619200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002613000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002613000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002613000000000 ] - [ 0.0000000000000000, 0.0000013000000000, 0.0001275300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001329700000000 ] - [ 0.0000011200000000, -0.0000006500000000, 0.0001275300000000 ] - [ -0.0000011200000000, -0.0000006500000000, 0.0001275300000000 ] - [ 0.0000699000000000, -0.0000403600000000, 0.0005271300000000 ] - [ -0.0000699000000000, -0.0000403600000000, 0.0005271300000000 ] - [ 0.0000000000000000, 0.0000807100000000, 0.0005271300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005776800000000 ] - [ 0.0000000000000000, 0.0000003400000000, -0.0001890100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001886000000000 ] - [ 0.0000002900000000, -0.0000001700000000, -0.0001890100000000 ] - [ -0.0000002900000000, -0.0000001700000000, -0.0001890100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000311000000000 ] - [ 0.0000000000000000, 0.0000125800000000, -0.0001504500000000 ] - [ -0.0000108900000000, -0.0000062900000000, -0.0001504500000000 ] - [ 0.0000108900000000, -0.0000062900000000, -0.0001504500000000 ] - [ 0.0000002400000000, -0.0000001400000000, 0.0003288000000000 ] - [ -0.0000002400000000, -0.0000001400000000, 0.0003288000000000 ] - [ 0.0000000000000000, 0.0000002800000000, 0.0003288000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003291400000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0006016900000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0006016900000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0006016900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005995100000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0004407800000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0004407800000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0004407800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004398800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004979800000000 ] - [ 0.0000000000000000, -0.0000020300000000, -0.0004981900000000 ] - [ 0.0000017600000000, 0.0000010200000000, -0.0004981900000000 ] - [ -0.0000017600000000, 0.0000010200000000, -0.0004981900000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0001187600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001193200000000 ] - [ 0.0000001300000000, -0.0000000800000000, -0.0001187600000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0001187600000000 ] - [ 0.0000012800000000, -0.0000007400000000, 0.0003344400000000 ] - [ -0.0000012800000000, -0.0000007400000000, 0.0003344400000000 ] - [ 0.0000000000000000, 0.0000014700000000, 0.0003344400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006641800000000 ] - [ -0.0000004300000000, 0.0000002500000000, 0.0004727800000000 ] - [ 0.0000004300000000, 0.0000002500000000, 0.0004727800000000 ] - [ 0.0000000000000000, -0.0000005000000000, 0.0004727800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004724900000000 ] - [ -0.0000004900000000, 0.0000002800000000, 0.0004027000000000 ] - [ 0.0000004900000000, 0.0000002800000000, 0.0004027000000000 ] - [ 0.0000000000000000, -0.0000005600000000, 0.0004027000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003930000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000001000000000, 0.0000000100000000, -0.0001202200000000 ] - [ -0.0000009200000000, 0.0000000200000000, -0.0001202300000000 ] - [ -0.0000003500000000, 0.0000003300000000, -0.0001202100000000 ] - [ -0.0000002800000000, -0.0000004000000000, -0.0001202400000000 ] - [ -0.0000047200000000, -0.0000000500000000, -0.0000968700000000 ] - [ 0.0000024900000000, 0.0000000100000000, -0.0000968500000000 ] - [ -0.0000005300000000, -0.0000023900000000, -0.0000970500000000 ] - [ -0.0000004200000000, 0.0000024500000000, -0.0000966600000000 ] - [ -0.0000854000000000, -0.0000005200000000, -0.0001257400000000 ] - [ 0.0000837700000000, 0.0000004200000000, -0.0001264100000000 ] - [ 0.0000459200000000, -0.0000214900000000, 0.0000419900000000 ] - [ 0.0000474800000000, 0.0000213100000000, -0.0002935800000000 ] - [ -0.0000007700000000, -0.0000001100000000, 0.0004545300000000 ] - [ -0.0000003900000000, -0.0000001200000000, 0.0004545400000000 ] - [ -0.0000000700000000, -0.0000004700000000, 0.0004546300000000 ] - [ -0.0000001500000000, 0.0000003000000000, 0.0004543900000000 ] - [ -0.0337120200000000, 0.0000007400000000, 0.0000650200000000 ] - [ 0.0114425800000000, 0.0000009300000000, 0.0000269100000000 ] - [ 0.0003815400000000, -0.0063858700000000, 0.0041099700000000 ] - [ 0.0003812900000000, 0.0063848600000000, -0.0040549200000000 ] - [ -0.0000009500000000, -0.0000000100000000, -0.0001553900000000 ] - [ -0.0000003500000000, -0.0000000300000000, -0.0001554200000000 ] - [ -0.0000001300000000, -0.0000005300000000, -0.0001556400000000 ] - [ -0.0000001600000000, 0.0000003800000000, -0.0001551100000000 ] - [ -0.0002777200000000, 0.0000003900000000, -0.0001961800000000 ] - [ 0.0002579200000000, -0.0000006500000000, -0.0001968800000000 ] - [ 0.0000263400000000, -0.0001750200000000, -0.0002597000000000 ] - [ 0.0000246500000000, 0.0001751200000000, -0.0001336000000000 ] - [ -0.0000080600000000, -0.0000000300000000, -0.0003558200000000 ] - [ 0.0000080600000000, -0.0000000400000000, -0.0003557500000000 ] - [ -0.0000005200000000, -0.0000049300000000, -0.0003531100000000 ] - [ -0.0000005000000000, 0.0000049900000000, -0.0003583800000000 ] - [ -0.0000002900000000, -0.0000000500000000, 0.0000105300000000 ] - [ 0.0000003500000000, -0.0000000700000000, 0.0000105200000000 ] - [ -0.0000005000000000, 0.0000000600000000, 0.0000105100000000 ] - [ -0.0000005300000000, -0.0000002200000000, 0.0000105100000000 ] - [ 0.0000003400000000, 0.0000000400000000, 0.0000250200000000 ] - [ -0.0000009400000000, 0.0000000000000000, 0.0000250100000000 ] - [ -0.0000002300000000, 0.0000003600000000, 0.0000249900000000 ] - [ -0.0000003200000000, -0.0000003800000000, 0.0000249900000000 ] - [ 0.0000005400000000, -0.0000001100000000, -0.0001215200000000 ] - [ 0.0000001200000000, -0.0000001000000000, -0.0001215000000000 ] - [ -0.0000002100000000, 0.0000003300000000, -0.0001213700000000 ] - [ -0.0000002200000000, -0.0000005400000000, -0.0001216400000000 ] - [ -0.0000001800000000, 0.0000004100000000, 0.0000657100000000 ] - [ -0.0000001400000000, -0.0000001300000000, 0.0000566300000000 ] - [ -0.0000024100000000, 0.0000001200000000, 0.0000612100000000 ] - [ -0.0000006300000000, 0.0000001400000000, 0.0000611800000000 ] - [ 0.0000001100000000, -0.0000002400000000, 0.0001436700000000 ] - [ 0.0000001200000000, 0.0000000000000000, 0.0001426300000000 ] - [ 0.0000007500000000, -0.0000001300000000, 0.0001431000000000 ] - [ 0.0000003300000000, -0.0000001300000000, 0.0001430900000000 ] - [ -0.0000039600000000, 0.0000002900000000, -0.0004336200000000 ] - [ 0.0000007500000000, 0.0000002900000000, -0.0004336200000000 ] - [ -0.0000010600000000, -0.0000007400000000, -0.0004290000000000 ] - [ -0.0000010500000000, 0.0000013400000000, -0.0004382300000000 ] - [ -0.0000015800000000, 0.0000001000000000, -0.0002241500000000 ] - [ -0.0000003800000000, 0.0000001200000000, -0.0002241200000000 ] - [ -0.0000007100000000, -0.0000000600000000, -0.0002240900000000 ] - [ -0.0000006800000000, 0.0000002900000000, -0.0002242900000000 ] - [ -0.0000004800000000, -0.0000001900000000, 0.0007216300000000 ] - [ -0.0000004700000000, -0.0000000300000000, 0.0007221600000000 ] - [ 0.0000003300000000, -0.0000001500000000, 0.0007219100000000 ] - [ -0.0000003400000000, -0.0000001300000000, 0.0007219100000000 ] - [ 0.0002311600000000, -0.0000261300000000, -0.0002494300000000 ] - [ -0.0009385600000000, -0.0000031600000000, -0.0002735700000000 ] - [ 0.0059695100000000, -0.0033353200000000, -0.0083321400000000 ] - [ 0.0057197000000000, 0.0031476800000000, 0.0075097100000000 ] - [ 0.0000012700000000, -0.0000001100000000, -0.0003880700000000 ] - [ -0.0000012900000000, -0.0000001100000000, -0.0003881000000000 ] - [ -0.0000001600000000, 0.0000007100000000, -0.0003842500000000 ] - [ -0.0000001800000000, -0.0000009500000000, -0.0003919200000000 ] - [ -0.0000008100000000, 0.0000001600000000, 0.0000032000000000 ] - [ -0.0000010700000000, 0.0000001700000000, 0.0000030600000000 ] - [ -0.0000013100000000, 0.0000000200000000, 0.0000031400000000 ] - [ -0.0000013100000000, 0.0000003100000000, 0.0000032200000000 ] - [ -0.0000007900000000, -0.0000003000000000, 0.0004122900000000 ] - [ -0.0000008200000000, 0.0000005900000000, 0.0004125800000000 ] - [ -0.0000004600000000, 0.0000001400000000, 0.0004124400000000 ] - [ -0.0000000300000000, 0.0000001400000000, 0.0004124400000000 ] - [ -0.0000010000000000, 0.0000001700000000, -0.0003154600000000 ] - [ -0.0000009200000000, 0.0000001700000000, -0.0003155100000000 ] - [ -0.0000021200000000, -0.0000005100000000, -0.0003156000000000 ] - [ -0.0000021200000000, 0.0000008600000000, -0.0003153200000000 ] - [ -0.0000009700000000, -0.0000001000000000, -0.0001666800000000 ] - [ -0.0000005600000000, -0.0000001000000000, -0.0001667500000000 ] - [ -0.0000000500000000, -0.0000006100000000, -0.0001665000000000 ] - [ -0.0000000600000000, 0.0000004400000000, -0.0001668700000000 ] - [ 0.0000042900000000, 0.0000304200000000, 0.0002409800000000 ] - [ 0.0000043800000000, -0.0000308900000000, 0.0001692600000000 ] - [ -0.0001456800000000, -0.0000001100000000, 0.0002041200000000 ] - [ -0.0000487600000000, 0.0000000100000000, 0.0002060100000000 ] - [ -0.0000002100000000, -0.0000001500000000, 0.0004768300000000 ] - [ -0.0000002200000000, -0.0000001200000000, 0.0004776700000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0004773000000000 ] - [ -0.0000001800000000, -0.0000001100000000, 0.0004772300000000 ] - [ -0.0000006300000000, 0.0000006200000000, 0.0003162600000000 ] - [ -0.0000006300000000, -0.0000003900000000, 0.0003167500000000 ] - [ -0.0000011800000000, 0.0000001500000000, 0.0003165000000000 ] - [ -0.0000015000000000, 0.0000001600000000, 0.0003165600000000 ] - [ -0.0000249500000000, -0.0000004100000000, -0.0006273100000000 ] - [ -0.0002362500000000, -0.0000004200000000, -0.0006255700000000 ] - [ -0.0000048200000000, -0.0000117100000000, -0.0006723700000000 ] - [ -0.0000046900000000, 0.0000116200000000, -0.0005808200000000 ] - [ 0.0000080100000000, 0.0000000600000000, -0.0002450700000000 ] - [ 0.0000043200000000, 0.0000003400000000, -0.0002455400000000 ] - [ -0.0000224600000000, -0.0000151900000000, -0.0004039500000000 ] - [ -0.0000219400000000, 0.0000154400000000, -0.0000863900000000 ] - [ -0.0000002200000000, -0.0000005200000000, 0.0003487300000000 ] - [ -0.0000002700000000, 0.0000002800000000, 0.0003536800000000 ] - [ -0.0000006700000000, -0.0000001000000000, 0.0003511800000000 ] - [ 0.0000004400000000, -0.0000001500000000, 0.0003511400000000 ] - [ 0.0059441800000000, 0.0033217600000000, 0.0083908500000000 ] - [ 0.0056951300000000, -0.0031345700000000, -0.0074172300000000 ] - [ -0.0009401500000000, 0.0000032300000000, 0.0003495300000000 ] - [ 0.0002292900000000, 0.0000260800000000, 0.0003255400000000 ] - [ -0.0000130000000000, -0.0000895100000000, 0.0003387500000000 ] - [ -0.0000123500000000, 0.0000898200000000, 0.0002164500000000 ] - [ -0.0001131700000000, -0.0000000700000000, 0.0002775200000000 ] - [ 0.0001426600000000, 0.0000003100000000, 0.0002777400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0001318700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001306300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001306300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001306300000000 ] - [ 0.0000000000000000, 0.0000051600000000, 0.0001569700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001522900000000 ] - [ 0.0000044700000000, -0.0000025800000000, 0.0001569700000000 ] - [ -0.0000044700000000, -0.0000025800000000, 0.0001569700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000215400000000 ] - [ 0.0000000000000000, -0.0001937500000000, 0.0001934000000000 ] - [ 0.0001677900000000, 0.0000968700000000, 0.0001934000000000 ] - [ -0.0001677900000000, 0.0000968700000000, 0.0001934000000000 ] - [ 0.0000000000000000, 0.0000001800000000, 0.0007069700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007069900000000 ] - [ 0.0000001600000000, -0.0000000900000000, 0.0007069700000000 ] - [ -0.0000001600000000, -0.0000000900000000, 0.0007069700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0327492400000000 ] - [ 0.0000000000000000, -0.0047142000000000, -0.0092532500000000 ] - [ 0.0040826200000000, 0.0023571000000000, -0.0092532500000000 ] - [ -0.0040826200000000, 0.0023571000000000, -0.0092532500000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0000958100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000958100000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0000958100000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0000958100000000 ] - [ 0.0000000000000000, 0.0002751500000000, 0.0001005600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000401700000000 ] - [ 0.0002382900000000, -0.0001375800000000, 0.0001005600000000 ] - [ -0.0002382900000000, -0.0001375800000000, 0.0001005600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001057600000000 ] - [ 0.0000000000000000, -0.0000030100000000, -0.0001036200000000 ] - [ 0.0000026000000000, 0.0000015000000000, -0.0001036200000000 ] - [ -0.0000026000000000, 0.0000015000000000, -0.0001036200000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0002621500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002611000000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0002621500000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0002621500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002799100000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002755300000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002755300000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002755300000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0002436700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002431200000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0002436700000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0002436700000000 ] - [ -0.0000010800000000, -0.0000006300000000, -0.0000674600000000 ] - [ 0.0000010800000000, -0.0000006300000000, -0.0000674600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000673800000000 ] - [ 0.0000000000000000, 0.0000012500000000, -0.0000674600000000 ] - [ 0.0000003800000000, 0.0000002200000000, 0.0000144300000000 ] - [ -0.0000003800000000, 0.0000002200000000, 0.0000144300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000147100000000 ] - [ 0.0000000000000000, -0.0000004400000000, 0.0000144300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005660100000000 ] - [ 0.0000000000000000, -0.0000007400000000, -0.0005542800000000 ] - [ 0.0000006400000000, 0.0000003700000000, -0.0005542800000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0005542800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003499900000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0003485100000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0003485100000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0003485100000000 ] - [ -0.0000002700000000, -0.0000001500000000, 0.0005933400000000 ] - [ 0.0000002700000000, -0.0000001500000000, 0.0005933400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005941300000000 ] - [ 0.0000000000000000, 0.0000003100000000, 0.0005933400000000 ] - [ 0.0000000000000000, -0.0069879900000000, 0.0087124400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027037800000000 ] - [ -0.0060517800000000, 0.0034939900000000, 0.0087124400000000 ] - [ 0.0060517800000000, 0.0034939900000000, 0.0087124400000000 ] - [ 0.0000000000000000, 0.0000005700000000, -0.0005108700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005073200000000 ] - [ 0.0000004900000000, -0.0000002800000000, -0.0005108700000000 ] - [ -0.0000004900000000, -0.0000002800000000, -0.0005108700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001195700000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0001201700000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0001201700000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0001201700000000 ] - [ -0.0000001400000000, -0.0000000800000000, 0.0002847300000000 ] - [ 0.0000001400000000, -0.0000000800000000, 0.0002847300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002852900000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0002847300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004371800000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0004388900000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0004388900000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0004388900000000 ] - [ 0.0000000000000000, 0.0000003100000000, -0.0002898800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002902600000000 ] - [ 0.0000002700000000, -0.0000001500000000, -0.0002898800000000 ] - [ -0.0000002700000000, -0.0000001500000000, -0.0002898800000000 ] - [ -0.0000134300000000, -0.0000077500000000, 0.0002233600000000 ] - [ 0.0000134300000000, -0.0000077500000000, 0.0002233600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001204700000000 ] - [ 0.0000000000000000, 0.0000155100000000, 0.0002233600000000 ] - [ -0.0000004300000000, -0.0000002500000000, 0.0003486800000000 ] - [ 0.0000004300000000, -0.0000002500000000, 0.0003486800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003493500000000 ] - [ 0.0000000000000000, 0.0000005000000000, 0.0003486800000000 ] - [ -0.0000002500000000, -0.0000001400000000, 0.0001876900000000 ] - [ 0.0000002500000000, -0.0000001400000000, 0.0001876900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001873700000000 ] - [ 0.0000000000000000, 0.0000002900000000, 0.0001876900000000 ] - [ 0.0000000000000000, 0.0000021800000000, -0.0006087100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009394200000000 ] - [ 0.0000018900000000, -0.0000010900000000, -0.0006087100000000 ] - [ -0.0000018900000000, -0.0000010900000000, -0.0006087100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002454700000000 ] - [ 0.0000000000000000, 0.0000576000000000, -0.0004136300000000 ] - [ -0.0000498800000000, -0.0000288000000000, -0.0004136300000000 ] - [ 0.0000498800000000, -0.0000288000000000, -0.0004136300000000 ] - [ -0.0000013200000000, -0.0000007600000000, 0.0002231500000000 ] - [ 0.0000013200000000, -0.0000007600000000, 0.0002231500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002257800000000 ] - [ 0.0000000000000000, 0.0000015200000000, 0.0002231500000000 ] - [ 0.0062285800000000, 0.0035960700000000, 0.0094154300000000 ] - [ -0.0062285800000000, 0.0035960700000000, 0.0094154300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033137500000000 ] - [ 0.0000000000000000, -0.0071921400000000, 0.0094154300000000 ] - [ 0.0000937800000000, 0.0000541400000000, 0.0001400500000000 ] - [ -0.0000937800000000, 0.0000541400000000, 0.0001400500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001636400000000 ] - [ 0.0000000000000000, -0.0001082800000000, 0.0001400500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0003737100000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0003721700000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0003721700000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0003721700000000 ] - [ 0.0000000000000000, -0.0000052200000000, -0.0003511700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003464600000000 ] - [ -0.0000045200000000, 0.0000026100000000, -0.0003511700000000 ] - [ 0.0000045200000000, 0.0000026100000000, -0.0003511700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002323400000000 ] - [ 0.0000000000000000, 0.0001961700000000, -0.0004446100000000 ] - [ -0.0001698900000000, -0.0000980800000000, -0.0004446100000000 ] - [ 0.0001698900000000, -0.0000980800000000, -0.0004446100000000 ] - [ 0.0000000000000000, -0.0000001900000000, 0.0002042200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002042100000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0002042200000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0002042200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0328930700000000 ] - [ 0.0000000000000000, 0.0047142500000000, 0.0093091800000000 ] - [ -0.0040826600000000, -0.0023571200000000, 0.0093091800000000 ] - [ 0.0040826600000000, -0.0023571200000000, 0.0093091800000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0004074000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004073600000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0004074000000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0004074000000000 ] - [ 0.0000000000000000, -0.0002732200000000, -0.0004945400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003560000000000 ] - [ -0.0002366200000000, 0.0001366100000000, -0.0004945400000000 ] - [ 0.0002366200000000, 0.0001366100000000, -0.0004945400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006062300000000 ] - [ 0.0000000000000000, 0.0000029700000000, -0.0006081700000000 ] - [ -0.0000025700000000, -0.0000014800000000, -0.0006081700000000 ] - [ 0.0000025700000000, -0.0000014800000000, -0.0006081700000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002414400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002403900000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0002414400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0002414400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002306600000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0002272500000000 ] - [ -0.0000000300000000, -0.0000000100000000, -0.0002272500000000 ] - [ 0.0000000300000000, -0.0000000100000000, -0.0002272500000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0000047100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000041800000000 ] - [ -0.0000001300000000, 0.0000000800000000, 0.0000047100000000 ] - [ 0.0000001300000000, 0.0000000800000000, 0.0000047100000000 ] - [ 0.0000010700000000, 0.0000006200000000, 0.0001850800000000 ] - [ -0.0000010700000000, 0.0000006200000000, 0.0001850800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001850800000000 ] - [ 0.0000000000000000, -0.0000012400000000, 0.0001850800000000 ] - [ -0.0000003600000000, -0.0000002100000000, 0.0002675600000000 ] - [ 0.0000003600000000, -0.0000002100000000, 0.0002675600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002672900000000 ] - [ 0.0000000000000000, 0.0000004200000000, 0.0002675600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002980000000000 ] - [ 0.0000000000000000, 0.0000007300000000, -0.0003098800000000 ] - [ -0.0000006400000000, -0.0000003700000000, -0.0003098800000000 ] - [ 0.0000006400000000, -0.0000003700000000, -0.0003098800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000950300000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0000965200000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0000965200000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0000965200000000 ] - [ 0.0000002700000000, 0.0000001600000000, 0.0008459700000000 ] - [ -0.0000002700000000, 0.0000001600000000, 0.0008459700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008451800000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0008459700000000 ] - [ 0.0000000000000000, 0.0072166000000000, -0.0093442600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032430300000000 ] - [ 0.0062497600000000, -0.0036083000000000, -0.0093442600000000 ] - [ -0.0062497600000000, -0.0036083000000000, -0.0093442600000000 ] - [ 0.0000000000000000, -0.0000005300000000, -0.0002608500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002644500000000 ] - [ -0.0000004600000000, 0.0000002600000000, -0.0002608500000000 ] - [ 0.0000004600000000, 0.0000002600000000, -0.0002608500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001290300000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0001297400000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0001297400000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0001297400000000 ] - [ 0.0000001500000000, 0.0000000900000000, 0.0005375100000000 ] - [ -0.0000001500000000, 0.0000000900000000, 0.0005375100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005369500000000 ] - [ 0.0000000000000000, -0.0000001700000000, 0.0005375100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001893300000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0001877600000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0001877600000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0001877600000000 ] - [ 0.0000000000000000, -0.0000002900000000, -0.0000404600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000401100000000 ] - [ -0.0000002500000000, 0.0000001500000000, -0.0000404600000000 ] - [ 0.0000002500000000, 0.0000001500000000, -0.0000404600000000 ] - [ 0.0000130400000000, 0.0000075300000000, 0.0001829700000000 ] - [ -0.0000130400000000, 0.0000075300000000, 0.0001829700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005219000000000 ] - [ 0.0000000000000000, -0.0000150600000000, 0.0001829700000000 ] - [ 0.0000004300000000, 0.0000002500000000, 0.0006022000000000 ] - [ -0.0000004300000000, 0.0000002500000000, 0.0006022000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006015700000000 ] - [ 0.0000000000000000, -0.0000005000000000, 0.0006022000000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0004415300000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0004415300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004419300000000 ] - [ 0.0000000000000000, -0.0000003000000000, 0.0004415300000000 ] - [ 0.0000000000000000, -0.0000024600000000, -0.0006404800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003051000000000 ] - [ -0.0000021300000000, 0.0000012300000000, -0.0006404800000000 ] - [ 0.0000021300000000, 0.0000012300000000, -0.0006404800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002391900000000 ] - [ 0.0000000000000000, -0.0000567300000000, -0.0000716800000000 ] - [ 0.0000491300000000, 0.0000283700000000, -0.0000716800000000 ] - [ -0.0000491300000000, 0.0000283700000000, -0.0000716800000000 ] - [ 0.0000013500000000, 0.0000007800000000, 0.0004767500000000 ] - [ -0.0000013500000000, 0.0000007800000000, 0.0004767500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004741300000000 ] - [ 0.0000000000000000, -0.0000015600000000, 0.0004767500000000 ] - [ -0.0060311500000000, -0.0034820900000000, -0.0086321600000000 ] - [ 0.0060311500000000, -0.0034820900000000, -0.0086321600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026228000000000 ] - [ 0.0000000000000000, 0.0069641800000000, -0.0086321600000000 ] - [ -0.0000943100000000, -0.0000544500000000, 0.0004101800000000 ] - [ 0.0000943100000000, -0.0000544500000000, 0.0004101800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003853300000000 ] - [ 0.0000000000000000, 0.0001089100000000, 0.0004101800000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002778600000000, -0.0000004400000000, -0.0001197200000000 ] - [ 0.0002582400000000, 0.0000005900000000, -0.0001204000000000 ] - [ 0.0000248400000000, -0.0001754100000000, -0.0000570900000000 ] - [ 0.0000266200000000, 0.0001751200000000, -0.0001833100000000 ] - [ -0.0000014700000000, -0.0000000300000000, -0.0000966700000000 ] - [ 0.0000012000000000, 0.0000000000000000, -0.0000966500000000 ] - [ 0.0000017300000000, 0.0000003700000000, -0.0000967100000000 ] - [ 0.0000017900000000, -0.0000003100000000, -0.0000965900000000 ] - [ -0.0000016600000000, -0.0000000900000000, -0.0001257400000000 ] - [ -0.0000006300000000, -0.0000000700000000, -0.0001257600000000 ] - [ -0.0000007500000000, -0.0000006100000000, -0.0001256400000000 ] - [ -0.0000007100000000, 0.0000004800000000, -0.0001259200000000 ] - [ 0.0000004500000000, -0.0000000900000000, 0.0004547000000000 ] - [ -0.0000007400000000, -0.0000001300000000, 0.0004547100000000 ] - [ -0.0000000200000000, 0.0000003100000000, 0.0004546800000000 ] - [ -0.0000001000000000, -0.0000004600000000, 0.0004546800000000 ] - [ -0.0000007500000000, 0.0000000300000000, 0.0000276000000000 ] - [ -0.0000001900000000, 0.0000000200000000, 0.0000276000000000 ] - [ 0.0000000300000000, -0.0000004600000000, 0.0000275200000000 ] - [ -0.0000000400000000, 0.0000004400000000, 0.0000277000000000 ] - [ -0.0337117600000000, -0.0000007600000000, -0.0001435400000000 ] - [ 0.0114386600000000, 0.0000009100000000, -0.0001557200000000 ] - [ 0.0003803400000000, -0.0063844300000000, -0.0042383900000000 ] - [ 0.0003800400000000, 0.0063832400000000, 0.0039281200000000 ] - [ -0.0000078400000000, -0.0000000800000000, -0.0001963800000000 ] - [ 0.0000082700000000, -0.0000000700000000, -0.0001963500000000 ] - [ -0.0000003100000000, -0.0000050000000000, -0.0001989500000000 ] - [ -0.0000002400000000, 0.0000049100000000, -0.0001936900000000 ] - [ -0.0002778800000000, -0.0000001100000000, -0.0003557100000000 ] - [ 0.0002581700000000, 0.0000000500000000, -0.0003554600000000 ] - [ 0.0000255500000000, -0.0001753200000000, -0.0001184300000000 ] - [ 0.0000259000000000, 0.0001752100000000, -0.0005922300000000 ] - [ -0.0000077500000000, -0.0000000900000000, 0.0000107200000000 ] - [ 0.0000083500000000, -0.0000000800000000, 0.0000106900000000 ] - [ -0.0000002400000000, -0.0000050600000000, 0.0000080400000000 ] - [ -0.0000002600000000, 0.0000049200000000, 0.0000133400000000 ] - [ -0.0000008000000000, 0.0000000100000000, 0.0000251500000000 ] - [ -0.0000002100000000, -0.0000000100000000, 0.0000251800000000 ] - [ 0.0000000500000000, -0.0000004600000000, 0.0000254000000000 ] - [ -0.0000000100000000, 0.0000004500000000, 0.0000249200000000 ] - [ 0.0000086600000000, -0.0000000100000000, -0.0001206800000000 ] - [ 0.0000051600000000, -0.0000003000000000, -0.0001211600000000 ] - [ -0.0000212600000000, -0.0000154900000000, 0.0000381600000000 ] - [ -0.0000218000000000, 0.0000153500000000, -0.0002798100000000 ] - [ -0.0000043500000000, -0.0000983000000000, 0.0000585700000000 ] - [ -0.0000045500000000, 0.0000986400000000, 0.0000634100000000 ] - [ -0.0001749900000000, 0.0000001700000000, 0.0000608400000000 ] - [ 0.0002032200000000, 0.0000000600000000, 0.0000611400000000 ] - [ 0.0058611700000000, -0.0032823900000000, 0.0081847800000000 ] - [ 0.0056118200000000, 0.0030947300000000, -0.0076227000000000 ] - [ 0.0002147400000000, -0.0000260200000000, 0.0001196900000000 ] - [ -0.0009368000000000, -0.0000033100000000, 0.0001438100000000 ] - [ -0.0000003400000000, 0.0000002800000000, -0.0004331600000000 ] - [ -0.0000001800000000, 0.0000002900000000, -0.0004331200000000 ] - [ -0.0000004100000000, 0.0000003400000000, -0.0004335800000000 ] - [ -0.0000004000000000, 0.0000002800000000, -0.0004327000000000 ] - [ 0.0000001000000000, 0.0000001000000000, -0.0002235400000000 ] - [ -0.0000002800000000, 0.0000001100000000, -0.0002235400000000 ] - [ -0.0000006600000000, 0.0000005600000000, -0.0002237400000000 ] - [ -0.0000006200000000, -0.0000003100000000, -0.0002234400000000 ] - [ 0.0000000100000000, -0.0000006200000000, 0.0007214500000000 ] - [ -0.0000000100000000, 0.0000003900000000, 0.0007218800000000 ] - [ -0.0000008900000000, -0.0000001500000000, 0.0007216800000000 ] - [ -0.0000005100000000, -0.0000001200000000, 0.0007217000000000 ] - [ -0.0000008000000000, -0.0000000600000000, -0.0002723600000000 ] - [ 0.0000004300000000, -0.0000000800000000, -0.0002723900000000 ] - [ 0.0000001000000000, -0.0000002300000000, -0.0002725400000000 ] - [ 0.0000000800000000, 0.0000001300000000, -0.0002722200000000 ] - [ -0.0000299300000000, -0.0000002400000000, -0.0003878300000000 ] - [ -0.0000824500000000, -0.0000000600000000, -0.0003876400000000 ] - [ 0.0000186200000000, 0.0000586200000000, -0.0006412700000000 ] - [ 0.0000188600000000, -0.0000582000000000, -0.0001346100000000 ] - [ 0.0000009100000000, 0.0000001600000000, 0.0000037700000000 ] - [ -0.0000017000000000, 0.0000001700000000, 0.0000036500000000 ] - [ -0.0000005600000000, 0.0000010100000000, -0.0000001300000000 ] - [ -0.0000005500000000, -0.0000006700000000, 0.0000076200000000 ] - [ -0.0000001800000000, 0.0000002500000000, 0.0004128800000000 ] - [ -0.0000002000000000, 0.0000000200000000, 0.0004119000000000 ] - [ 0.0000000300000000, 0.0000001400000000, 0.0004123900000000 ] - [ 0.0000004700000000, 0.0000001400000000, 0.0004123700000000 ] - [ 0.0002298200000000, 0.0000262500000000, -0.0002913700000000 ] - [ -0.0009377100000000, 0.0000032700000000, -0.0003154800000000 ] - [ 0.0057224200000000, -0.0031498500000000, 0.0074816000000000 ] - [ 0.0059725500000000, 0.0033380300000000, -0.0083881500000000 ] - [ -0.0000003000000000, -0.0000001000000000, -0.0001661400000000 ] - [ -0.0000002100000000, -0.0000001000000000, -0.0001661800000000 ] - [ -0.0000014000000000, -0.0000007800000000, -0.0001659600000000 ] - [ -0.0000014000000000, 0.0000006100000000, -0.0001662800000000 ] - [ -0.0000000400000000, 0.0000012300000000, 0.0002018200000000 ] - [ -0.0000000500000000, -0.0000014800000000, 0.0002074800000000 ] - [ 0.0000022900000000, -0.0000001200000000, 0.0002046500000000 ] - [ -0.0000022300000000, -0.0000001300000000, 0.0002047000000000 ] - [ 0.0000004500000000, -0.0000003900000000, 0.0004817200000000 ] - [ 0.0000004600000000, 0.0000001200000000, 0.0004725400000000 ] - [ -0.0000000100000000, -0.0000001300000000, 0.0004771500000000 ] - [ -0.0000017900000000, -0.0000001200000000, 0.0004771600000000 ] - [ 0.0000040400000000, -0.0000306000000000, 0.0003523400000000 ] - [ 0.0000041500000000, 0.0000310700000000, 0.0002809400000000 ] - [ -0.0000493400000000, 0.0000000200000000, 0.0003174800000000 ] - [ -0.0001465800000000, 0.0000001500000000, 0.0003156900000000 ] - [ 0.0000000500000000, -0.0000002500000000, -0.0006254600000000 ] - [ 0.0000000900000000, -0.0000002500000000, -0.0006254300000000 ] - [ 0.0000012800000000, 0.0000004200000000, -0.0006254500000000 ] - [ 0.0000012900000000, -0.0000009400000000, -0.0006254800000000 ] - [ -0.0000017000000000, 0.0000001500000000, -0.0002445300000000 ] - [ -0.0000006800000000, 0.0000001600000000, -0.0002445000000000 ] - [ 0.0000000200000000, -0.0000008300000000, -0.0002362200000000 ] - [ -0.0000000200000000, 0.0000011500000000, -0.0002528000000000 ] - [ -0.0000000200000000, -0.0000000800000000, 0.0003506700000000 ] - [ -0.0000000600000000, -0.0000001600000000, 0.0003516600000000 ] - [ 0.0000000100000000, -0.0000001100000000, 0.0003511500000000 ] - [ 0.0000001700000000, -0.0000001500000000, 0.0003511200000000 ] - [ -0.0000007500000000, 0.0000002000000000, 0.0003485200000000 ] - [ -0.0000007700000000, 0.0000000700000000, 0.0003490500000000 ] - [ -0.0000006500000000, 0.0000001400000000, 0.0003487600000000 ] - [ 0.0000000700000000, 0.0000001400000000, 0.0003487800000000 ] - [ -0.0000006200000000, 0.0000005800000000, 0.0002771400000000 ] - [ -0.0000006400000000, -0.0000003100000000, 0.0002774200000000 ] - [ 0.0000001500000000, 0.0000001300000000, 0.0002773800000000 ] - [ -0.0000002700000000, 0.0000001200000000, 0.0002773200000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0002746700000000, 0.0001765000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000361400000000 ] - [ -0.0002378700000000, 0.0001373300000000, 0.0001765000000000 ] - [ 0.0002378700000000, 0.0001373300000000, 0.0001765000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001567600000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0001557200000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0001557200000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0001557200000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0001253300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001252500000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0001253300000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0001253300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007099500000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0007062100000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0007062100000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0007062100000000 ] - [ 0.0000000000000000, -0.0000002700000000, 0.0002799800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002799600000000 ] - [ -0.0000002300000000, 0.0000001400000000, 0.0002799800000000 ] - [ 0.0000002300000000, 0.0000001400000000, 0.0002799800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0330532400000000 ] - [ 0.0000000000000000, 0.0047152800000000, -0.0094284900000000 ] - [ -0.0040835500000000, -0.0023576400000000, -0.0094284900000000 ] - [ 0.0040835500000000, -0.0023576400000000, -0.0094284900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000538000000000 ] - [ 0.0000000000000000, 0.0000030200000000, 0.0000544700000000 ] - [ -0.0000026100000000, -0.0000015100000000, 0.0000544700000000 ] - [ 0.0000026100000000, -0.0000015100000000, 0.0000544700000000 ] - [ 0.0000000000000000, -0.0000740200000000, -0.0000588700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001985300000000 ] - [ -0.0000641000000000, 0.0000370100000000, -0.0000588700000000 ] - [ 0.0000641000000000, 0.0000370100000000, -0.0000588700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002593100000000 ] - [ 0.0000000000000000, 0.0000029600000000, 0.0002620700000000 ] - [ -0.0000025600000000, -0.0000014800000000, 0.0002620700000000 ] - [ 0.0000025600000000, -0.0000014800000000, 0.0002620700000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0002751100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002751000000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0002751100000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0002751100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001208300000000 ] - [ 0.0000000000000000, -0.0000574700000000, -0.0002894000000000 ] - [ 0.0000497700000000, 0.0000287400000000, -0.0002894000000000 ] - [ -0.0000497700000000, 0.0000287400000000, -0.0002894000000000 ] - [ -0.0000704000000000, 0.0000406400000000, -0.0000570800000000 ] - [ 0.0000704000000000, 0.0000406400000000, -0.0000570800000000 ] - [ 0.0000000000000000, -0.0000812900000000, -0.0000570800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001064100000000 ] - [ 0.0061455300000000, -0.0035481200000000, 0.0091980200000000 ] - [ -0.0061455300000000, -0.0035481200000000, 0.0091980200000000 ] - [ 0.0000000000000000, 0.0070962500000000, 0.0091980200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030882600000000 ] - [ 0.0000000000000000, -0.0000005500000000, -0.0005553300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005547100000000 ] - [ -0.0000004800000000, 0.0000002800000000, -0.0005553300000000 ] - [ 0.0000004800000000, 0.0000002800000000, -0.0005553300000000 ] - [ 0.0000000000000000, -0.0000001600000000, -0.0003469600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003464200000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0003469600000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0003469600000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0005941200000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0005941200000000 ] - [ 0.0000000000000000, -0.0000003000000000, 0.0005941200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005937600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003958000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003943600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003943600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003943600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005182600000000 ] - [ 0.0000000000000000, -0.0000120800000000, -0.0003982300000000 ] - [ 0.0000104600000000, 0.0000060400000000, -0.0003982300000000 ] - [ -0.0000104600000000, 0.0000060400000000, -0.0003982300000000 ] - [ 0.0000000000000000, -0.0000005200000000, -0.0001191200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001155200000000 ] - [ -0.0000004500000000, 0.0000002600000000, -0.0001191200000000 ] - [ 0.0000004500000000, 0.0000002600000000, -0.0001191200000000 ] - [ 0.0000003600000000, -0.0000002100000000, 0.0002856000000000 ] - [ -0.0000003600000000, -0.0000002100000000, 0.0002856000000000 ] - [ 0.0000000000000000, 0.0000004200000000, 0.0002856000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002858300000000 ] - [ 0.0000000000000000, 0.0070032900000000, 0.0086743800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026430600000000 ] - [ 0.0060650300000000, -0.0035016400000000, 0.0086743800000000 ] - [ -0.0060650300000000, -0.0035016400000000, 0.0086743800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002879900000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0002895500000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0002895500000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0002895500000000 ] - [ 0.0000002000000000, -0.0000001100000000, 0.0000767800000000 ] - [ -0.0000002000000000, -0.0000001100000000, 0.0000767800000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0000767800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000789700000000 ] - [ -0.0000010600000000, 0.0000006100000000, 0.0003501900000000 ] - [ 0.0000010600000000, 0.0000006100000000, 0.0003501900000000 ] - [ 0.0000000000000000, -0.0000012300000000, 0.0003501900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003502800000000 ] - [ -0.0000134900000000, 0.0000077900000000, 0.0003367000000000 ] - [ 0.0000134900000000, 0.0000077900000000, 0.0003367000000000 ] - [ 0.0000000000000000, -0.0000155700000000, 0.0003367000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000061000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007492900000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0007483500000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0007483500000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0007483500000000 ] - [ 0.0000000000000000, -0.0000014000000000, -0.0003644800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003701500000000 ] - [ -0.0000012100000000, 0.0000007000000000, -0.0003644800000000 ] - [ 0.0000012100000000, 0.0000007000000000, -0.0003644800000000 ] - [ -0.0000004500000000, 0.0000002600000000, 0.0002242300000000 ] - [ 0.0000004500000000, 0.0000002600000000, 0.0002242300000000 ] - [ 0.0000000000000000, -0.0000005200000000, 0.0002242300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002248800000000 ] - [ -0.0000002900000000, 0.0000001700000000, 0.0002212100000000 ] - [ 0.0000002900000000, 0.0000001700000000, 0.0002212100000000 ] - [ 0.0000000000000000, -0.0000003400000000, 0.0002212100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002220600000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0001500200000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0001500200000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0001500200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001506000000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0002726400000000, -0.0004158500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002777400000000 ] - [ 0.0002361200000000, -0.0001363200000000, -0.0004158500000000 ] - [ -0.0002361200000000, -0.0001363200000000, -0.0004158500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003494800000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0003488200000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0003488200000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0003488200000000 ] - [ 0.0000000000000000, -0.0000001400000000, -0.0003755700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003754700000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0003755700000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0003755700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002010100000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0002050900000000 ] - [ 0.0000000600000000, 0.0000000400000000, 0.0002050900000000 ] - [ -0.0000000600000000, 0.0000000400000000, 0.0002050900000000 ] - [ 0.0000000000000000, 0.0000002700000000, -0.0002235900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002235300000000 ] - [ 0.0000002300000000, -0.0000001300000000, -0.0002235900000000 ] - [ -0.0000002300000000, -0.0000001300000000, -0.0002235900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0327165800000000 ] - [ 0.0000000000000000, -0.0047154500000000, 0.0091169200000000 ] - [ 0.0040837000000000, 0.0023577200000000, 0.0091169200000000 ] - [ -0.0040837000000000, 0.0023577200000000, 0.0091169200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004478200000000 ] - [ 0.0000000000000000, -0.0000029700000000, -0.0004472300000000 ] - [ 0.0000025700000000, 0.0000014800000000, -0.0004472300000000 ] - [ -0.0000025700000000, 0.0000014800000000, -0.0004472300000000 ] - [ 0.0000000000000000, 0.0000715100000000, -0.0006514400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005129400000000 ] - [ 0.0000619300000000, -0.0000357500000000, -0.0006514400000000 ] - [ -0.0000619300000000, -0.0000357500000000, -0.0006514400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002374900000000 ] - [ 0.0000000000000000, -0.0000029700000000, -0.0002401300000000 ] - [ 0.0000025700000000, 0.0000014900000000, -0.0002401300000000 ] - [ -0.0000025700000000, 0.0000014900000000, -0.0002401300000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0002250000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002249700000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0002250000000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0002250000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001185800000000 ] - [ 0.0000000000000000, 0.0000566000000000, 0.0000492800000000 ] - [ -0.0000490200000000, -0.0000283000000000, 0.0000492800000000 ] - [ 0.0000490200000000, -0.0000283000000000, 0.0000492800000000 ] - [ 0.0000698600000000, -0.0000403300000000, 0.0001772100000000 ] - [ -0.0000698600000000, -0.0000403300000000, 0.0001772100000000 ] - [ 0.0000000000000000, 0.0000806700000000, 0.0001772100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002277600000000 ] - [ -0.0059481700000000, 0.0034341800000000, -0.0088238100000000 ] - [ 0.0059481700000000, 0.0034341800000000, -0.0088238100000000 ] - [ 0.0000000000000000, -0.0068683500000000, -0.0088238100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028059700000000 ] - [ 0.0000000000000000, 0.0000005400000000, -0.0003091800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003098400000000 ] - [ 0.0000004600000000, -0.0000002700000000, -0.0003091800000000 ] - [ -0.0000004600000000, -0.0000002700000000, -0.0003091800000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0000986900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000991800000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0000986900000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0000986900000000 ] - [ 0.0000002700000000, -0.0000001600000000, 0.0008478600000000 ] - [ -0.0000002700000000, -0.0000001600000000, 0.0008478600000000 ] - [ 0.0000000000000000, 0.0000003200000000, 0.0008478600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008482000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001471300000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0001485700000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0001485700000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0001485700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002558700000000 ] - [ 0.0000000000000000, 0.0000126200000000, -0.0003734800000000 ] - [ -0.0000109300000000, -0.0000063100000000, -0.0003734800000000 ] - [ 0.0000109300000000, -0.0000063100000000, -0.0003734800000000 ] - [ 0.0000000000000000, 0.0000004800000000, 0.0001280900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001243800000000 ] - [ 0.0000004200000000, -0.0000002400000000, 0.0001280900000000 ] - [ -0.0000004200000000, -0.0000002400000000, 0.0001280900000000 ] - [ -0.0000003500000000, 0.0000002000000000, 0.0005384700000000 ] - [ 0.0000003500000000, 0.0000002000000000, 0.0005384700000000 ] - [ 0.0000000000000000, -0.0000004000000000, 0.0005384700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005382000000000 ] - [ 0.0000000000000000, -0.0072325200000000, -0.0093913100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032674600000000 ] - [ -0.0062635400000000, 0.0036162600000000, -0.0093913100000000 ] - [ 0.0062635400000000, 0.0036162600000000, -0.0093913100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000427700000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0000412600000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0000412600000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0000412600000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0003310000000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0003310000000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0003310000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003288900000000 ] - [ 0.0000010600000000, -0.0000006100000000, 0.0006031200000000 ] - [ -0.0000010600000000, -0.0000006100000000, 0.0006031200000000 ] - [ 0.0000000000000000, 0.0000012200000000, 0.0006031200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006031600000000 ] - [ 0.0000131700000000, -0.0000076000000000, 0.0002964400000000 ] - [ -0.0000131700000000, -0.0000076000000000, 0.0002964400000000 ] - [ 0.0000000000000000, 0.0000152100000000, 0.0002964400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006344400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004999100000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0005008100000000 ] - [ 0.0000000600000000, 0.0000000400000000, -0.0005008100000000 ] - [ -0.0000000600000000, 0.0000000400000000, -0.0005008100000000 ] - [ 0.0000000000000000, 0.0000013900000000, -0.0001221500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001165600000000 ] - [ 0.0000012100000000, -0.0000007000000000, -0.0001221500000000 ] - [ -0.0000012100000000, -0.0000007000000000, -0.0001221500000000 ] - [ 0.0000004700000000, -0.0000002700000000, 0.0004774500000000 ] - [ -0.0000004700000000, -0.0000002700000000, 0.0004774500000000 ] - [ 0.0000000000000000, 0.0000005400000000, 0.0004774500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004767900000000 ] - [ 0.0000002900000000, -0.0000001700000000, 0.0004750400000000 ] - [ -0.0000002900000000, -0.0000001700000000, 0.0004750400000000 ] - [ 0.0000000000000000, 0.0000003300000000, 0.0004750400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004742400000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0004031000000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0004031000000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0004031000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004025100000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000009800000000, 0.0000000200000000, -0.0001196200000000 ] - [ -0.0000003200000000, 0.0000000100000000, -0.0001196200000000 ] - [ -0.0000001900000000, -0.0000005000000000, -0.0001193600000000 ] - [ -0.0000001300000000, 0.0000004200000000, -0.0001198800000000 ] - [ 0.0000013300000000, -0.0000000400000000, -0.0000962600000000 ] - [ -0.0000003500000000, -0.0000000100000000, -0.0000962500000000 ] - [ -0.0000004500000000, -0.0000000100000000, -0.0000961100000000 ] - [ -0.0000004100000000, 0.0000000600000000, -0.0000963600000000 ] - [ 0.0000084300000000, -0.0000000700000000, -0.0001253200000000 ] - [ -0.0000109400000000, -0.0000000400000000, -0.0001253900000000 ] - [ -0.0000007400000000, 0.0000051900000000, -0.0001280700000000 ] - [ -0.0000006800000000, -0.0000053700000000, -0.0001227200000000 ] - [ 0.0000005500000000, -0.0000001400000000, 0.0004550700000000 ] - [ -0.0000008700000000, -0.0000001100000000, 0.0004551000000000 ] - [ -0.0000001700000000, 0.0000003100000000, 0.0004550700000000 ] - [ -0.0000002100000000, -0.0000004700000000, 0.0004550800000000 ] - [ -0.0002777800000000, -0.0000000900000000, 0.0000278500000000 ] - [ 0.0002579700000000, 0.0000001100000000, 0.0000280600000000 ] - [ 0.0000253600000000, -0.0001752000000000, 0.0002656200000000 ] - [ 0.0000256200000000, 0.0001750500000000, -0.0002092200000000 ] - [ -0.0000080100000000, -0.0000000100000000, -0.0001548100000000 ] - [ 0.0000081800000000, -0.0000000400000000, -0.0001548400000000 ] - [ -0.0000003800000000, -0.0000050500000000, -0.0001574300000000 ] - [ -0.0000004200000000, 0.0000048900000000, -0.0001521300000000 ] - [ -0.0336912100000000, -0.0000006900000000, -0.0002318100000000 ] - [ 0.0114390200000000, 0.0000008400000000, -0.0001963800000000 ] - [ 0.0003801900000000, -0.0063846800000000, -0.0042791700000000 ] - [ 0.0003799500000000, 0.0063835800000000, 0.0038875600000000 ] - [ -0.0002781700000000, -0.0000004700000000, -0.0003548600000000 ] - [ 0.0002582200000000, 0.0000005300000000, -0.0003554700000000 ] - [ 0.0000247500000000, -0.0001754600000000, -0.0002921300000000 ] - [ 0.0000265100000000, 0.0001753000000000, -0.0004184400000000 ] - [ 0.0000002900000000, -0.0000000600000000, 0.0000111500000000 ] - [ -0.0000008300000000, -0.0000000800000000, 0.0000111200000000 ] - [ -0.0000001900000000, 0.0000002800000000, 0.0000110800000000 ] - [ -0.0000002000000000, -0.0000004200000000, 0.0000111100000000 ] - [ -0.0000002600000000, 0.0000000100000000, 0.0000255900000000 ] - [ 0.0000003200000000, -0.0000000100000000, 0.0000256100000000 ] - [ -0.0000004500000000, 0.0000001500000000, 0.0000256100000000 ] - [ -0.0000005400000000, -0.0000001500000000, 0.0000256000000000 ] - [ -0.0000004300000000, -0.0000001200000000, -0.0001206200000000 ] - [ -0.0000003500000000, -0.0000001100000000, -0.0001206200000000 ] - [ -0.0000015400000000, -0.0000008000000000, -0.0001204300000000 ] - [ -0.0000015200000000, 0.0000005900000000, -0.0001208000000000 ] - [ 0.0000039100000000, -0.0000306300000000, 0.0000975000000000 ] - [ 0.0000040300000000, 0.0000311400000000, 0.0000261200000000 ] - [ -0.0000495300000000, -0.0000000200000000, 0.0000626700000000 ] - [ -0.0001469600000000, 0.0000001300000000, 0.0000608500000000 ] - [ 0.0000003100000000, -0.0000004100000000, 0.0001481100000000 ] - [ 0.0000003500000000, 0.0000001500000000, 0.0001388800000000 ] - [ -0.0000001600000000, -0.0000001500000000, 0.0001434500000000 ] - [ -0.0000019100000000, -0.0000001300000000, 0.0001434600000000 ] - [ -0.0000000400000000, 0.0000002900000000, -0.0004327900000000 ] - [ 0.0000004900000000, 0.0000003000000000, -0.0004327400000000 ] - [ -0.0000002100000000, 0.0000003900000000, -0.0004326000000000 ] - [ -0.0000002000000000, 0.0000002200000000, -0.0004329500000000 ] - [ -0.0000015200000000, 0.0000001000000000, -0.0002232400000000 ] - [ -0.0000011100000000, 0.0000001100000000, -0.0002232600000000 ] - [ -0.0000006400000000, -0.0000003900000000, -0.0002235200000000 ] - [ -0.0000006100000000, 0.0000006300000000, -0.0002230800000000 ] - [ -0.0000002700000000, 0.0000003200000000, 0.0007220600000000 ] - [ -0.0000003000000000, -0.0000005700000000, 0.0007223700000000 ] - [ 0.0000004500000000, -0.0000001500000000, 0.0007222300000000 ] - [ 0.0000000700000000, -0.0000001200000000, 0.0007222100000000 ] - [ -0.0000289700000000, -0.0000001800000000, -0.0002724200000000 ] - [ -0.0000822000000000, -0.0000000300000000, -0.0002722100000000 ] - [ 0.0000184900000000, 0.0000584800000000, -0.0005247900000000 ] - [ 0.0000187300000000, -0.0000579200000000, -0.0000202300000000 ] - [ 0.0000085200000000, -0.0000000100000000, -0.0003869800000000 ] - [ 0.0000050700000000, -0.0000002900000000, -0.0003875100000000 ] - [ -0.0000213900000000, -0.0000155300000000, -0.0002280400000000 ] - [ -0.0000219600000000, 0.0000153600000000, -0.0005462400000000 ] - [ 0.0000000300000000, 0.0000001600000000, 0.0000040900000000 ] - [ -0.0000003900000000, 0.0000001700000000, 0.0000039300000000 ] - [ -0.0000007400000000, 0.0000006100000000, 0.0000039000000000 ] - [ -0.0000007100000000, -0.0000002600000000, 0.0000042000000000 ] - [ -0.0000006300000000, 0.0000001700000000, 0.0004124000000000 ] - [ -0.0000006500000000, 0.0000001100000000, 0.0004132600000000 ] - [ -0.0000006000000000, 0.0000001500000000, 0.0004128200000000 ] - [ -0.0000004200000000, 0.0000001400000000, 0.0004128200000000 ] - [ 0.0000008100000000, 0.0000001800000000, -0.0003145800000000 ] - [ -0.0000018100000000, 0.0000001800000000, -0.0003146100000000 ] - [ -0.0000006700000000, 0.0000010200000000, -0.0003184200000000 ] - [ -0.0000006700000000, -0.0000006700000000, -0.0003106900000000 ] - [ -0.0000002500000000, -0.0000001000000000, -0.0001658400000000 ] - [ -0.0000004400000000, -0.0000001100000000, -0.0001659000000000 ] - [ -0.0000007100000000, -0.0000002500000000, -0.0001658400000000 ] - [ -0.0000007100000000, 0.0000000700000000, -0.0001658300000000 ] - [ 0.0058615000000000, -0.0032825800000000, 0.0082481000000000 ] - [ 0.0056121000000000, 0.0030949000000000, -0.0075617100000000 ] - [ 0.0002147300000000, -0.0000260100000000, 0.0001818700000000 ] - [ -0.0009371200000000, -0.0000033000000000, 0.0002060600000000 ] - [ -0.0000001200000000, -0.0000006500000000, 0.0004774200000000 ] - [ -0.0000001500000000, 0.0000003500000000, 0.0004778000000000 ] - [ -0.0000010200000000, -0.0000001200000000, 0.0004776600000000 ] - [ -0.0000006500000000, -0.0000001200000000, 0.0004776300000000 ] - [ -0.0000003100000000, 0.0000002400000000, 0.0003172800000000 ] - [ -0.0000003100000000, 0.0000000100000000, 0.0003164100000000 ] - [ -0.0000001200000000, 0.0000001500000000, 0.0003168400000000 ] - [ 0.0000003600000000, 0.0000001700000000, 0.0003169200000000 ] - [ 0.0000005400000000, -0.0000002300000000, -0.0006251900000000 ] - [ -0.0000019400000000, -0.0000002400000000, -0.0006251600000000 ] - [ -0.0000004300000000, 0.0000005900000000, -0.0006142700000000 ] - [ -0.0000004300000000, -0.0000011300000000, -0.0006361900000000 ] - [ 0.0002297900000000, 0.0000262100000000, -0.0002208600000000 ] - [ -0.0009380900000000, 0.0000032400000000, -0.0002449200000000 ] - [ 0.0057224000000000, -0.0031498600000000, 0.0075518800000000 ] - [ 0.0059725200000000, 0.0033380200000000, -0.0083174100000000 ] - [ -0.0000004200000000, -0.0000000500000000, 0.0003512500000000 ] - [ -0.0000004400000000, -0.0000002000000000, 0.0003519100000000 ] - [ -0.0000003100000000, -0.0000001400000000, 0.0003515500000000 ] - [ 0.0000004000000000, -0.0000001600000000, 0.0003515400000000 ] - [ -0.0000045600000000, -0.0000975700000000, 0.0003467100000000 ] - [ -0.0000047900000000, 0.0000978900000000, 0.0003518000000000 ] - [ -0.0001739500000000, 0.0000001800000000, 0.0003490400000000 ] - [ 0.0002014900000000, 0.0000000600000000, 0.0003493800000000 ] - [ -0.0000006700000000, 0.0000017200000000, 0.0002805000000000 ] - [ -0.0000006500000000, -0.0000014200000000, 0.0002751400000000 ] - [ 0.0000020900000000, 0.0000001100000000, 0.0002779600000000 ] - [ -0.0000032500000000, 0.0000001200000000, 0.0002779200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000200000000, 0.0001300100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001299700000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0001300100000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0001300100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001533900000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0001554800000000 ] - [ 0.0000001100000000, 0.0000000700000000, 0.0001554800000000 ] - [ -0.0000001100000000, 0.0000000700000000, 0.0001554800000000 ] - [ 0.0000000000000000, 0.0000046100000000, 0.0001249200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001271900000000 ] - [ 0.0000040000000000, -0.0000023100000000, 0.0001249200000000 ] - [ -0.0000040000000000, -0.0000023100000000, 0.0001249200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007053700000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0007060400000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0007060400000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0007060400000000 ] - [ 0.0000000000000000, -0.0000740200000000, 0.0003257200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001856100000000 ] - [ -0.0000641100000000, 0.0000370100000000, 0.0003257200000000 ] - [ 0.0000641100000000, 0.0000370100000000, 0.0003257200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000951600000000 ] - [ 0.0000000000000000, 0.0000029700000000, 0.0000956800000000 ] - [ -0.0000025700000000, -0.0000014900000000, 0.0000956800000000 ] - [ 0.0000025700000000, -0.0000014900000000, 0.0000956800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0330545000000000 ] - [ 0.0000000000000000, 0.0047155000000000, -0.0094702700000000 ] - [ -0.0040837500000000, -0.0023577500000000, -0.0094702700000000 ] - [ 0.0040837500000000, -0.0023577500000000, -0.0094702700000000 ] - [ 0.0000000000000000, -0.0002748000000000, -0.0000588300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001992400000000 ] - [ -0.0002379900000000, 0.0001374000000000, -0.0000588300000000 ] - [ 0.0002379900000000, 0.0001374000000000, -0.0000588300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002651400000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0002609300000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0002609300000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0002609300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002750400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002740000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002750400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002750400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002429500000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0002443700000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0002443700000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0002443700000000 ] - [ -0.0000135900000000, 0.0000078400000000, 0.0000809300000000 ] - [ 0.0000135900000000, 0.0000078400000000, 0.0000809300000000 ] - [ 0.0000000000000000, -0.0000156900000000, 0.0000809300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002623900000000 ] - [ -0.0000010600000000, 0.0000006100000000, 0.0000155800000000 ] - [ 0.0000010600000000, 0.0000006100000000, 0.0000155800000000 ] - [ 0.0000000000000000, -0.0000012300000000, 0.0000155800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000156600000000 ] - [ 0.0000000000000000, 0.0000004600000000, -0.0005557800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005550800000000 ] - [ 0.0000004000000000, -0.0000002300000000, -0.0005557800000000 ] - [ -0.0000004000000000, -0.0000002300000000, -0.0005557800000000 ] - [ 0.0000000000000000, -0.0000002900000000, -0.0003477500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003481200000000 ] - [ -0.0000002500000000, 0.0000001500000000, -0.0003477500000000 ] - [ 0.0000002500000000, 0.0000001500000000, -0.0003477500000000 ] - [ -0.0000001300000000, 0.0000000700000000, 0.0005942700000000 ] - [ 0.0000001300000000, 0.0000000700000000, 0.0005942700000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0005942700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005948100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004040000000000 ] - [ 0.0000000000000000, -0.0000122300000000, -0.0002838000000000 ] - [ 0.0000105900000000, 0.0000061100000000, -0.0002838000000000 ] - [ -0.0000105900000000, 0.0000061100000000, -0.0002838000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003874100000000 ] - [ 0.0000000000000000, -0.0000575100000000, -0.0005562400000000 ] - [ 0.0000498100000000, 0.0000287600000000, -0.0005562400000000 ] - [ -0.0000498100000000, 0.0000287600000000, -0.0005562400000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0001186800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001181400000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0001186800000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0001186800000000 ] - [ -0.0000004200000000, 0.0000002400000000, 0.0002851700000000 ] - [ 0.0000004200000000, 0.0000002400000000, 0.0002851700000000 ] - [ 0.0000000000000000, -0.0000004800000000, 0.0002851700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002858300000000 ] - [ 0.0000000000000000, -0.0000005500000000, -0.0004376400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004340600000000 ] - [ -0.0000004700000000, 0.0000002700000000, -0.0004376400000000 ] - [ 0.0000004700000000, 0.0000002700000000, -0.0004376400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002888400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002893300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002893300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002893300000000 ] - [ 0.0061460900000000, -0.0035484500000000, 0.0092597600000000 ] - [ -0.0061460900000000, -0.0035484500000000, 0.0092597600000000 ] - [ 0.0000000000000000, 0.0070969000000000, 0.0092597600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031495300000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0003493800000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0003493800000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0003493800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003490200000000 ] - [ 0.0000003700000000, -0.0000002100000000, 0.0001889600000000 ] - [ -0.0000003700000000, -0.0000002100000000, 0.0001889600000000 ] - [ 0.0000000000000000, 0.0000004200000000, 0.0001889600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001891900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007429900000000 ] - [ 0.0000000000000000, -0.0000005200000000, -0.0007512300000000 ] - [ 0.0000004500000000, 0.0000002600000000, -0.0007512300000000 ] - [ -0.0000004500000000, 0.0000002600000000, -0.0007512300000000 ] - [ 0.0000000000000000, 0.0070037500000000, 0.0087444300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027135200000000 ] - [ 0.0060654200000000, -0.0035018700000000, 0.0087444300000000 ] - [ -0.0060654200000000, -0.0035018700000000, 0.0087444300000000 ] - [ -0.0000002900000000, 0.0000001700000000, 0.0002241400000000 ] - [ 0.0000002900000000, 0.0000001700000000, 0.0002241400000000 ] - [ 0.0000000000000000, -0.0000003400000000, 0.0002241400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002249600000000 ] - [ -0.0000698000000000, 0.0000403000000000, 0.0002305400000000 ] - [ 0.0000698000000000, 0.0000403000000000, 0.0002305400000000 ] - [ 0.0000000000000000, -0.0000806000000000, 0.0002305400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001810400000000 ] - [ 0.0000014500000000, -0.0000008400000000, 0.0001503300000000 ] - [ -0.0000014500000000, -0.0000008400000000, 0.0001503300000000 ] - [ 0.0000000000000000, 0.0000016700000000, 0.0001503300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001482700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000000700000000, -0.0003698000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003698100000000 ] - [ -0.0000000600000000, 0.0000000400000000, -0.0003698000000000 ] - [ 0.0000000600000000, 0.0000000400000000, -0.0003698000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003467100000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0003479500000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0003479500000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0003479500000000 ] - [ 0.0000000000000000, -0.0000046100000000, -0.0003739600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003762800000000 ] - [ -0.0000039900000000, 0.0000023000000000, -0.0003739600000000 ] - [ 0.0000039900000000, 0.0000023000000000, -0.0003739600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002072200000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002068900000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002068900000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002068900000000 ] - [ 0.0000000000000000, 0.0000715300000000, -0.0002680900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001291000000000 ] - [ 0.0000619400000000, -0.0000357600000000, -0.0002680900000000 ] - [ -0.0000619400000000, -0.0000357600000000, -0.0002680900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004060200000000 ] - [ 0.0000000000000000, -0.0000029900000000, -0.0004055100000000 ] - [ 0.0000025900000000, 0.0000015000000000, -0.0004055100000000 ] - [ -0.0000025900000000, 0.0000015000000000, -0.0004055100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0325397900000000 ] - [ 0.0000000000000000, -0.0047156000000000, 0.0090773000000000 ] - [ 0.0040838300000000, 0.0023578000000000, 0.0090773000000000 ] - [ -0.0040838300000000, 0.0023578000000000, 0.0090773000000000 ] - [ 0.0000000000000000, 0.0002728600000000, -0.0006506800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005124500000000 ] - [ 0.0002363000000000, -0.0001364300000000, -0.0006506800000000 ] - [ -0.0002363000000000, -0.0001364300000000, -0.0006506800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002417100000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0002384800000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0002384800000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0002384800000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0002250400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002239700000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002250400000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002250400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000057900000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0000071300000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0000071300000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0000071300000000 ] - [ 0.0000133100000000, -0.0000076800000000, 0.0000396600000000 ] - [ -0.0000133100000000, -0.0000076800000000, 0.0000396600000000 ] - [ 0.0000000000000000, 0.0000153600000000, 0.0000396600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003782200000000 ] - [ 0.0000010600000000, -0.0000006100000000, 0.0002680400000000 ] - [ -0.0000010600000000, -0.0000006100000000, 0.0002680400000000 ] - [ 0.0000000000000000, 0.0000012300000000, 0.0002680400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002680400000000 ] - [ 0.0000000000000000, -0.0000004500000000, -0.0003067000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003073500000000 ] - [ -0.0000003900000000, 0.0000002300000000, -0.0003067000000000 ] - [ 0.0000003900000000, 0.0000002300000000, -0.0003067000000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0000956000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000952400000000 ] - [ 0.0000002500000000, -0.0000001500000000, -0.0000956000000000 ] - [ -0.0000002500000000, -0.0000001500000000, -0.0000956000000000 ] - [ 0.0000001500000000, -0.0000000800000000, 0.0008467500000000 ] - [ -0.0000001500000000, -0.0000000800000000, 0.0008467500000000 ] - [ 0.0000000000000000, 0.0000001700000000, 0.0008467500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008461900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001370700000000 ] - [ 0.0000000000000000, 0.0000127700000000, -0.0002554100000000 ] - [ -0.0000110600000000, -0.0000063900000000, -0.0002554100000000 ] - [ 0.0000110600000000, -0.0000063900000000, -0.0002554100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003816900000000 ] - [ 0.0000000000000000, 0.0000566500000000, -0.0002138800000000 ] - [ -0.0000490600000000, -0.0000283200000000, -0.0002138800000000 ] - [ 0.0000490600000000, -0.0000283200000000, -0.0002138800000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0001299800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001294800000000 ] - [ 0.0000001400000000, -0.0000000800000000, 0.0001299800000000 ] - [ -0.0000001400000000, -0.0000000800000000, 0.0001299800000000 ] - [ 0.0000004400000000, -0.0000002600000000, 0.0005387200000000 ] - [ -0.0000004400000000, -0.0000002600000000, 0.0005387200000000 ] - [ 0.0000000000000000, 0.0000005100000000, 0.0005387200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005380800000000 ] - [ 0.0000000000000000, 0.0000005300000000, -0.0001872800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001908400000000 ] - [ 0.0000004600000000, -0.0000002700000000, -0.0001872800000000 ] - [ -0.0000004600000000, -0.0000002700000000, -0.0001872800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000398700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000393200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000393200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000393200000000 ] - [ -0.0059486000000000, 0.0034344300000000, -0.0087638700000000 ] - [ 0.0059486000000000, 0.0034344300000000, -0.0087638700000000 ] - [ 0.0000000000000000, -0.0068688600000000, -0.0087638700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027457600000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0006031700000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0006031700000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0006031700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006035300000000 ] - [ -0.0000003600000000, 0.0000002100000000, 0.0004419600000000 ] - [ 0.0000003600000000, 0.0000002100000000, 0.0004419600000000 ] - [ 0.0000000000000000, -0.0000004100000000, 0.0004419600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004416500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005028400000000 ] - [ 0.0000000000000000, 0.0000005100000000, -0.0004948900000000 ] - [ -0.0000004400000000, -0.0000002600000000, -0.0004948900000000 ] - [ 0.0000004400000000, -0.0000002600000000, -0.0004948900000000 ] - [ 0.0000000000000000, -0.0072331400000000, -0.0093173100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031942700000000 ] - [ -0.0062640800000000, 0.0036165700000000, -0.0093173100000000 ] - [ 0.0062640800000000, 0.0036165700000000, -0.0093173100000000 ] - [ 0.0000003100000000, -0.0000001800000000, 0.0004774200000000 ] - [ -0.0000003100000000, -0.0000001800000000, 0.0004774200000000 ] - [ 0.0000000000000000, 0.0000003600000000, 0.0004774200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004766100000000 ] - [ 0.0000692700000000, -0.0000399900000000, 0.0004646000000000 ] - [ -0.0000692700000000, -0.0000399900000000, 0.0004646000000000 ] - [ 0.0000000000000000, 0.0000799800000000, 0.0004646000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005153400000000 ] - [ -0.0000014700000000, 0.0000008500000000, 0.0004013700000000 ] - [ 0.0000014700000000, 0.0000008500000000, 0.0004013700000000 ] - [ 0.0000000000000000, -0.0000017000000000, 0.0004013700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004034400000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000080300000000, 0.0000000500000000, -0.0001198900000000 ] - [ 0.0000082400000000, 0.0000000200000000, -0.0001199200000000 ] - [ -0.0000003800000000, -0.0000050100000000, -0.0001172900000000 ] - [ -0.0000003500000000, 0.0000049100000000, -0.0001225400000000 ] - [ -0.0000016700000000, -0.0000000400000000, -0.0000965500000000 ] - [ -0.0000004900000000, 0.0000000000000000, -0.0000965300000000 ] - [ -0.0000006700000000, -0.0000005100000000, -0.0000966700000000 ] - [ -0.0000006100000000, 0.0000005800000000, -0.0000964100000000 ] - [ 0.0000014700000000, -0.0000000600000000, -0.0001256100000000 ] - [ -0.0000002600000000, -0.0000000600000000, -0.0001256700000000 ] - [ -0.0000004700000000, -0.0000001900000000, -0.0001256100000000 ] - [ -0.0000004200000000, 0.0000000600000000, -0.0001257600000000 ] - [ -0.0000000700000000, -0.0000001000000000, 0.0004548000000000 ] - [ 0.0000004600000000, -0.0000001300000000, 0.0004548000000000 ] - [ -0.0000003200000000, 0.0000000900000000, 0.0004547900000000 ] - [ -0.0000004000000000, -0.0000002500000000, 0.0004547800000000 ] - [ -0.0000078600000000, 0.0000000300000000, 0.0000277800000000 ] - [ 0.0000082200000000, 0.0000000300000000, 0.0000277500000000 ] - [ -0.0000003200000000, -0.0000049700000000, 0.0000303800000000 ] - [ -0.0000004000000000, 0.0000049500000000, 0.0000250900000000 ] - [ -0.0002777800000000, 0.0000004400000000, -0.0001547700000000 ] - [ 0.0002581900000000, -0.0000006100000000, -0.0001554700000000 ] - [ 0.0000266300000000, -0.0001752200000000, -0.0002183300000000 ] - [ 0.0000248900000000, 0.0001752600000000, -0.0000921400000000 ] - [ -0.0002780300000000, 0.0000000200000000, -0.0001963500000000 ] - [ 0.0002583800000000, -0.0000001700000000, -0.0001962000000000 ] - [ 0.0000259200000000, -0.0001753900000000, -0.0004331000000000 ] - [ 0.0000256600000000, 0.0001754600000000, 0.0000410800000000 ] - [ -0.0337089100000000, 0.0000011700000000, -0.0003572600000000 ] - [ 0.0114383600000000, 0.0000008700000000, -0.0003559300000000 ] - [ 0.0003801100000000, -0.0063841900000000, 0.0037280500000000 ] - [ 0.0003800200000000, 0.0063832400000000, -0.0044387000000000 ] - [ -0.0000008500000000, -0.0000000700000000, 0.0000108300000000 ] - [ -0.0000001400000000, -0.0000000700000000, 0.0000108100000000 ] - [ 0.0000000200000000, -0.0000005700000000, 0.0000105300000000 ] - [ 0.0000000100000000, 0.0000004200000000, 0.0000110600000000 ] - [ 0.0000005500000000, 0.0000000000000000, 0.0000252600000000 ] - [ -0.0000008000000000, -0.0000000100000000, 0.0000253000000000 ] - [ -0.0000000900000000, 0.0000003600000000, 0.0000252800000000 ] - [ -0.0000001600000000, -0.0000003800000000, 0.0000252600000000 ] - [ 0.0000014200000000, -0.0000001100000000, -0.0001207600000000 ] - [ -0.0000011800000000, -0.0000001100000000, -0.0001207600000000 ] - [ -0.0000000400000000, 0.0000007300000000, -0.0001168800000000 ] - [ -0.0000000200000000, -0.0000009500000000, -0.0001246500000000 ] - [ 0.0058610700000000, 0.0032827200000000, 0.0081032200000000 ] - [ 0.0056117500000000, -0.0030950100000000, -0.0077050000000000 ] - [ -0.0009373100000000, 0.0000033000000000, 0.0000620100000000 ] - [ 0.0002141200000000, 0.0000260100000000, 0.0000378800000000 ] - [ 0.0000044700000000, 0.0000305800000000, 0.0001792000000000 ] - [ 0.0000045700000000, -0.0000310600000000, 0.0001076000000000 ] - [ -0.0001461000000000, -0.0000001300000000, 0.0001423500000000 ] - [ -0.0000488600000000, 0.0000000000000000, 0.0001441800000000 ] - [ -0.0000003500000000, 0.0000002800000000, -0.0004329400000000 ] - [ -0.0000003200000000, 0.0000002900000000, -0.0004328900000000 ] - [ 0.0000008800000000, 0.0000010000000000, -0.0004329200000000 ] - [ 0.0000008600000000, -0.0000003800000000, -0.0004329200000000 ] - [ -0.0000007400000000, 0.0000001000000000, -0.0002234800000000 ] - [ -0.0000009400000000, 0.0000001100000000, -0.0002234700000000 ] - [ -0.0000012300000000, -0.0000000400000000, -0.0002235700000000 ] - [ -0.0000012000000000, 0.0000002700000000, -0.0002235000000000 ] - [ -0.0000000600000000, -0.0000001300000000, 0.0007214000000000 ] - [ -0.0000000800000000, -0.0000001000000000, 0.0007222500000000 ] - [ 0.0000001500000000, -0.0000001500000000, 0.0007218400000000 ] - [ -0.0000000300000000, -0.0000001200000000, 0.0007218500000000 ] - [ -0.0000011600000000, -0.0000000600000000, -0.0002722300000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0002722400000000 ] - [ 0.0000005400000000, -0.0000010300000000, -0.0002804900000000 ] - [ 0.0000005300000000, 0.0000009200000000, -0.0002639700000000 ] - [ 0.0002300900000000, -0.0000262000000000, -0.0003638400000000 ] - [ -0.0009371500000000, -0.0000031900000000, -0.0003880100000000 ] - [ 0.0059739000000000, -0.0033385800000000, -0.0084615600000000 ] - [ 0.0057236600000000, 0.0031504500000000, 0.0074098000000000 ] - [ -0.0000008700000000, 0.0000001700000000, 0.0000039300000000 ] - [ -0.0000008000000000, 0.0000001700000000, 0.0000037700000000 ] - [ -0.0000019900000000, -0.0000005200000000, 0.0000037200000000 ] - [ -0.0000019900000000, 0.0000008600000000, 0.0000040500000000 ] - [ -0.0000004900000000, 0.0000006500000000, 0.0004122800000000 ] - [ -0.0000005100000000, -0.0000003700000000, 0.0004126600000000 ] - [ -0.0000010200000000, 0.0000001400000000, 0.0004124700000000 ] - [ -0.0000013800000000, 0.0000001300000000, 0.0004124500000000 ] - [ 0.0000081800000000, 0.0000000800000000, -0.0003145100000000 ] - [ 0.0000046000000000, 0.0000003700000000, -0.0003150400000000 ] - [ -0.0000223600000000, -0.0000152700000000, -0.0004735900000000 ] - [ -0.0000218200000000, 0.0000155500000000, -0.0001557300000000 ] - [ 0.0000006700000000, -0.0000000900000000, -0.0001659600000000 ] - [ 0.0000002800000000, -0.0000001000000000, -0.0001660000000000 ] - [ -0.0000000600000000, 0.0000003400000000, -0.0001658300000000 ] - [ -0.0000000900000000, -0.0000005200000000, -0.0001660800000000 ] - [ -0.0000039200000000, 0.0000984000000000, 0.0002024300000000 ] - [ -0.0000041400000000, -0.0000987100000000, 0.0002072000000000 ] - [ 0.0002038700000000, -0.0000000500000000, 0.0002049500000000 ] - [ -0.0001747400000000, -0.0000001700000000, 0.0002046800000000 ] - [ 0.0000002600000000, -0.0000002400000000, 0.0004777300000000 ] - [ 0.0000002500000000, -0.0000000400000000, 0.0004767100000000 ] - [ 0.0000009100000000, -0.0000001200000000, 0.0004772400000000 ] - [ 0.0000004500000000, -0.0000001200000000, 0.0004772300000000 ] - [ -0.0000000400000000, 0.0000004000000000, 0.0003209500000000 ] - [ -0.0000000100000000, -0.0000001500000000, 0.0003119100000000 ] - [ -0.0000022900000000, 0.0000001500000000, 0.0003164300000000 ] - [ -0.0000004900000000, 0.0000001600000000, 0.0003165100000000 ] - [ 0.0000004900000000, -0.0000002300000000, -0.0006254200000000 ] - [ 0.0000009100000000, -0.0000002400000000, -0.0006254000000000 ] - [ 0.0000002900000000, -0.0000001400000000, -0.0006258300000000 ] - [ 0.0000002700000000, -0.0000003800000000, -0.0006250500000000 ] - [ -0.0000304800000000, 0.0000002600000000, -0.0002448900000000 ] - [ -0.0000831700000000, 0.0000001100000000, -0.0002446000000000 ] - [ 0.0000183100000000, 0.0000583500000000, 0.0000086800000000 ] - [ 0.0000180300000000, -0.0000587000000000, -0.0004985300000000 ] - [ -0.0000001600000000, -0.0000005500000000, 0.0003509600000000 ] - [ -0.0000002200000000, 0.0000003200000000, 0.0003514000000000 ] - [ 0.0000001500000000, -0.0000001200000000, 0.0003511600000000 ] - [ 0.0000005600000000, -0.0000001500000000, 0.0003511100000000 ] - [ -0.0000005200000000, -0.0000012500000000, 0.0003459900000000 ] - [ -0.0000005400000000, 0.0000015200000000, 0.0003516700000000 ] - [ -0.0000027700000000, 0.0000001500000000, 0.0003487900000000 ] - [ 0.0000018500000000, 0.0000001400000000, 0.0003488300000000 ] - [ -0.0000008100000000, -0.0000000300000000, 0.0002772100000000 ] - [ -0.0000007900000000, 0.0000003100000000, 0.0002777600000000 ] - [ -0.0000001200000000, 0.0000001300000000, 0.0002776000000000 ] - [ -0.0000004700000000, 0.0000001200000000, 0.0002775400000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0001330200000000 ] - [ 0.0000000000000000, -0.0000029500000000, 0.0001308900000000 ] - [ 0.0000025600000000, 0.0000014800000000, 0.0001308900000000 ] - [ -0.0000025600000000, 0.0000014800000000, 0.0001308900000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0001548000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001547200000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0001548000000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0001548000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001290700000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0001262300000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0001262300000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0001262300000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0007065800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007055300000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0007065800000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0007065800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002790800000000 ] - [ 0.0000000000000000, -0.0000029700000000, 0.0002806300000000 ] - [ 0.0000025700000000, 0.0000014800000000, 0.0002806300000000 ] - [ -0.0000025700000000, 0.0000014800000000, 0.0002806300000000 ] - [ 0.0000000000000000, 0.0002745500000000, 0.0001414000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000011000000000 ] - [ 0.0002377700000000, -0.0001372800000000, 0.0001414000000000 ] - [ -0.0002377700000000, -0.0001372800000000, 0.0001414000000000 ] - [ 0.0000000000000000, 0.0000740700000000, 0.0000998000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000399900000000 ] - [ 0.0000641400000000, -0.0000370300000000, 0.0000998000000000 ] - [ -0.0000641400000000, -0.0000370300000000, 0.0000998000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0332481400000000 ] - [ 0.0000000000000000, -0.0047152300000000, -0.0096285500000000 ] - [ 0.0040835100000000, 0.0023576200000000, -0.0096285500000000 ] - [ -0.0040835100000000, 0.0023576200000000, -0.0096285500000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0002613200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002613000000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0002613200000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0002613200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002743900000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002748100000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002748100000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002748100000000 ] - [ 0.0000000000000000, 0.0000006100000000, -0.0002434300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002399000000000 ] - [ 0.0000005300000000, -0.0000003100000000, -0.0002434300000000 ] - [ -0.0000005300000000, -0.0000003100000000, -0.0002434300000000 ] - [ 0.0061456500000000, 0.0035481900000000, 0.0091156600000000 ] - [ -0.0061456500000000, 0.0035481900000000, 0.0091156600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030058600000000 ] - [ 0.0000000000000000, -0.0070963900000000, 0.0091156600000000 ] - [ -0.0000136200000000, -0.0000078600000000, 0.0001631900000000 ] - [ 0.0000136200000000, -0.0000078600000000, 0.0001631900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001796700000000 ] - [ 0.0000000000000000, 0.0000157300000000, 0.0001631900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005556500000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0005549800000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0005549800000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0005549800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003471000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003476800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003476800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003476800000000 ] - [ -0.0000004300000000, -0.0000002500000000, 0.0005941200000000 ] - [ 0.0000004300000000, -0.0000002500000000, 0.0005941200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005947700000000 ] - [ 0.0000000000000000, 0.0000004900000000, 0.0005941200000000 ] - [ 0.0000000000000000, 0.0000012700000000, -0.0003929000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003984200000000 ] - [ 0.0000011000000000, -0.0000006300000000, -0.0003929000000000 ] - [ -0.0000011000000000, -0.0000006300000000, -0.0003929000000000 ] - [ 0.0000000000000000, -0.0070043500000000, 0.0086017700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025704200000000 ] - [ -0.0060659400000000, 0.0035021700000000, 0.0086017700000000 ] - [ 0.0060659400000000, 0.0035021700000000, 0.0086017700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001181500000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0001197300000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0001197300000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0001197300000000 ] - [ -0.0000002400000000, -0.0000001400000000, 0.0002851700000000 ] - [ 0.0000002400000000, -0.0000001400000000, 0.0002851700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002848400000000 ] - [ 0.0000000000000000, 0.0000002800000000, 0.0002851700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003156400000000 ] - [ 0.0000000000000000, 0.0000574600000000, -0.0004833100000000 ] - [ -0.0000497600000000, -0.0000287300000000, -0.0004833100000000 ] - [ 0.0000497600000000, -0.0000287300000000, -0.0004833100000000 ] - [ 0.0000000000000000, 0.0000001600000000, -0.0002882200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002876800000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0002882200000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0002882200000000 ] - [ -0.0000705500000000, -0.0000407300000000, 0.0000866100000000 ] - [ 0.0000705500000000, -0.0000407300000000, 0.0000866100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000371400000000 ] - [ 0.0000000000000000, 0.0000814700000000, 0.0000866100000000 ] - [ 0.0000004000000000, 0.0000002300000000, 0.0003498600000000 ] - [ -0.0000004000000000, 0.0000002300000000, 0.0003498600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003501600000000 ] - [ 0.0000000000000000, -0.0000004600000000, 0.0003498600000000 ] - [ -0.0000010900000000, -0.0000006300000000, 0.0001894000000000 ] - [ 0.0000010900000000, -0.0000006300000000, 0.0001894000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001895100000000 ] - [ 0.0000000000000000, 0.0000012600000000, 0.0001894000000000 ] - [ 0.0000000000000000, -0.0000004900000000, -0.0007486200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007481900000000 ] - [ -0.0000004200000000, 0.0000002500000000, -0.0007486200000000 ] - [ 0.0000004200000000, 0.0000002500000000, -0.0007486200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003765100000000 ] - [ 0.0000000000000000, 0.0000120900000000, -0.0002548000000000 ] - [ -0.0000104700000000, -0.0000060500000000, -0.0002548000000000 ] - [ 0.0000104700000000, -0.0000060500000000, -0.0002548000000000 ] - [ -0.0000001300000000, -0.0000000700000000, 0.0002245100000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0002245100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002250500000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0002245100000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0002209900000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0002209900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002232200000000 ] - [ 0.0000000000000000, -0.0000003000000000, 0.0002209900000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0001495900000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0001495900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001504400000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0001495900000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0003725700000000 ] - [ 0.0000000000000000, 0.0000029700000000, -0.0003713000000000 ] - [ -0.0000025700000000, -0.0000014900000000, -0.0003713000000000 ] - [ 0.0000025700000000, -0.0000014900000000, -0.0003713000000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0003483400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003482500000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0003483400000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0003483400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003794100000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0003770400000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0003770400000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0003770400000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002042100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002053200000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002042100000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002042100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002220100000000 ] - [ 0.0000000000000000, 0.0000029300000000, -0.0002245200000000 ] - [ -0.0000025400000000, -0.0000014700000000, -0.0002245200000000 ] - [ 0.0000025400000000, -0.0000014700000000, -0.0002245200000000 ] - [ 0.0000000000000000, -0.0002724600000000, -0.0004513000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003132500000000 ] - [ -0.0002359600000000, 0.0001362300000000, -0.0004513000000000 ] - [ 0.0002359600000000, 0.0001362300000000, -0.0004513000000000 ] - [ 0.0000000000000000, -0.0000716300000000, -0.0004926900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003540800000000 ] - [ -0.0000620300000000, 0.0000358200000000, -0.0004926900000000 ] - [ 0.0000620300000000, 0.0000358200000000, -0.0004926900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0325627800000000 ] - [ 0.0000000000000000, 0.0047153600000000, 0.0089156600000000 ] - [ -0.0040836200000000, -0.0023576800000000, 0.0089156600000000 ] - [ 0.0040836200000000, -0.0023576800000000, 0.0089156600000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0002399300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002398500000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002399300000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002399300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002246700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002251400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002251400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002251400000000 ] - [ 0.0000000000000000, -0.0000005700000000, 0.0000029500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000005900000000 ] - [ -0.0000004900000000, 0.0000002800000000, 0.0000029500000000 ] - [ 0.0000004900000000, 0.0000002800000000, 0.0000029500000000 ] - [ -0.0059481900000000, -0.0034341900000000, -0.0089058300000000 ] - [ 0.0059481900000000, -0.0034341900000000, -0.0089058300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028878700000000 ] - [ 0.0000000000000000, 0.0068683800000000, -0.0089058300000000 ] - [ 0.0000132500000000, 0.0000076500000000, 0.0001224500000000 ] - [ -0.0000132500000000, 0.0000076500000000, 0.0001224500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004603400000000 ] - [ 0.0000000000000000, -0.0000153000000000, 0.0001224500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003093400000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0003099400000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0003099400000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0003099400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000989200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000983200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000983200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000983200000000 ] - [ 0.0000004500000000, 0.0000002600000000, 0.0008472700000000 ] - [ -0.0000004500000000, 0.0000002600000000, 0.0008472700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008466200000000 ] - [ 0.0000000000000000, -0.0000005200000000, 0.0008472700000000 ] - [ 0.0000000000000000, -0.0000012900000000, -0.0001503800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001449900000000 ] - [ -0.0000011200000000, 0.0000006500000000, -0.0001503800000000 ] - [ 0.0000011200000000, 0.0000006500000000, -0.0001503800000000 ] - [ 0.0000000000000000, 0.0072334500000000, -0.0094642500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033402500000000 ] - [ 0.0062643500000000, -0.0036167300000000, -0.0094642500000000 ] - [ -0.0062643500000000, -0.0036167300000000, -0.0094642500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001268000000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0001282800000000 ] - [ 0.0000000400000000, 0.0000000300000000, 0.0001282800000000 ] - [ -0.0000000400000000, 0.0000000300000000, 0.0001282800000000 ] - [ 0.0000002400000000, 0.0000001400000000, 0.0005383600000000 ] - [ -0.0000002400000000, 0.0000001400000000, 0.0005383600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005387200000000 ] - [ 0.0000000000000000, -0.0000002700000000, 0.0005383600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003119700000000 ] - [ 0.0000000000000000, -0.0000565800000000, -0.0001450700000000 ] - [ 0.0000490000000000, 0.0000282900000000, -0.0001450700000000 ] - [ -0.0000490000000000, 0.0000282900000000, -0.0001450700000000 ] - [ 0.0000000000000000, -0.0000001400000000, -0.0000429600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000434600000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0000429600000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0000429600000000 ] - [ 0.0000700100000000, 0.0000404200000000, 0.0003203900000000 ] - [ -0.0000700100000000, 0.0000404200000000, 0.0003203900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003710500000000 ] - [ 0.0000000000000000, -0.0000808500000000, 0.0003203900000000 ] - [ -0.0000003800000000, -0.0000002200000000, 0.0006028800000000 ] - [ 0.0000003800000000, -0.0000002200000000, 0.0006028800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006025500000000 ] - [ 0.0000000000000000, 0.0000004300000000, 0.0006028800000000 ] - [ 0.0000010800000000, 0.0000006200000000, 0.0004419600000000 ] - [ -0.0000010800000000, 0.0000006200000000, 0.0004419600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004419100000000 ] - [ 0.0000000000000000, -0.0000012500000000, 0.0004419600000000 ] - [ 0.0000000000000000, 0.0000005000000000, -0.0005009000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005013100000000 ] - [ 0.0000004300000000, -0.0000002500000000, -0.0005009000000000 ] - [ -0.0000004300000000, -0.0000002500000000, -0.0005009000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001123000000000 ] - [ 0.0000000000000000, -0.0000126300000000, -0.0002313000000000 ] - [ 0.0000109300000000, 0.0000063100000000, -0.0002313000000000 ] - [ -0.0000109300000000, 0.0000063100000000, -0.0002313000000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0004766300000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0004766300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004760500000000 ] - [ 0.0000000000000000, -0.0000001700000000, 0.0004766300000000 ] - [ -0.0000002400000000, -0.0000001400000000, 0.0004746500000000 ] - [ 0.0000002400000000, -0.0000001400000000, 0.0004746500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004724500000000 ] - [ 0.0000000000000000, 0.0000002800000000, 0.0004746500000000 ] - [ 0.0000002200000000, 0.0000001300000000, 0.0004029800000000 ] - [ -0.0000002200000000, 0.0000001300000000, 0.0004029800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004021500000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0004029800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002778600000000, -0.0000000800000000, -0.0001199400000000 ] - [ 0.0002578800000000, 0.0000001100000000, -0.0001197500000000 ] - [ 0.0000253200000000, -0.0001752600000000, 0.0001170900000000 ] - [ 0.0000257100000000, 0.0001750200000000, -0.0003563100000000 ] - [ 0.0000016100000000, -0.0000000400000000, -0.0000964100000000 ] - [ -0.0000001300000000, -0.0000000100000000, -0.0000964000000000 ] - [ -0.0000005000000000, -0.0000001500000000, -0.0000964900000000 ] - [ -0.0000004400000000, 0.0000002000000000, -0.0000963000000000 ] - [ -0.0000017800000000, -0.0000001000000000, -0.0001254700000000 ] - [ -0.0000008200000000, -0.0000000700000000, -0.0001255200000000 ] - [ -0.0000008900000000, -0.0000005900000000, -0.0001256500000000 ] - [ -0.0000008400000000, 0.0000004800000000, -0.0001254000000000 ] - [ -0.0000078900000000, -0.0000001200000000, 0.0004549600000000 ] - [ 0.0000081100000000, -0.0000001400000000, 0.0004549400000000 ] - [ -0.0000003800000000, -0.0000050000000000, 0.0004523100000000 ] - [ -0.0000004500000000, 0.0000048600000000, 0.0004575300000000 ] - [ -0.0000002700000000, 0.0000000300000000, 0.0000278300000000 ] - [ 0.0000002600000000, 0.0000000200000000, 0.0000278300000000 ] - [ -0.0000005400000000, 0.0000001500000000, 0.0000278400000000 ] - [ -0.0000006100000000, -0.0000001600000000, 0.0000278300000000 ] - [ -0.0000078900000000, -0.0000000300000000, -0.0001549800000000 ] - [ 0.0000081300000000, -0.0000000400000000, -0.0001550000000000 ] - [ -0.0000004200000000, -0.0000050400000000, -0.0001576100000000 ] - [ -0.0000004400000000, 0.0000048800000000, -0.0001523100000000 ] - [ 0.0000003200000000, -0.0000000600000000, -0.0001960700000000 ] - [ -0.0000009500000000, -0.0000000800000000, -0.0001961200000000 ] - [ -0.0000002900000000, 0.0000003400000000, -0.0001960700000000 ] - [ -0.0000002200000000, -0.0000004200000000, -0.0001960700000000 ] - [ -0.0000009800000000, -0.0000000100000000, -0.0003553700000000 ] - [ -0.0000003900000000, -0.0000000400000000, -0.0003553200000000 ] - [ -0.0000002000000000, -0.0000004200000000, -0.0003554000000000 ] - [ -0.0000001700000000, 0.0000004600000000, -0.0003552500000000 ] - [ -0.0336877300000000, -0.0000006400000000, -0.0000053700000000 ] - [ 0.0114393500000000, 0.0000008700000000, 0.0000104300000000 ] - [ 0.0003801600000000, -0.0063849200000000, -0.0040727000000000 ] - [ 0.0003798700000000, 0.0063837500000000, 0.0040946100000000 ] - [ -0.0002776500000000, -0.0000004500000000, 0.0000257400000000 ] - [ 0.0002577500000000, 0.0000005500000000, 0.0000250900000000 ] - [ 0.0000247200000000, -0.0001751300000000, 0.0000882700000000 ] - [ 0.0000263800000000, 0.0001749300000000, -0.0000377300000000 ] - [ -0.0000300300000000, -0.0000002400000000, -0.0001210500000000 ] - [ -0.0000824800000000, -0.0000000700000000, -0.0001207800000000 ] - [ 0.0000183700000000, 0.0000585100000000, -0.0003741300000000 ] - [ 0.0000186600000000, -0.0000580600000000, 0.0001319300000000 ] - [ -0.0000009300000000, 0.0000002000000000, 0.0000609200000000 ] - [ -0.0000009100000000, 0.0000000800000000, 0.0000614700000000 ] - [ -0.0000008100000000, 0.0000001200000000, 0.0000612400000000 ] - [ -0.0000000700000000, 0.0000001400000000, 0.0000612300000000 ] - [ -0.0000002300000000, 0.0000012300000000, 0.0001404400000000 ] - [ -0.0000002100000000, -0.0000014800000000, 0.0001459800000000 ] - [ 0.0000021300000000, -0.0000001300000000, 0.0001431600000000 ] - [ -0.0000024100000000, -0.0000001400000000, 0.0001431500000000 ] - [ -0.0000005000000000, 0.0000002900000000, -0.0004328700000000 ] - [ -0.0000001900000000, 0.0000002900000000, -0.0004328300000000 ] - [ -0.0000008200000000, 0.0000004900000000, -0.0004331000000000 ] - [ -0.0000008400000000, 0.0000001400000000, -0.0004326000000000 ] - [ 0.0000006600000000, 0.0000001000000000, -0.0002233000000000 ] - [ -0.0000018800000000, 0.0000001100000000, -0.0002233100000000 ] - [ -0.0000007700000000, 0.0000009400000000, -0.0002272400000000 ] - [ -0.0000007500000000, -0.0000007200000000, -0.0002194800000000 ] - [ 0.0000003000000000, -0.0000003900000000, 0.0007264600000000 ] - [ 0.0000003000000000, 0.0000001600000000, 0.0007173600000000 ] - [ -0.0000002000000000, -0.0000001600000000, 0.0007219300000000 ] - [ -0.0000019300000000, -0.0000001200000000, 0.0007219600000000 ] - [ -0.0000002500000000, -0.0000000600000000, -0.0002720900000000 ] - [ -0.0000004600000000, -0.0000000800000000, -0.0002721200000000 ] - [ -0.0000007400000000, -0.0000002000000000, -0.0002721000000000 ] - [ -0.0000007600000000, 0.0000000900000000, -0.0002721200000000 ] - [ -0.0000009900000000, -0.0000001100000000, -0.0003871800000000 ] - [ 0.0000002400000000, -0.0000001100000000, -0.0003872100000000 ] - [ -0.0000000700000000, -0.0000003100000000, -0.0003873900000000 ] - [ -0.0000000900000000, 0.0000000600000000, -0.0003870200000000 ] - [ 0.0002298500000000, 0.0000262400000000, 0.0000275100000000 ] - [ -0.0009380200000000, 0.0000032500000000, 0.0000032800000000 ] - [ 0.0057214600000000, -0.0031492900000000, 0.0077999000000000 ] - [ 0.0059715600000000, 0.0033374300000000, -0.0080687600000000 ] - [ 0.0000038600000000, -0.0000305000000000, 0.0004486800000000 ] - [ 0.0000039500000000, 0.0000309900000000, 0.0003771000000000 ] - [ -0.0000493400000000, 0.0000000100000000, 0.0004137200000000 ] - [ -0.0001462800000000, 0.0000001300000000, 0.0004118600000000 ] - [ -0.0000018300000000, 0.0000001900000000, -0.0003145900000000 ] - [ -0.0000008300000000, 0.0000001800000000, -0.0003146200000000 ] - [ -0.0000001400000000, -0.0000008100000000, -0.0003062900000000 ] - [ -0.0000001500000000, 0.0000011500000000, -0.0003228800000000 ] - [ 0.0000085300000000, 0.0000000000000000, -0.0001657100000000 ] - [ 0.0000049800000000, -0.0000002900000000, -0.0001662400000000 ] - [ -0.0000213600000000, -0.0000154200000000, -0.0000071000000000 ] - [ -0.0000219100000000, 0.0000153200000000, -0.0003245500000000 ] - [ -0.0000003100000000, 0.0000003000000000, 0.0002047500000000 ] - [ -0.0000003400000000, -0.0000005600000000, 0.0002049900000000 ] - [ 0.0000004100000000, -0.0000001200000000, 0.0002048600000000 ] - [ 0.0000000300000000, -0.0000001300000000, 0.0002049200000000 ] - [ 0.0058621600000000, -0.0032830400000000, 0.0085199600000000 ] - [ 0.0056127700000000, 0.0030953300000000, -0.0072891400000000 ] - [ 0.0002146000000000, -0.0000260300000000, 0.0004541000000000 ] - [ -0.0009371300000000, -0.0000032900000000, 0.0004782300000000 ] - [ -0.0000045300000000, -0.0000982300000000, 0.0003140900000000 ] - [ -0.0000047200000000, 0.0000985200000000, 0.0003190100000000 ] - [ -0.0001750300000000, 0.0000002000000000, 0.0003163500000000 ] - [ 0.0002028600000000, 0.0000000900000000, 0.0003167600000000 ] - [ -0.0000016600000000, -0.0000002300000000, -0.0006252500000000 ] - [ 0.0000006800000000, -0.0000002500000000, -0.0006252300000000 ] - [ -0.0000007000000000, -0.0000010600000000, -0.0006252000000000 ] - [ -0.0000007000000000, 0.0000005400000000, -0.0006253100000000 ] - [ -0.0000014900000000, 0.0000001400000000, -0.0002442900000000 ] - [ -0.0000011200000000, 0.0000001600000000, -0.0002442800000000 ] - [ -0.0000006200000000, -0.0000003500000000, -0.0002444900000000 ] - [ -0.0000006200000000, 0.0000006700000000, -0.0002440900000000 ] - [ 0.0000001400000000, 0.0000000200000000, 0.0003517200000000 ] - [ 0.0000001000000000, -0.0000002700000000, 0.0003509400000000 ] - [ 0.0000003600000000, -0.0000001100000000, 0.0003513200000000 ] - [ 0.0000007200000000, -0.0000001500000000, 0.0003512800000000 ] - [ -0.0000006500000000, 0.0000001500000000, 0.0003485300000000 ] - [ -0.0000006900000000, 0.0000001100000000, 0.0003494100000000 ] - [ -0.0000006400000000, 0.0000001500000000, 0.0003489500000000 ] - [ -0.0000004400000000, 0.0000001400000000, 0.0003489800000000 ] - [ -0.0000006300000000, -0.0000003700000000, 0.0002772800000000 ] - [ -0.0000006500000000, 0.0000006400000000, 0.0002777600000000 ] - [ -0.0000015000000000, 0.0000001300000000, 0.0002776200000000 ] - [ -0.0000011400000000, 0.0000001200000000, 0.0002775700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000739900000000, 0.0001762800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000367000000000 ] - [ -0.0000640700000000, 0.0000369900000000, 0.0001762800000000 ] - [ 0.0000640700000000, 0.0000369900000000, 0.0001762800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001542400000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0001559100000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0001559100000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0001559100000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0001253100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001251700000000 ] - [ -0.0000001300000000, 0.0000000700000000, 0.0001253100000000 ] - [ 0.0000001300000000, 0.0000000700000000, 0.0001253100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007068100000000 ] - [ 0.0000000000000000, 0.0000029600000000, 0.0007072200000000 ] - [ -0.0000025600000000, -0.0000014800000000, 0.0007072200000000 ] - [ 0.0000025600000000, -0.0000014800000000, 0.0007072200000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0002803500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002793000000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002803500000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002803500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000930700000000 ] - [ 0.0000000000000000, 0.0000029900000000, 0.0000959000000000 ] - [ -0.0000025900000000, -0.0000014900000000, 0.0000959000000000 ] - [ 0.0000025900000000, -0.0000014900000000, 0.0000959000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000574900000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0000534800000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0000534800000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0000534800000000 ] - [ 0.0000000000000000, -0.0000002500000000, -0.0001048700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001048800000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0001048700000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0001048700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0328913100000000 ] - [ 0.0000000000000000, 0.0047158400000000, -0.0092623700000000 ] - [ -0.0040840400000000, -0.0023579200000000, -0.0092623700000000 ] - [ 0.0040840400000000, -0.0023579200000000, -0.0092623700000000 ] - [ 0.0000000000000000, -0.0002742800000000, 0.0003212600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001810900000000 ] - [ -0.0002375400000000, 0.0001371400000000, 0.0003212600000000 ] - [ 0.0002375400000000, 0.0001371400000000, 0.0003212600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002529900000000 ] - [ 0.0000000000000000, -0.0000120300000000, -0.0001320300000000 ] - [ 0.0000104200000000, 0.0000060200000000, -0.0001320300000000 ] - [ -0.0000104200000000, 0.0000060200000000, -0.0001320300000000 ] - [ -0.0000002800000000, 0.0000001600000000, -0.0000666700000000 ] - [ 0.0000002800000000, 0.0000001600000000, -0.0000666700000000 ] - [ 0.0000000000000000, -0.0000003300000000, -0.0000666700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000658200000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0000154100000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0000154100000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0000154100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000176100000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0005553100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005544400000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0005553100000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0005553100000000 ] - [ 0.0000000000000000, -0.0000006000000000, -0.0003477000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003441700000000 ] - [ -0.0000005200000000, 0.0000003000000000, -0.0003477000000000 ] - [ 0.0000005200000000, 0.0000003000000000, -0.0003477000000000 ] - [ -0.0000010900000000, 0.0000006300000000, 0.0005949300000000 ] - [ 0.0000010900000000, 0.0000006300000000, 0.0005949300000000 ] - [ 0.0000000000000000, -0.0000012600000000, 0.0005949300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005950000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003942300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003947800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003947800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003947800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005106900000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0005092600000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0005092600000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0005092600000000 ] - [ 0.0000000000000000, 0.0070029500000000, 0.0089927500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029615300000000 ] - [ 0.0060647300000000, -0.0035014700000000, 0.0089927500000000 ] - [ -0.0060647300000000, -0.0035014700000000, 0.0089927500000000 ] - [ -0.0000135200000000, 0.0000078100000000, 0.0004329800000000 ] - [ 0.0000135200000000, 0.0000078100000000, 0.0004329800000000 ] - [ 0.0000000000000000, -0.0000156100000000, 0.0004329800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000908800000000 ] - [ 0.0000000000000000, -0.0000013300000000, -0.0004351200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004407200000000 ] - [ -0.0000011500000000, 0.0000006700000000, -0.0004351200000000 ] - [ 0.0000011500000000, 0.0000006700000000, -0.0004351200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001671300000000 ] - [ 0.0000000000000000, -0.0000573800000000, -0.0003348600000000 ] - [ 0.0000496900000000, 0.0000286900000000, -0.0003348600000000 ] - [ -0.0000496900000000, 0.0000286900000000, -0.0003348600000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0000772900000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0000772900000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0000772900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000778200000000 ] - [ 0.0061464600000000, -0.0035486600000000, 0.0095332900000000 ] - [ -0.0061464600000000, -0.0035486600000000, 0.0095332900000000 ] - [ 0.0000000000000000, 0.0070973200000000, 0.0095332900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034230100000000 ] - [ -0.0000703700000000, 0.0000406300000000, 0.0001988500000000 ] - [ 0.0000703700000000, 0.0000406300000000, 0.0001988500000000 ] - [ 0.0000000000000000, -0.0000812600000000, 0.0001988500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001495500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007494400000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0007487800000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0007487800000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0007487800000000 ] - [ 0.0000000000000000, -0.0000002900000000, -0.0003661300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003665200000000 ] - [ -0.0000002500000000, 0.0000001500000000, -0.0003661300000000 ] - [ 0.0000002500000000, 0.0000001500000000, -0.0003661300000000 ] - [ 0.0000004400000000, -0.0000002500000000, 0.0002245800000000 ] - [ -0.0000004400000000, -0.0000002500000000, 0.0002245800000000 ] - [ 0.0000000000000000, 0.0000005100000000, 0.0002245800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002248700000000 ] - [ -0.0000004400000000, 0.0000002500000000, 0.0002213200000000 ] - [ 0.0000004400000000, 0.0000002500000000, 0.0002213200000000 ] - [ 0.0000000000000000, -0.0000005100000000, 0.0002213200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002219900000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0001497200000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0001497200000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0001497200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001493700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000715300000000, -0.0004158000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002773500000000 ] - [ 0.0000619500000000, -0.0000357600000000, -0.0004158000000000 ] - [ -0.0000619500000000, -0.0000357600000000, -0.0004158000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003471800000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0003489500000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0003489500000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0003489500000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0003754800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003753500000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0003754800000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0003754800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002056600000000 ] - [ 0.0000000000000000, -0.0000030000000000, 0.0002043600000000 ] - [ 0.0000026000000000, 0.0000015000000000, 0.0002043600000000 ] - [ -0.0000026000000000, 0.0000015000000000, 0.0002043600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002237500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002226500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002237500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002237500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004033000000000 ] - [ 0.0000000000000000, -0.0000029800000000, -0.0004058800000000 ] - [ 0.0000025800000000, 0.0000014900000000, -0.0004058800000000 ] - [ -0.0000025800000000, 0.0000014900000000, -0.0004058800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004498300000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0004463500000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0004463500000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0004463500000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0006056700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006056900000000 ] - [ 0.0000001600000000, -0.0000001000000000, -0.0006056700000000 ] - [ -0.0000001600000000, -0.0000001000000000, -0.0006056700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0328646100000000 ] - [ 0.0000000000000000, -0.0047157600000000, 0.0092829500000000 ] - [ 0.0040839700000000, 0.0023578800000000, 0.0092829500000000 ] - [ -0.0040839700000000, 0.0023578800000000, 0.0092829500000000 ] - [ 0.0000000000000000, 0.0002721800000000, -0.0002702900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001323700000000 ] - [ 0.0002357200000000, -0.0001360900000000, -0.0002702900000000 ] - [ -0.0002357200000000, -0.0001360900000000, -0.0002702900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000117000000000 ] - [ 0.0000000000000000, 0.0000125700000000, -0.0001065300000000 ] - [ -0.0000108900000000, -0.0000062900000000, -0.0001065300000000 ] - [ 0.0000108900000000, -0.0000062900000000, -0.0001065300000000 ] - [ 0.0000002700000000, -0.0000001600000000, 0.0001871100000000 ] - [ -0.0000002700000000, -0.0000001600000000, 0.0001871100000000 ] - [ 0.0000000000000000, 0.0000003100000000, 0.0001871100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001862500000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0002691900000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0002691900000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0002691900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002670100000000 ] - [ 0.0000000000000000, 0.0000001600000000, -0.0003091900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003100900000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0003091900000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0003091900000000 ] - [ 0.0000000000000000, 0.0000005700000000, -0.0000976400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001011000000000 ] - [ 0.0000005000000000, -0.0000002900000000, -0.0000976400000000 ] - [ -0.0000005000000000, -0.0000002900000000, -0.0000976400000000 ] - [ 0.0000011000000000, -0.0000006300000000, 0.0008471400000000 ] - [ -0.0000011000000000, -0.0000006300000000, 0.0008471400000000 ] - [ 0.0000000000000000, 0.0000012700000000, 0.0008471400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008471000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001484800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001479100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001479100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001479100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002617500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002631600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002631600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002631600000000 ] - [ 0.0000000000000000, -0.0072318700000000, -0.0090726600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029490300000000 ] - [ -0.0062629800000000, 0.0036159400000000, -0.0090726600000000 ] - [ 0.0062629800000000, 0.0036159400000000, -0.0090726600000000 ] - [ 0.0000131300000000, -0.0000075800000000, 0.0003929000000000 ] - [ -0.0000131300000000, -0.0000075800000000, 0.0003929000000000 ] - [ 0.0000000000000000, 0.0000151600000000, 0.0003929000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007299700000000 ] - [ 0.0000000000000000, 0.0000013500000000, -0.0001922300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001867300000000 ] - [ 0.0000011700000000, -0.0000006700000000, -0.0001922300000000 ] - [ -0.0000011700000000, -0.0000006700000000, -0.0001922300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001632200000000 ] - [ 0.0000000000000000, 0.0000565100000000, 0.0000039300000000 ] - [ -0.0000489400000000, -0.0000282500000000, 0.0000039300000000 ] - [ 0.0000489400000000, -0.0000282500000000, 0.0000039300000000 ] - [ 0.0000001400000000, -0.0000000800000000, 0.0003303300000000 ] - [ -0.0000001400000000, -0.0000000800000000, 0.0003303300000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0003303300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003298400000000 ] - [ -0.0059490400000000, 0.0034346800000000, -0.0084901200000000 ] - [ 0.0059490400000000, 0.0034346800000000, -0.0084901200000000 ] - [ 0.0000000000000000, -0.0068693600000000, -0.0084901200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024718300000000 ] - [ 0.0000698400000000, -0.0000403200000000, 0.0004324900000000 ] - [ -0.0000698400000000, -0.0000403200000000, 0.0004324900000000 ] - [ 0.0000000000000000, 0.0000806400000000, 0.0004324900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004831400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004991300000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0004997000000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0004997000000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0004997000000000 ] - [ 0.0000000000000000, 0.0000002800000000, -0.0001200200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001196100000000 ] - [ 0.0000002400000000, -0.0000001400000000, -0.0001200200000000 ] - [ -0.0000002400000000, -0.0000001400000000, -0.0001200200000000 ] - [ -0.0000004400000000, 0.0000002500000000, 0.0004775200000000 ] - [ 0.0000004400000000, 0.0000002500000000, 0.0004775200000000 ] - [ 0.0000000000000000, -0.0000005100000000, 0.0004775200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004771500000000 ] - [ 0.0000004400000000, -0.0000002500000000, 0.0004749900000000 ] - [ -0.0000004400000000, -0.0000002500000000, 0.0004749900000000 ] - [ 0.0000000000000000, 0.0000005100000000, 0.0004749900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004743600000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0004032000000000 ] - [ -0.0000002800000000, -0.0000001600000000, 0.0004032000000000 ] - [ 0.0000000000000000, 0.0000003300000000, 0.0004032000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004035800000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000081000000000, 0.0000000400000000, -0.0001198700000000 ] - [ 0.0000082100000000, 0.0000000200000000, -0.0001198500000000 ] - [ -0.0000004200000000, -0.0000050000000000, -0.0001172200000000 ] - [ -0.0000003600000000, 0.0000049000000000, -0.0001225000000000 ] - [ -0.0000045900000000, -0.0000000400000000, -0.0000964900000000 ] - [ 0.0000026300000000, 0.0000000000000000, -0.0000964800000000 ] - [ -0.0000003600000000, -0.0000024000000000, -0.0001009400000000 ] - [ -0.0000002700000000, 0.0000024500000000, -0.0000920100000000 ] - [ 0.0000014200000000, -0.0000000800000000, -0.0001255400000000 ] - [ -0.0000004300000000, -0.0000000600000000, -0.0001255700000000 ] - [ -0.0000005000000000, -0.0000001000000000, -0.0001256700000000 ] - [ -0.0000004500000000, -0.0000000300000000, -0.0001254900000000 ] - [ -0.0002774200000000, 0.0000003600000000, 0.0004552000000000 ] - [ 0.0002578800000000, -0.0000007000000000, 0.0004545200000000 ] - [ 0.0000266400000000, -0.0001750000000000, 0.0003916400000000 ] - [ 0.0000248100000000, 0.0001750300000000, 0.0005177700000000 ] - [ 0.0000004800000000, 0.0000000500000000, 0.0000277900000000 ] - [ -0.0000008600000000, 0.0000000300000000, 0.0000277900000000 ] - [ -0.0000001600000000, 0.0000003600000000, 0.0000277900000000 ] - [ -0.0000002400000000, -0.0000003800000000, 0.0000277700000000 ] - [ -0.0000007900000000, -0.0000000200000000, -0.0001550300000000 ] - [ -0.0000002100000000, -0.0000000400000000, -0.0001550700000000 ] - [ 0.0000000000000000, -0.0000005300000000, -0.0001549300000000 ] - [ -0.0000000100000000, 0.0000003700000000, -0.0001551000000000 ] - [ -0.0000001000000000, -0.0000000700000000, -0.0001961200000000 ] - [ 0.0000003800000000, -0.0000000800000000, -0.0001961500000000 ] - [ -0.0000004500000000, 0.0000001200000000, -0.0001961000000000 ] - [ -0.0000003900000000, -0.0000002200000000, -0.0001961200000000 ] - [ 0.0000004800000000, -0.0000000200000000, -0.0003554400000000 ] - [ -0.0000008600000000, -0.0000000400000000, -0.0003553600000000 ] - [ -0.0000002100000000, 0.0000003900000000, -0.0003553600000000 ] - [ -0.0000002000000000, -0.0000003600000000, -0.0003554000000000 ] - [ -0.0002776000000000, 0.0000000400000000, 0.0000107400000000 ] - [ 0.0002579500000000, -0.0000001700000000, 0.0000109300000000 ] - [ 0.0000258700000000, -0.0001750900000000, -0.0002255900000000 ] - [ 0.0000255200000000, 0.0001751000000000, 0.0002476800000000 ] - [ -0.0337012500000000, 0.0000013500000000, 0.0000165900000000 ] - [ 0.0114391800000000, 0.0000009000000000, 0.0000248700000000 ] - [ 0.0003801600000000, -0.0063847100000000, 0.0041092300000000 ] - [ 0.0003799800000000, 0.0063837000000000, -0.0040582900000000 ] - [ -0.0000012000000000, -0.0000001200000000, -0.0001206800000000 ] - [ -0.0000001900000000, -0.0000001200000000, -0.0001206800000000 ] - [ 0.0000005000000000, -0.0000010900000000, -0.0001289400000000 ] - [ 0.0000005200000000, 0.0000008800000000, -0.0001124400000000 ] - [ -0.0000006600000000, -0.0000003000000000, 0.0000610100000000 ] - [ -0.0000006700000000, 0.0000005900000000, 0.0000612400000000 ] - [ -0.0000003300000000, 0.0000001300000000, 0.0000611700000000 ] - [ 0.0000001000000000, 0.0000001300000000, 0.0000611500000000 ] - [ -0.0000003800000000, -0.0000002000000000, 0.0001429100000000 ] - [ -0.0000003400000000, -0.0000000600000000, 0.0001433400000000 ] - [ 0.0000004700000000, -0.0000001400000000, 0.0001431000000000 ] - [ -0.0000002300000000, -0.0000001300000000, 0.0001430700000000 ] - [ 0.0000036300000000, 0.0000002700000000, -0.0004328700000000 ] - [ -0.0000040100000000, 0.0000002900000000, -0.0004328200000000 ] - [ -0.0000002200000000, 0.0000024900000000, -0.0004325500000000 ] - [ -0.0000002100000000, -0.0000018900000000, -0.0004331500000000 ] - [ 0.0000076900000000, 0.0000000100000000, -0.0002232200000000 ] - [ 0.0000050100000000, 0.0000003000000000, -0.0002237200000000 ] - [ -0.0000222500000000, -0.0000154900000000, -0.0003822400000000 ] - [ -0.0000216700000000, 0.0000156400000000, -0.0000646000000000 ] - [ 0.0000044300000000, 0.0000303200000000, 0.0007581500000000 ] - [ 0.0000045100000000, -0.0000307900000000, 0.0006862900000000 ] - [ -0.0001469600000000, -0.0000001500000000, 0.0007212000000000 ] - [ -0.0000484400000000, 0.0000000100000000, 0.0007230700000000 ] - [ 0.0000006500000000, -0.0000000500000000, -0.0002721300000000 ] - [ 0.0000002800000000, -0.0000000700000000, -0.0002721500000000 ] - [ -0.0000000800000000, 0.0000003800000000, -0.0002720200000000 ] - [ -0.0000001300000000, -0.0000004900000000, -0.0002722800000000 ] - [ -0.0000008400000000, -0.0000001200000000, -0.0003872300000000 ] - [ -0.0000004400000000, -0.0000001100000000, -0.0003872800000000 ] - [ 0.0000000800000000, -0.0000006400000000, -0.0003870900000000 ] - [ 0.0000000500000000, 0.0000003900000000, -0.0003874500000000 ] - [ -0.0000304100000000, 0.0000002900000000, 0.0000036100000000 ] - [ -0.0000828700000000, 0.0000001200000000, 0.0000037000000000 ] - [ 0.0000181900000000, 0.0000580800000000, 0.0002564100000000 ] - [ 0.0000179300000000, -0.0000584100000000, -0.0002494200000000 ] - [ 0.0058611700000000, 0.0032826300000000, 0.0084545700000000 ] - [ 0.0056118100000000, -0.0030949500000000, -0.0073535500000000 ] - [ -0.0009374100000000, 0.0000033200000000, 0.0004133400000000 ] - [ 0.0002143200000000, 0.0000260100000000, 0.0003892300000000 ] - [ -0.0000014200000000, 0.0000001800000000, -0.0003146400000000 ] - [ -0.0000001900000000, 0.0000001800000000, -0.0003146700000000 ] - [ -0.0000005200000000, -0.0000000100000000, -0.0003144400000000 ] - [ -0.0000005200000000, 0.0000003600000000, -0.0003148000000000 ] - [ 0.0002305100000000, -0.0000261800000000, -0.0001424400000000 ] - [ -0.0009371800000000, -0.0000031900000000, -0.0001666100000000 ] - [ 0.0059720600000000, -0.0033372500000000, -0.0082383000000000 ] - [ 0.0057219400000000, 0.0031492700000000, 0.0076295200000000 ] - [ -0.0000000900000000, -0.0000001600000000, 0.0002043800000000 ] - [ -0.0000001100000000, -0.0000001000000000, 0.0002052000000000 ] - [ 0.0000001100000000, -0.0000001200000000, 0.0002047800000000 ] - [ -0.0000000400000000, -0.0000001400000000, 0.0002048300000000 ] - [ -0.0000039400000000, 0.0000981800000000, 0.0004748700000000 ] - [ -0.0000041600000000, -0.0000985200000000, 0.0004797000000000 ] - [ 0.0002033500000000, -0.0000000600000000, 0.0004774300000000 ] - [ -0.0001743900000000, -0.0000001600000000, 0.0004771000000000 ] - [ -0.0000005800000000, -0.0000012400000000, 0.0003135800000000 ] - [ -0.0000005600000000, 0.0000014900000000, 0.0003193500000000 ] - [ -0.0000027900000000, 0.0000001600000000, 0.0003164600000000 ] - [ 0.0000018000000000, 0.0000001600000000, 0.0003165300000000 ] - [ -0.0000002300000000, -0.0000002400000000, -0.0006253700000000 ] - [ 0.0000005000000000, -0.0000002500000000, -0.0006253500000000 ] - [ -0.0000003400000000, -0.0000001900000000, -0.0006251200000000 ] - [ -0.0000003300000000, -0.0000003200000000, -0.0006256500000000 ] - [ -0.0000007000000000, 0.0000001400000000, -0.0002444000000000 ] - [ -0.0000009300000000, 0.0000001600000000, -0.0002443700000000 ] - [ -0.0000011900000000, 0.0000000000000000, -0.0002444200000000 ] - [ -0.0000012100000000, 0.0000003100000000, -0.0002443500000000 ] - [ 0.0000002000000000, 0.0000008500000000, 0.0003557400000000 ] - [ 0.0000001800000000, -0.0000010900000000, 0.0003467100000000 ] - [ -0.0000010100000000, -0.0000001100000000, 0.0003512300000000 ] - [ -0.0000014900000000, -0.0000001400000000, 0.0003511700000000 ] - [ -0.0000004800000000, 0.0000006400000000, 0.0003486600000000 ] - [ -0.0000005300000000, -0.0000003700000000, 0.0003490500000000 ] - [ -0.0000010300000000, 0.0000001400000000, 0.0003488300000000 ] - [ -0.0000014000000000, 0.0000001300000000, 0.0003488500000000 ] - [ -0.0000002300000000, 0.0000000600000000, 0.0002776600000000 ] - [ -0.0000002400000000, 0.0000002100000000, 0.0002774100000000 ] - [ 0.0000005000000000, 0.0000001200000000, 0.0002776400000000 ] - [ -0.0000000800000000, 0.0000001100000000, 0.0002775800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0001327100000000 ] - [ 0.0000000000000000, -0.0000029600000000, 0.0001304900000000 ] - [ 0.0000025600000000, 0.0000014800000000, 0.0001304900000000 ] - [ -0.0000025600000000, 0.0000014800000000, 0.0001304900000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0001559500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001512800000000 ] - [ 0.0000001800000000, -0.0000001000000000, 0.0001559500000000 ] - [ -0.0000001800000000, -0.0000001000000000, 0.0001559500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001261800000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0001257600000000 ] - [ -0.0000001400000000, -0.0000000800000000, 0.0001257600000000 ] - [ 0.0000001400000000, -0.0000000800000000, 0.0001257600000000 ] - [ 0.0000000000000000, 0.0002743100000000, 0.0007523400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006119900000000 ] - [ 0.0002375600000000, -0.0001371600000000, 0.0007523400000000 ] - [ -0.0002375600000000, -0.0001371600000000, 0.0007523400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002836600000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002793200000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002793200000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002793200000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0000947800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000947700000000 ] - [ 0.0000002000000000, -0.0000001200000000, 0.0000947800000000 ] - [ -0.0000002000000000, -0.0000001200000000, 0.0000947800000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0000535100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000524800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000535100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000535100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001062200000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0001055500000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0001055500000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0001055500000000 ] - [ 0.0000000000000000, 0.0000739600000000, 0.0003069200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001674100000000 ] - [ 0.0000640500000000, -0.0000369800000000, 0.0003069200000000 ] - [ -0.0000640500000000, -0.0000369800000000, 0.0003069200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0328212500000000 ] - [ 0.0000000000000000, -0.0047155800000000, -0.0092490900000000 ] - [ 0.0040838200000000, 0.0023577900000000, -0.0092490900000000 ] - [ -0.0040838200000000, 0.0023577900000000, -0.0092490900000000 ] - [ 0.0000000000000000, 0.0000013900000000, -0.0002416700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002472700000000 ] - [ 0.0000012000000000, -0.0000006900000000, -0.0002416700000000 ] - [ -0.0000012000000000, -0.0000006900000000, -0.0002416700000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0000670400000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0000670400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000665000000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0000670400000000 ] - [ -0.0000002800000000, -0.0000001600000000, 0.0000148300000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0000148300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000157000000000 ] - [ 0.0000000000000000, 0.0000003200000000, 0.0000148300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005571900000000 ] - [ 0.0000000000000000, 0.0000018100000000, -0.0005554900000000 ] - [ -0.0000015700000000, -0.0000009100000000, -0.0005554900000000 ] - [ 0.0000015700000000, -0.0000009100000000, -0.0005554900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002257400000000 ] - [ 0.0000000000000000, 0.0000571700000000, -0.0003941200000000 ] - [ -0.0000495100000000, -0.0000285800000000, -0.0003941200000000 ] - [ 0.0000495100000000, -0.0000285800000000, -0.0003941200000000 ] - [ -0.0000132800000000, -0.0000076700000000, 0.0007414000000000 ] - [ 0.0000132800000000, -0.0000076700000000, 0.0007414000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003984500000000 ] - [ 0.0000000000000000, 0.0000153300000000, 0.0007414000000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0003943000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003937700000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0003943000000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0003943000000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0005097400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005101500000000 ] - [ 0.0000002500000000, -0.0000001400000000, -0.0005097400000000 ] - [ -0.0000002500000000, -0.0000001400000000, -0.0005097400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001287500000000 ] - [ 0.0000000000000000, 0.0000120100000000, -0.0000081800000000 ] - [ -0.0000104000000000, -0.0000060100000000, -0.0000081800000000 ] - [ 0.0000104000000000, -0.0000060100000000, -0.0000081800000000 ] - [ 0.0061461600000000, 0.0035484900000000, 0.0094680600000000 ] - [ -0.0061461600000000, 0.0035484900000000, 0.0094680600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033580400000000 ] - [ 0.0000000000000000, -0.0070969800000000, 0.0094680600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004383100000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0004370900000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0004370900000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0004370900000000 ] - [ 0.0000000000000000, -0.0070026400000000, 0.0088220400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027910600000000 ] - [ -0.0060644600000000, 0.0035013200000000, 0.0088220400000000 ] - [ 0.0060644600000000, 0.0035013200000000, 0.0088220400000000 ] - [ -0.0000004000000000, -0.0000002300000000, 0.0000762100000000 ] - [ 0.0000004000000000, -0.0000002300000000, 0.0000762100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000769000000000 ] - [ 0.0000000000000000, 0.0000004700000000, 0.0000762100000000 ] - [ -0.0000703100000000, -0.0000406000000000, 0.0003590200000000 ] - [ 0.0000703100000000, -0.0000406000000000, 0.0003590200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003097700000000 ] - [ 0.0000000000000000, 0.0000811900000000, 0.0003590200000000 ] - [ 0.0000002000000000, 0.0000001100000000, 0.0001883600000000 ] - [ -0.0000002000000000, 0.0000001100000000, 0.0001883600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001905800000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0001883600000000 ] - [ 0.0000000000000000, 0.0000003300000000, -0.0007490100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007482400000000 ] - [ 0.0000002900000000, -0.0000001700000000, -0.0007490100000000 ] - [ -0.0000002900000000, -0.0000001700000000, -0.0007490100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003663200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003667800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003667800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003667800000000 ] - [ -0.0000016600000000, -0.0000009600000000, 0.0002241300000000 ] - [ 0.0000016600000000, -0.0000009600000000, 0.0002241300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002241500000000 ] - [ 0.0000000000000000, 0.0000019200000000, 0.0002241300000000 ] - [ -0.0000002800000000, -0.0000001600000000, 0.0002205300000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0002205300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002201600000000 ] - [ 0.0000000000000000, 0.0000003200000000, 0.0002205300000000 ] - [ 0.0000004000000000, 0.0000002300000000, 0.0001492300000000 ] - [ -0.0000004000000000, 0.0000002300000000, 0.0001492300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001500000000000 ] - [ 0.0000000000000000, -0.0000004600000000, 0.0001492300000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0003735300000000 ] - [ 0.0000000000000000, 0.0000029700000000, -0.0003707300000000 ] - [ -0.0000025700000000, -0.0000014800000000, -0.0003707300000000 ] - [ 0.0000025700000000, -0.0000014800000000, -0.0003707300000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0003488400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003441100000000 ] - [ -0.0000002300000000, 0.0000001300000000, -0.0003488400000000 ] - [ 0.0000002300000000, 0.0000001300000000, -0.0003488400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003762300000000 ] - [ 0.0000000000000000, -0.0000001600000000, -0.0003753300000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0003753300000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0003753300000000 ] - [ 0.0000000000000000, -0.0002723300000000, 0.0001606400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002987900000000 ] - [ -0.0002358500000000, 0.0001361700000000, 0.0001606400000000 ] - [ 0.0002358500000000, 0.0001361700000000, 0.0001606400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002257700000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0002223400000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002223400000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002223400000000 ] - [ 0.0000000000000000, -0.0000002900000000, -0.0004050600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004050200000000 ] - [ -0.0000002500000000, 0.0000001400000000, -0.0004050600000000 ] - [ 0.0000002500000000, 0.0000001400000000, -0.0004050600000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0004467700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004456900000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0004467700000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0004467700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006047900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006049400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006049400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006049400000000 ] - [ 0.0000000000000000, -0.0000715000000000, -0.0002846900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001462700000000 ] - [ -0.0000619200000000, 0.0000357500000000, -0.0002846900000000 ] - [ 0.0000619200000000, 0.0000357500000000, -0.0002846900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0327978700000000 ] - [ 0.0000000000000000, 0.0047157700000000, 0.0092987700000000 ] - [ -0.0040839800000000, -0.0023578900000000, 0.0092987700000000 ] - [ 0.0040839800000000, -0.0023578900000000, 0.0092987700000000 ] - [ 0.0000000000000000, -0.0000013600000000, 0.0000041300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000096200000000 ] - [ -0.0000011800000000, 0.0000006800000000, 0.0000041300000000 ] - [ 0.0000011800000000, 0.0000006800000000, 0.0000041300000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0001858900000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0001858900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001853300000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0001858900000000 ] - [ 0.0000002700000000, 0.0000001600000000, 0.0002683800000000 ] - [ -0.0000002700000000, 0.0000001600000000, 0.0002683800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002675500000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0002683800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003051100000000 ] - [ 0.0000000000000000, -0.0000018100000000, -0.0003071100000000 ] - [ 0.0000015700000000, 0.0000009100000000, -0.0003071100000000 ] - [ -0.0000015700000000, 0.0000009100000000, -0.0003071100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002171800000000 ] - [ 0.0000000000000000, -0.0000563100000000, -0.0000497400000000 ] - [ 0.0000487700000000, 0.0000281600000000, -0.0000497400000000 ] - [ -0.0000487700000000, 0.0000281600000000, -0.0000497400000000 ] - [ 0.0000130000000000, 0.0000075100000000, 0.0007005600000000 ] - [ -0.0000130000000000, 0.0000075100000000, 0.0007005600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010387000000000 ] - [ 0.0000000000000000, -0.0000150100000000, 0.0007005600000000 ] - [ 0.0000000000000000, -0.0000001800000000, -0.0001460900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001466000000000 ] - [ -0.0000001500000000, 0.0000000900000000, -0.0001460900000000 ] - [ 0.0000001500000000, 0.0000000900000000, -0.0001460900000000 ] - [ 0.0000000000000000, -0.0000003100000000, -0.0002605900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002602100000000 ] - [ -0.0000002700000000, 0.0000001500000000, -0.0002605900000000 ] - [ 0.0000002700000000, 0.0000001500000000, -0.0002605900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001388900000000 ] - [ 0.0000000000000000, -0.0000125800000000, 0.0000202700000000 ] - [ 0.0000108900000000, 0.0000062900000000, 0.0000202700000000 ] - [ -0.0000108900000000, 0.0000062900000000, 0.0000202700000000 ] - [ -0.0059487100000000, -0.0034344900000000, -0.0085555100000000 ] - [ 0.0059487100000000, -0.0034344900000000, -0.0085555100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025375600000000 ] - [ 0.0000000000000000, 0.0068689800000000, -0.0085555100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001869500000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0001881400000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0001881400000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0001881400000000 ] - [ 0.0000000000000000, 0.0072319700000000, -0.0092406200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031174700000000 ] - [ 0.0062630700000000, -0.0036159900000000, -0.0092406200000000 ] - [ -0.0062630700000000, -0.0036159900000000, -0.0092406200000000 ] - [ 0.0000004300000000, 0.0000002500000000, 0.0003298800000000 ] - [ -0.0000004300000000, 0.0000002500000000, 0.0003298800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003292200000000 ] - [ 0.0000000000000000, -0.0000004900000000, 0.0003298800000000 ] - [ 0.0000698000000000, 0.0000403000000000, 0.0005927500000000 ] - [ -0.0000698000000000, 0.0000403000000000, 0.0005927500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006432900000000 ] - [ 0.0000000000000000, -0.0000805900000000, 0.0005927500000000 ] - [ -0.0000001700000000, -0.0000001000000000, 0.0004421000000000 ] - [ 0.0000001700000000, -0.0000001000000000, 0.0004421000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004399800000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0004421000000000 ] - [ 0.0000000000000000, -0.0000003300000000, -0.0004974500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004982200000000 ] - [ -0.0000002900000000, 0.0000001600000000, -0.0004974500000000 ] - [ 0.0000002900000000, 0.0000001600000000, -0.0004974500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001175600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001170700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001170700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001170700000000 ] - [ 0.0000016600000000, 0.0000009600000000, 0.0004768100000000 ] - [ -0.0000016600000000, 0.0000009600000000, 0.0004768100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004768700000000 ] - [ 0.0000000000000000, -0.0000019200000000, 0.0004768100000000 ] - [ 0.0000002700000000, 0.0000001600000000, 0.0004742500000000 ] - [ -0.0000002700000000, 0.0000001600000000, 0.0004742500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004746200000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0004742500000000 ] - [ -0.0000003900000000, -0.0000002200000000, 0.0004020000000000 ] - [ 0.0000003900000000, -0.0000002200000000, 0.0004020000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004012100000000 ] - [ 0.0000000000000000, 0.0000004500000000, 0.0004020000000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002302100000000, 0.0000132600000000, -0.0001281600000000 ] - [ -0.0009376700000000, 0.0000061800000000, -0.0001249900000000 ] - [ 0.0057171400000000, -0.0031444200000000, -0.0061475500000000 ] - [ 0.0059776700000000, 0.0033429900000000, 0.0061835500000000 ] - [ -0.0000002100000000, -0.0000000200000000, -0.0000962900000000 ] - [ 0.0000000600000000, 0.0000000000000000, -0.0000962900000000 ] - [ 0.0000009000000000, 0.0000005400000000, -0.0000962600000000 ] - [ 0.0000009500000000, -0.0000004900000000, -0.0000962900000000 ] - [ 0.0000000900000000, -0.0000000900000000, -0.0001253500000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0001253900000000 ] - [ -0.0000001300000000, 0.0000000500000000, -0.0001252700000000 ] - [ -0.0000000700000000, -0.0000001700000000, -0.0001255300000000 ] - [ 0.0000000300000000, -0.0000001000000000, 0.0004550300000000 ] - [ 0.0000001500000000, -0.0000001300000000, 0.0004550300000000 ] - [ -0.0000001300000000, -0.0000002700000000, 0.0004550300000000 ] - [ -0.0000002200000000, 0.0000001200000000, 0.0004550000000000 ] - [ 0.0000001100000000, 0.0000000300000000, 0.0000279800000000 ] - [ 0.0000002800000000, 0.0000000300000000, 0.0000279800000000 ] - [ -0.0000002200000000, 0.0000001800000000, 0.0000280400000000 ] - [ -0.0000002800000000, -0.0000001900000000, 0.0000279200000000 ] - [ 0.0000077700000000, -0.0000001700000000, -0.0001548900000000 ] - [ 0.0000058900000000, 0.0000000600000000, -0.0001546800000000 ] - [ -0.0000214100000000, -0.0000156200000000, -0.0001055400000000 ] - [ -0.0000210200000000, 0.0000157100000000, -0.0002042500000000 ] - [ -0.0000000500000000, -0.0000000700000000, -0.0001959200000000 ] - [ -0.0000004100000000, -0.0000000800000000, -0.0001959500000000 ] - [ -0.0000008300000000, -0.0000003000000000, -0.0001958700000000 ] - [ -0.0000007800000000, 0.0000002100000000, -0.0001959700000000 ] - [ 0.0000009200000000, -0.0000000100000000, -0.0003552800000000 ] - [ -0.0000013200000000, -0.0000000200000000, -0.0003552300000000 ] - [ -0.0000002900000000, 0.0000007100000000, -0.0003548300000000 ] - [ -0.0000002400000000, -0.0000006900000000, -0.0003556500000000 ] - [ -0.0000289900000000, -0.0000000700000000, 0.0000102500000000 ] - [ -0.0000822800000000, -0.0000007700000000, 0.0000100500000000 ] - [ 0.0000191900000000, 0.0000589900000000, 0.0000214200000000 ] - [ 0.0000177400000000, -0.0000572600000000, 0.0000000800000000 ] - [ -0.0000014200000000, 0.0000000400000000, 0.0000255500000000 ] - [ 0.0000006000000000, 0.0000000100000000, 0.0000255800000000 ] - [ 0.0000008500000000, -0.0000013000000000, 0.0000264600000000 ] - [ 0.0000007600000000, 0.0000012300000000, 0.0000246400000000 ] - [ -0.0273909300000000, -0.0001854700000000, -0.0003837700000000 ] - [ 0.0106558600000000, -0.0000057900000000, -0.0001247400000000 ] - [ 0.0019647500000000, -0.0050083400000000, 0.0000010800000000 ] - [ 0.0019747000000000, 0.0050210700000000, -0.0002427300000000 ] - [ -0.0000003500000000, -0.0000000100000000, 0.0000625800000000 ] - [ -0.0000005700000000, 0.0000003400000000, 0.0000605300000000 ] - [ -0.0000009200000000, 0.0000001200000000, 0.0000615300000000 ] - [ 0.0000003300000000, 0.0000001400000000, 0.0000615200000000 ] - [ 0.0000085100000000, -0.0000304800000000, 0.0001114700000000 ] - [ 0.0000083400000000, 0.0000303800000000, 0.0001754100000000 ] - [ -0.0000442900000000, -0.0000001600000000, 0.0001433500000000 ] - [ 0.0000288900000000, -0.0000002300000000, 0.0001434200000000 ] - [ -0.0000008200000000, 0.0000002800000000, -0.0004336400000000 ] - [ -0.0000004200000000, 0.0000002900000000, -0.0004335900000000 ] - [ -0.0000004900000000, 0.0000001000000000, -0.0004336300000000 ] - [ -0.0000004900000000, 0.0000005000000000, -0.0004335800000000 ] - [ -0.0000005600000000, 0.0000001100000000, -0.0002241300000000 ] - [ -0.0000000700000000, 0.0000001200000000, -0.0002241300000000 ] - [ -0.0000003300000000, -0.0000000200000000, -0.0002242300000000 ] - [ -0.0000003100000000, 0.0000002600000000, -0.0002241700000000 ] - [ -0.0000001500000000, 0.0000000600000000, 0.0007221500000000 ] - [ -0.0000001500000000, -0.0000002900000000, 0.0007223700000000 ] - [ 0.0000001300000000, -0.0000001500000000, 0.0007222700000000 ] - [ 0.0000003000000000, -0.0000001300000000, 0.0007222900000000 ] - [ 0.0000008100000000, -0.0000000500000000, -0.0002728900000000 ] - [ 0.0000004000000000, -0.0000000800000000, -0.0002729000000000 ] - [ 0.0000008700000000, 0.0000002200000000, -0.0002729000000000 ] - [ 0.0000008400000000, -0.0000003200000000, -0.0002729100000000 ] - [ 0.0000025100000000, -0.0000001100000000, -0.0003880200000000 ] - [ -0.0000003000000000, -0.0000001100000000, -0.0003880400000000 ] - [ 0.0000003300000000, 0.0000002400000000, -0.0003870400000000 ] - [ 0.0000003100000000, -0.0000004700000000, -0.0003890900000000 ] - [ -0.0000062600000000, 0.0000001500000000, 0.0000030500000000 ] - [ 0.0001260400000000, 0.0000002300000000, 0.0000024100000000 ] - [ -0.0000159100000000, 0.0000057000000000, 0.0000029900000000 ] - [ -0.0000156000000000, -0.0000052700000000, 0.0000039300000000 ] - [ 0.0000002300000000, -0.0000007000000000, 0.0004153600000000 ] - [ 0.0000002400000000, 0.0000009800000000, 0.0004100600000000 ] - [ -0.0000012100000000, 0.0000001400000000, 0.0004127400000000 ] - [ -0.0000026600000000, 0.0000001500000000, 0.0004127200000000 ] - [ -0.0000062600000000, 0.0000001100000000, -0.0003151500000000 ] - [ 0.0001262400000000, -0.0000000100000000, -0.0003158800000000 ] - [ -0.0000158400000000, 0.0000056000000000, -0.0003035500000000 ] - [ -0.0000158000000000, -0.0000054300000000, -0.0003274200000000 ] - [ 0.0000027100000000, -0.0000001000000000, -0.0001666700000000 ] - [ -0.0000003200000000, -0.0000001100000000, -0.0001667000000000 ] - [ 0.0000002800000000, 0.0000002600000000, -0.0001664200000000 ] - [ 0.0000002800000000, -0.0000004300000000, -0.0001668400000000 ] - [ 0.0000005800000000, -0.0000003500000000, 0.0002052500000000 ] - [ 0.0000005700000000, 0.0000001100000000, 0.0002049700000000 ] - [ 0.0000001600000000, -0.0000001200000000, 0.0002051100000000 ] - [ -0.0000001300000000, -0.0000001300000000, 0.0002051900000000 ] - [ 0.0004679300000000, -0.0002806500000000, -0.0001527200000000 ] - [ 0.0004627700000000, 0.0002736300000000, 0.0010942100000000 ] - [ -0.0000146600000000, -0.0000004200000000, 0.0004781200000000 ] - [ -0.0000221400000000, -0.0000006100000000, 0.0004783400000000 ] - [ 0.0018051200000000, -0.0022293200000000, 0.0038335200000000 ] - [ 0.0018100500000000, 0.0022068900000000, -0.0031731800000000 ] - [ -0.0020342300000000, -0.0000056500000000, 0.0003109700000000 ] - [ -0.0007428100000000, -0.0000048400000000, 0.0003153500000000 ] - [ -0.0000005200000000, -0.0000002400000000, -0.0006261600000000 ] - [ 0.0000006800000000, -0.0000002500000000, -0.0006261400000000 ] - [ 0.0000009000000000, -0.0000001300000000, -0.0006261900000000 ] - [ 0.0000009000000000, -0.0000003800000000, -0.0006261900000000 ] - [ -0.0000005100000000, 0.0000001500000000, -0.0002452400000000 ] - [ -0.0000000200000000, 0.0000001600000000, -0.0002452200000000 ] - [ -0.0000003200000000, 0.0000000500000000, -0.0002453300000000 ] - [ -0.0000003400000000, 0.0000002700000000, -0.0002451300000000 ] - [ 0.0000005400000000, -0.0000002700000000, 0.0003513000000000 ] - [ 0.0000005100000000, 0.0000000300000000, 0.0003515700000000 ] - [ 0.0000002500000000, -0.0000001200000000, 0.0003514100000000 ] - [ -0.0000000200000000, -0.0000001600000000, 0.0003513600000000 ] - [ -0.0000003500000000, 0.0000003000000000, 0.0003491300000000 ] - [ -0.0000003900000000, -0.0000000400000000, 0.0003490600000000 ] - [ -0.0000000700000000, 0.0000001500000000, 0.0003490600000000 ] - [ -0.0000000100000000, 0.0000001400000000, 0.0003491000000000 ] - [ -0.0000004000000000, 0.0000003600000000, 0.0002778800000000 ] - [ -0.0000004100000000, -0.0000000800000000, 0.0002779600000000 ] - [ -0.0000000100000000, 0.0000001200000000, 0.0002780200000000 ] - [ -0.0000000100000000, 0.0000001200000000, 0.0002779500000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0093005400000000, 0.0089578400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028377800000000 ] - [ -0.0080545000000000, 0.0046502700000000, 0.0089578400000000 ] - [ 0.0080545000000000, 0.0046502700000000, 0.0089578400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002212600000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0002207200000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0002207200000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0002207200000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0002492000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002489000000000 ] - [ 0.0000000600000000, -0.0000000400000000, -0.0002492000000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0002492000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003308100000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0003311400000000 ] - [ -0.0000001300000000, -0.0000000800000000, 0.0003311400000000 ] - [ 0.0000001300000000, -0.0000000800000000, 0.0003311400000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0000963700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000958200000000 ] - [ 0.0000001300000000, -0.0000000700000000, -0.0000963700000000 ] - [ -0.0000001300000000, -0.0000000700000000, -0.0000963700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001561400000000 ] - [ 0.0000000000000000, -0.0001842700000000, -0.0003249400000000 ] - [ 0.0001595900000000, 0.0000921400000000, -0.0003249400000000 ] - [ -0.0001595900000000, 0.0000921400000000, -0.0003249400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003191100000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0003204600000000 ] - [ 0.0000001300000000, 0.0000000700000000, -0.0003204600000000 ] - [ -0.0000001300000000, 0.0000000700000000, -0.0003204600000000 ] - [ 0.0000000000000000, 0.0000042600000000, -0.0004799500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004762500000000 ] - [ 0.0000036900000000, -0.0000021300000000, -0.0004799500000000 ] - [ -0.0000036900000000, -0.0000021300000000, -0.0004799500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001211300000000 ] - [ 0.0000000000000000, 0.0002884200000000, -0.0000039600000000 ] - [ -0.0002497800000000, -0.0001442100000000, -0.0000039600000000 ] - [ 0.0002497800000000, -0.0001442100000000, -0.0000039600000000 ] - [ 0.0000000000000000, -0.0000097500000000, -0.0000966600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001023400000000 ] - [ -0.0000084400000000, 0.0000048800000000, -0.0000966600000000 ] - [ 0.0000084400000000, 0.0000048800000000, -0.0000966600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0371928700000000 ] - [ 0.0000000000000000, -0.0001372700000000, -0.0019055300000000 ] - [ 0.0001188800000000, 0.0000686300000000, -0.0019055300000000 ] - [ -0.0001188800000000, 0.0000686300000000, -0.0019055300000000 ] - [ 0.0000015600000000, -0.0000009000000000, 0.0001232900000000 ] - [ -0.0000015600000000, -0.0000009000000000, 0.0001232900000000 ] - [ 0.0000000000000000, 0.0000018100000000, 0.0001232900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001214500000000 ] - [ -0.0000650200000000, 0.0000375400000000, 0.0002182600000000 ] - [ 0.0000650200000000, 0.0000375400000000, 0.0002182600000000 ] - [ 0.0000000000000000, -0.0000750800000000, 0.0002182600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001599200000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0003719400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003720200000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0003719400000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0003719400000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0001616400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001614800000000 ] - [ 0.0000000600000000, -0.0000000300000000, -0.0001616400000000 ] - [ -0.0000000600000000, -0.0000000300000000, -0.0001616400000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0007834900000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0007834900000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0007834900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007833800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002102900000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0002111700000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0002111700000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0002111700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003188400000000 ] - [ 0.0000000000000000, -0.0000002500000000, -0.0003278200000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0003278200000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0003278200000000 ] - [ 0.0000000000000000, -0.0000134900000000, -0.0000207300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003593600000000 ] - [ -0.0000116800000000, 0.0000067500000000, -0.0000207300000000 ] - [ 0.0000116800000000, 0.0000067500000000, -0.0000207300000000 ] - [ -0.0000002000000000, 0.0000001100000000, 0.0004768100000000 ] - [ 0.0000002000000000, 0.0000001100000000, 0.0004768100000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0004768100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004677800000000 ] - [ 0.0000000000000000, 0.0000006300000000, -0.0003408500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000456000000000 ] - [ 0.0000005400000000, -0.0000003100000000, -0.0003408500000000 ] - [ -0.0000005400000000, -0.0000003100000000, -0.0003408500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000977100000000 ] - [ 0.0000000000000000, -0.0000011100000000, -0.0001068600000000 ] - [ 0.0000009600000000, 0.0000005600000000, -0.0001068600000000 ] - [ -0.0000009600000000, 0.0000005600000000, -0.0001068600000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0002669200000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0002669200000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0002669200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002667500000000 ] - [ -0.0004740300000000, 0.0002736800000000, 0.0011027300000000 ] - [ 0.0004740300000000, 0.0002736800000000, 0.0011027300000000 ] - [ 0.0000000000000000, -0.0005473600000000, 0.0011027300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003823800000000 ] - [ 0.0035063500000000, -0.0020243900000000, 0.0040936400000000 ] - [ -0.0035063500000000, -0.0020243900000000, 0.0040936400000000 ] - [ 0.0000000000000000, 0.0040487800000000, 0.0040936400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006784200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005636500000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0005628800000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0005628800000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0005628800000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0001831000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001828400000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0001831000000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0001831000000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0004137900000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0004137900000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0004137900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004134900000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0004109900000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0004109900000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0004109900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004108800000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0003393400000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0003393400000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003393400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003391000000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0090214800000000, -0.0091058200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030718900000000 ] - [ 0.0078128300000000, -0.0045107400000000, -0.0091058200000000 ] - [ -0.0078128300000000, -0.0045107400000000, -0.0091058200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000291800000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0000284100000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0000284100000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0000284100000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0000003000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000005800000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0000003000000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0000003000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005810900000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0005808200000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0005808200000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0005808200000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0001535200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001529900000000 ] - [ -0.0000001300000000, 0.0000000700000000, 0.0001535200000000 ] - [ 0.0000001300000000, 0.0000000700000000, 0.0001535200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001527500000000 ] - [ 0.0000000000000000, 0.0001830300000000, 0.0000154100000000 ] - [ -0.0001585100000000, -0.0000915100000000, 0.0000154100000000 ] - [ 0.0001585100000000, -0.0000915100000000, 0.0000154100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000729800000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0000716100000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0000716100000000 ] - [ 0.0000001300000000, -0.0000000800000000, -0.0000716100000000 ] - [ 0.0000000000000000, -0.0000042700000000, -0.0002299300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002336400000000 ] - [ -0.0000037000000000, 0.0000021400000000, -0.0002299300000000 ] - [ 0.0000037000000000, 0.0000021400000000, -0.0002299300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001411500000000 ] - [ 0.0000000000000000, -0.0002959500000000, 0.0000236100000000 ] - [ 0.0002563000000000, 0.0001479800000000, 0.0000236100000000 ] - [ -0.0002563000000000, 0.0001479800000000, 0.0000236100000000 ] - [ 0.0000000000000000, 0.0000100200000000, 0.0001476900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001535500000000 ] - [ 0.0000086700000000, -0.0000050100000000, 0.0001476900000000 ] - [ -0.0000086700000000, -0.0000050100000000, 0.0001476900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0365227300000000 ] - [ 0.0000000000000000, 0.0001441600000000, 0.0016758200000000 ] - [ -0.0001248500000000, -0.0000720800000000, 0.0016758200000000 ] - [ 0.0001248500000000, -0.0000720800000000, 0.0016758200000000 ] - [ -0.0000015700000000, 0.0000009100000000, -0.0000038100000000 ] - [ 0.0000015700000000, 0.0000009100000000, -0.0000038100000000 ] - [ 0.0000000000000000, -0.0000018200000000, -0.0000038100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000020800000000 ] - [ 0.0000646100000000, -0.0000373000000000, 0.0000655100000000 ] - [ -0.0000646100000000, -0.0000373000000000, 0.0000655100000000 ] - [ 0.0000000000000000, 0.0000746000000000, 0.0000655100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001232900000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0004936400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004935800000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0004936400000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0004936400000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0002844000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002845300000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0002844000000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0002844000000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0006575300000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0006575300000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0006575300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006575900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003334400000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0003326500000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0003326500000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0003326500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004544700000000 ] - [ 0.0000000000000000, 0.0000002500000000, -0.0004455200000000 ] - [ -0.0000002200000000, -0.0000001300000000, -0.0004455200000000 ] - [ 0.0000002200000000, -0.0000001300000000, -0.0004455200000000 ] - [ 0.0000000000000000, 0.0000139200000000, 0.0000309200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003591300000000 ] - [ 0.0000120500000000, -0.0000069600000000, 0.0000309200000000 ] - [ -0.0000120500000000, -0.0000069600000000, 0.0000309200000000 ] - [ 0.0000002000000000, -0.0000001100000000, 0.0003464800000000 ] - [ -0.0000002000000000, -0.0000001100000000, 0.0003464800000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0003464800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003557300000000 ] - [ 0.0000000000000000, -0.0000004800000000, -0.0002882600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006731600000000 ] - [ -0.0000004100000000, 0.0000002400000000, -0.0002882600000000 ] - [ 0.0000004100000000, 0.0000002400000000, -0.0002882600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002341300000000 ] - [ 0.0000000000000000, 0.0000011400000000, -0.0002246400000000 ] - [ -0.0000009800000000, -0.0000005700000000, -0.0002246400000000 ] - [ 0.0000009800000000, -0.0000005700000000, -0.0002246400000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0001398300000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0001398300000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0001398300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001401300000000 ] - [ 0.0004893900000000, -0.0002825500000000, -0.0001705700000000 ] - [ -0.0004893900000000, -0.0002825500000000, -0.0001705700000000 ] - [ 0.0000000000000000, 0.0005651000000000, -0.0001705700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005738300000000 ] - [ -0.0034550200000000, 0.0019947600000000, -0.0033983200000000 ] - [ 0.0034550200000000, 0.0019947600000000, -0.0033983200000000 ] - [ 0.0000000000000000, -0.0039895200000000, -0.0033983200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013088200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006855800000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0006863700000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0006863700000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0006863700000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0003039700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003042000000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0003039700000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0003039700000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0002874100000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0002874100000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0002874100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002876900000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0002845500000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0002845500000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0002845500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002847500000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0002125900000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0002125900000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0002125900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002128300000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000001500000000, -0.0000011600000000, -0.0001198300000000 ] - [ -0.0000000700000000, 0.0000012200000000, -0.0001204100000000 ] - [ -0.0000022200000000, -0.0000000600000000, -0.0001201200000000 ] - [ 0.0000019900000000, -0.0000000300000000, -0.0001201200000000 ] - [ 0.0000002500000000, -0.0000004600000000, -0.0000968900000000 ] - [ 0.0000002600000000, 0.0000004200000000, -0.0000966100000000 ] - [ -0.0000004800000000, 0.0000000600000000, -0.0000967300000000 ] - [ -0.0000005300000000, 0.0000000000000000, -0.0000967400000000 ] - [ -0.0000000400000000, -0.0000001700000000, -0.0001255800000000 ] - [ -0.0000001800000000, 0.0000000300000000, -0.0001260700000000 ] - [ 0.0000004200000000, -0.0000000300000000, -0.0001258500000000 ] - [ 0.0000000600000000, -0.0000001000000000, -0.0001258700000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0004545900000000 ] - [ 0.0000001100000000, -0.0000001600000000, 0.0004547300000000 ] - [ 0.0000002200000000, -0.0000000700000000, 0.0004546600000000 ] - [ 0.0000002700000000, -0.0000000700000000, 0.0004546300000000 ] - [ 0.0000008500000000, 0.0000006500000000, 0.0000267300000000 ] - [ 0.0000008900000000, -0.0000005300000000, 0.0000284800000000 ] - [ -0.0000008200000000, -0.0000000500000000, 0.0000276000000000 ] - [ -0.0000002000000000, -0.0000000100000000, 0.0000275800000000 ] - [ -0.0000039900000000, -0.0000984300000000, -0.0002255300000000 ] - [ -0.0000039900000000, 0.0000982600000000, -0.0000851000000000 ] - [ -0.0001743300000000, -0.0000000500000000, -0.0001552900000000 ] - [ 0.0002042000000000, -0.0000000200000000, -0.0001553300000000 ] - [ 0.0000036700000000, -0.0000313200000000, -0.0002091400000000 ] - [ 0.0000052800000000, 0.0000300900000000, -0.0001828400000000 ] - [ -0.0000487400000000, 0.0000000100000000, -0.0001968200000000 ] - [ -0.0001473800000000, 0.0000027600000000, -0.0001960900000000 ] - [ 0.0056060100000000, 0.0030900100000000, 0.0055556900000000 ] - [ 0.0058679800000000, -0.0032880500000000, -0.0065407700000000 ] - [ -0.0009371000000000, -0.0000064500000000, -0.0003502200000000 ] - [ 0.0002145700000000, -0.0000149600000000, -0.0003463100000000 ] - [ 0.0000000500000000, 0.0000000800000000, 0.0000106100000000 ] - [ 0.0000001600000000, -0.0000002200000000, 0.0000106700000000 ] - [ 0.0000003900000000, -0.0000001000000000, 0.0000106100000000 ] - [ 0.0000008200000000, -0.0000000300000000, 0.0000106200000000 ] - [ -0.0000001800000000, -0.0000002100000000, 0.0000249400000000 ] - [ -0.0000001600000000, 0.0000002100000000, 0.0000251200000000 ] - [ 0.0000004800000000, -0.0000000100000000, 0.0000250200000000 ] - [ 0.0000002200000000, 0.0000000000000000, 0.0000250400000000 ] - [ 0.0000000900000000, -0.0000003300000000, -0.0001195400000000 ] - [ 0.0000003400000000, 0.0000000700000000, -0.0001227600000000 ] - [ -0.0000002900000000, -0.0000001100000000, -0.0001210700000000 ] - [ 0.0000010100000000, -0.0000001000000000, -0.0001211000000000 ] - [ -0.0269187800000000, 0.0002005600000000, 0.0003303300000000 ] - [ 0.0107437900000000, 0.0000052200000000, 0.0000649000000000 ] - [ 0.0019945300000000, -0.0050597200000000, 0.0002195000000000 ] - [ 0.0019848100000000, 0.0050481700000000, -0.0000983400000000 ] - [ 0.0000289500000000, -0.0000000500000000, 0.0001436000000000 ] - [ -0.0000063000000000, 0.0000000700000000, 0.0001437800000000 ] - [ -0.0000463700000000, -0.0000231000000000, 0.0003118000000000 ] - [ -0.0000461100000000, 0.0000230100000000, -0.0000247200000000 ] - [ 0.0000002300000000, 0.0000004600000000, -0.0004333700000000 ] - [ 0.0000002500000000, 0.0000001200000000, -0.0004330700000000 ] - [ -0.0000003100000000, 0.0000002900000000, -0.0004332300000000 ] - [ -0.0000000800000000, 0.0000003200000000, -0.0004332000000000 ] - [ -0.0000003500000000, -0.0000000900000000, -0.0002238500000000 ] - [ -0.0000003200000000, 0.0000003200000000, -0.0002237900000000 ] - [ 0.0000000700000000, 0.0000001200000000, -0.0002238700000000 ] - [ 0.0000000200000000, 0.0000001200000000, -0.0002238700000000 ] - [ -0.0000004200000000, -0.0000001000000000, 0.0007222700000000 ] - [ 0.0000007000000000, -0.0000001300000000, 0.0007222700000000 ] - [ 0.0000009700000000, -0.0000000100000000, 0.0007223200000000 ] - [ 0.0000009500000000, -0.0000002800000000, 0.0007222600000000 ] - [ 0.0000008800000000, -0.0000008400000000, -0.0002727400000000 ] - [ 0.0000008800000000, 0.0000007000000000, -0.0002723400000000 ] - [ -0.0000004900000000, -0.0000000500000000, -0.0002726200000000 ] - [ -0.0000019700000000, -0.0000000400000000, -0.0002725700000000 ] - [ 0.0018098300000000, -0.0022069800000000, 0.0030787500000000 ] - [ 0.0018065600000000, 0.0022289400000000, -0.0038815900000000 ] - [ -0.0020333300000000, 0.0000065700000000, -0.0003812800000000 ] - [ -0.0007421300000000, 0.0000046000000000, -0.0003862300000000 ] - [ 0.0000002400000000, 0.0000004500000000, 0.0000038100000000 ] - [ 0.0000002200000000, -0.0000001100000000, 0.0000033200000000 ] - [ -0.0000005900000000, 0.0000001700000000, 0.0000035700000000 ] - [ -0.0000002600000000, 0.0000001700000000, 0.0000035900000000 ] - [ 0.0000002800000000, 0.0000001300000000, 0.0004128600000000 ] - [ -0.0000001500000000, 0.0000001400000000, 0.0004128600000000 ] - [ 0.0000003300000000, 0.0000004200000000, 0.0004128200000000 ] - [ 0.0000003400000000, -0.0000001300000000, 0.0004128900000000 ] - [ 0.0000081000000000, 0.0000307500000000, -0.0003798600000000 ] - [ 0.0000081600000000, -0.0000302700000000, -0.0002503100000000 ] - [ 0.0000285100000000, 0.0000001200000000, -0.0003150300000000 ] - [ -0.0000447300000000, 0.0000001800000000, -0.0003149500000000 ] - [ 0.0000003100000000, 0.0000000900000000, -0.0001662600000000 ] - [ 0.0000003300000000, -0.0000002900000000, -0.0001662800000000 ] - [ 0.0000006500000000, -0.0000000900000000, -0.0001662600000000 ] - [ 0.0000006800000000, -0.0000000700000000, -0.0001662200000000 ] - [ 0.0000288400000000, 0.0000001800000000, 0.0002050000000000 ] - [ -0.0000062500000000, 0.0000005600000000, 0.0002057600000000 ] - [ -0.0000459300000000, -0.0000238400000000, 0.0002361900000000 ] - [ -0.0000469700000000, 0.0000225800000000, 0.0001743100000000 ] - [ 0.0000002000000000, -0.0000001200000000, 0.0004776500000000 ] - [ 0.0000005500000000, -0.0000001500000000, 0.0004775700000000 ] - [ 0.0000001900000000, -0.0000003400000000, 0.0004777200000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0004775000000000 ] - [ 0.0000015800000000, 0.0000001200000000, 0.0003168500000000 ] - [ -0.0000007300000000, 0.0000001300000000, 0.0003169000000000 ] - [ -0.0000002800000000, 0.0000004300000000, 0.0003165800000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0003172200000000 ] - [ -0.0000000700000000, -0.0000000700000000, -0.0006259400000000 ] - [ -0.0000000100000000, -0.0000004100000000, -0.0006256900000000 ] - [ 0.0000002500000000, -0.0000002700000000, -0.0006258400000000 ] - [ 0.0000003900000000, -0.0000002400000000, -0.0006258900000000 ] - [ 0.0004644000000000, 0.0002758700000000, -0.0007235300000000 ] - [ 0.0004706600000000, -0.0002817800000000, 0.0002461600000000 ] - [ -0.0000226100000000, 0.0000000700000000, -0.0002451400000000 ] - [ -0.0000154100000000, -0.0000035900000000, -0.0002486600000000 ] - [ 0.0000007000000000, -0.0000001100000000, 0.0003515100000000 ] - [ 0.0000003500000000, -0.0000001200000000, 0.0003516600000000 ] - [ 0.0000009600000000, 0.0000002400000000, 0.0003516000000000 ] - [ 0.0000009600000000, -0.0000005000000000, 0.0003514700000000 ] - [ 0.0000017600000000, 0.0000001100000000, 0.0003492000000000 ] - [ -0.0000007800000000, 0.0000001500000000, 0.0003491600000000 ] - [ -0.0000003200000000, 0.0000004200000000, 0.0003489400000000 ] - [ -0.0000002800000000, -0.0000001200000000, 0.0003493600000000 ] - [ -0.0000003600000000, 0.0000001500000000, 0.0002779900000000 ] - [ 0.0000000500000000, 0.0000001400000000, 0.0002780400000000 ] - [ -0.0000002600000000, -0.0000000700000000, 0.0002780800000000 ] - [ -0.0000002700000000, 0.0000003100000000, 0.0002780400000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000026900000000, -0.0000015500000000, -0.0002473600000000 ] - [ 0.0000026900000000, -0.0000015500000000, -0.0002473600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002449900000000 ] - [ 0.0000000000000000, 0.0000031000000000, -0.0002473600000000 ] - [ -0.0000001300000000, 0.0000000800000000, -0.0002241200000000 ] - [ 0.0000001300000000, 0.0000000800000000, -0.0002241200000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0002241200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002245900000000 ] - [ 0.0000003200000000, 0.0000001800000000, -0.0002521700000000 ] - [ -0.0000003200000000, 0.0000001800000000, -0.0002521700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002522800000000 ] - [ 0.0000000000000000, -0.0000003700000000, -0.0002521700000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0003280500000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0003280500000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0003280500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003283600000000 ] - [ 0.0000048300000000, 0.0000027900000000, -0.0000990300000000 ] - [ -0.0000048300000000, 0.0000027900000000, -0.0000990300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000991400000000 ] - [ 0.0000000000000000, -0.0000055800000000, -0.0000990300000000 ] - [ -0.0000024200000000, 0.0000014000000000, -0.0002718700000000 ] - [ 0.0000024200000000, 0.0000014000000000, -0.0002718700000000 ] - [ 0.0000000000000000, -0.0000028000000000, -0.0002718700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003217700000000 ] - [ 0.0000368400000000, -0.0000212700000000, -0.0001739600000000 ] - [ -0.0000368400000000, -0.0000212700000000, -0.0001739600000000 ] - [ 0.0000000000000000, 0.0000425300000000, -0.0001739600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005211500000000 ] - [ 0.0077827300000000, 0.0044933600000000, 0.0086088800000000 ] - [ -0.0077827300000000, 0.0044933600000000, 0.0086088800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025884100000000 ] - [ 0.0000000000000000, -0.0089867200000000, 0.0086088800000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0001160600000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0001160600000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0001160600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001155800000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0001014600000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0001014600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001009000000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0001014600000000 ] - [ 0.0000009100000000, -0.0000005200000000, -0.0000578600000000 ] - [ -0.0000009100000000, -0.0000005200000000, -0.0000578600000000 ] - [ 0.0000000000000000, 0.0000010500000000, -0.0000578600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000595400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0367015000000000 ] - [ 0.0000000000000000, -0.0001872800000000, -0.0016642900000000 ] - [ 0.0001621900000000, 0.0000936400000000, -0.0016642900000000 ] - [ -0.0001621900000000, 0.0000936400000000, -0.0016642900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001168500000000 ] - [ 0.0000000000000000, 0.0000357800000000, 0.0002547900000000 ] - [ -0.0000309900000000, -0.0000178900000000, 0.0002547900000000 ] - [ 0.0000309900000000, -0.0000178900000000, 0.0002547900000000 ] - [ -0.0000000600000000, -0.0000000300000000, -0.0003701000000000 ] - [ 0.0000000600000000, -0.0000000300000000, -0.0003701000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003703600000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0003701000000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0001599300000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0001599300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001601600000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0001599300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007852100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007859400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007859400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007859400000000 ] - [ 0.0000027700000000, -0.0000016000000000, -0.0002075200000000 ] - [ -0.0000027700000000, -0.0000016000000000, -0.0002075200000000 ] - [ 0.0000000000000000, 0.0000031900000000, -0.0002075200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002167000000000 ] - [ 0.0034779000000000, -0.0020079700000000, 0.0033268500000000 ] - [ -0.0034779000000000, -0.0020079700000000, 0.0033268500000000 ] - [ 0.0000000000000000, 0.0040159400000000, 0.0033268500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013812800000000 ] - [ 0.0000001600000000, 0.0000000900000000, 0.0000667500000000 ] - [ -0.0000001600000000, 0.0000000900000000, 0.0000667500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000664400000000 ] - [ 0.0000000000000000, -0.0000001900000000, 0.0000667500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004773700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004765100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004765100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004765100000000 ] - [ -0.0000318500000000, -0.0000183900000000, -0.0002390600000000 ] - [ 0.0000318500000000, -0.0000183900000000, -0.0002390600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002967700000000 ] - [ 0.0000000000000000, 0.0000367700000000, -0.0002390600000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0001033800000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0001033800000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0001033800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001036100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001767400000000 ] - [ 0.0000000000000000, 0.0001972200000000, 0.0003175000000000 ] - [ -0.0001708000000000, -0.0000986100000000, 0.0003175000000000 ] - [ 0.0001708000000000, -0.0000986100000000, 0.0003175000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005404500000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0005419000000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0005419000000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0005419000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003857300000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0003792800000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0003792800000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0003792800000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0005620700000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0005620700000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0005620700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005623700000000 ] - [ -0.0006372700000000, -0.0003679300000000, 0.0004064200000000 ] - [ 0.0006372700000000, -0.0003679300000000, 0.0004064200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003430600000000 ] - [ 0.0000000000000000, 0.0007358500000000, 0.0004064200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004162500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004155100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004155100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004155100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004186200000000 ] - [ 0.0000000000000000, 0.0000001800000000, 0.0004114900000000 ] - [ -0.0000001600000000, -0.0000000900000000, 0.0004114900000000 ] - [ 0.0000001600000000, -0.0000000900000000, 0.0004114900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003404300000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0003420000000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0003420000000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0003420000000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000027100000000, 0.0000015600000000, 0.0000058400000000 ] - [ -0.0000027100000000, 0.0000015600000000, 0.0000058400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000034500000000 ] - [ 0.0000000000000000, -0.0000031300000000, 0.0000058400000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0000295500000000 ] - [ -0.0000001300000000, -0.0000000700000000, 0.0000295500000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0000295500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000299500000000 ] - [ -0.0000003100000000, -0.0000001800000000, 0.0000004300000000 ] - [ 0.0000003100000000, -0.0000001800000000, 0.0000004300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000005700000000 ] - [ 0.0000000000000000, 0.0000003500000000, 0.0000004300000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0005816500000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0005816500000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0005816500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005813300000000 ] - [ -0.0000047200000000, -0.0000027300000000, 0.0001539800000000 ] - [ 0.0000047200000000, -0.0000027300000000, 0.0001539800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001541000000000 ] - [ 0.0000000000000000, 0.0000054500000000, 0.0001539800000000 ] - [ 0.0000023300000000, -0.0000013400000000, -0.0000397300000000 ] - [ -0.0000023300000000, -0.0000013400000000, -0.0000397300000000 ] - [ 0.0000000000000000, 0.0000026900000000, -0.0000397300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000107300000000 ] - [ -0.0000351600000000, 0.0000203000000000, -0.0002165600000000 ] - [ 0.0000351600000000, 0.0000203000000000, -0.0002165600000000 ] - [ 0.0000000000000000, -0.0000406000000000, -0.0002165600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001216800000000 ] - [ -0.0080236700000000, -0.0046324700000000, -0.0094144000000000 ] - [ 0.0080236700000000, -0.0046324700000000, -0.0094144000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033080300000000 ] - [ 0.0000000000000000, 0.0092649300000000, -0.0094144000000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0001364400000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0001364400000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0001364400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001359100000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0001501900000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0001501900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001496300000000 ] - [ 0.0000000000000000, -0.0000001900000000, 0.0001501900000000 ] - [ -0.0000009100000000, 0.0000005200000000, -0.0001819000000000 ] - [ 0.0000009100000000, 0.0000005200000000, -0.0001819000000000 ] - [ 0.0000000000000000, -0.0000010500000000, -0.0001819000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001802600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0372600000000000 ] - [ 0.0000000000000000, 0.0001794600000000, 0.0017765500000000 ] - [ -0.0001554200000000, -0.0000897300000000, 0.0017765500000000 ] - [ 0.0001554200000000, -0.0000897300000000, 0.0017765500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001692000000000 ] - [ 0.0000000000000000, -0.0000357000000000, 0.0000302000000000 ] - [ 0.0000309200000000, 0.0000178500000000, 0.0000302000000000 ] - [ -0.0000309200000000, 0.0000178500000000, 0.0000302000000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0004947700000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0004947700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004945300000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0004947700000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0002852800000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0002852800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002851200000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0002852800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006572900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006564600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006564600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006564600000000 ] - [ -0.0000026900000000, 0.0000015500000000, -0.0003356700000000 ] - [ 0.0000026900000000, 0.0000015500000000, -0.0003356700000000 ] - [ 0.0000000000000000, -0.0000031100000000, -0.0003356700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003267400000000 ] - [ -0.0035294100000000, 0.0020377100000000, -0.0041622300000000 ] - [ 0.0035294100000000, 0.0020377100000000, -0.0041622300000000 ] - [ 0.0000000000000000, -0.0040754100000000, -0.0041622300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006086800000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0000576900000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0000576900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000573900000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0000576900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003474400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003482500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003482500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003482500000000 ] - [ 0.0000321100000000, 0.0000185400000000, -0.0003887200000000 ] - [ -0.0000321100000000, 0.0000185400000000, -0.0003887200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003305500000000 ] - [ 0.0000000000000000, -0.0000370800000000, -0.0003887200000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0002274400000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0002274400000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0002274400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002272200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002290800000000 ] - [ 0.0000000000000000, -0.0001920700000000, 0.0000921800000000 ] - [ 0.0001663400000000, 0.0000960300000000, 0.0000921800000000 ] - [ -0.0001663400000000, 0.0000960300000000, 0.0000921800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004133900000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0004119100000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0004119100000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0004119100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002464300000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0002530100000000 ] - [ 0.0000002200000000, 0.0000001200000000, 0.0002530100000000 ] - [ -0.0000002200000000, 0.0000001200000000, 0.0002530100000000 ] - [ 0.0000000600000000, -0.0000000400000000, -0.0006865100000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0006865100000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0006865100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006862700000000 ] - [ 0.0006172100000000, 0.0003563500000000, -0.0008712500000000 ] - [ -0.0006172100000000, 0.0003563500000000, -0.0008712500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001478100000000 ] - [ 0.0000000000000000, -0.0007126900000000, -0.0008712500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002865700000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002872600000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002872600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002872600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002787700000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0002856900000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0002856900000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0002856900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002130400000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0002114500000000 ] - [ -0.0000001100000000, -0.0000000700000000, 0.0002114500000000 ] - [ 0.0000001100000000, -0.0000000700000000, 0.0002114500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000040700000000, 0.0000984600000000, -0.0001903900000000 ] - [ -0.0000040200000000, -0.0000983000000000, -0.0000498200000000 ] - [ 0.0002041400000000, -0.0000001000000000, -0.0001201500000000 ] - [ -0.0001744100000000, -0.0000000700000000, -0.0001201000000000 ] - [ 0.0000001000000000, 0.0000000500000000, -0.0000968200000000 ] - [ 0.0000001300000000, -0.0000000800000000, -0.0000966500000000 ] - [ 0.0000002500000000, 0.0000000500000000, -0.0000967200000000 ] - [ 0.0000003900000000, 0.0000000000000000, -0.0000967200000000 ] - [ 0.0000002200000000, 0.0000003400000000, -0.0001259100000000 ] - [ 0.0000001000000000, -0.0000004900000000, -0.0001256600000000 ] - [ -0.0000006900000000, -0.0000000400000000, -0.0001258100000000 ] - [ -0.0000005600000000, -0.0000000900000000, -0.0001258400000000 ] - [ -0.0000001000000000, 0.0000001100000000, 0.0004546100000000 ] - [ -0.0000001200000000, -0.0000003500000000, 0.0004548000000000 ] - [ 0.0000003100000000, -0.0000000600000000, 0.0004547000000000 ] - [ 0.0000004400000000, -0.0000000800000000, 0.0004546700000000 ] - [ -0.0000000200000000, -0.0000000400000000, 0.0000278000000000 ] - [ -0.0000000300000000, 0.0000001000000000, 0.0000274400000000 ] - [ 0.0000005000000000, -0.0000000200000000, 0.0000276100000000 ] - [ 0.0000000500000000, 0.0000000000000000, 0.0000276300000000 ] - [ 0.0056057000000000, -0.0030897300000000, 0.0057559900000000 ] - [ 0.0058676200000000, 0.0032876300000000, -0.0063404100000000 ] - [ 0.0002147900000000, 0.0000149200000000, -0.0001459900000000 ] - [ -0.0009370200000000, 0.0000063900000000, -0.0001498700000000 ] - [ 0.0000009000000000, -0.0000006800000000, -0.0001973000000000 ] - [ 0.0000008900000000, 0.0000004700000000, -0.0001956100000000 ] - [ -0.0000001300000000, -0.0000000400000000, -0.0001964500000000 ] - [ -0.0000007900000000, -0.0000000100000000, -0.0001964500000000 ] - [ 0.0000035700000000, 0.0000312000000000, -0.0003682700000000 ] - [ 0.0000052300000000, -0.0000301500000000, -0.0003419300000000 ] - [ -0.0001471400000000, -0.0000027700000000, -0.0003551900000000 ] - [ -0.0000486800000000, -0.0000000500000000, -0.0003559700000000 ] - [ -0.0000001100000000, 0.0000011200000000, 0.0000109700000000 ] - [ -0.0000000100000000, -0.0000012700000000, 0.0000103600000000 ] - [ 0.0000020400000000, -0.0000001100000000, 0.0000106400000000 ] - [ -0.0000021200000000, -0.0000000300000000, 0.0000106500000000 ] - [ 0.0000000600000000, -0.0000001400000000, 0.0000250000000000 ] - [ 0.0000000600000000, 0.0000001400000000, 0.0000251000000000 ] - [ 0.0000008200000000, -0.0000000100000000, 0.0000250300000000 ] - [ 0.0000003300000000, 0.0000000000000000, 0.0000250700000000 ] - [ 0.0000086000000000, -0.0000306800000000, -0.0001859500000000 ] - [ 0.0000086900000000, 0.0000303400000000, -0.0000563600000000 ] - [ -0.0000442100000000, -0.0000001300000000, -0.0001210200000000 ] - [ 0.0000290500000000, -0.0000000600000000, -0.0001211300000000 ] - [ 0.0000283200000000, -0.0000001600000000, 0.0000613400000000 ] - [ -0.0000066700000000, -0.0000005100000000, 0.0000621300000000 ] - [ -0.0000473200000000, -0.0000225200000000, 0.0000307100000000 ] - [ -0.0000462200000000, 0.0000238000000000, 0.0000925100000000 ] - [ -0.0269157300000000, -0.0002004400000000, 0.0004094500000000 ] - [ 0.0107442000000000, -0.0000056700000000, 0.0001469200000000 ] - [ 0.0019851900000000, -0.0050479800000000, -0.0000164000000000 ] - [ 0.0019950800000000, 0.0050598300000000, 0.0003015700000000 ] - [ -0.0000002400000000, 0.0000000700000000, -0.0004332700000000 ] - [ -0.0000002100000000, 0.0000005100000000, -0.0004331800000000 ] - [ 0.0000001500000000, 0.0000002900000000, -0.0004332400000000 ] - [ 0.0000001500000000, 0.0000003100000000, -0.0004332300000000 ] - [ -0.0000002900000000, -0.0000000700000000, -0.0002238400000000 ] - [ -0.0000002600000000, 0.0000003000000000, -0.0002238400000000 ] - [ 0.0000000700000000, 0.0000001100000000, -0.0002239100000000 ] - [ 0.0000000500000000, 0.0000001200000000, -0.0002239100000000 ] - [ 0.0000007600000000, -0.0000001000000000, 0.0007223600000000 ] - [ 0.0000003200000000, -0.0000001300000000, 0.0007223700000000 ] - [ 0.0000008100000000, 0.0000001200000000, 0.0007224100000000 ] - [ 0.0000007900000000, -0.0000004100000000, 0.0007223500000000 ] - [ 0.0000000600000000, 0.0000001000000000, -0.0002726600000000 ] - [ 0.0000000700000000, -0.0000002300000000, -0.0002724800000000 ] - [ 0.0000003300000000, -0.0000000500000000, -0.0002725800000000 ] - [ 0.0000004600000000, -0.0000000500000000, -0.0002725900000000 ] - [ 0.0004637100000000, -0.0002750500000000, -0.0008650100000000 ] - [ 0.0004699300000000, 0.0002810100000000, 0.0001016800000000 ] - [ -0.0000146900000000, 0.0000036100000000, -0.0003916300000000 ] - [ -0.0000220500000000, -0.0000000200000000, -0.0003880600000000 ] - [ -0.0000004500000000, 0.0000003900000000, 0.0000051600000000 ] - [ -0.0000002300000000, 0.0000000000000000, 0.0000017800000000 ] - [ 0.0000004400000000, 0.0000001700000000, 0.0000035600000000 ] - [ -0.0000008400000000, 0.0000001700000000, 0.0000035700000000 ] - [ -0.0000002700000000, 0.0000001300000000, 0.0004129400000000 ] - [ 0.0000000900000000, 0.0000001500000000, 0.0004129300000000 ] - [ -0.0000002900000000, -0.0000000700000000, 0.0004128400000000 ] - [ -0.0000002800000000, 0.0000003600000000, 0.0004130300000000 ] - [ 0.0018092500000000, 0.0022069500000000, 0.0031512800000000 ] - [ 0.0018059400000000, -0.0022287500000000, -0.0038088500000000 ] - [ -0.0007426800000000, -0.0000045300000000, -0.0003135600000000 ] - [ -0.0020337800000000, -0.0000065200000000, -0.0003085900000000 ] - [ 0.0000007700000000, -0.0000003900000000, -0.0001661400000000 ] - [ 0.0000007800000000, 0.0000001700000000, -0.0001664800000000 ] - [ 0.0000002900000000, -0.0000000900000000, -0.0001662900000000 ] - [ -0.0000000400000000, -0.0000000800000000, -0.0001662600000000 ] - [ 0.0000022500000000, -0.0000001100000000, 0.0002053600000000 ] - [ -0.0000003200000000, -0.0000001200000000, 0.0002053200000000 ] - [ 0.0000001700000000, 0.0000001500000000, 0.0002055100000000 ] - [ 0.0000001700000000, -0.0000004200000000, 0.0002052000000000 ] - [ 0.0000020400000000, -0.0000001200000000, 0.0004777500000000 ] - [ -0.0000002900000000, -0.0000001600000000, 0.0004776600000000 ] - [ 0.0000002200000000, 0.0000001600000000, 0.0004779800000000 ] - [ 0.0000002000000000, -0.0000004000000000, 0.0004774400000000 ] - [ 0.0000285100000000, 0.0000000600000000, 0.0003169200000000 ] - [ -0.0000067500000000, -0.0000000500000000, 0.0003173100000000 ] - [ -0.0000466200000000, -0.0000230000000000, 0.0001487100000000 ] - [ -0.0000468200000000, 0.0000231400000000, 0.0004853800000000 ] - [ 0.0000005800000000, -0.0000004200000000, -0.0006259500000000 ] - [ 0.0000006300000000, -0.0000000600000000, -0.0006256900000000 ] - [ 0.0000002900000000, -0.0000002700000000, -0.0006258400000000 ] - [ 0.0000000700000000, -0.0000002300000000, -0.0006258800000000 ] - [ 0.0000003100000000, 0.0000009500000000, -0.0002450400000000 ] - [ 0.0000002900000000, -0.0000006200000000, -0.0002446000000000 ] - [ -0.0000025600000000, 0.0000001500000000, -0.0002448400000000 ] - [ -0.0000011000000000, 0.0000001700000000, -0.0002448700000000 ] - [ -0.0000004100000000, -0.0000001200000000, 0.0003515600000000 ] - [ 0.0000006900000000, -0.0000001200000000, 0.0003517000000000 ] - [ 0.0000009600000000, 0.0000000300000000, 0.0003515600000000 ] - [ 0.0000009500000000, -0.0000003000000000, 0.0003515700000000 ] - [ -0.0000003300000000, 0.0000001200000000, 0.0003492700000000 ] - [ 0.0000000400000000, 0.0000001400000000, 0.0003492100000000 ] - [ -0.0000002900000000, -0.0000000400000000, 0.0003491800000000 ] - [ -0.0000002700000000, 0.0000003300000000, 0.0003492500000000 ] - [ 0.0000002100000000, 0.0000001400000000, 0.0002780500000000 ] - [ -0.0000001000000000, 0.0000001400000000, 0.0002780900000000 ] - [ 0.0000005200000000, 0.0000004700000000, 0.0002781200000000 ] - [ 0.0000005200000000, -0.0000002300000000, 0.0002781400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000023700000000, -0.0000013700000000, -0.0002366700000000 ] - [ 0.0000023700000000, -0.0000013700000000, -0.0002366700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002867000000000 ] - [ 0.0000000000000000, 0.0000027400000000, -0.0002366700000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0002239500000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0002239500000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0002239500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002237600000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0002524200000000 ] - [ 0.0000001300000000, -0.0000000800000000, -0.0002524200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002528100000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0002524200000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0003280900000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0003280900000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0003280900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003286200000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0000993000000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0000993000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000994000000000 ] - [ 0.0000000000000000, -0.0000002500000000, -0.0000993000000000 ] - [ 0.0077822700000000, -0.0044930900000000, 0.0088094800000000 ] - [ -0.0077822700000000, -0.0044930900000000, 0.0088094800000000 ] - [ 0.0000000000000000, 0.0089861900000000, 0.0088094800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027891300000000 ] - [ 0.0000049000000000, -0.0000028300000000, -0.0003225200000000 ] - [ -0.0000049000000000, -0.0000028300000000, -0.0003225200000000 ] - [ 0.0000000000000000, 0.0000056600000000, -0.0003225200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003226700000000 ] - [ 0.0000368300000000, 0.0000212700000000, -0.0003333500000000 ] - [ -0.0000368300000000, 0.0000212700000000, -0.0003333500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006799800000000 ] - [ 0.0000000000000000, -0.0000425300000000, -0.0003333500000000 ] - [ -0.0000027000000000, 0.0000015600000000, -0.0001165500000000 ] - [ 0.0000027000000000, 0.0000015600000000, -0.0001165500000000 ] - [ 0.0000000000000000, -0.0000031100000000, -0.0001165500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001141900000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0001014200000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0001014200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001008800000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0001014200000000 ] - [ -0.0000318700000000, 0.0000184000000000, -0.0000448900000000 ] - [ 0.0000318700000000, 0.0000184000000000, -0.0000448900000000 ] - [ 0.0000000000000000, -0.0000368000000000, -0.0000448900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001027900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000331600000000 ] - [ 0.0000000000000000, -0.0001968300000000, 0.0001737700000000 ] - [ 0.0001704600000000, 0.0000984200000000, 0.0001737700000000 ] - [ -0.0001704600000000, 0.0000984200000000, 0.0001737700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0366197100000000 ] - [ 0.0000000000000000, 0.0001873700000000, -0.0015829100000000 ] - [ -0.0001622600000000, -0.0000936800000000, -0.0015829100000000 ] - [ 0.0001622600000000, -0.0000936800000000, -0.0015829100000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0003702900000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0003702900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003705900000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0003702900000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0001599300000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0001599300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001602200000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0001599300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007866200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007857600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007857600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007857600000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0002098900000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0002098900000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0002098900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002099500000000 ] - [ -0.0006354600000000, 0.0003668800000000, 0.0002618500000000 ] - [ 0.0006354600000000, 0.0003668800000000, 0.0002618500000000 ] - [ 0.0000000000000000, -0.0007337600000000, 0.0002618500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004856600000000 ] - [ 0.0000009000000000, 0.0000005200000000, 0.0000667900000000 ] - [ -0.0000009000000000, 0.0000005200000000, 0.0000667900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000652000000000 ] - [ 0.0000000000000000, -0.0000010300000000, 0.0000667900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004757200000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0004772100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004772100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004772100000000 ] - [ 0.0034777700000000, 0.0020078900000000, 0.0033992700000000 ] - [ -0.0034777700000000, 0.0020078900000000, 0.0033992700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013085200000000 ] - [ 0.0000000000000000, -0.0040157900000000, 0.0033992700000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0001031500000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0001031500000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0001031500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001034500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002744200000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0002672600000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0002672600000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0002672600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005466300000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0005400600000000 ] - [ 0.0000002200000000, 0.0000001300000000, 0.0005400600000000 ] - [ -0.0000002200000000, 0.0000001300000000, 0.0005400600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002901400000000 ] - [ 0.0000000000000000, -0.0000357800000000, 0.0004283400000000 ] - [ 0.0000309900000000, 0.0000178900000000, 0.0004283400000000 ] - [ -0.0000309900000000, 0.0000178900000000, 0.0004283400000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0005615600000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0005615600000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0005615600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005618100000000 ] - [ 0.0000027600000000, 0.0000015900000000, -0.0001792300000000 ] - [ -0.0000027600000000, 0.0000015900000000, -0.0001792300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001884100000000 ] - [ 0.0000000000000000, -0.0000031900000000, -0.0001792300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004150400000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0004158300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004158300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004158300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004121200000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0004137300000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0004137300000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0004137300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003421300000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0003414400000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0003414400000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0003414400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000022500000000, 0.0000013000000000, -0.0000047500000000 ] - [ -0.0000022500000000, 0.0000013000000000, -0.0000047500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000458400000000 ] - [ 0.0000000000000000, -0.0000026000000000, -0.0000047500000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0000294900000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0000294900000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0000294900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000292300000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0000007800000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0000007800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000011700000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0000007800000000 ] - [ 0.0000001500000000, -0.0000000900000000, 0.0005816800000000 ] - [ -0.0000001500000000, -0.0000000900000000, 0.0005816800000000 ] - [ 0.0000000000000000, 0.0000001800000000, 0.0005816800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005811300000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0001542100000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0001542100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001543000000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0001542100000000 ] - [ -0.0080231600000000, 0.0046321700000000, -0.0092142700000000 ] - [ 0.0080231600000000, 0.0046321700000000, -0.0092142700000000 ] - [ 0.0000000000000000, -0.0092643400000000, -0.0092142700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031080500000000 ] - [ -0.0000047100000000, 0.0000027200000000, -0.0000715800000000 ] - [ 0.0000047100000000, 0.0000027200000000, -0.0000715800000000 ] - [ 0.0000000000000000, -0.0000054300000000, -0.0000715800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000714900000000 ] - [ -0.0000352400000000, -0.0000203400000000, -0.0003750500000000 ] - [ 0.0000352400000000, -0.0000203400000000, -0.0003750500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000372600000000 ] - [ 0.0000000000000000, 0.0000406900000000, -0.0003750500000000 ] - [ 0.0000027400000000, -0.0000015800000000, 0.0001370100000000 ] - [ -0.0000027400000000, -0.0000015800000000, 0.0001370100000000 ] - [ 0.0000000000000000, 0.0000031600000000, 0.0001370100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001345800000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0001502400000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0001502400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001497100000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0001502400000000 ] - [ 0.0000321300000000, -0.0000185500000000, -0.0001947700000000 ] - [ -0.0000321300000000, -0.0000185500000000, -0.0001947700000000 ] - [ 0.0000000000000000, 0.0000370900000000, -0.0001947700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001365700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000852600000000 ] - [ 0.0000000000000000, 0.0001917500000000, -0.0000514200000000 ] - [ -0.0001660600000000, -0.0000958700000000, -0.0000514200000000 ] - [ 0.0001660600000000, -0.0000958700000000, -0.0000514200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0373305800000000 ] - [ 0.0000000000000000, -0.0001795200000000, 0.0018592300000000 ] - [ 0.0001554700000000, 0.0000897600000000, 0.0018592300000000 ] - [ -0.0001554700000000, 0.0000897600000000, 0.0018592300000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0004943500000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0004943500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004940700000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0004943500000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002851100000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002851100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002848900000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0002851100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006558700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006566700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006566700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006566700000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0003330000000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0003330000000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0003330000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003329400000000 ] - [ 0.0006154100000000, -0.0003553100000000, -0.0010125600000000 ] - [ -0.0006154100000000, -0.0003553100000000, -0.0010125600000000 ] - [ 0.0000000000000000, 0.0007106200000000, -0.0010125600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002910900000000 ] - [ -0.0000009100000000, -0.0000005300000000, -0.0000575200000000 ] - [ 0.0000009100000000, -0.0000005300000000, -0.0000575200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000559200000000 ] - [ 0.0000000000000000, 0.0000010500000000, -0.0000575200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003490500000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0003475300000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0003475300000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0003475300000000 ] - [ -0.0035292900000000, -0.0020376400000000, -0.0040894100000000 ] - [ 0.0035292900000000, -0.0020376400000000, -0.0040894100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006814400000000 ] - [ 0.0000000000000000, 0.0040752700000000, -0.0040894100000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0002274900000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0002274900000000 ] - [ 0.0000000000000000, -0.0000001800000000, -0.0002274900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002271900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001339800000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0001408800000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0001408800000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0001408800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004072400000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0004138200000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0004138200000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0004138200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003428000000000 ] - [ 0.0000000000000000, 0.0000357200000000, 0.0002037700000000 ] - [ -0.0000309400000000, -0.0000178600000000, 0.0002037700000000 ] - [ 0.0000309400000000, -0.0000178600000000, 0.0002037700000000 ] - [ 0.0000000600000000, -0.0000000400000000, -0.0006867500000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0006867500000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0006867500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006865300000000 ] - [ -0.0000027200000000, -0.0000015700000000, -0.0003069200000000 ] - [ 0.0000027200000000, -0.0000015700000000, -0.0003069200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002979700000000 ] - [ 0.0000000000000000, 0.0000031400000000, -0.0003069200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002876800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002868600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002868600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002868600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002850800000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0002834600000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0002834600000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0002834600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002112500000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0002119400000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0002119400000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0002119400000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000006200000000, 0.0000000200000000, -0.0001196800000000 ] - [ 0.0000003500000000, 0.0000000100000000, -0.0001196900000000 ] - [ -0.0000002500000000, -0.0000003500000000, -0.0001196800000000 ] - [ -0.0000001900000000, 0.0000002800000000, -0.0001196800000000 ] - [ 0.0002306400000000, -0.0000131400000000, -0.0001047900000000 ] - [ -0.0009385700000000, -0.0000061500000000, -0.0001016800000000 ] - [ 0.0059773200000000, -0.0033425500000000, 0.0061947800000000 ] - [ 0.0057171200000000, 0.0031440700000000, -0.0061122600000000 ] - [ -0.0000279400000000, -0.0000001200000000, -0.0001261300000000 ] - [ -0.0000824700000000, 0.0000006200000000, -0.0001263600000000 ] - [ 0.0000177400000000, 0.0000572900000000, -0.0001365200000000 ] - [ 0.0000192200000000, -0.0000592500000000, -0.0001147900000000 ] - [ 0.0001412300000000, -0.0000002000000000, 0.0004551700000000 ] - [ -0.0001109900000000, -0.0000000600000000, 0.0004551300000000 ] - [ -0.0000126100000000, 0.0000885700000000, 0.0005486500000000 ] - [ -0.0000124000000000, -0.0000889600000000, 0.0003614900000000 ] - [ -0.0000029600000000, 0.0000000600000000, 0.0000280600000000 ] - [ 0.0000013500000000, 0.0000000500000000, 0.0000280500000000 ] - [ -0.0000000200000000, -0.0000008400000000, 0.0000287200000000 ] - [ -0.0000000900000000, 0.0000008000000000, 0.0000273500000000 ] - [ 0.0000001500000000, -0.0000000100000000, -0.0001548500000000 ] - [ 0.0000002800000000, -0.0000000300000000, -0.0001548900000000 ] - [ 0.0000000500000000, -0.0000000100000000, -0.0001549800000000 ] - [ 0.0000000300000000, -0.0000001500000000, -0.0001547000000000 ] - [ 0.0000000400000000, -0.0000000700000000, -0.0001960100000000 ] - [ 0.0000005200000000, -0.0000000800000000, -0.0001960400000000 ] - [ -0.0000000500000000, -0.0000000200000000, -0.0001958000000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0001962100000000 ] - [ -0.0000002900000000, 0.0000000000000000, -0.0003551900000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0003551400000000 ] - [ 0.0000008600000000, 0.0000005000000000, -0.0003551800000000 ] - [ 0.0000009000000000, -0.0000004700000000, -0.0003551400000000 ] - [ 0.0000004800000000, -0.0000000700000000, 0.0000111000000000 ] - [ 0.0000005800000000, -0.0000000700000000, 0.0000110900000000 ] - [ 0.0000001100000000, 0.0000001500000000, 0.0000111300000000 ] - [ 0.0000001100000000, -0.0000002900000000, 0.0000110100000000 ] - [ 0.0000045300000000, 0.0000000100000000, 0.0000254600000000 ] - [ -0.0000037800000000, -0.0000000100000000, 0.0000254800000000 ] - [ 0.0000001400000000, 0.0000022200000000, 0.0000239600000000 ] - [ 0.0000000700000000, -0.0000022200000000, 0.0000269800000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0001213400000000 ] - [ 0.0000003000000000, -0.0000001100000000, -0.0001213500000000 ] - [ 0.0000000900000000, -0.0000002500000000, -0.0001214100000000 ] - [ 0.0000000900000000, 0.0000000400000000, -0.0001212700000000 ] - [ 0.0000001100000000, 0.0000002800000000, 0.0000613400000000 ] - [ 0.0000001300000000, 0.0000000000000000, 0.0000614400000000 ] - [ -0.0000004400000000, 0.0000001300000000, 0.0000614400000000 ] - [ -0.0000001300000000, 0.0000001400000000, 0.0000614200000000 ] - [ 0.0000001000000000, -0.0000003500000000, 0.0001434500000000 ] - [ 0.0000001200000000, 0.0000001000000000, 0.0001433300000000 ] - [ 0.0000004700000000, -0.0000001300000000, 0.0001433300000000 ] - [ 0.0000005000000000, -0.0000001300000000, 0.0001433400000000 ] - [ -0.0273673600000000, 0.0001853300000000, -0.0006975300000000 ] - [ 0.0106312400000000, 0.0000054800000000, -0.0004366200000000 ] - [ 0.0019767400000000, -0.0050052600000000, -0.0005470500000000 ] - [ 0.0019669500000000, 0.0049932700000000, -0.0003186800000000 ] - [ 0.0000336100000000, 0.0000002000000000, -0.0002240600000000 ] - [ 0.0000283000000000, 0.0000003800000000, -0.0002244900000000 ] - [ -0.0000481700000000, -0.0000437300000000, -0.0003864000000000 ] - [ -0.0000479400000000, 0.0000444100000000, -0.0000619900000000 ] - [ 0.0000060500000000, -0.0000364900000000, 0.0007348100000000 ] - [ 0.0000060600000000, 0.0000363100000000, 0.0007093700000000 ] - [ -0.0000886000000000, -0.0000001900000000, 0.0007221700000000 ] - [ 0.0000691100000000, -0.0000001600000000, 0.0007222600000000 ] - [ 0.0000010800000000, -0.0000000300000000, -0.0002728100000000 ] - [ -0.0000008000000000, -0.0000000600000000, -0.0002728200000000 ] - [ -0.0000000600000000, 0.0000006100000000, -0.0002722200000000 ] - [ -0.0000001000000000, -0.0000007200000000, -0.0002734000000000 ] - [ -0.0000003000000000, -0.0000001000000000, -0.0003879500000000 ] - [ 0.0000001000000000, -0.0000001000000000, -0.0003879900000000 ] - [ 0.0000000600000000, -0.0000003100000000, -0.0003880000000000 ] - [ 0.0000000400000000, 0.0000000800000000, -0.0003879800000000 ] - [ -0.0000002700000000, 0.0000001700000000, 0.0000033900000000 ] - [ 0.0000000900000000, 0.0000001700000000, 0.0000032300000000 ] - [ -0.0000002800000000, -0.0000000500000000, 0.0000032200000000 ] - [ -0.0000002800000000, 0.0000003900000000, 0.0000034600000000 ] - [ -0.0000005500000000, 0.0000007000000000, 0.0004140200000000 ] - [ -0.0000005500000000, -0.0000004300000000, 0.0004114200000000 ] - [ 0.0000010300000000, 0.0000001400000000, 0.0004127100000000 ] - [ -0.0000015300000000, 0.0000001400000000, 0.0004127000000000 ] - [ -0.0000008600000000, 0.0000001800000000, -0.0003153000000000 ] - [ 0.0000002500000000, 0.0000001800000000, -0.0003153400000000 ] - [ 0.0000005000000000, 0.0000003200000000, -0.0003152800000000 ] - [ 0.0000005000000000, 0.0000000300000000, -0.0003153100000000 ] - [ 0.0000010000000000, -0.0000001000000000, -0.0001665100000000 ] - [ -0.0000008800000000, -0.0000001100000000, -0.0001665600000000 ] - [ -0.0000001100000000, 0.0000005700000000, -0.0001622300000000 ] - [ -0.0000001100000000, -0.0000007200000000, -0.0001707500000000 ] - [ -0.0000001100000000, -0.0000002900000000, 0.0002050800000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0002051500000000 ] - [ 0.0000003200000000, -0.0000001200000000, 0.0002051200000000 ] - [ 0.0000001900000000, -0.0000001300000000, 0.0002051900000000 ] - [ 0.0000006100000000, 0.0000000600000000, 0.0004776600000000 ] - [ 0.0000006100000000, -0.0000003400000000, 0.0004773000000000 ] - [ -0.0000001800000000, -0.0000001100000000, 0.0004775000000000 ] - [ 0.0000002800000000, -0.0000001100000000, 0.0004774800000000 ] - [ -0.0000003300000000, -0.0000000600000000, 0.0003167200000000 ] - [ -0.0000003100000000, 0.0000003200000000, 0.0003167400000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0003167200000000 ] - [ 0.0000000100000000, 0.0000001600000000, 0.0003167900000000 ] - [ -0.0000066300000000, -0.0000002200000000, -0.0006263300000000 ] - [ 0.0001254000000000, -0.0000003100000000, -0.0006268000000000 ] - [ -0.0000153800000000, 0.0000048500000000, -0.0006255400000000 ] - [ -0.0000156900000000, -0.0000054400000000, -0.0006262800000000 ] - [ -0.0000003500000000, 0.0000001500000000, -0.0002451100000000 ] - [ 0.0000000500000000, 0.0000001600000000, -0.0002450700000000 ] - [ -0.0000002700000000, -0.0000000300000000, -0.0002451200000000 ] - [ -0.0000003000000000, 0.0000003500000000, -0.0002450300000000 ] - [ 0.0018227900000000, 0.0022171100000000, 0.0038754600000000 ] - [ 0.0018275500000000, -0.0021949200000000, -0.0031458200000000 ] - [ -0.0007221200000000, 0.0000048100000000, 0.0003499200000000 ] - [ -0.0019956800000000, 0.0000056800000000, 0.0003456100000000 ] - [ 0.0000014700000000, 0.0000011900000000, 0.0003518600000000 ] - [ 0.0000014600000000, -0.0000009300000000, 0.0003461600000000 ] - [ -0.0000018600000000, 0.0000001400000000, 0.0003490100000000 ] - [ -0.0000004000000000, 0.0000001400000000, 0.0003490500000000 ] - [ 0.0004681600000000, 0.0002812500000000, -0.0003547700000000 ] - [ 0.0004629300000000, -0.0002742000000000, 0.0008967700000000 ] - [ -0.0000224400000000, 0.0000006200000000, 0.0002787300000000 ] - [ -0.0000154300000000, 0.0000004100000000, 0.0002784200000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0002443100000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0002440600000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002440600000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002440600000000 ] - [ 0.0000000000000000, 0.0092870700000000, 0.0089790400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028808400000000 ] - [ 0.0080428400000000, -0.0046435300000000, 0.0089790400000000 ] - [ -0.0080428400000000, -0.0046435300000000, 0.0089790400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002569300000000 ] - [ 0.0000000000000000, -0.0002879400000000, -0.0001396300000000 ] - [ 0.0002493600000000, 0.0001439700000000, -0.0001396300000000 ] - [ -0.0002493600000000, 0.0001439700000000, -0.0001396300000000 ] - [ 0.0000000000000000, 0.0000714000000000, 0.0003237900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003471800000000 ] - [ 0.0000618400000000, -0.0000357000000000, 0.0003237900000000 ] - [ -0.0000618400000000, -0.0000357000000000, 0.0003237900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001048200000000 ] - [ 0.0000000000000000, -0.0000053000000000, -0.0000934100000000 ] - [ 0.0000045900000000, 0.0000026500000000, -0.0000934100000000 ] - [ -0.0000045900000000, 0.0000026500000000, -0.0000934100000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0002790100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002787200000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0002790100000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0002790100000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0003203600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003200200000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0003203600000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0003203600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004793500000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0004789900000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0004789900000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0004789900000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0001129300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001124000000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0001129300000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0001129300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001008200000000 ] - [ 0.0000000000000000, -0.0000003800000000, -0.0000986300000000 ] - [ 0.0000003300000000, 0.0000001900000000, -0.0000986300000000 ] - [ -0.0000003300000000, 0.0000001900000000, -0.0000986300000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0000579400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000582000000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0000579400000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0000579400000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0001217000000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0001217000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001214100000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0001217000000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0002037500000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0002037500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002035300000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0002037500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0375958600000000 ] - [ 0.0000000000000000, 0.0001281800000000, -0.0022019000000000 ] - [ -0.0001110100000000, -0.0000640900000000, -0.0022019000000000 ] - [ 0.0001110100000000, -0.0000640900000000, -0.0022019000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002488600000000 ] - [ 0.0000000000000000, -0.0000499900000000, -0.0001181500000000 ] - [ 0.0000432900000000, 0.0000249900000000, -0.0001181500000000 ] - [ -0.0000432900000000, 0.0000249900000000, -0.0001181500000000 ] - [ 0.0000134500000000, 0.0000077700000000, 0.0007630100000000 ] - [ -0.0000134500000000, 0.0000077700000000, 0.0007630100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008383800000000 ] - [ 0.0000000000000000, -0.0000155300000000, 0.0007630100000000 ] - [ 0.0000000000000000, -0.0000048600000000, -0.0002095900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002101300000000 ] - [ -0.0000042100000000, 0.0000024300000000, -0.0002095900000000 ] - [ 0.0000042100000000, 0.0000024300000000, -0.0002095900000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0003244000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003244600000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0003244000000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0003244000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000653900000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0000669400000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0000669400000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0000669400000000 ] - [ 0.0000009500000000, 0.0000005500000000, 0.0004738300000000 ] - [ -0.0000009500000000, 0.0000005500000000, 0.0004738300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004730700000000 ] - [ 0.0000000000000000, -0.0000011000000000, 0.0004738300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002523400000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0002515000000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0002515000000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0002515000000000 ] - [ 0.0000000000000000, -0.0000007900000000, -0.0001037000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001042000000000 ] - [ -0.0000006800000000, 0.0000003900000000, -0.0001037000000000 ] - [ 0.0000006800000000, 0.0000003900000000, -0.0001037000000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002647600000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002647600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002654300000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002647600000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0005383700000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0005383700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005381700000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0005383700000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0003773200000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0003773200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003771700000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003773200000000 ] - [ 0.0000000000000000, 0.0000140600000000, -0.0006472000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002667200000000 ] - [ 0.0000121700000000, -0.0000070300000000, -0.0006472000000000 ] - [ -0.0000121700000000, -0.0000070300000000, -0.0006472000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001820700000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0001804300000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0001804300000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0001804300000000 ] - [ 0.0035388400000000, 0.0020431500000000, 0.0041244000000000 ] - [ -0.0035388400000000, 0.0020431500000000, 0.0041244000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006263900000000 ] - [ 0.0000000000000000, -0.0040863000000000, 0.0041244000000000 ] - [ 0.0000010600000000, 0.0000006100000000, 0.0004116700000000 ] - [ -0.0000010600000000, 0.0000006100000000, 0.0004116700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004026500000000 ] - [ 0.0000000000000000, -0.0000012200000000, 0.0004116700000000 ] - [ -0.0004764900000000, -0.0002751000000000, 0.0009043300000000 ] - [ 0.0004764900000000, -0.0002751000000000, 0.0009043300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001802000000000 ] - [ 0.0000000000000000, 0.0005502000000000, 0.0009043300000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000050600000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0000046800000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0000046800000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0000046800000000 ] - [ 0.0000000000000000, -0.0090081700000000, -0.0090782000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030660400000000 ] - [ -0.0078013100000000, 0.0045040900000000, -0.0090782000000000 ] - [ 0.0078013100000000, 0.0045040900000000, -0.0090782000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000050600000000 ] - [ 0.0000000000000000, 0.0002953100000000, -0.0001130700000000 ] - [ -0.0002557500000000, -0.0001476500000000, -0.0001130700000000 ] - [ 0.0002557500000000, -0.0001476500000000, -0.0001130700000000 ] - [ 0.0000000000000000, -0.0000708400000000, 0.0005878600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005645100000000 ] - [ -0.0000613500000000, 0.0000354200000000, 0.0005878600000000 ] - [ 0.0000613500000000, 0.0000354200000000, 0.0005878600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001615600000000 ] - [ 0.0000000000000000, 0.0000054600000000, 0.0001503300000000 ] - [ -0.0000047300000000, -0.0000027300000000, 0.0001503300000000 ] - [ 0.0000047300000000, -0.0000027300000000, 0.0001503300000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0000304700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000307700000000 ] - [ 0.0000001300000000, -0.0000000700000000, -0.0000304700000000 ] - [ -0.0000001300000000, -0.0000000700000000, -0.0000304700000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0000717200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000720900000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0000717200000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0000717200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002306100000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0002310300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0002310300000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0002310300000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0001354700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001349900000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0001354700000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0001354700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001515200000000 ] - [ 0.0000000000000000, 0.0000003500000000, 0.0001495300000000 ] - [ -0.0000003100000000, -0.0000001800000000, 0.0001495300000000 ] - [ 0.0000003100000000, -0.0000001800000000, 0.0001495300000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0001822000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001819800000000 ] - [ 0.0000000600000000, -0.0000000300000000, -0.0001822000000000 ] - [ -0.0000000600000000, -0.0000000300000000, -0.0001822000000000 ] - [ 0.0000000800000000, 0.0000000400000000, -0.0000023000000000 ] - [ -0.0000000800000000, 0.0000000400000000, -0.0000023000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000019500000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0000023000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000798600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000798600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000800600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000798600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0362929500000000 ] - [ 0.0000000000000000, -0.0001352600000000, 0.0013467000000000 ] - [ 0.0001171400000000, 0.0000676300000000, 0.0013467000000000 ] - [ -0.0001171400000000, 0.0000676300000000, 0.0013467000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001978000000000 ] - [ 0.0000000000000000, 0.0000499500000000, -0.0003279500000000 ] - [ -0.0000432600000000, -0.0000249700000000, -0.0003279500000000 ] - [ 0.0000432600000000, -0.0000249700000000, -0.0003279500000000 ] - [ -0.0000133700000000, -0.0000077200000000, 0.0006781000000000 ] - [ 0.0000133700000000, -0.0000077200000000, 0.0006781000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006032500000000 ] - [ 0.0000000000000000, 0.0000154400000000, 0.0006781000000000 ] - [ 0.0000000000000000, 0.0000049600000000, -0.0003338700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003333100000000 ] - [ 0.0000043000000000, -0.0000024800000000, -0.0003338700000000 ] - [ -0.0000043000000000, -0.0000024800000000, -0.0003338700000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0004486100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004485300000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0004486100000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0004486100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000567400000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0000584000000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0000584000000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0000584000000000 ] - [ -0.0000009500000000, -0.0000005500000000, 0.0003495200000000 ] - [ 0.0000009500000000, -0.0000005500000000, 0.0003495200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003502900000000 ] - [ 0.0000000000000000, 0.0000010900000000, 0.0003495200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003756800000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0003763400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0003763400000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0003763400000000 ] - [ 0.0000000000000000, 0.0000007900000000, -0.0002276000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002270900000000 ] - [ 0.0000006800000000, -0.0000003900000000, -0.0002276000000000 ] - [ -0.0000006800000000, -0.0000003900000000, -0.0002276000000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0001420200000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0001420200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001412800000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0001420200000000 ] - [ -0.0000001700000000, -0.0000001000000000, 0.0004139700000000 ] - [ 0.0000001700000000, -0.0000001000000000, 0.0004139700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004141800000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0004139700000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0002534000000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0002534000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002535200000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0002534000000000 ] - [ 0.0000000000000000, -0.0000145300000000, -0.0005999800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009903100000000 ] - [ -0.0000125800000000, 0.0000072600000000, -0.0005999800000000 ] - [ 0.0000125800000000, 0.0000072600000000, -0.0005999800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003047400000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0003063400000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0003063400000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0003063400000000 ] - [ -0.0034872700000000, -0.0020133800000000, -0.0033600200000000 ] - [ 0.0034872700000000, -0.0020133800000000, -0.0033600200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013269900000000 ] - [ 0.0000000000000000, 0.0040267500000000, -0.0033600200000000 ] - [ -0.0000011000000000, -0.0000006300000000, 0.0002836900000000 ] - [ 0.0000011000000000, -0.0000006300000000, 0.0002836900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002929400000000 ] - [ 0.0000000000000000, 0.0000012700000000, 0.0002836900000000 ] - [ 0.0004919100000000, 0.0002840000000000, -0.0003724400000000 ] - [ -0.0004919100000000, 0.0002840000000000, -0.0003724400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003757000000000 ] - [ 0.0000000000000000, -0.0005680000000000, -0.0003724400000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000001200000000, 0.0000000300000000, -0.0001196900000000 ] - [ -0.0000003500000000, 0.0000000100000000, -0.0001196800000000 ] - [ -0.0000008400000000, -0.0000003000000000, -0.0001197100000000 ] - [ -0.0000007900000000, 0.0000002100000000, -0.0001196500000000 ] - [ -0.0000247700000000, -0.0000003200000000, -0.0000973100000000 ] - [ -0.0002385100000000, 0.0000000500000000, -0.0000963600000000 ] - [ -0.0000052500000000, -0.0000114900000000, -0.0000986400000000 ] - [ -0.0000041900000000, 0.0000115600000000, -0.0000952600000000 ] - [ 0.0000012100000000, -0.0000001000000000, -0.0001253600000000 ] - [ -0.0000019100000000, -0.0000000900000000, -0.0001253900000000 ] - [ 0.0000001000000000, 0.0000011200000000, -0.0001257700000000 ] - [ 0.0000001300000000, -0.0000011900000000, -0.0001250200000000 ] - [ 0.0002263900000000, -0.0000132600000000, 0.0004465800000000 ] - [ -0.0009403200000000, -0.0000063100000000, 0.0004497800000000 ] - [ 0.0059755400000000, -0.0033441200000000, 0.0067576500000000 ] - [ 0.0057146500000000, 0.0031450500000000, -0.0055718200000000 ] - [ 0.0000000200000000, 0.0000000500000000, 0.0000280400000000 ] - [ 0.0000001300000000, 0.0000000300000000, 0.0000280400000000 ] - [ -0.0000001800000000, -0.0000002100000000, 0.0000280100000000 ] - [ -0.0000002500000000, 0.0000001900000000, 0.0000280600000000 ] - [ 0.0000001700000000, -0.0000000200000000, -0.0001548600000000 ] - [ 0.0000003800000000, -0.0000000400000000, -0.0001549000000000 ] - [ -0.0000001300000000, 0.0000001100000000, -0.0001549300000000 ] - [ -0.0000001400000000, -0.0000002500000000, -0.0001547800000000 ] - [ -0.0000004300000000, -0.0000000600000000, -0.0001960300000000 ] - [ -0.0000005800000000, -0.0000000800000000, -0.0001960600000000 ] - [ 0.0000002400000000, -0.0000004500000000, -0.0001961300000000 ] - [ 0.0000002700000000, 0.0000003600000000, -0.0001959100000000 ] - [ -0.0000003400000000, -0.0000000100000000, -0.0003552100000000 ] - [ -0.0000001400000000, -0.0000000300000000, -0.0003551400000000 ] - [ -0.0000001600000000, 0.0000000100000000, -0.0003551600000000 ] - [ -0.0000001300000000, 0.0000000300000000, -0.0003551700000000 ] - [ 0.0000009800000000, -0.0000000700000000, 0.0000110900000000 ] - [ -0.0000011300000000, -0.0000000800000000, 0.0000110600000000 ] - [ -0.0000001300000000, 0.0000005800000000, 0.0000106400000000 ] - [ -0.0000001400000000, -0.0000007100000000, 0.0000114700000000 ] - [ 0.0000074700000000, 0.0000001900000000, 0.0000254000000000 ] - [ 0.0000063800000000, -0.0000001100000000, 0.0000256700000000 ] - [ -0.0000207200000000, -0.0000159300000000, -0.0000237200000000 ] - [ -0.0000211900000000, 0.0000156900000000, 0.0000745200000000 ] - [ 0.0000000800000000, -0.0000001200000000, -0.0001213500000000 ] - [ 0.0000006000000000, -0.0000001100000000, -0.0001213600000000 ] - [ 0.0000002800000000, -0.0000002300000000, -0.0001212600000000 ] - [ 0.0000003000000000, 0.0000000100000000, -0.0001214800000000 ] - [ -0.0000003400000000, -0.0000000900000000, 0.0000613600000000 ] - [ -0.0000003300000000, 0.0000003800000000, 0.0000613800000000 ] - [ 0.0000000200000000, 0.0000001300000000, 0.0000614200000000 ] - [ 0.0000000500000000, 0.0000001400000000, 0.0000614000000000 ] - [ 0.0000001300000000, -0.0000003000000000, 0.0001434500000000 ] - [ 0.0000001500000000, 0.0000000500000000, 0.0001432800000000 ] - [ 0.0000004900000000, -0.0000001300000000, 0.0001433200000000 ] - [ 0.0000004500000000, -0.0000001400000000, 0.0001433000000000 ] - [ 0.0000335400000000, 0.0000001600000000, -0.0004334100000000 ] - [ 0.0000284900000000, -0.0000002200000000, -0.0004333800000000 ] - [ -0.0000477900000000, -0.0000433600000000, -0.0003905400000000 ] - [ -0.0000482500000000, 0.0000449800000000, -0.0004770900000000 ] - [ -0.0273825400000000, 0.0001857000000000, -0.0004873300000000 ] - [ 0.0106455300000000, 0.0000053600000000, -0.0002276500000000 ] - [ 0.0019912800000000, -0.0050052900000000, -0.0003437100000000 ] - [ 0.0019812700000000, 0.0049930500000000, -0.0001036100000000 ] - [ 0.0018033700000000, 0.0022317500000000, 0.0042387500000000 ] - [ 0.0018082100000000, -0.0022093400000000, -0.0027676800000000 ] - [ -0.0007391800000000, 0.0000048800000000, 0.0007206700000000 ] - [ -0.0020402100000000, 0.0000056800000000, 0.0007164900000000 ] - [ 0.0000001000000000, -0.0000000500000000, -0.0002728200000000 ] - [ 0.0000006000000000, -0.0000000700000000, -0.0002728300000000 ] - [ 0.0000003600000000, -0.0000001900000000, -0.0002728100000000 ] - [ 0.0000003300000000, 0.0000000900000000, -0.0002728400000000 ] - [ 0.0000000800000000, -0.0000001100000000, -0.0003879800000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0003880100000000 ] - [ 0.0000003800000000, -0.0000002800000000, -0.0003880500000000 ] - [ 0.0000003600000000, 0.0000000400000000, -0.0003879800000000 ] - [ 0.0000019900000000, 0.0000001700000000, 0.0000033700000000 ] - [ -0.0000008300000000, 0.0000001700000000, 0.0000032300000000 ] - [ -0.0000001900000000, 0.0000005300000000, 0.0000022900000000 ] - [ -0.0000002000000000, -0.0000001900000000, 0.0000043500000000 ] - [ 0.0000080400000000, 0.0000302200000000, 0.0003806300000000 ] - [ 0.0000078600000000, -0.0000301000000000, 0.0004447600000000 ] - [ 0.0000283400000000, 0.0000002300000000, 0.0004127300000000 ] - [ -0.0000442900000000, 0.0000001600000000, 0.0004126500000000 ] - [ 0.0000003100000000, 0.0000001800000000, -0.0003153000000000 ] - [ -0.0000001300000000, 0.0000001800000000, -0.0003153500000000 ] - [ 0.0000003400000000, 0.0000004500000000, -0.0003153000000000 ] - [ 0.0000003400000000, -0.0000001000000000, -0.0003153200000000 ] - [ -0.0000063300000000, -0.0000000300000000, -0.0001662500000000 ] - [ 0.0001254500000000, 0.0000001000000000, -0.0001669900000000 ] - [ -0.0000156000000000, 0.0000053700000000, -0.0001789500000000 ] - [ -0.0000156500000000, -0.0000053600000000, -0.0001541700000000 ] - [ 0.0000005700000000, 0.0000000300000000, 0.0002050500000000 ] - [ 0.0000005700000000, -0.0000002700000000, 0.0002051400000000 ] - [ 0.0000000200000000, -0.0000001200000000, 0.0002050800000000 ] - [ 0.0000003100000000, -0.0000001200000000, 0.0002051600000000 ] - [ 0.0000001600000000, 0.0000000100000000, 0.0004785700000000 ] - [ -0.0000000800000000, -0.0000003400000000, 0.0004764800000000 ] - [ 0.0000008300000000, -0.0000001200000000, 0.0004774700000000 ] - [ -0.0000004200000000, -0.0000001200000000, 0.0004774500000000 ] - [ 0.0000001400000000, 0.0000003500000000, 0.0003167900000000 ] - [ 0.0000001600000000, -0.0000000900000000, 0.0003166300000000 ] - [ -0.0000006000000000, 0.0000001600000000, 0.0003166900000000 ] - [ -0.0000002300000000, 0.0000001600000000, 0.0003167800000000 ] - [ 0.0000008100000000, -0.0000002500000000, -0.0006260900000000 ] - [ -0.0000004600000000, -0.0000002500000000, -0.0006260700000000 ] - [ 0.0000000100000000, 0.0000002200000000, -0.0006270400000000 ] - [ 0.0000000100000000, -0.0000007000000000, -0.0006252100000000 ] - [ 0.0000002100000000, 0.0000001500000000, -0.0002451200000000 ] - [ -0.0000001200000000, 0.0000001600000000, -0.0002450800000000 ] - [ 0.0000004900000000, 0.0000005100000000, -0.0002450900000000 ] - [ 0.0000004700000000, -0.0000001900000000, -0.0002450900000000 ] - [ 0.0006131400000000, 0.0003552100000000, -0.0002579300000000 ] - [ 0.0006072800000000, -0.0003499300000000, 0.0009473700000000 ] - [ -0.0000155500000000, 0.0000000600000000, 0.0003522800000000 ] - [ -0.0000004500000000, 0.0000001300000000, 0.0003519600000000 ] - [ -0.0000005500000000, -0.0000000300000000, 0.0003488900000000 ] - [ -0.0000005800000000, 0.0000003000000000, 0.0003490800000000 ] - [ -0.0000001200000000, 0.0000001400000000, 0.0003489600000000 ] - [ -0.0000002800000000, 0.0000001400000000, 0.0003489900000000 ] - [ -0.0000000600000000, 0.0000010700000000, 0.0002773900000000 ] - [ -0.0000000600000000, -0.0000007800000000, 0.0002783200000000 ] - [ -0.0000026600000000, 0.0000001200000000, 0.0002779300000000 ] - [ -0.0000016400000000, 0.0000001200000000, 0.0002778600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0002445100000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0002458400000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0002458400000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0002458400000000 ] - [ 0.0000000000000000, 0.0000524100000000, -0.0000816300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004135000000000 ] - [ 0.0000453900000000, -0.0000262000000000, -0.0000816300000000 ] - [ -0.0000453900000000, -0.0000262000000000, -0.0000816300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002434700000000 ] - [ 0.0000000000000000, 0.0000125200000000, -0.0002517800000000 ] - [ -0.0000108400000000, -0.0000062600000000, -0.0002517800000000 ] - [ 0.0000108400000000, -0.0000062600000000, -0.0002517800000000 ] - [ 0.0000000000000000, 0.0093143600000000, 0.0095382400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034047900000000 ] - [ 0.0080664800000000, -0.0046571800000000, 0.0095382400000000 ] - [ -0.0080664800000000, -0.0046571800000000, 0.0095382400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000979900000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0000974900000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0000974900000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0000974900000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0002804100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002798800000000 ] - [ -0.0000001300000000, 0.0000000800000000, -0.0002804100000000 ] - [ 0.0000001300000000, 0.0000000800000000, -0.0002804100000000 ] - [ 0.0000000000000000, -0.0000001400000000, -0.0003219400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003223500000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0003219400000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0003219400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004802900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004806300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004806300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004806300000000 ] - [ 0.0000000000000000, -0.0000043100000000, -0.0001151000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001113500000000 ] - [ -0.0000037300000000, 0.0000021500000000, -0.0001151000000000 ] - [ 0.0000037300000000, 0.0000021500000000, -0.0001151000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000217700000000 ] - [ 0.0000000000000000, 0.0001840700000000, -0.0001468200000000 ] - [ -0.0001594100000000, -0.0000920400000000, -0.0001468200000000 ] - [ 0.0001594100000000, -0.0000920400000000, -0.0001468200000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0000575400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000573200000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0000575400000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0000575400000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0001221500000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0001221500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001219000000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001221500000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0002043200000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0002043200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002041400000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0002043200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004570500000000 ] - [ 0.0000000000000000, 0.0001848100000000, -0.0003285600000000 ] - [ -0.0001600500000000, -0.0000924100000000, -0.0003285600000000 ] - [ 0.0001600500000000, -0.0000924100000000, -0.0003285600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0373320700000000 ] - [ 0.0000000000000000, 0.0001350500000000, -0.0019888400000000 ] - [ -0.0001169600000000, -0.0000675300000000, -0.0019888400000000 ] - [ 0.0001169600000000, -0.0000675300000000, -0.0019888400000000 ] - [ 0.0035008900000000, 0.0020212400000000, 0.0044976900000000 ] - [ -0.0035008900000000, 0.0020212400000000, 0.0044976900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002722600000000 ] - [ 0.0000000000000000, -0.0040424800000000, 0.0044976900000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0002093700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002093000000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0002093700000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0002093700000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0003239500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003244300000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0003239500000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0003239500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000739900000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0000649600000000 ] - [ -0.0000002200000000, -0.0000001200000000, 0.0000649600000000 ] - [ 0.0000002200000000, -0.0000001200000000, 0.0000649600000000 ] - [ -0.0000649500000000, -0.0000375000000000, 0.0004877400000000 ] - [ 0.0000649500000000, -0.0000375000000000, 0.0004877400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004295900000000 ] - [ 0.0000000000000000, 0.0000749900000000, 0.0004877400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002503600000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0002511600000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002511600000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002511600000000 ] - [ 0.0000000000000000, -0.0000006600000000, -0.0001902500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001961500000000 ] - [ -0.0000005700000000, 0.0000003300000000, -0.0001902500000000 ] - [ 0.0000005700000000, 0.0000003300000000, -0.0001902500000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0002659900000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0002659900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002656900000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0002659900000000 ] - [ 0.0000015900000000, 0.0000009200000000, 0.0005390000000000 ] - [ -0.0000015900000000, 0.0000009200000000, 0.0005390000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005372800000000 ] - [ 0.0000000000000000, -0.0000018400000000, 0.0005390000000000 ] - [ 0.0000001100000000, 0.0000000700000000, 0.0003781300000000 ] - [ -0.0000001100000000, 0.0000000700000000, 0.0003781300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003778700000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0003781300000000 ] - [ 0.0000000000000000, 0.0000044600000000, -0.0005596900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005652200000000 ] - [ 0.0000038600000000, -0.0000022300000000, -0.0005596900000000 ] - [ -0.0000038600000000, -0.0000022300000000, -0.0005596900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001797400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001804600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001804600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001804600000000 ] - [ -0.0005931000000000, -0.0003424300000000, 0.0009980700000000 ] - [ 0.0005931000000000, -0.0003424300000000, 0.0009980700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002548200000000 ] - [ 0.0000000000000000, 0.0006848600000000, 0.0009980700000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0004102700000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0004102700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004100800000000 ] - [ 0.0000000000000000, 0.0000001100000000, 0.0004102700000000 ] - [ -0.0000008600000000, -0.0000004900000000, 0.0003322600000000 ] - [ 0.0000008600000000, -0.0000004900000000, 0.0003322600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003609100000000 ] - [ 0.0000000000000000, 0.0000009900000000, 0.0003322600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000051600000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0000065200000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0000065200000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0000065200000000 ] - [ 0.0000000000000000, -0.0000539000000000, -0.0001144300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002258800000000 ] - [ -0.0000466800000000, 0.0000269500000000, -0.0001144300000000 ] - [ 0.0000466800000000, 0.0000269500000000, -0.0001144300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000063700000000 ] - [ 0.0000000000000000, -0.0000128300000000, 0.0000022700000000 ] - [ 0.0000111100000000, 0.0000064100000000, 0.0000022700000000 ] - [ -0.0000111100000000, 0.0000064100000000, 0.0000022700000000 ] - [ 0.0000000000000000, -0.0090349600000000, -0.0085331500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024859100000000 ] - [ -0.0078245100000000, 0.0045174800000000, -0.0085331500000000 ] - [ 0.0078245100000000, 0.0045174800000000, -0.0085331500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001550400000000 ] - [ 0.0000000000000000, 0.0000001100000000, 0.0001546000000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0001546000000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0001546000000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0000290400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000295800000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0000290400000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0000290400000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0000701900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000697900000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0000701900000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0000701900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002295900000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0002293100000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002293100000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002293100000000 ] - [ 0.0000000000000000, 0.0000042800000000, 0.0001377000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001340300000000 ] - [ 0.0000037000000000, -0.0000021400000000, 0.0001377000000000 ] - [ -0.0000037000000000, -0.0000021400000000, 0.0001377000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000295500000000 ] - [ 0.0000000000000000, -0.0001828500000000, 0.0001972600000000 ] - [ 0.0001583500000000, 0.0000914300000000, 0.0001972600000000 ] - [ -0.0001583500000000, 0.0000914300000000, 0.0001972600000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0001832600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001834600000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0001832600000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0001832600000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0000023700000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0000023700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000020700000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0000023700000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0000796700000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0000796700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000798300000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0000796700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004064100000000 ] - [ 0.0000000000000000, -0.0001897200000000, -0.0005389000000000 ] - [ 0.0001643000000000, 0.0000948600000000, -0.0005389000000000 ] - [ -0.0001643000000000, 0.0000948600000000, -0.0005389000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0364579000000000 ] - [ 0.0000000000000000, -0.0001419400000000, 0.0015518300000000 ] - [ 0.0001229200000000, 0.0000709700000000, 0.0015518300000000 ] - [ -0.0001229200000000, 0.0000709700000000, 0.0015518300000000 ] - [ -0.0034496700000000, -0.0019916700000000, -0.0029926900000000 ] - [ 0.0034496700000000, -0.0019916700000000, -0.0029926900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017130600000000 ] - [ 0.0000000000000000, 0.0039833400000000, -0.0029926900000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0003349900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003350700000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0003349900000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0003349900000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0004497600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004492700000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0004497600000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0004497600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000659800000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0000570700000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0000570700000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0000570700000000 ] - [ 0.0000645300000000, 0.0000372600000000, 0.0003360800000000 ] - [ -0.0000645300000000, 0.0000372600000000, 0.0003360800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003936700000000 ] - [ 0.0000000000000000, -0.0000745200000000, 0.0003360800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003782800000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0003774200000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0003774200000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0003774200000000 ] - [ 0.0000000000000000, 0.0000004900000000, -0.0001425400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005273800000000 ] - [ 0.0000004200000000, -0.0000002400000000, -0.0001425400000000 ] - [ -0.0000004200000000, -0.0000002400000000, -0.0001425400000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0001411700000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0001411700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001414000000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0001411700000000 ] - [ -0.0000015700000000, -0.0000009100000000, 0.0004136800000000 ] - [ 0.0000015700000000, -0.0000009100000000, 0.0004136800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004153800000000 ] - [ 0.0000000000000000, 0.0000018100000000, 0.0004136800000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0002529400000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0002529400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002531800000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0002529400000000 ] - [ 0.0000000000000000, -0.0000045700000000, -0.0006901200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006844600000000 ] - [ -0.0000039500000000, 0.0000022800000000, -0.0006901200000000 ] - [ 0.0000039500000000, 0.0000022800000000, -0.0006901200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003078600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003071100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003071100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003071100000000 ] - [ 0.0006128000000000, 0.0003538000000000, -0.0003174900000000 ] - [ -0.0006128000000000, 0.0003538000000000, -0.0003174900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004506000000000 ] - [ 0.0000000000000000, -0.0007076100000000, -0.0003174900000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0002858900000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0002858900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002860200000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0002858900000000 ] - [ 0.0000009000000000, 0.0000005200000000, 0.0002201800000000 ] - [ -0.0000009000000000, 0.0000005200000000, 0.0002201800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001909600000000 ] - [ 0.0000000000000000, -0.0000010400000000, 0.0002201800000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000000900000000, -0.0000000500000000, -0.0001199100000000 ] - [ 0.0000000100000000, 0.0000000900000000, -0.0001203200000000 ] - [ 0.0000004300000000, -0.0000000600000000, -0.0001201100000000 ] - [ 0.0000001200000000, -0.0000000300000000, -0.0001201200000000 ] - [ -0.0000118700000000, 0.0000899500000000, -0.0000025700000000 ] - [ -0.0000120700000000, -0.0000898000000000, -0.0001908400000000 ] - [ 0.0001437300000000, 0.0000001600000000, -0.0000968200000000 ] - [ -0.0001121900000000, -0.0000000300000000, -0.0000967300000000 ] - [ -0.0000001200000000, -0.0000015300000000, -0.0001242700000000 ] - [ -0.0000002700000000, 0.0000013800000000, -0.0001273800000000 ] - [ -0.0000027100000000, -0.0000000300000000, -0.0001258400000000 ] - [ 0.0000023300000000, -0.0000001000000000, -0.0001258600000000 ] - [ 0.0056092300000000, -0.0030921800000000, 0.0063709300000000 ] - [ 0.0058712000000000, 0.0032899800000000, -0.0057355700000000 ] - [ 0.0002142000000000, 0.0000149700000000, 0.0004639500000000 ] - [ -0.0009392900000000, 0.0000063800000000, 0.0004600000000000 ] - [ 0.0000000700000000, -0.0000001300000000, 0.0000275700000000 ] - [ 0.0000000600000000, 0.0000002000000000, 0.0000276100000000 ] - [ 0.0000007500000000, -0.0000000300000000, 0.0000275800000000 ] - [ 0.0000003100000000, 0.0000000000000000, 0.0000276000000000 ] - [ 0.0000002700000000, -0.0000004200000000, -0.0001554700000000 ] - [ 0.0000002900000000, 0.0000003600000000, -0.0001551500000000 ] - [ -0.0000003900000000, -0.0000000900000000, -0.0001552900000000 ] - [ -0.0000004500000000, -0.0000000700000000, -0.0001552800000000 ] - [ -0.0000001200000000, 0.0000001500000000, -0.0001965500000000 ] - [ -0.0000001700000000, -0.0000002900000000, -0.0001964100000000 ] - [ 0.0000002100000000, -0.0000000500000000, -0.0001964400000000 ] - [ 0.0000004800000000, -0.0000000400000000, -0.0001964700000000 ] - [ -0.0000000100000000, -0.0000000400000000, -0.0003557100000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0003555100000000 ] - [ 0.0000002100000000, 0.0000000100000000, -0.0003555900000000 ] - [ 0.0000000900000000, 0.0000000200000000, -0.0003556100000000 ] - [ 0.0000008200000000, -0.0000006900000000, 0.0000097700000000 ] - [ 0.0000009800000000, 0.0000004900000000, 0.0000115100000000 ] - [ -0.0000000900000000, -0.0000001000000000, 0.0000105800000000 ] - [ -0.0000007800000000, 0.0000000000000000, 0.0000106200000000 ] - [ 0.0000035700000000, 0.0000309500000000, 0.0000126500000000 ] - [ 0.0000052400000000, -0.0000298500000000, 0.0000383600000000 ] - [ -0.0001478700000000, -0.0000028100000000, 0.0000254100000000 ] - [ -0.0000482200000000, -0.0000000600000000, 0.0000246500000000 ] - [ 0.0000000300000000, 0.0000000400000000, -0.0001210600000000 ] - [ 0.0000000400000000, -0.0000002700000000, -0.0001208900000000 ] - [ 0.0000003000000000, -0.0000001100000000, -0.0001209900000000 ] - [ 0.0000004700000000, -0.0000001000000000, -0.0001210000000000 ] - [ -0.0000008800000000, 0.0000001300000000, 0.0000614000000000 ] - [ 0.0000002600000000, 0.0000001600000000, 0.0000613700000000 ] - [ 0.0000004900000000, 0.0000002800000000, 0.0000613900000000 ] - [ 0.0000005300000000, -0.0000000100000000, 0.0000614300000000 ] - [ 0.0000006700000000, -0.0000001300000000, 0.0001434900000000 ] - [ 0.0000003600000000, -0.0000001200000000, 0.0001433400000000 ] - [ 0.0000009600000000, 0.0000002200000000, 0.0001433200000000 ] - [ 0.0000009700000000, -0.0000004900000000, 0.0001433900000000 ] - [ 0.0000057100000000, -0.0000361900000000, -0.0004198400000000 ] - [ 0.0000057000000000, 0.0000367000000000, -0.0004464900000000 ] - [ -0.0000889200000000, 0.0000003600000000, -0.0004332300000000 ] - [ 0.0000688100000000, 0.0000003500000000, -0.0004332900000000 ] - [ 0.0018070000000000, 0.0022095200000000, 0.0032376900000000 ] - [ 0.0018037800000000, -0.0022315100000000, -0.0037123200000000 ] - [ -0.0007396500000000, -0.0000046100000000, -0.0002221900000000 ] - [ -0.0020405800000000, -0.0000065800000000, -0.0002172100000000 ] - [ -0.0269265400000000, -0.0002002000000000, 0.0009907100000000 ] - [ 0.0107507400000000, -0.0000056600000000, 0.0007255600000000 ] - [ 0.0019858200000000, -0.0050514200000000, 0.0005597800000000 ] - [ 0.0019956800000000, 0.0050632700000000, 0.0008825500000000 ] - [ 0.0000007900000000, -0.0000003300000000, -0.0002723100000000 ] - [ 0.0000008000000000, 0.0000002000000000, -0.0002726900000000 ] - [ 0.0000003200000000, -0.0000000500000000, -0.0002725200000000 ] - [ -0.0000000600000000, -0.0000000500000000, -0.0002725200000000 ] - [ 0.0000002400000000, 0.0000000900000000, -0.0003875700000000 ] - [ 0.0000002600000000, -0.0000003100000000, -0.0003875800000000 ] - [ 0.0000006200000000, -0.0000001300000000, -0.0003876200000000 ] - [ 0.0000006700000000, -0.0000001200000000, -0.0003875600000000 ] - [ 0.0000003300000000, 0.0000009800000000, 0.0000035500000000 ] - [ 0.0000003000000000, -0.0000006100000000, 0.0000037900000000 ] - [ -0.0000025600000000, 0.0000001500000000, 0.0000036800000000 ] - [ -0.0000010600000000, 0.0000001800000000, 0.0000036300000000 ] - [ 0.0000281500000000, -0.0000001600000000, 0.0004125200000000 ] - [ -0.0000064100000000, -0.0000005300000000, 0.0004133000000000 ] - [ -0.0000474200000000, -0.0000227100000000, 0.0003817200000000 ] - [ -0.0000463400000000, 0.0000240200000000, 0.0004437800000000 ] - [ 0.0000002300000000, 0.0000003200000000, -0.0003150200000000 ] - [ 0.0000002100000000, 0.0000000500000000, -0.0003148400000000 ] - [ -0.0000003400000000, 0.0000001700000000, -0.0003149100000000 ] - [ -0.0000000400000000, 0.0000001700000000, -0.0003149400000000 ] - [ 0.0004638500000000, -0.0002746900000000, -0.0006428500000000 ] - [ 0.0004699900000000, 0.0002806200000000, 0.0003224900000000 ] - [ -0.0000139600000000, 0.0000036300000000, -0.0001700200000000 ] - [ -0.0000220400000000, 0.0000000100000000, -0.0001664600000000 ] - [ 0.0000007500000000, -0.0000001300000000, 0.0002051400000000 ] - [ 0.0000003100000000, -0.0000001200000000, 0.0002050800000000 ] - [ 0.0000007800000000, 0.0000001600000000, 0.0002051200000000 ] - [ 0.0000008000000000, -0.0000004100000000, 0.0002051100000000 ] - [ 0.0000022600000000, -0.0000001000000000, 0.0004775600000000 ] - [ -0.0000003300000000, -0.0000001600000000, 0.0004775000000000 ] - [ 0.0000001800000000, 0.0000001500000000, 0.0004777100000000 ] - [ 0.0000001400000000, -0.0000004100000000, 0.0004773200000000 ] - [ -0.0000003600000000, 0.0000001100000000, 0.0003167400000000 ] - [ 0.0000000600000000, 0.0000001300000000, 0.0003167900000000 ] - [ -0.0000003100000000, -0.0000000400000000, 0.0003167400000000 ] - [ -0.0000002500000000, 0.0000003500000000, 0.0003168400000000 ] - [ -0.0000000500000000, 0.0000008100000000, -0.0006255300000000 ] - [ 0.0000002600000000, -0.0000013500000000, -0.0006258200000000 ] - [ 0.0000018100000000, -0.0000002800000000, -0.0006256300000000 ] - [ -0.0000013700000000, -0.0000002400000000, -0.0006256500000000 ] - [ -0.0000002200000000, -0.0000000400000000, -0.0002446600000000 ] - [ -0.0000002300000000, 0.0000003400000000, -0.0002446400000000 ] - [ 0.0000001300000000, 0.0000001700000000, -0.0002446700000000 ] - [ 0.0000000700000000, 0.0000001500000000, -0.0002446500000000 ] - [ 0.0000316400000000, -0.0000002000000000, 0.0003514900000000 ] - [ 0.0000264900000000, -0.0000003700000000, 0.0003519700000000 ] - [ -0.0000492900000000, -0.0000441600000000, 0.0001853700000000 ] - [ -0.0000495200000000, 0.0000434500000000, 0.0005178300000000 ] - [ -0.0000002400000000, 0.0000001200000000, 0.0003491900000000 ] - [ 0.0000001000000000, 0.0000001400000000, 0.0003491400000000 ] - [ -0.0000002800000000, -0.0000000800000000, 0.0003490100000000 ] - [ -0.0000002700000000, 0.0000003600000000, 0.0003492700000000 ] - [ -0.0000001600000000, 0.0000001400000000, 0.0002777800000000 ] - [ 0.0000010600000000, 0.0000001400000000, 0.0002778400000000 ] - [ -0.0000001100000000, -0.0000005700000000, 0.0002821600000000 ] - [ -0.0000001100000000, 0.0000008000000000, 0.0002735900000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000002000000000, 0.0000001200000000, -0.0002467200000000 ] - [ -0.0000002000000000, 0.0000001200000000, -0.0002467200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002467800000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0002467200000000 ] - [ 0.0000611900000000, -0.0000353300000000, -0.0002324800000000 ] - [ -0.0000611900000000, -0.0000353300000000, -0.0002324800000000 ] - [ 0.0000000000000000, 0.0000706600000000, -0.0002324800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002085100000000 ] - [ 0.0000028300000000, 0.0000016300000000, -0.0002508700000000 ] - [ -0.0000028300000000, 0.0000016300000000, -0.0002508700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002527100000000 ] - [ 0.0000000000000000, -0.0000032700000000, -0.0002508700000000 ] - [ 0.0077887800000000, -0.0044968600000000, 0.0094215000000000 ] - [ -0.0077887800000000, -0.0044968600000000, 0.0094215000000000 ] - [ 0.0000000000000000, 0.0089937100000000, 0.0094215000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033999200000000 ] - [ -0.0000000400000000, -0.0000000300000000, -0.0000989600000000 ] - [ 0.0000000400000000, -0.0000000300000000, -0.0000989600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000984800000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0000989600000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0002820700000000 ] - [ 0.0000001100000000, 0.0000000600000000, -0.0002820700000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0002820700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002824900000000 ] - [ -0.0000001300000000, 0.0000000800000000, -0.0003234700000000 ] - [ 0.0000001300000000, 0.0000000800000000, -0.0003234700000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0003234700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003229300000000 ] - [ -0.0000000600000000, -0.0000000300000000, -0.0004821000000000 ] - [ 0.0000000600000000, -0.0000000300000000, -0.0004821000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004817700000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0004821000000000 ] - [ 0.0000048500000000, -0.0000028000000000, -0.0001153900000000 ] - [ -0.0000048500000000, -0.0000028000000000, -0.0001153900000000 ] - [ 0.0000000000000000, 0.0000056000000000, -0.0001153900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001155300000000 ] - [ 0.0000370300000000, 0.0000213800000000, 0.0000465900000000 ] - [ -0.0000370300000000, 0.0000213800000000, 0.0000465900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003001900000000 ] - [ 0.0000000000000000, -0.0000427500000000, 0.0000465900000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0000568100000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0000568100000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0000568100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000568600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001226200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001234400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001234400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001234400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002061500000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0002054600000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0002054600000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0002054600000000 ] - [ 0.0000127200000000, 0.0000073500000000, -0.0003882700000000 ] - [ -0.0000127200000000, 0.0000073500000000, -0.0003882700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003134700000000 ] - [ 0.0000000000000000, -0.0000146900000000, -0.0003882700000000 ] - [ 0.0034777300000000, 0.0020078700000000, 0.0034924500000000 ] - [ -0.0034777300000000, 0.0020078700000000, 0.0034924500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012136300000000 ] - [ 0.0000000000000000, -0.0040157400000000, 0.0034924500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0360144300000000 ] - [ 0.0000000000000000, 0.0001900000000000, -0.0010110600000000 ] - [ -0.0001645400000000, -0.0000950000000000, -0.0010110600000000 ] - [ 0.0001645400000000, -0.0000950000000000, -0.0010110600000000 ] - [ 0.0000001500000000, -0.0000000900000000, -0.0002079500000000 ] - [ -0.0000001500000000, -0.0000000900000000, -0.0002079500000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0002079500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002082500000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0003229200000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0003229200000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0003229200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003230600000000 ] - [ 0.0000027500000000, 0.0000015900000000, 0.0000699300000000 ] - [ -0.0000027500000000, 0.0000015900000000, 0.0000699300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000607700000000 ] - [ 0.0000000000000000, -0.0000031800000000, 0.0000699300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003838400000000 ] - [ 0.0000000000000000, -0.0001968200000000, 0.0005239800000000 ] - [ 0.0001704500000000, 0.0000984100000000, 0.0005239800000000 ] - [ -0.0001704500000000, 0.0000984100000000, 0.0005239800000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0002501800000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0002501800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002505900000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0002501800000000 ] - [ -0.0006336100000000, 0.0003658200000000, 0.0004821600000000 ] - [ 0.0006336100000000, 0.0003658200000000, 0.0004821600000000 ] - [ 0.0000000000000000, -0.0007316300000000, 0.0004821600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002634200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002675500000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0002667800000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0002667800000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0002667800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005454400000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0005383700000000 ] - [ 0.0000002200000000, 0.0000001200000000, 0.0005383700000000 ] - [ -0.0000002200000000, 0.0000001200000000, 0.0005383700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003780300000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0003796300000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0003796300000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0003796300000000 ] - [ -0.0000004500000000, 0.0000002600000000, -0.0005609100000000 ] - [ 0.0000004500000000, 0.0000002600000000, -0.0005609100000000 ] - [ 0.0000000000000000, -0.0000005200000000, -0.0005609100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005585600000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0001797000000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0001797000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001799400000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0001797000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003271800000000 ] - [ 0.0000000000000000, -0.0000494500000000, 0.0004585600000000 ] - [ 0.0000428300000000, 0.0000247300000000, 0.0004585600000000 ] - [ -0.0000428300000000, 0.0000247300000000, 0.0004585600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004104400000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0004119600000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0004119600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0004119600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003363500000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003401500000000 ] - [ 0.0000000300000000, 0.0000000100000000, 0.0003401500000000 ] - [ -0.0000000300000000, 0.0000000100000000, 0.0003401500000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000002100000000, -0.0000001200000000, 0.0000051400000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0000051400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000051800000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0000051400000000 ] - [ -0.0000616500000000, 0.0000355900000000, 0.0000376200000000 ] - [ 0.0000616500000000, 0.0000355900000000, 0.0000376200000000 ] - [ 0.0000000000000000, -0.0000711900000000, 0.0000376200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000135800000000 ] - [ -0.0000028400000000, -0.0000016400000000, -0.0000010200000000 ] - [ 0.0000028400000000, -0.0000016400000000, -0.0000010200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000008600000000 ] - [ 0.0000000000000000, 0.0000032800000000, -0.0000010200000000 ] - [ -0.0080296300000000, 0.0046359100000000, -0.0086031800000000 ] - [ 0.0080296300000000, 0.0046359100000000, -0.0086031800000000 ] - [ 0.0000000000000000, -0.0092718200000000, -0.0086031800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024959000000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0001536800000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0001536800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001532200000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0001536800000000 ] - [ 0.0000001500000000, -0.0000000900000000, -0.0000296900000000 ] - [ -0.0000001500000000, -0.0000000900000000, -0.0000296900000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0000296900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000292800000000 ] - [ 0.0000002000000000, -0.0000001100000000, -0.0000709300000000 ] - [ -0.0000002000000000, -0.0000001100000000, -0.0000709300000000 ] - [ 0.0000000000000000, 0.0000002300000000, -0.0000709300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000715100000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0002302100000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0002302100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002305100000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0002302100000000 ] - [ -0.0000047000000000, 0.0000027100000000, 0.0001356100000000 ] - [ 0.0000047000000000, 0.0000027100000000, 0.0001356100000000 ] - [ 0.0000000000000000, -0.0000054200000000, 0.0001356100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001357000000000 ] - [ -0.0000354300000000, -0.0000204500000000, 0.0000057000000000 ] - [ 0.0000354300000000, -0.0000204500000000, 0.0000057000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003435700000000 ] - [ 0.0000000000000000, 0.0000409100000000, 0.0000057000000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0001826100000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0001826100000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0001826100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001826500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000017400000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0000026000000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0000026000000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0000026000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000790300000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0000795400000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0000795400000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0000795400000000 ] - [ -0.0000127600000000, -0.0000073700000000, -0.0004760600000000 ] - [ 0.0000127600000000, -0.0000073700000000, -0.0004760600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005515200000000 ] - [ 0.0000000000000000, 0.0000147400000000, -0.0004760600000000 ] - [ -0.0035295400000000, -0.0020377800000000, -0.0040014500000000 ] - [ 0.0035295400000000, -0.0020377800000000, -0.0040014500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007685400000000 ] - [ 0.0000000000000000, 0.0040755600000000, -0.0040014500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0378912600000000 ] - [ 0.0000000000000000, -0.0001823600000000, 0.0024439800000000 ] - [ 0.0001579300000000, 0.0000911800000000, 0.0024439800000000 ] - [ -0.0001579300000000, 0.0000911800000000, 0.0024439800000000 ] - [ -0.0000001300000000, 0.0000000700000000, -0.0003348500000000 ] - [ 0.0000001300000000, 0.0000000700000000, -0.0003348500000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0003348500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003345800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004494100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004494100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004494100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004493300000000 ] - [ -0.0000027100000000, -0.0000015600000000, -0.0000605900000000 ] - [ 0.0000027100000000, -0.0000015600000000, -0.0000605900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000516400000000 ] - [ 0.0000000000000000, 0.0000031300000000, -0.0000605900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004384200000000 ] - [ 0.0000000000000000, 0.0001916600000000, 0.0003020500000000 ] - [ -0.0001659800000000, -0.0000958300000000, 0.0003020500000000 ] - [ 0.0001659800000000, -0.0000958300000000, 0.0003020500000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0003770800000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0003770800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003765700000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0003770800000000 ] - [ 0.0006136600000000, -0.0003542900000000, -0.0007910100000000 ] - [ -0.0006136600000000, -0.0003542900000000, -0.0007910100000000 ] - [ 0.0000000000000000, 0.0007085900000000, -0.0007910100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000714600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001406100000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001413600000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0001413600000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0001413600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004084700000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0004153300000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0004153300000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0004153300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002540700000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0002524800000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0002524800000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0002524800000000 ] - [ 0.0000004400000000, -0.0000002500000000, -0.0006873200000000 ] - [ -0.0000004400000000, -0.0000002500000000, -0.0006873200000000 ] - [ 0.0000000000000000, 0.0000005000000000, -0.0006873200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006897200000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0003064400000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0003064400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003061600000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0003064400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003761700000000 ] - [ 0.0000000000000000, 0.0000495300000000, 0.0002440300000000 ] - [ -0.0000429000000000, -0.0000247700000000, 0.0002440300000000 ] - [ 0.0000429000000000, -0.0000247700000000, 0.0002440300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002865100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002850100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002850100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002850100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002168700000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0002130900000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0002130900000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0002130900000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000006200000000, 0.0000000200000000, -0.0001196800000000 ] - [ -0.0000006700000000, 0.0000000100000000, -0.0001196900000000 ] - [ 0.0000000700000000, -0.0000004500000000, -0.0001195200000000 ] - [ 0.0000001400000000, 0.0000003700000000, -0.0001198400000000 ] - [ 0.0000044300000000, -0.0000000400000000, -0.0000963200000000 ] - [ -0.0000037900000000, -0.0000000100000000, -0.0000963200000000 ] - [ 0.0000000300000000, 0.0000022700000000, -0.0000948200000000 ] - [ 0.0000000700000000, -0.0000022100000000, -0.0000978000000000 ] - [ 0.0001407300000000, -0.0000000100000000, -0.0001253000000000 ] - [ -0.0001110200000000, -0.0000001300000000, -0.0001253900000000 ] - [ -0.0000125500000000, 0.0000886200000000, -0.0002188400000000 ] - [ -0.0000127800000000, -0.0000885000000000, -0.0000320200000000 ] - [ -0.0000001100000000, -0.0000001100000000, 0.0004550300000000 ] - [ -0.0000004000000000, -0.0000001300000000, 0.0004550400000000 ] - [ -0.0000007900000000, -0.0000003300000000, 0.0004550600000000 ] - [ -0.0000008600000000, 0.0000001700000000, 0.0004549700000000 ] - [ 0.0002311100000000, 0.0000132000000000, 0.0000194900000000 ] - [ -0.0009389500000000, 0.0000061800000000, 0.0000226000000000 ] - [ 0.0057146200000000, -0.0031424400000000, -0.0059865800000000 ] - [ 0.0059746800000000, 0.0033408200000000, 0.0063175100000000 ] - [ -0.0000000800000000, -0.0000000100000000, -0.0001548500000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0001548900000000 ] - [ -0.0000002300000000, -0.0000002800000000, -0.0001548500000000 ] - [ -0.0000002600000000, 0.0000001400000000, -0.0001548300000000 ] - [ -0.0000279800000000, -0.0000000500000000, -0.0001967000000000 ] - [ -0.0000821900000000, -0.0000007600000000, -0.0001969400000000 ] - [ 0.0000191300000000, 0.0000589300000000, -0.0001853400000000 ] - [ 0.0000177500000000, -0.0000571800000000, -0.0002070400000000 ] - [ -0.0000015000000000, 0.0000000200000000, -0.0003552600000000 ] - [ 0.0000005000000000, -0.0000000100000000, -0.0003552100000000 ] - [ 0.0000006800000000, -0.0000012600000000, -0.0003544000000000 ] - [ 0.0000007000000000, 0.0000012400000000, -0.0003560600000000 ] - [ -0.0000003900000000, -0.0000000700000000, 0.0000110800000000 ] - [ -0.0000001200000000, -0.0000000800000000, 0.0000110500000000 ] - [ -0.0000001500000000, -0.0000001200000000, 0.0000110400000000 ] - [ -0.0000001700000000, -0.0000000300000000, 0.0000110500000000 ] - [ 0.0000000500000000, 0.0000000100000000, 0.0000255200000000 ] - [ 0.0000002400000000, -0.0000000100000000, 0.0000255500000000 ] - [ -0.0000002200000000, 0.0000001900000000, 0.0000256100000000 ] - [ -0.0000002800000000, -0.0000002000000000, 0.0000254600000000 ] - [ 0.0000006500000000, -0.0000001100000000, -0.0001215800000000 ] - [ 0.0000003500000000, -0.0000001000000000, -0.0001215900000000 ] - [ 0.0000009400000000, 0.0000002400000000, -0.0001215800000000 ] - [ 0.0000009600000000, -0.0000004400000000, -0.0001216000000000 ] - [ 0.0000001900000000, -0.0000007000000000, 0.0000642200000000 ] - [ 0.0000002200000000, 0.0000009900000000, 0.0000589300000000 ] - [ -0.0000012500000000, 0.0000001100000000, 0.0000616600000000 ] - [ -0.0000026400000000, 0.0000001300000000, 0.0000616200000000 ] - [ -0.0000002200000000, 0.0000000400000000, 0.0001435100000000 ] - [ -0.0000002000000000, -0.0000002800000000, 0.0001435700000000 ] - [ 0.0000000600000000, -0.0000001300000000, 0.0001435000000000 ] - [ 0.0000002500000000, -0.0000001300000000, 0.0001434900000000 ] - [ 0.0000004300000000, 0.0000002800000000, -0.0004337400000000 ] - [ -0.0000014300000000, 0.0000002900000000, -0.0004336700000000 ] - [ -0.0000006700000000, 0.0000009300000000, -0.0004379700000000 ] - [ -0.0000006700000000, -0.0000003300000000, -0.0004294400000000 ] - [ -0.0000006200000000, 0.0000001100000000, -0.0002242700000000 ] - [ -0.0000000800000000, 0.0000001100000000, -0.0002242600000000 ] - [ -0.0000004200000000, -0.0000000100000000, -0.0002244100000000 ] - [ -0.0000004000000000, 0.0000002300000000, -0.0002242400000000 ] - [ 0.0000005200000000, -0.0000003300000000, 0.0007224500000000 ] - [ 0.0000005200000000, 0.0000001000000000, 0.0007222100000000 ] - [ 0.0000001300000000, -0.0000001600000000, 0.0007223500000000 ] - [ -0.0000002100000000, -0.0000001300000000, 0.0007223500000000 ] - [ -0.0273484300000000, -0.0001849100000000, -0.0005338700000000 ] - [ 0.0106325300000000, -0.0000057400000000, -0.0002762000000000 ] - [ 0.0019674800000000, -0.0049932500000000, -0.0001578500000000 ] - [ 0.0019773700000000, 0.0050060700000000, -0.0003870100000000 ] - [ 0.0000026500000000, -0.0000001000000000, -0.0003881900000000 ] - [ -0.0000003700000000, -0.0000001000000000, -0.0003882100000000 ] - [ 0.0000002400000000, 0.0000002300000000, -0.0003880100000000 ] - [ 0.0000002300000000, -0.0000004600000000, -0.0003884000000000 ] - [ -0.0000005600000000, 0.0000001500000000, 0.0000031600000000 ] - [ -0.0000004700000000, 0.0000001600000000, 0.0000030200000000 ] - [ -0.0000002900000000, -0.0000000100000000, 0.0000031200000000 ] - [ -0.0000002900000000, 0.0000003200000000, 0.0000031200000000 ] - [ -0.0000004200000000, 0.0000003000000000, 0.0004128700000000 ] - [ -0.0000004300000000, -0.0000000400000000, 0.0004128300000000 ] - [ -0.0000001200000000, 0.0000001400000000, 0.0004128500000000 ] - [ -0.0000000600000000, 0.0000001400000000, 0.0004128300000000 ] - [ -0.0000005300000000, 0.0000001700000000, -0.0003155300000000 ] - [ -0.0000000700000000, 0.0000001700000000, -0.0003155600000000 ] - [ -0.0000003100000000, 0.0000000300000000, -0.0003155400000000 ] - [ -0.0000003100000000, 0.0000003100000000, -0.0003155200000000 ] - [ 0.0000007200000000, -0.0000000900000000, -0.0001667900000000 ] - [ 0.0000003200000000, -0.0000001100000000, -0.0001668400000000 ] - [ 0.0000007900000000, 0.0000001900000000, -0.0001667800000000 ] - [ 0.0000007700000000, -0.0000003400000000, -0.0001667600000000 ] - [ 0.0004658500000000, -0.0002798900000000, -0.0004251100000000 ] - [ 0.0004607200000000, 0.0002729500000000, 0.0008220600000000 ] - [ -0.0000154500000000, -0.0000004100000000, 0.0002057800000000 ] - [ -0.0000220200000000, -0.0000006200000000, 0.0002060700000000 ] - [ 0.0000000100000000, 0.0000000900000000, 0.0004776600000000 ] - [ 0.0000000100000000, -0.0000003800000000, 0.0004776300000000 ] - [ 0.0000004000000000, -0.0000001300000000, 0.0004776700000000 ] - [ 0.0000003700000000, -0.0000001200000000, 0.0004776500000000 ] - [ 0.0000000100000000, -0.0000000500000000, 0.0003168000000000 ] - [ 0.0000000200000000, 0.0000002800000000, 0.0003169900000000 ] - [ -0.0000002900000000, 0.0000001500000000, 0.0003168700000000 ] - [ -0.0000005000000000, 0.0000001600000000, 0.0003169500000000 ] - [ 0.0000338200000000, -0.0000003100000000, -0.0006262300000000 ] - [ 0.0000285800000000, -0.0000005200000000, -0.0006266600000000 ] - [ -0.0000472900000000, -0.0000443500000000, -0.0004647400000000 ] - [ -0.0000475000000000, 0.0000433900000000, -0.0007879400000000 ] - [ -0.0000064900000000, 0.0000001200000000, -0.0002455900000000 ] - [ 0.0001255400000000, 0.0000002100000000, -0.0002460600000000 ] - [ -0.0000157900000000, 0.0000054900000000, -0.0002454600000000 ] - [ -0.0000155000000000, -0.0000050900000000, -0.0002447700000000 ] - [ -0.0000001700000000, -0.0000006900000000, 0.0003527500000000 ] - [ -0.0000002100000000, 0.0000004600000000, 0.0003503100000000 ] - [ -0.0000011900000000, -0.0000001100000000, 0.0003515100000000 ] - [ 0.0000014000000000, -0.0000001400000000, 0.0003514600000000 ] - [ 0.0018220300000000, -0.0022170700000000, 0.0038729400000000 ] - [ 0.0018267800000000, 0.0021948900000000, -0.0031477000000000 ] - [ -0.0019963900000000, -0.0000056900000000, 0.0003434200000000 ] - [ -0.0007229300000000, -0.0000047900000000, 0.0003477200000000 ] - [ 0.0000054800000000, 0.0000364500000000, 0.0002906100000000 ] - [ 0.0000054900000000, -0.0000362200000000, 0.0002653200000000 ] - [ 0.0000684300000000, 0.0000001500000000, 0.0002782100000000 ] - [ -0.0000889200000000, 0.0000001500000000, 0.0002780600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000001100000000, -0.0002441100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002445900000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0002441100000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0002441100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002224300000000 ] - [ 0.0000000000000000, 0.0000003800000000, -0.0002204700000000 ] - [ -0.0000003300000000, -0.0000001900000000, -0.0002204700000000 ] - [ 0.0000003300000000, -0.0000001900000000, -0.0002204700000000 ] - [ 0.0000000000000000, -0.0000712000000000, -0.0002572800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002338700000000 ] - [ -0.0000616600000000, 0.0000356000000000, -0.0002572800000000 ] - [ 0.0000616600000000, 0.0000356000000000, -0.0002572800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003334000000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0003319600000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0003319600000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0003319600000000 ] - [ 0.0000000000000000, -0.0092847800000000, 0.0091034900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030057500000000 ] - [ -0.0080408600000000, 0.0046423900000000, 0.0091034900000000 ] - [ 0.0080408600000000, 0.0046423900000000, 0.0091034900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002797400000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0002792500000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0002792500000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0002792500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003281900000000 ] - [ 0.0000000000000000, 0.0002876900000000, -0.0002116400000000 ] - [ -0.0002491500000000, -0.0001438400000000, -0.0002116400000000 ] - [ 0.0002491500000000, -0.0001438400000000, -0.0002116400000000 ] - [ 0.0000000000000000, -0.0000097000000000, -0.0004777500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004833600000000 ] - [ -0.0000084000000000, 0.0000048500000000, -0.0004777500000000 ] - [ 0.0000084000000000, 0.0000048500000000, -0.0004777500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001128300000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0001131200000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0001131200000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0001131200000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0000992000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000986900000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0000992000000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0000992000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000573600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000580600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000580600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000580600000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0001237200000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0001237200000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0001237200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001146800000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0002034900000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0002034900000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0002034900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002034200000000 ] - [ 0.0000000000000000, 0.0000007900000000, -0.0003711400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003716300000000 ] - [ 0.0000006800000000, -0.0000003900000000, -0.0003711400000000 ] - [ -0.0000006800000000, -0.0000003900000000, -0.0003711400000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0001607300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001605700000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0001607300000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0001607300000000 ] - [ 0.0000001400000000, -0.0000000800000000, 0.0007825100000000 ] - [ -0.0000001400000000, -0.0000000800000000, 0.0007825100000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0007825100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007822200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0374120900000000 ] - [ 0.0000000000000000, -0.0001286800000000, -0.0020422300000000 ] - [ 0.0001114400000000, 0.0000643400000000, -0.0020422300000000 ] - [ -0.0001114400000000, 0.0000643400000000, -0.0020422300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003172400000000 ] - [ 0.0000000000000000, -0.0000011100000000, -0.0003265500000000 ] - [ 0.0000009600000000, 0.0000005500000000, -0.0003265500000000 ] - [ -0.0000009600000000, 0.0000005500000000, -0.0003265500000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0000658500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000653800000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0000658500000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0000658500000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0004739800000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0004739800000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0004739800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004737800000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0002522200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002520900000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0002522200000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0002522200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001031700000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0001039600000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0001039600000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0001039600000000 ] - [ -0.0004741400000000, 0.0002737400000000, 0.0008301600000000 ] - [ 0.0004741400000000, 0.0002737400000000, 0.0008301600000000 ] - [ 0.0000000000000000, -0.0005474900000000, 0.0008301600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001082600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0005382900000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0005382900000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0005382900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005380600000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0003775800000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0003775800000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0003775800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003772700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006500500000000 ] - [ 0.0000000000000000, 0.0000496900000000, -0.0005199400000000 ] - [ -0.0000430400000000, -0.0000248500000000, -0.0005199400000000 ] - [ 0.0000430400000000, -0.0000248500000000, -0.0005199400000000 ] - [ 0.0000000000000000, -0.0000134300000000, -0.0002668300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001123100000000 ] - [ -0.0000116300000000, 0.0000067200000000, -0.0002668300000000 ] - [ 0.0000116300000000, 0.0000067200000000, -0.0002668300000000 ] - [ 0.0000009300000000, -0.0000005400000000, 0.0004129500000000 ] - [ -0.0000009300000000, -0.0000005400000000, 0.0004129500000000 ] - [ 0.0000000000000000, 0.0000010800000000, 0.0004129500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004121800000000 ] - [ 0.0035381500000000, -0.0020427500000000, 0.0041210400000000 ] - [ -0.0035381500000000, -0.0020427500000000, 0.0041210400000000 ] - [ 0.0000000000000000, 0.0040855100000000, 0.0041210400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006296500000000 ] - [ 0.0000134100000000, -0.0000077400000000, 0.0003185200000000 ] - [ -0.0000134100000000, -0.0000077400000000, 0.0003185200000000 ] - [ 0.0000000000000000, 0.0000154800000000, 0.0003185200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003936700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000001600000000, 0.0000044300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000048700000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0000044300000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0000044300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000298300000000 ] - [ 0.0000000000000000, -0.0000003900000000, 0.0000280700000000 ] - [ 0.0000003400000000, 0.0000002000000000, 0.0000280700000000 ] - [ -0.0000003400000000, 0.0000002000000000, 0.0000280700000000 ] - [ 0.0000000000000000, 0.0000706500000000, 0.0000085300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000148600000000 ] - [ 0.0000611800000000, -0.0000353200000000, 0.0000085300000000 ] - [ -0.0000611800000000, -0.0000353200000000, 0.0000085300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005797300000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0005812400000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0005812400000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0005812400000000 ] - [ 0.0000000000000000, 0.0090059400000000, -0.0089538100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029420300000000 ] - [ 0.0077993800000000, -0.0045029700000000, -0.0089538100000000 ] - [ -0.0077993800000000, -0.0045029700000000, -0.0089538100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000301600000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0000305000000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0000305000000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0000305000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000666200000000 ] - [ 0.0000000000000000, -0.0002950700000000, -0.0001841000000000 ] - [ 0.0002555300000000, 0.0001475300000000, -0.0001841000000000 ] - [ -0.0002555300000000, 0.0001475300000000, -0.0001841000000000 ] - [ 0.0000000000000000, 0.0000100000000000, -0.0002322400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002264800000000 ] - [ 0.0000086600000000, -0.0000050000000000, -0.0002322400000000 ] - [ -0.0000086600000000, -0.0000050000000000, -0.0002322400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001355500000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0001356800000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0001356800000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0001356800000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0001492800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001488000000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0001492800000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0001492800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001820700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001813400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001813400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001813400000000 ] - [ 0.0000002000000000, -0.0000001100000000, -0.0000055800000000 ] - [ -0.0000002000000000, -0.0000001100000000, -0.0000055800000000 ] - [ 0.0000000000000000, 0.0000002300000000, -0.0000055800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000037200000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0000790500000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0000790500000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0000790500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000791100000000 ] - [ 0.0000000000000000, -0.0000007900000000, -0.0004941600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004936700000000 ] - [ -0.0000006900000000, 0.0000004000000000, -0.0004941600000000 ] - [ 0.0000006900000000, 0.0000004000000000, -0.0004941600000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0002849000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002850500000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0002849000000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0002849000000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0006575800000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0006575800000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0006575800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006578600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0364405300000000 ] - [ 0.0000000000000000, 0.0001356800000000, 0.0015094800000000 ] - [ -0.0001175000000000, -0.0000678400000000, 0.0015094800000000 ] - [ 0.0001175000000000, -0.0000678400000000, 0.0015094800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004552000000000 ] - [ 0.0000000000000000, 0.0000011300000000, -0.0004456300000000 ] - [ -0.0000009800000000, -0.0000005700000000, -0.0004456300000000 ] - [ 0.0000009800000000, -0.0000005700000000, -0.0004456300000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0000568200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000563100000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0000568200000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0000568200000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0003490200000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0003490200000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003490200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003492100000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0003748500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003750000000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0003748500000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0003748500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002278100000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0002270700000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002270700000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002270700000000 ] - [ 0.0004894900000000, -0.0002826000000000, -0.0004447000000000 ] - [ -0.0004894900000000, -0.0002826000000000, -0.0004447000000000 ] - [ 0.0000000000000000, 0.0005652100000000, -0.0004447000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003011500000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0004132300000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0004132300000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0004132300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004134400000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0002521900000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0002521900000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0002521900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002524500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005991200000000 ] - [ 0.0000000000000000, -0.0000496200000000, -0.0007286200000000 ] - [ 0.0000429800000000, 0.0000248100000000, -0.0007286200000000 ] - [ -0.0000429800000000, 0.0000248100000000, -0.0007286200000000 ] - [ 0.0000000000000000, 0.0000138800000000, -0.0002171500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006061800000000 ] - [ 0.0000120200000000, -0.0000069400000000, -0.0002171500000000 ] - [ -0.0000120200000000, -0.0000069400000000, -0.0002171500000000 ] - [ -0.0000009200000000, 0.0000005300000000, 0.0002881700000000 ] - [ 0.0000009200000000, 0.0000005300000000, 0.0002881700000000 ] - [ 0.0000000000000000, -0.0000010600000000, 0.0002881700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002889500000000 ] - [ -0.0034865100000000, 0.0020129400000000, -0.0033621300000000 ] - [ 0.0034865100000000, 0.0020129400000000, -0.0033621300000000 ] - [ 0.0000000000000000, -0.0040258800000000, -0.0033621300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013243500000000 ] - [ -0.0000133600000000, 0.0000077100000000, 0.0002321100000000 ] - [ 0.0000133600000000, 0.0000077100000000, 0.0002321100000000 ] - [ 0.0000000000000000, -0.0000154200000000, 0.0002321100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001575600000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000014700000000, 0.0000000600000000, -0.0001196900000000 ] - [ 0.0000006200000000, 0.0000000400000000, -0.0001196900000000 ] - [ 0.0000007400000000, -0.0000013400000000, -0.0001188400000000 ] - [ 0.0000007700000000, 0.0000012000000000, -0.0001205600000000 ] - [ -0.0000005800000000, -0.0000000400000000, -0.0000963200000000 ] - [ 0.0000003500000000, 0.0000000000000000, -0.0000963300000000 ] - [ -0.0000001900000000, -0.0000002600000000, -0.0000963300000000 ] - [ -0.0000001500000000, 0.0000003100000000, -0.0000963100000000 ] - [ 0.0000004300000000, -0.0000000800000000, -0.0001253800000000 ] - [ 0.0000003700000000, -0.0000000600000000, -0.0001254100000000 ] - [ -0.0000000700000000, 0.0000002000000000, -0.0001254200000000 ] - [ -0.0000000100000000, -0.0000003300000000, -0.0001254400000000 ] - [ -0.0000002500000000, -0.0000001100000000, 0.0004550900000000 ] - [ -0.0000001100000000, -0.0000001400000000, 0.0004550900000000 ] - [ -0.0000000600000000, -0.0000000700000000, 0.0004551000000000 ] - [ -0.0000001500000000, -0.0000000700000000, 0.0004550500000000 ] - [ 0.0000009600000000, 0.0000000300000000, 0.0000280300000000 ] - [ -0.0000012800000000, 0.0000000300000000, 0.0000280200000000 ] - [ -0.0000002300000000, 0.0000006700000000, 0.0000283900000000 ] - [ -0.0000003000000000, -0.0000007000000000, 0.0000276600000000 ] - [ -0.0000290300000000, 0.0000000000000000, -0.0001556600000000 ] - [ -0.0000824700000000, -0.0000007400000000, -0.0001559000000000 ] - [ 0.0000192300000000, 0.0000591300000000, -0.0001444400000000 ] - [ 0.0000177700000000, -0.0000574100000000, -0.0001658400000000 ] - [ 0.0000078000000000, -0.0000002200000000, -0.0001960800000000 ] - [ 0.0000058700000000, 0.0000000200000000, -0.0001958800000000 ] - [ -0.0000214800000000, -0.0000156200000000, -0.0001466800000000 ] - [ -0.0000210300000000, 0.0000157600000000, -0.0002455100000000 ] - [ 0.0002299200000000, 0.0000132300000000, -0.0003637100000000 ] - [ -0.0009376400000000, 0.0000061300000000, -0.0003604800000000 ] - [ 0.0057184700000000, -0.0031452800000000, -0.0063839400000000 ] - [ 0.0059790100000000, 0.0033440000000000, 0.0059489600000000 ] - [ -0.0000000500000000, -0.0000000700000000, 0.0000110700000000 ] - [ 0.0000001900000000, -0.0000000800000000, 0.0000110500000000 ] - [ -0.0000001800000000, -0.0000003100000000, 0.0000110300000000 ] - [ -0.0000001900000000, 0.0000001700000000, 0.0000110400000000 ] - [ -0.0000005400000000, 0.0000000100000000, 0.0000254400000000 ] - [ -0.0000006200000000, -0.0000000100000000, 0.0000254700000000 ] - [ 0.0000002400000000, -0.0000004100000000, 0.0000255700000000 ] - [ 0.0000001800000000, 0.0000004100000000, 0.0000253400000000 ] - [ 0.0000027200000000, -0.0000001100000000, -0.0001214200000000 ] - [ -0.0000003400000000, -0.0000001100000000, -0.0001214200000000 ] - [ 0.0000002700000000, 0.0000002400000000, -0.0001211600000000 ] - [ 0.0000002800000000, -0.0000004500000000, -0.0001216500000000 ] - [ 0.0018050500000000, -0.0022291900000000, 0.0035780800000000 ] - [ 0.0018099700000000, 0.0022067800000000, -0.0034284900000000 ] - [ -0.0020340700000000, -0.0000056900000000, 0.0000556600000000 ] - [ -0.0007427800000000, -0.0000048700000000, 0.0000599400000000 ] - [ 0.0004692500000000, -0.0002815300000000, -0.0004889000000000 ] - [ 0.0004640200000000, 0.0002744800000000, 0.0007619100000000 ] - [ -0.0000148500000000, -0.0000004300000000, 0.0001439100000000 ] - [ -0.0000221500000000, -0.0000006300000000, 0.0001441400000000 ] - [ -0.0000007000000000, 0.0000002800000000, -0.0004335500000000 ] - [ -0.0000002100000000, 0.0000002900000000, -0.0004335000000000 ] - [ -0.0000004500000000, 0.0000001500000000, -0.0004334600000000 ] - [ -0.0000004400000000, 0.0000004600000000, -0.0004335900000000 ] - [ -0.0000005600000000, 0.0000001100000000, -0.0002241300000000 ] - [ -0.0000004500000000, 0.0000001100000000, -0.0002241300000000 ] - [ -0.0000003000000000, -0.0000000400000000, -0.0002241900000000 ] - [ -0.0000002700000000, 0.0000002700000000, -0.0002241900000000 ] - [ 0.0000000800000000, 0.0000001100000000, 0.0007221300000000 ] - [ 0.0000000700000000, -0.0000003500000000, 0.0007221800000000 ] - [ 0.0000004500000000, -0.0000001600000000, 0.0007221700000000 ] - [ 0.0000004400000000, -0.0000001300000000, 0.0007221800000000 ] - [ 0.0000025200000000, -0.0000000500000000, -0.0002728700000000 ] - [ -0.0000002800000000, -0.0000000800000000, -0.0002728600000000 ] - [ 0.0000003400000000, 0.0000003200000000, -0.0002718300000000 ] - [ 0.0000003100000000, -0.0000004200000000, -0.0002739200000000 ] - [ -0.0273943100000000, -0.0001854100000000, -0.0006495800000000 ] - [ 0.0106556300000000, -0.0000057800000000, -0.0003913400000000 ] - [ 0.0019648000000000, -0.0050082100000000, -0.0002656900000000 ] - [ 0.0019747100000000, 0.0050209100000000, -0.0005091600000000 ] - [ -0.0000005100000000, 0.0000001700000000, 0.0000033300000000 ] - [ -0.0000000500000000, 0.0000001700000000, 0.0000031800000000 ] - [ -0.0000002700000000, 0.0000000300000000, 0.0000032500000000 ] - [ -0.0000002700000000, 0.0000003100000000, 0.0000033100000000 ] - [ 0.0000000500000000, -0.0000000200000000, 0.0004126700000000 ] - [ 0.0000000500000000, 0.0000003000000000, 0.0004127800000000 ] - [ -0.0000002200000000, 0.0000001400000000, 0.0004127200000000 ] - [ -0.0000004700000000, 0.0000001400000000, 0.0004127100000000 ] - [ -0.0000062400000000, 0.0000001500000000, -0.0003156100000000 ] - [ 0.0001263400000000, 0.0000002400000000, -0.0003161400000000 ] - [ -0.0000159300000000, 0.0000057200000000, -0.0003156000000000 ] - [ -0.0000156200000000, -0.0000052800000000, -0.0003147100000000 ] - [ 0.0000007100000000, -0.0000001000000000, -0.0001665800000000 ] - [ 0.0000004100000000, -0.0000001100000000, -0.0001666200000000 ] - [ 0.0000010100000000, 0.0000002600000000, -0.0001665900000000 ] - [ 0.0000010000000000, -0.0000004300000000, -0.0001665400000000 ] - [ 0.0000085400000000, -0.0000305200000000, 0.0001730900000000 ] - [ 0.0000083500000000, 0.0000304300000000, 0.0002371700000000 ] - [ -0.0000443400000000, -0.0000001400000000, 0.0002050900000000 ] - [ 0.0000289300000000, -0.0000002200000000, 0.0002052300000000 ] - [ -0.0000001500000000, 0.0000000400000000, 0.0004774300000000 ] - [ -0.0000001500000000, -0.0000003200000000, 0.0004775700000000 ] - [ 0.0000001300000000, -0.0000001200000000, 0.0004775100000000 ] - [ 0.0000002900000000, -0.0000001200000000, 0.0004774900000000 ] - [ 0.0000002400000000, -0.0000007200000000, 0.0003193800000000 ] - [ 0.0000002600000000, 0.0000009700000000, 0.0003141100000000 ] - [ -0.0000012300000000, 0.0000001500000000, 0.0003167600000000 ] - [ -0.0000026500000000, 0.0000001600000000, 0.0003168300000000 ] - [ 0.0000001100000000, -0.0000002400000000, -0.0006261100000000 ] - [ 0.0000005400000000, -0.0000002500000000, -0.0006261000000000 ] - [ 0.0000001300000000, -0.0000004900000000, -0.0006260300000000 ] - [ 0.0000001300000000, -0.0000000200000000, -0.0006262600000000 ] - [ -0.0000062900000000, 0.0000000800000000, -0.0002448700000000 ] - [ 0.0001264200000000, -0.0000000400000000, -0.0002455600000000 ] - [ -0.0000158700000000, 0.0000055900000000, -0.0002332300000000 ] - [ -0.0000158600000000, -0.0000054600000000, -0.0002571500000000 ] - [ 0.0000001200000000, 0.0000000600000000, 0.0003513500000000 ] - [ 0.0000000800000000, -0.0000003100000000, 0.0003514700000000 ] - [ 0.0000004100000000, -0.0000001200000000, 0.0003513800000000 ] - [ 0.0000004400000000, -0.0000001500000000, 0.0003513300000000 ] - [ -0.0000003300000000, 0.0000000000000000, 0.0003501300000000 ] - [ -0.0000005900000000, 0.0000003100000000, 0.0003480500000000 ] - [ -0.0000008900000000, 0.0000001500000000, 0.0003489800000000 ] - [ 0.0000003000000000, 0.0000001400000000, 0.0003490200000000 ] - [ 0.0000001000000000, -0.0000000400000000, 0.0002779700000000 ] - [ 0.0000001000000000, 0.0000003200000000, 0.0002777300000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0002779500000000 ] - [ -0.0000006700000000, 0.0000001100000000, 0.0002778800000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000097100000000, -0.0002420700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002477200000000 ] - [ -0.0000084100000000, 0.0000048600000000, -0.0002420700000000 ] - [ 0.0000084100000000, 0.0000048600000000, -0.0002420700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002210800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002209000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002209000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002209000000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0002492400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002487200000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0002492400000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0002492400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003313000000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0003310900000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0003310900000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0003310900000000 ] - [ 0.0000000000000000, 0.0000043300000000, -0.0000972300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000934000000000 ] - [ 0.0000037500000000, -0.0000021700000000, -0.0000972300000000 ] - [ -0.0000037500000000, -0.0000021700000000, -0.0000972300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002858800000000 ] - [ 0.0000000000000000, 0.0002887500000000, -0.0001696300000000 ] - [ -0.0002500700000000, -0.0001443800000000, -0.0001696300000000 ] - [ 0.0002500700000000, -0.0001443800000000, -0.0001696300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001971400000000 ] - [ 0.0000000000000000, -0.0001843800000000, -0.0003662000000000 ] - [ 0.0001596800000000, 0.0000921900000000, -0.0003662000000000 ] - [ -0.0001596800000000, 0.0000921900000000, -0.0003662000000000 ] - [ 0.0000000000000000, -0.0093018700000000, 0.0087223800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026020300000000 ] - [ -0.0080556500000000, 0.0046509300000000, 0.0087223800000000 ] - [ 0.0080556500000000, 0.0046509300000000, 0.0087223800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001135000000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0001129800000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0001129800000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0001129800000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0000983000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000987100000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0000983000000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0000983000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000523700000000 ] - [ 0.0000000000000000, -0.0000011100000000, -0.0000616800000000 ] - [ 0.0000009600000000, 0.0000005600000000, -0.0000616800000000 ] - [ -0.0000009600000000, 0.0000005600000000, -0.0000616800000000 ] - [ 0.0035061000000000, -0.0020242500000000, 0.0038382500000000 ] - [ -0.0035061000000000, -0.0020242500000000, 0.0038382500000000 ] - [ 0.0000000000000000, 0.0040485000000000, 0.0038382500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009337000000000 ] - [ -0.0004755700000000, 0.0002745700000000, 0.0007704700000000 ] - [ 0.0004755700000000, 0.0002745700000000, 0.0007704700000000 ] - [ 0.0000000000000000, -0.0005491500000000, 0.0007704700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000480000000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0003719500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003722400000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0003719500000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0003719500000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0001618600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001623000000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0001618600000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0001618600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0007839000000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0007839000000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0007839000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007836000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002042000000000 ] - [ 0.0000000000000000, -0.0000002800000000, -0.0002132900000000 ] - [ 0.0000002400000000, 0.0000001400000000, -0.0002132900000000 ] - [ -0.0000002400000000, 0.0000001400000000, -0.0002132900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0374624400000000 ] - [ 0.0000000000000000, -0.0001370800000000, -0.0021718300000000 ] - [ 0.0001187100000000, 0.0000685400000000, -0.0021718300000000 ] - [ -0.0001187100000000, 0.0000685400000000, -0.0021718300000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0000647000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000647300000000 ] - [ 0.0000000800000000, -0.0000000400000000, 0.0000647000000000 ] - [ -0.0000000800000000, -0.0000000400000000, 0.0000647000000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0004748400000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0004748400000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0004748400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004745500000000 ] - [ 0.0000000000000000, -0.0000135400000000, -0.0003395600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000412600000000 ] - [ -0.0000117300000000, 0.0000067700000000, -0.0003395600000000 ] - [ 0.0000117300000000, 0.0000067700000000, -0.0003395600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001042500000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0001049000000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0001049000000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0001049000000000 ] - [ -0.0000650700000000, 0.0000375700000000, 0.0002800400000000 ] - [ 0.0000650700000000, 0.0000375700000000, 0.0002800400000000 ] - [ 0.0000000000000000, -0.0000751400000000, 0.0002800400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002217900000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0005391600000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0005391600000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0005391600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005391000000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0003808500000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0003808500000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0003808500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003719100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005644300000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0005628600000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0005628600000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0005628600000000 ] - [ 0.0000000000000000, 0.0000006400000000, -0.0002707400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001161500000000 ] - [ 0.0000005500000000, -0.0000003200000000, -0.0002707400000000 ] - [ -0.0000005500000000, -0.0000003200000000, -0.0002707400000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0004136000000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0004136000000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0004136000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004133700000000 ] - [ 0.0000015800000000, -0.0000009100000000, 0.0004113100000000 ] - [ -0.0000015800000000, -0.0000009100000000, 0.0004113100000000 ] - [ 0.0000000000000000, 0.0000018300000000, 0.0004113100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004096200000000 ] - [ 0.0000001600000000, -0.0000000900000000, 0.0003396900000000 ] - [ -0.0000001600000000, -0.0000000900000000, 0.0003396900000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0003396900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003395100000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000099900000000, 0.0000028300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000086200000000 ] - [ 0.0000086500000000, -0.0000050000000000, 0.0000028300000000 ] - [ -0.0000086500000000, -0.0000050000000000, 0.0000028300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000289500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000285800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000285800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000285800000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0000002300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000007400000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0000002300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0000002300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005807500000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0005809100000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0005809100000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0005809100000000 ] - [ 0.0000000000000000, -0.0000043000000000, 0.0001544100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001506500000000 ] - [ -0.0000037300000000, 0.0000021500000000, 0.0001544100000000 ] - [ 0.0000037300000000, 0.0000021500000000, 0.0001544100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000257400000000 ] - [ 0.0000000000000000, -0.0002963000000000, -0.0001427600000000 ] - [ 0.0002566000000000, 0.0001481500000000, -0.0001427600000000 ] - [ -0.0002566000000000, 0.0001481500000000, -0.0001427600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001941500000000 ] - [ 0.0000000000000000, 0.0001832100000000, -0.0000260100000000 ] - [ -0.0001586600000000, -0.0000916100000000, -0.0000260100000000 ] - [ 0.0001586600000000, -0.0000916100000000, -0.0000260100000000 ] - [ 0.0000000000000000, 0.0090227700000000, -0.0093411300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033069100000000 ] - [ 0.0078139500000000, -0.0045113900000000, -0.0093411300000000 ] - [ -0.0078139500000000, -0.0045113900000000, -0.0093411300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001360800000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0001356300000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0001356300000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0001356300000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0001492700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001497100000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0001492700000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0001492700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001886500000000 ] - [ 0.0000000000000000, 0.0000011300000000, -0.0001790700000000 ] - [ -0.0000009800000000, -0.0000005700000000, -0.0001790700000000 ] - [ 0.0000009800000000, -0.0000005700000000, -0.0001790700000000 ] - [ -0.0034547800000000, 0.0019946200000000, -0.0036538600000000 ] - [ 0.0034547800000000, 0.0019946200000000, -0.0036538600000000 ] - [ 0.0000000000000000, -0.0039892300000000, -0.0036538600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010529200000000 ] - [ 0.0004909700000000, -0.0002834600000000, -0.0005068700000000 ] - [ -0.0004909700000000, -0.0002834600000000, -0.0005068700000000 ] - [ 0.0000000000000000, 0.0005669200000000, -0.0005068700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002396900000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0004939800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004937000000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0004939800000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0004939800000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0002844800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002840000000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0002844800000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0002844800000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0006572900000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0006572900000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0006572900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006575100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003399300000000 ] - [ 0.0000000000000000, 0.0000002500000000, -0.0003309600000000 ] - [ -0.0000002200000000, -0.0000001200000000, -0.0003309600000000 ] - [ 0.0000002200000000, -0.0000001200000000, -0.0003309600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0362637600000000 ] - [ 0.0000000000000000, 0.0001439700000000, 0.0014089500000000 ] - [ -0.0001246800000000, -0.0000719900000000, 0.0014089500000000 ] - [ 0.0001246800000000, -0.0000719900000000, 0.0014089500000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0000566800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000568000000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0000566800000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0000566800000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0003486400000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0003486400000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0003486400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003489100000000 ] - [ 0.0000000000000000, 0.0000139700000000, -0.0002871400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006778500000000 ] - [ 0.0000121000000000, -0.0000069800000000, -0.0002871400000000 ] - [ -0.0000121000000000, -0.0000069800000000, -0.0002871400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002277000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002269700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002269700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002269700000000 ] - [ 0.0000646800000000, -0.0000373400000000, 0.0001270100000000 ] - [ -0.0000646800000000, -0.0000373400000000, 0.0001270100000000 ] - [ 0.0000000000000000, 0.0000746800000000, 0.0001270100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001848400000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0004133900000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0004133900000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0004133900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004134500000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0002500500000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0002500500000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0002500500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002593200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006851600000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0006867800000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0006867800000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0006867800000000 ] - [ 0.0000000000000000, -0.0000004800000000, -0.0002175700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006029700000000 ] - [ -0.0000004200000000, 0.0000002400000000, -0.0002175700000000 ] - [ 0.0000004200000000, 0.0000002400000000, -0.0002175700000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002878500000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002878500000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0002878500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002880600000000 ] - [ -0.0000015900000000, 0.0000009200000000, 0.0002846000000000 ] - [ 0.0000015900000000, 0.0000009200000000, 0.0002846000000000 ] - [ 0.0000000000000000, -0.0000018300000000, 0.0002846000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002863300000000 ] - [ -0.0000001800000000, 0.0000001000000000, 0.0002124500000000 ] - [ 0.0000001800000000, 0.0000001000000000, 0.0002124500000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0002124500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002126500000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000077200000000, 0.0000002000000000, -0.0001197200000000 ] - [ 0.0000058400000000, -0.0000000800000000, -0.0001194900000000 ] - [ -0.0000210900000000, -0.0000157900000000, -0.0001690500000000 ] - [ -0.0000214200000000, 0.0000154700000000, -0.0000704500000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0000963200000000 ] - [ 0.0000004300000000, 0.0000000000000000, -0.0000963200000000 ] - [ -0.0000000700000000, 0.0000001300000000, -0.0000960600000000 ] - [ -0.0000000200000000, -0.0000000800000000, -0.0000965400000000 ] - [ -0.0000002700000000, -0.0000000800000000, -0.0001253400000000 ] - [ -0.0000001300000000, -0.0000000600000000, -0.0001253900000000 ] - [ 0.0000007700000000, 0.0000004700000000, -0.0001254100000000 ] - [ 0.0000008200000000, -0.0000005900000000, -0.0001253800000000 ] - [ -0.0000013600000000, -0.0000001300000000, 0.0004551400000000 ] - [ 0.0000006500000000, -0.0000001500000000, 0.0004551400000000 ] - [ 0.0000008500000000, -0.0000013100000000, 0.0004542700000000 ] - [ 0.0000007900000000, 0.0000012200000000, 0.0004559400000000 ] - [ -0.0000003400000000, 0.0000000300000000, 0.0000280700000000 ] - [ -0.0000001600000000, 0.0000000300000000, 0.0000280600000000 ] - [ -0.0000001600000000, -0.0000000300000000, 0.0000280600000000 ] - [ -0.0000002300000000, 0.0000000200000000, 0.0000280700000000 ] - [ 0.0000009800000000, -0.0000000100000000, -0.0001548600000000 ] - [ -0.0000012600000000, -0.0000000300000000, -0.0001549000000000 ] - [ -0.0000002000000000, 0.0000006200000000, -0.0001551900000000 ] - [ -0.0000002100000000, -0.0000007700000000, -0.0001545100000000 ] - [ 0.0000001400000000, -0.0000000600000000, -0.0001960300000000 ] - [ 0.0000002900000000, -0.0000000800000000, -0.0001960600000000 ] - [ -0.0000002300000000, 0.0000001400000000, -0.0001960800000000 ] - [ -0.0000001900000000, -0.0000002300000000, -0.0001959600000000 ] - [ -0.0000001700000000, -0.0000000100000000, -0.0003551900000000 ] - [ -0.0000004600000000, -0.0000000300000000, -0.0003551200000000 ] - [ -0.0000008900000000, -0.0000002200000000, -0.0003551800000000 ] - [ -0.0000008600000000, 0.0000002600000000, -0.0003551200000000 ] - [ 0.0002303800000000, -0.0000132600000000, 0.0000026100000000 ] - [ -0.0009377000000000, -0.0000062300000000, 0.0000057700000000 ] - [ 0.0059774900000000, -0.0033429400000000, 0.0063139300000000 ] - [ 0.0057169900000000, 0.0031440900000000, -0.0060164200000000 ] - [ -0.0000289500000000, -0.0000000200000000, 0.0000246700000000 ] - [ -0.0000823100000000, 0.0000006900000000, 0.0000244900000000 ] - [ 0.0000177300000000, 0.0000571700000000, 0.0000145100000000 ] - [ 0.0000191000000000, -0.0000590400000000, 0.0000358500000000 ] - [ -0.0000057400000000, -0.0000000300000000, -0.0001210700000000 ] - [ 0.0001264500000000, 0.0000000900000000, -0.0001217700000000 ] - [ -0.0000152400000000, 0.0000054800000000, -0.0001332800000000 ] - [ -0.0000152600000000, -0.0000055100000000, -0.0001095200000000 ] - [ 0.0000001000000000, 0.0000003500000000, 0.0000615100000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0000612600000000 ] - [ -0.0000006300000000, 0.0000001300000000, 0.0000614400000000 ] - [ -0.0000002700000000, 0.0000001400000000, 0.0000614200000000 ] - [ 0.0000000900000000, 0.0000000100000000, 0.0001445600000000 ] - [ -0.0000001300000000, -0.0000003100000000, 0.0001423800000000 ] - [ 0.0000007400000000, -0.0000001300000000, 0.0001433500000000 ] - [ -0.0000004500000000, -0.0000001300000000, 0.0001433400000000 ] - [ -0.0000003600000000, 0.0000002800000000, -0.0004334900000000 ] - [ 0.0000001000000000, 0.0000002900000000, -0.0004334400000000 ] - [ -0.0000002600000000, 0.0000001000000000, -0.0004334800000000 ] - [ -0.0000002700000000, 0.0000005200000000, -0.0004334300000000 ] - [ 0.0000020900000000, 0.0000001100000000, -0.0002241200000000 ] - [ -0.0000009300000000, 0.0000001200000000, -0.0002241100000000 ] - [ -0.0000003500000000, 0.0000004700000000, -0.0002243700000000 ] - [ -0.0000003200000000, -0.0000002300000000, -0.0002239300000000 ] - [ 0.0000007000000000, 0.0000007400000000, 0.0007248100000000 ] - [ 0.0000007100000000, -0.0000009800000000, 0.0007194800000000 ] - [ -0.0000022000000000, -0.0000001600000000, 0.0007221900000000 ] - [ -0.0000007600000000, -0.0000001200000000, 0.0007222100000000 ] - [ 0.0000000600000000, -0.0000000500000000, -0.0002728200000000 ] - [ 0.0000001400000000, -0.0000000700000000, -0.0002728300000000 ] - [ 0.0000003300000000, -0.0000001900000000, -0.0002728400000000 ] - [ 0.0000002900000000, 0.0000001000000000, -0.0002728200000000 ] - [ 0.0000000200000000, -0.0000001100000000, -0.0003879700000000 ] - [ 0.0000005400000000, -0.0000001100000000, -0.0003880000000000 ] - [ 0.0000002400000000, -0.0000002400000000, -0.0003879300000000 ] - [ 0.0000002300000000, 0.0000000000000000, -0.0003880800000000 ] - [ -0.0273871400000000, 0.0001856300000000, -0.0002612100000000 ] - [ 0.0106554800000000, 0.0000053700000000, -0.0000000600000000 ] - [ 0.0019740900000000, -0.0050209500000000, -0.0001180100000000 ] - [ 0.0019642700000000, 0.0050086500000000, 0.0001259400000000 ] - [ 0.0004670500000000, 0.0002803900000000, -0.0002169600000000 ] - [ 0.0004619200000000, -0.0002734000000000, 0.0010288600000000 ] - [ -0.0000226000000000, 0.0000006400000000, 0.0004135100000000 ] - [ -0.0000150800000000, 0.0000004400000000, 0.0004132700000000 ] - [ 0.0000019700000000, 0.0000001900000000, -0.0003153000000000 ] - [ -0.0000008600000000, 0.0000001800000000, -0.0003153300000000 ] - [ -0.0000002400000000, 0.0000005300000000, -0.0003163400000000 ] - [ -0.0000002400000000, -0.0000001900000000, -0.0003142700000000 ] - [ -0.0000057200000000, -0.0000000800000000, -0.0001667600000000 ] - [ 0.0001264900000000, -0.0000001700000000, -0.0001672900000000 ] - [ -0.0000150300000000, 0.0000053400000000, -0.0001658500000000 ] - [ -0.0000153600000000, -0.0000056000000000, -0.0001667100000000 ] - [ 0.0000000900000000, -0.0000003000000000, 0.0002051600000000 ] - [ 0.0000000700000000, 0.0000000700000000, 0.0002051000000000 ] - [ 0.0000004300000000, -0.0000001200000000, 0.0002051200000000 ] - [ 0.0000004000000000, -0.0000001300000000, 0.0002051900000000 ] - [ 0.0018056200000000, 0.0022293500000000, 0.0039943300000000 ] - [ 0.0018105300000000, -0.0022069400000000, -0.0030125900000000 ] - [ -0.0007424000000000, 0.0000048900000000, 0.0004760000000000 ] - [ -0.0020337800000000, 0.0000057000000000, 0.0004716900000000 ] - [ 0.0000080200000000, 0.0000304300000000, 0.0002847100000000 ] - [ 0.0000078500000000, -0.0000303300000000, 0.0003487700000000 ] - [ 0.0000283500000000, 0.0000002400000000, 0.0003167700000000 ] - [ -0.0000446800000000, 0.0000001800000000, 0.0003167700000000 ] - [ -0.0000004700000000, -0.0000002400000000, -0.0006260700000000 ] - [ -0.0000000400000000, -0.0000002400000000, -0.0006260700000000 ] - [ -0.0000001100000000, -0.0000004600000000, -0.0006260700000000 ] - [ -0.0000001200000000, -0.0000000500000000, -0.0006261300000000 ] - [ 0.0000002300000000, 0.0000001500000000, -0.0002450900000000 ] - [ -0.0000002000000000, 0.0000001700000000, -0.0002450600000000 ] - [ 0.0000002800000000, 0.0000004300000000, -0.0002450800000000 ] - [ 0.0000002500000000, -0.0000001200000000, -0.0002450600000000 ] - [ -0.0000001300000000, -0.0000002800000000, 0.0003512000000000 ] - [ -0.0000001700000000, 0.0000000300000000, 0.0003515700000000 ] - [ 0.0000003000000000, -0.0000001100000000, 0.0003513700000000 ] - [ 0.0000001100000000, -0.0000001500000000, 0.0003513200000000 ] - [ -0.0000003900000000, -0.0000000900000000, 0.0003490100000000 ] - [ -0.0000004200000000, 0.0000003700000000, 0.0003490000000000 ] - [ -0.0000000400000000, 0.0000001400000000, 0.0003489700000000 ] - [ -0.0000000300000000, 0.0000001400000000, 0.0003490000000000 ] - [ 0.0000000400000000, 0.0000003000000000, 0.0002777700000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0002779600000000 ] - [ -0.0000004700000000, 0.0000001300000000, 0.0002779700000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0002778900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001214400000000 ] - [ 0.0000000000000000, 0.0001840000000000, -0.0002897400000000 ] - [ -0.0001593500000000, -0.0000920000000000, -0.0002897400000000 ] - [ 0.0001593500000000, -0.0000920000000000, -0.0002897400000000 ] - [ 0.0000000000000000, 0.0000002500000000, -0.0002206000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002206700000000 ] - [ 0.0000002200000000, -0.0000001300000000, -0.0002206000000000 ] - [ -0.0000002200000000, -0.0000001300000000, -0.0002206000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002493200000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0002488800000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002488800000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002488800000000 ] - [ 0.0000000000000000, 0.0000097200000000, 0.0003329100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003273400000000 ] - [ 0.0000084100000000, -0.0000048600000000, 0.0003329100000000 ] - [ -0.0000084100000000, -0.0000048600000000, 0.0003329100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000961400000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0000965100000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0000965100000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0000965100000000 ] - [ 0.0000000000000000, -0.0000042600000000, -0.0002795600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002757600000000 ] - [ -0.0000036900000000, 0.0000021300000000, -0.0002795600000000 ] - [ 0.0000036900000000, 0.0000021300000000, -0.0002795600000000 ] - [ 0.0000000000000000, -0.0000001700000000, -0.0003198500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003193700000000 ] - [ -0.0000001500000000, 0.0000000800000000, -0.0003198500000000 ] - [ 0.0000001500000000, 0.0000000800000000, -0.0003198500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004781600000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0004795800000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0004795800000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0004795800000000 ] - [ 0.0000000000000000, 0.0093002200000000, 0.0090889400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029688700000000 ] - [ 0.0080542300000000, -0.0046501100000000, 0.0090889400000000 ] - [ -0.0080542300000000, -0.0046501100000000, 0.0090889400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001062200000000 ] - [ 0.0000000000000000, -0.0002883500000000, 0.0000106200000000 ] - [ 0.0002497200000000, 0.0001441800000000, 0.0000106200000000 ] - [ -0.0002497200000000, 0.0001441800000000, 0.0000106200000000 ] - [ 0.0000000000000000, -0.0000006500000000, -0.0001470300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002385700000000 ] - [ -0.0000005600000000, 0.0000003200000000, -0.0001470300000000 ] - [ 0.0000005600000000, 0.0000003200000000, -0.0001470300000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0001236800000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0001236800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001234600000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0001236800000000 ] - [ 0.0000015800000000, 0.0000009100000000, 0.0002056300000000 ] - [ -0.0000015800000000, 0.0000009100000000, 0.0002056300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002038500000000 ] - [ 0.0000000000000000, -0.0000018200000000, 0.0002056300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003729300000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0003713400000000 ] - [ -0.0000001300000000, -0.0000000700000000, -0.0003713400000000 ] - [ 0.0000001300000000, -0.0000000700000000, -0.0003713400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001543200000000 ] - [ 0.0000000000000000, 0.0000011000000000, -0.0001637500000000 ] - [ -0.0000009500000000, -0.0000005500000000, -0.0001637500000000 ] - [ 0.0000009500000000, -0.0000005500000000, -0.0001637500000000 ] - [ -0.0000001600000000, -0.0000001000000000, 0.0007863000000000 ] - [ 0.0000001600000000, -0.0000001000000000, 0.0007863000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007772100000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0007863000000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0002114700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002119700000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0002114700000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0002114700000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0003264500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003261900000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0003264500000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0003264500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0370720800000000 ] - [ 0.0000000000000000, 0.0001372900000000, -0.0017813700000000 ] - [ -0.0001189000000000, -0.0000686400000000, -0.0017813700000000 ] - [ 0.0001189000000000, -0.0000686400000000, -0.0017813700000000 ] - [ -0.0004736100000000, -0.0002734400000000, 0.0010377600000000 ] - [ 0.0004736100000000, -0.0002734400000000, 0.0010377600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003180100000000 ] - [ 0.0000000000000000, 0.0005468800000000, 0.0010377600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002466700000000 ] - [ 0.0000000000000000, 0.0000002700000000, -0.0002556400000000 ] - [ -0.0000002300000000, -0.0000001300000000, -0.0002556400000000 ] - [ 0.0000002300000000, -0.0000001300000000, -0.0002556400000000 ] - [ 0.0000000000000000, 0.0000134600000000, -0.0001909800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001890400000000 ] - [ 0.0000116600000000, -0.0000067300000000, -0.0001909800000000 ] - [ -0.0000116600000000, -0.0000067300000000, -0.0001909800000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0002670400000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0002670400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002667900000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0002670400000000 ] - [ 0.0035064400000000, 0.0020244400000000, 0.0042548200000000 ] - [ -0.0035064400000000, 0.0020244400000000, 0.0042548200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005174700000000 ] - [ 0.0000000000000000, -0.0040488900000000, 0.0042548200000000 ] - [ -0.0000649200000000, -0.0000374800000000, 0.0003920300000000 ] - [ 0.0000649200000000, -0.0000374800000000, 0.0003920300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003337300000000 ] - [ 0.0000000000000000, 0.0000749700000000, 0.0003920300000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0005636200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005637200000000 ] - [ 0.0000000400000000, -0.0000000300000000, -0.0005636200000000 ] - [ -0.0000000400000000, -0.0000000300000000, -0.0005636200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001824800000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0001832700000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0001832700000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0001832700000000 ] - [ -0.0000000400000000, -0.0000000300000000, 0.0004135200000000 ] - [ 0.0000000400000000, -0.0000000300000000, 0.0004135200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004134000000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0004135200000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0004112800000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0004112800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004110200000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0004112800000000 ] - [ -0.0000000800000000, -0.0000000400000000, 0.0003398200000000 ] - [ 0.0000000800000000, -0.0000000400000000, 0.0003398200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003395700000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0003398200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001169300000000 ] - [ 0.0000000000000000, -0.0001827900000000, 0.0000503800000000 ] - [ 0.0001583000000000, 0.0000914000000000, 0.0000503800000000 ] - [ -0.0001583000000000, 0.0000914000000000, 0.0000503800000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0000283400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000284200000000 ] - [ -0.0000002700000000, 0.0000001500000000, 0.0000283400000000 ] - [ 0.0000002700000000, 0.0000001500000000, 0.0000283400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000001200000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0000004000000000 ] - [ 0.0000000400000000, 0.0000000300000000, -0.0000004000000000 ] - [ -0.0000000400000000, 0.0000000300000000, -0.0000004000000000 ] - [ 0.0000000000000000, -0.0000099900000000, 0.0005792000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005849700000000 ] - [ -0.0000086500000000, 0.0000049900000000, 0.0005792000000000 ] - [ 0.0000086500000000, 0.0000049900000000, 0.0005792000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001534400000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0001536600000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0001536600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0001536600000000 ] - [ 0.0000000000000000, 0.0000042500000000, -0.0000297400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000334800000000 ] - [ 0.0000036800000000, -0.0000021300000000, -0.0000297400000000 ] - [ -0.0000036800000000, -0.0000021300000000, -0.0000297400000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0000720900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000725700000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0000720900000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0000720900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002318500000000 ] - [ 0.0000000000000000, -0.0000001600000000, -0.0002302600000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0002302600000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0002302600000000 ] - [ 0.0000000000000000, -0.0090211900000000, -0.0089748900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029408600000000 ] - [ -0.0078125800000000, 0.0045106000000000, -0.0089748900000000 ] - [ 0.0078125800000000, 0.0045106000000000, -0.0089748900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001553100000000 ] - [ 0.0000000000000000, 0.0002958400000000, 0.0000374700000000 ] - [ -0.0002562000000000, -0.0001479200000000, 0.0000374700000000 ] - [ 0.0002562000000000, -0.0001479200000000, 0.0000374700000000 ] - [ 0.0000000000000000, 0.0000005000000000, -0.0000945300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004787100000000 ] - [ 0.0000004300000000, -0.0000002500000000, -0.0000945300000000 ] - [ -0.0000004300000000, -0.0000002500000000, -0.0000945300000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0000038200000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0000038200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000035300000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0000038200000000 ] - [ -0.0000015800000000, -0.0000009100000000, 0.0000783700000000 ] - [ 0.0000015800000000, -0.0000009100000000, 0.0000783700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000801000000000 ] - [ 0.0000000000000000, 0.0000018200000000, 0.0000783700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004929100000000 ] - [ 0.0000000000000000, -0.0000001400000000, -0.0004945300000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0004945300000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0004945300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002922400000000 ] - [ 0.0000000000000000, -0.0000011100000000, -0.0002826300000000 ] - [ 0.0000009700000000, 0.0000005600000000, -0.0002826300000000 ] - [ -0.0000009700000000, 0.0000005600000000, -0.0002826300000000 ] - [ 0.0000001800000000, 0.0000001000000000, 0.0006551500000000 ] - [ -0.0000001800000000, 0.0000001000000000, 0.0006551500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006644200000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0006551500000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0003325900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003321000000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0003325900000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0003325900000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0004472300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004474500000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0004472300000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0004472300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0366448000000000 ] - [ 0.0000000000000000, -0.0001442100000000, 0.0018001100000000 ] - [ 0.0001248900000000, 0.0000721100000000, 0.0018001100000000 ] - [ -0.0001248900000000, 0.0000721100000000, 0.0018001100000000 ] - [ 0.0004889500000000, 0.0002822900000000, -0.0002342500000000 ] - [ -0.0004889500000000, 0.0002822900000000, -0.0002342500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005095100000000 ] - [ 0.0000000000000000, -0.0005645900000000, -0.0002342500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003819000000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0003729400000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0003729400000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0003729400000000 ] - [ 0.0000000000000000, -0.0000138900000000, -0.0001390900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005289900000000 ] - [ -0.0000120300000000, 0.0000069400000000, -0.0001390900000000 ] - [ 0.0000120300000000, 0.0000069400000000, -0.0001390900000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0001400800000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0001400800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001402700000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0001400800000000 ] - [ -0.0034551200000000, -0.0019948100000000, -0.0032375500000000 ] - [ 0.0034551200000000, -0.0019948100000000, -0.0032375500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014698000000000 ] - [ 0.0000000000000000, 0.0039896300000000, -0.0032375500000000 ] - [ 0.0000645300000000, 0.0000372600000000, 0.0002391000000000 ] - [ -0.0000645300000000, 0.0000372600000000, 0.0002391000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002968500000000 ] - [ 0.0000000000000000, -0.0000745200000000, 0.0002391000000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0006861100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006860500000000 ] - [ -0.0000000400000000, 0.0000000300000000, -0.0006861100000000 ] - [ 0.0000000400000000, 0.0000000300000000, -0.0006861100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003050300000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0003042500000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0003042500000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0003042500000000 ] - [ 0.0000000600000000, 0.0000000400000000, 0.0002880400000000 ] - [ -0.0000000600000000, 0.0000000400000000, 0.0002880400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002880900000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0002880400000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002847000000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002847000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002849300000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0002847000000000 ] - [ 0.0000000800000000, 0.0000000400000000, 0.0002125500000000 ] - [ -0.0000000800000000, 0.0000000400000000, 0.0002125500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002128000000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0002125500000000 ]- atom: 77 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000007400000000, 0.0000006300000000, -0.0001209900000000 ] - [ 0.0000008800000000, -0.0000005400000000, -0.0001192400000000 ] - [ -0.0000009300000000, -0.0000000900000000, -0.0001201200000000 ] - [ -0.0000001700000000, -0.0000000400000000, -0.0001201400000000 ] - [ -0.0000001600000000, 0.0000002700000000, -0.0000979800000000 ] - [ -0.0000001300000000, -0.0000003100000000, -0.0000955200000000 ] - [ 0.0000003800000000, 0.0000000500000000, -0.0000967400000000 ] - [ -0.0000004600000000, 0.0000000100000000, -0.0000967300000000 ] - [ 0.0000000300000000, -0.0000002300000000, -0.0001258400000000 ] - [ -0.0000001000000000, 0.0000000800000000, -0.0001257700000000 ] - [ 0.0000006500000000, -0.0000000400000000, -0.0001258300000000 ] - [ 0.0000002400000000, -0.0000001000000000, -0.0001258500000000 ] - [ -0.0000039700000000, -0.0000984300000000, 0.0003844400000000 ] - [ -0.0000040200000000, 0.0000980600000000, 0.0005249600000000 ] - [ -0.0001741400000000, -0.0000000300000000, 0.0004546900000000 ] - [ 0.0002039600000000, -0.0000000300000000, 0.0004546100000000 ] - [ -0.0000002000000000, -0.0000001800000000, 0.0000275200000000 ] - [ -0.0000002100000000, 0.0000002500000000, 0.0000277000000000 ] - [ 0.0000004000000000, -0.0000000200000000, 0.0000276100000000 ] - [ 0.0000001300000000, 0.0000000000000000, 0.0000276200000000 ] - [ -0.0000000500000000, 0.0000000700000000, -0.0001551300000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0001555000000000 ] - [ 0.0000001400000000, -0.0000001000000000, -0.0001552900000000 ] - [ 0.0000004800000000, -0.0000000600000000, -0.0001552700000000 ] - [ 0.0000000600000000, -0.0000000200000000, -0.0001965500000000 ] - [ 0.0000000300000000, -0.0000001200000000, -0.0001964500000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0001964500000000 ] - [ 0.0000002400000000, -0.0000000400000000, -0.0001964900000000 ] - [ 0.0000001600000000, 0.0000004000000000, -0.0003557800000000 ] - [ 0.0000001900000000, -0.0000004300000000, -0.0003554100000000 ] - [ -0.0000005700000000, 0.0000000200000000, -0.0003555900000000 ] - [ -0.0000004800000000, 0.0000000200000000, -0.0003555900000000 ] - [ 0.0000035700000000, -0.0000312000000000, -0.0000019000000000 ] - [ 0.0000053100000000, 0.0000299800000000, 0.0000241100000000 ] - [ -0.0000485100000000, -0.0000000500000000, 0.0000102200000000 ] - [ -0.0001466500000000, 0.0000027400000000, 0.0000110100000000 ] - [ 0.0056061300000000, 0.0030899400000000, 0.0059368500000000 ] - [ 0.0058680900000000, -0.0032879500000000, -0.0061606700000000 ] - [ -0.0009370900000000, -0.0000064700000000, 0.0000304000000000 ] - [ 0.0002148000000000, -0.0000149700000000, 0.0000343300000000 ] - [ 0.0000008100000000, -0.0000009100000000, -0.0001213000000000 ] - [ 0.0000008100000000, 0.0000006700000000, -0.0001209100000000 ] - [ -0.0000005600000000, -0.0000001200000000, -0.0001211800000000 ] - [ -0.0000020100000000, -0.0000000900000000, -0.0001211400000000 ] - [ 0.0000001900000000, 0.0000001200000000, 0.0000615900000000 ] - [ -0.0000001100000000, 0.0000001500000000, 0.0000615600000000 ] - [ 0.0000004700000000, 0.0000004700000000, 0.0000616600000000 ] - [ 0.0000005000000000, -0.0000002100000000, 0.0000615500000000 ] - [ 0.0000000600000000, -0.0000001300000000, 0.0001436700000000 ] - [ 0.0000004900000000, -0.0000001300000000, 0.0001435000000000 ] - [ 0.0000001400000000, -0.0000003200000000, 0.0001435400000000 ] - [ 0.0000001500000000, 0.0000000600000000, 0.0001434900000000 ] - [ -0.0000003800000000, 0.0000008800000000, -0.0004323900000000 ] - [ -0.0000003600000000, -0.0000003000000000, -0.0004341300000000 ] - [ 0.0000011200000000, 0.0000003000000000, -0.0004332700000000 ] - [ -0.0000014000000000, 0.0000003200000000, -0.0004332500000000 ] - [ 0.0000079200000000, 0.0000304100000000, -0.0002886600000000 ] - [ 0.0000080300000000, -0.0000300800000000, -0.0001592100000000 ] - [ 0.0000282900000000, 0.0000000600000000, -0.0002239500000000 ] - [ -0.0000444200000000, 0.0000001400000000, -0.0002238500000000 ] - [ 0.0000287700000000, -0.0000000200000000, 0.0007223300000000 ] - [ -0.0000060500000000, 0.0000000600000000, 0.0007226700000000 ] - [ -0.0000464900000000, -0.0000233400000000, 0.0008906300000000 ] - [ -0.0000462500000000, 0.0000232300000000, 0.0005542300000000 ] - [ 0.0000003000000000, 0.0000001300000000, -0.0002726100000000 ] - [ 0.0000003200000000, -0.0000002600000000, -0.0002726000000000 ] - [ 0.0000006400000000, -0.0000000400000000, -0.0002726200000000 ] - [ 0.0000006300000000, -0.0000000400000000, -0.0002726200000000 ] - [ 0.0000007000000000, -0.0000002500000000, -0.0003878600000000 ] - [ 0.0000007200000000, 0.0000000300000000, -0.0003876900000000 ] - [ 0.0000004800000000, -0.0000001200000000, -0.0003878100000000 ] - [ 0.0000001700000000, -0.0000001100000000, -0.0003877600000000 ] - [ 0.0004615200000000, 0.0002740400000000, -0.0004718000000000 ] - [ 0.0004676000000000, -0.0002798100000000, 0.0004907700000000 ] - [ -0.0000225800000000, 0.0000000700000000, 0.0000032200000000 ] - [ -0.0000150600000000, -0.0000035500000000, -0.0000003000000000 ] - [ -0.0269115700000000, 0.0002005500000000, 0.0006814200000000 ] - [ 0.0107438900000000, 0.0000052000000000, 0.0004163100000000 ] - [ 0.0019946100000000, -0.0050597300000000, 0.0005709100000000 ] - [ 0.0019848700000000, 0.0050481900000000, 0.0002530100000000 ] - [ -0.0000005100000000, 0.0000000300000000, -0.0003151900000000 ] - [ -0.0000005200000000, 0.0000003300000000, -0.0003150000000000 ] - [ -0.0000001100000000, 0.0000001700000000, -0.0003150700000000 ] - [ -0.0000002700000000, 0.0000001700000000, -0.0003151000000000 ] - [ 0.0018096700000000, -0.0022067700000000, 0.0033002300000000 ] - [ 0.0018063800000000, 0.0022287300000000, -0.0036602900000000 ] - [ -0.0020331600000000, 0.0000066100000000, -0.0001598200000000 ] - [ -0.0007421000000000, 0.0000046400000000, -0.0001647800000000 ] - [ -0.0000004600000000, -0.0000001200000000, 0.0002053500000000 ] - [ 0.0000006600000000, -0.0000001200000000, 0.0002052900000000 ] - [ 0.0000009100000000, 0.0000000300000000, 0.0002053200000000 ] - [ 0.0000009300000000, -0.0000002800000000, 0.0002053600000000 ] - [ 0.0000286600000000, 0.0000001900000000, 0.0004774500000000 ] - [ -0.0000062400000000, 0.0000005100000000, 0.0004781800000000 ] - [ -0.0000457000000000, -0.0000237200000000, 0.0005084700000000 ] - [ -0.0000467800000000, 0.0000224600000000, 0.0004468200000000 ] - [ 0.0000017300000000, 0.0000001000000000, 0.0003168900000000 ] - [ -0.0000008000000000, 0.0000001300000000, 0.0003169600000000 ] - [ -0.0000003700000000, 0.0000004400000000, 0.0003167000000000 ] - [ -0.0000003000000000, -0.0000001100000000, 0.0003171900000000 ] - [ 0.0000006100000000, -0.0000004900000000, -0.0006257800000000 ] - [ 0.0000006700000000, 0.0000000100000000, -0.0006259400000000 ] - [ 0.0000002100000000, -0.0000002700000000, -0.0006258900000000 ] - [ -0.0000000800000000, -0.0000002300000000, -0.0006259300000000 ] - [ -0.0000003400000000, -0.0000000500000000, -0.0002448900000000 ] - [ -0.0000003400000000, 0.0000003600000000, -0.0002448200000000 ] - [ 0.0000001000000000, 0.0000001600000000, -0.0002448500000000 ] - [ -0.0000000100000000, 0.0000001600000000, -0.0002448600000000 ] - [ 0.0000024800000000, -0.0000001100000000, 0.0003515600000000 ] - [ -0.0000008000000000, -0.0000001200000000, 0.0003517000000000 ] - [ 0.0000000900000000, 0.0000004000000000, 0.0003513200000000 ] - [ 0.0000000800000000, -0.0000006600000000, 0.0003518500000000 ] - [ 0.0000002800000000, 0.0000001200000000, 0.0003492500000000 ] - [ -0.0000001900000000, 0.0000001400000000, 0.0003492100000000 ] - [ 0.0000002900000000, 0.0000004200000000, 0.0003491600000000 ] - [ 0.0000003100000000, -0.0000001400000000, 0.0003492400000000 ] - [ -0.0000002900000000, 0.0000001400000000, 0.0002780200000000 ] - [ 0.0000000400000000, 0.0000001400000000, 0.0002780700000000 ] - [ -0.0000003000000000, -0.0000000800000000, 0.0002780300000000 ] - [ -0.0000003100000000, 0.0000003200000000, 0.0002781800000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000048400000000, 0.0000027900000000, -0.0002462500000000 ] - [ -0.0000048400000000, 0.0000027900000000, -0.0002462500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002464000000000 ] - [ 0.0000000000000000, -0.0000055900000000, -0.0002462500000000 ] - [ -0.0000022400000000, 0.0000012900000000, -0.0002246900000000 ] - [ 0.0000022400000000, 0.0000012900000000, -0.0002246900000000 ] - [ 0.0000000000000000, -0.0000025800000000, -0.0002246900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002219400000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002521800000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002521800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002516900000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0002521800000000 ] - [ -0.0000023500000000, 0.0000013600000000, 0.0003384000000000 ] - [ 0.0000023500000000, 0.0000013600000000, 0.0003384000000000 ] - [ 0.0000000000000000, -0.0000027100000000, 0.0003384000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002884600000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0000995700000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0000995700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000990000000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0000995700000000 ] - [ 0.0000002500000000, -0.0000001500000000, -0.0002815500000000 ] - [ -0.0000002500000000, -0.0000001500000000, -0.0002815500000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0002815500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002816700000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0003231200000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0003231200000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0003231200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003228400000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0004823200000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0004823200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004826700000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0004823200000000 ] - [ 0.0000368300000000, -0.0000212600000000, 0.0000325600000000 ] - [ -0.0000368300000000, -0.0000212600000000, 0.0000325600000000 ] - [ 0.0000000000000000, 0.0000425300000000, 0.0000325600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003132800000000 ] - [ 0.0077825600000000, 0.0044932600000000, 0.0089905700000000 ] - [ -0.0077825600000000, 0.0044932600000000, 0.0089905700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029698800000000 ] - [ 0.0000000000000000, -0.0089865300000000, 0.0089905700000000 ] - [ 0.0000027600000000, -0.0000015900000000, -0.0000563800000000 ] - [ -0.0000027600000000, -0.0000015900000000, -0.0000563800000000 ] - [ 0.0000000000000000, 0.0000031800000000, -0.0000563800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000655900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001262600000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0001255800000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0001255800000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0001255800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002066500000000 ] - [ 0.0000000000000000, 0.0000001100000000, 0.0002081300000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0002081300000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0002081300000000 ] - [ 0.0000012500000000, 0.0000007200000000, -0.0003709200000000 ] - [ -0.0000012500000000, 0.0000007200000000, -0.0003709200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003717600000000 ] - [ 0.0000000000000000, -0.0000014400000000, -0.0003709200000000 ] - [ -0.0000319000000000, -0.0000184200000000, -0.0001473800000000 ] - [ 0.0000319000000000, -0.0000184200000000, -0.0001473800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002051200000000 ] - [ 0.0000000000000000, 0.0000368400000000, -0.0001473800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006961100000000 ] - [ 0.0000000000000000, 0.0000359100000000, 0.0008337200000000 ] - [ -0.0000311000000000, -0.0000179500000000, 0.0008337200000000 ] - [ 0.0000311000000000, -0.0000179500000000, 0.0008337200000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0002100000000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0002100000000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0002100000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002102400000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0003247500000000 ] - [ 0.0000001100000000, 0.0000000600000000, -0.0003247500000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0003247500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003252100000000 ] - [ -0.0006328200000000, -0.0003653600000000, 0.0006496500000000 ] - [ 0.0006328200000000, -0.0003653600000000, 0.0006496500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000950200000000 ] - [ 0.0000000000000000, 0.0007307200000000, 0.0006496500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0363359600000000 ] - [ 0.0000000000000000, -0.0001873600000000, -0.0013134700000000 ] - [ 0.0001622600000000, 0.0000936800000000, -0.0013134700000000 ] - [ -0.0001622600000000, 0.0000936800000000, -0.0013134700000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0002528000000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0002528000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002527600000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0002528000000000 ] - [ 0.0034777400000000, -0.0020078700000000, 0.0035471700000000 ] - [ -0.0034777400000000, -0.0020078700000000, 0.0035471700000000 ] - [ 0.0000000000000000, 0.0040157500000000, 0.0035471700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011608700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002685800000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0002692900000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0002692900000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0002692900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004501800000000 ] - [ 0.0000000000000000, 0.0001964800000000, 0.0005903500000000 ] - [ -0.0001701500000000, -0.0000982400000000, 0.0005903500000000 ] - [ 0.0001701500000000, -0.0000982400000000, 0.0005903500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003865900000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0003796000000000 ] - [ -0.0000002000000000, -0.0000001200000000, 0.0003796000000000 ] - [ 0.0000002000000000, -0.0000001200000000, 0.0003796000000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0005619800000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0005619800000000 ] - [ 0.0000000000000000, 0.0000001600000000, -0.0005619800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005622700000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0001818900000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0001818900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001820300000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0001818900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004211100000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0004146500000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0004146500000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0004146500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004140400000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0004132500000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0004132500000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0004132500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003406200000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0003422700000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0003422700000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0003422700000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000046900000000, -0.0000027100000000, 0.0000052000000000 ] - [ 0.0000046900000000, -0.0000027100000000, 0.0000052000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000053000000000 ] - [ 0.0000000000000000, 0.0000054200000000, 0.0000052000000000 ] - [ 0.0000023100000000, -0.0000013300000000, 0.0000301100000000 ] - [ -0.0000023100000000, -0.0000013300000000, 0.0000301100000000 ] - [ 0.0000000000000000, 0.0000026600000000, 0.0000301100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000271900000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0000001100000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0000001100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000005600000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0000001100000000 ] - [ 0.0000022800000000, -0.0000013200000000, 0.0005701900000000 ] - [ -0.0000022800000000, -0.0000013200000000, 0.0005701900000000 ] - [ 0.0000000000000000, 0.0000026300000000, 0.0005701900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006206800000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0001541100000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0001541100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001535700000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0001541100000000 ] - [ -0.0000002400000000, 0.0000001400000000, -0.0000296300000000 ] - [ 0.0000002400000000, 0.0000001400000000, -0.0000296300000000 ] - [ 0.0000000000000000, -0.0000002700000000, -0.0000296300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000294800000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0000705700000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0000705700000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0000705700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000709300000000 ] - [ 0.0000001500000000, 0.0000000900000000, -0.0002297200000000 ] - [ -0.0000001500000000, 0.0000000900000000, -0.0002297200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002293300000000 ] - [ 0.0000000000000000, -0.0000001700000000, -0.0002297200000000 ] - [ -0.0000352200000000, 0.0000203300000000, -0.0000082500000000 ] - [ 0.0000352200000000, 0.0000203300000000, -0.0000082500000000 ] - [ 0.0000000000000000, -0.0000406600000000, -0.0000082500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003286600000000 ] - [ -0.0080235500000000, -0.0046324000000000, -0.0090331400000000 ] - [ 0.0080235500000000, -0.0046324000000000, -0.0090331400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029266100000000 ] - [ 0.0000000000000000, 0.0092648000000000, -0.0090331400000000 ] - [ -0.0000026800000000, 0.0000015500000000, -0.0001860100000000 ] - [ 0.0000026800000000, 0.0000015500000000, -0.0001860100000000 ] - [ 0.0000000000000000, -0.0000030900000000, -0.0001860100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001771400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000024600000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0000017800000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0000017800000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0000017800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000813000000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0000795000000000 ] - [ 0.0000000800000000, 0.0000000400000000, 0.0000795000000000 ] - [ -0.0000000800000000, 0.0000000400000000, 0.0000795000000000 ] - [ -0.0000012600000000, -0.0000007300000000, -0.0004957200000000 ] - [ 0.0000012600000000, -0.0000007300000000, -0.0004957200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004949900000000 ] - [ 0.0000000000000000, 0.0000014500000000, -0.0004957200000000 ] - [ 0.0000321400000000, 0.0000185600000000, -0.0002999700000000 ] - [ -0.0000321400000000, 0.0000185600000000, -0.0002999700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002420100000000 ] - [ 0.0000000000000000, -0.0000371200000000, -0.0002999700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007499700000000 ] - [ 0.0000000000000000, -0.0000358500000000, 0.0006112300000000 ] - [ 0.0000310500000000, 0.0000179300000000, 0.0006112300000000 ] - [ -0.0000310500000000, 0.0000179300000000, 0.0006112300000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0003353300000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0003353300000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0003353300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003351100000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0004505500000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0004505500000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0004505500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004502200000000 ] - [ 0.0006128900000000, 0.0003538500000000, -0.0006213000000000 ] - [ -0.0006128900000000, 0.0003538500000000, -0.0006213000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000974200000000 ] - [ 0.0000000000000000, -0.0007077000000000, -0.0006213000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0375967000000000 ] - [ 0.0000000000000000, 0.0001796100000000, 0.0021308900000000 ] - [ -0.0001555500000000, -0.0000898100000000, 0.0021308900000000 ] - [ 0.0001555500000000, -0.0000898100000000, 0.0021308900000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0003775400000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0003775400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003773500000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0003775400000000 ] - [ -0.0035293500000000, 0.0020376700000000, -0.0039437000000000 ] - [ 0.0035293500000000, 0.0020376700000000, -0.0039437000000000 ] - [ 0.0000000000000000, -0.0040753400000000, -0.0039437000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008277800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001425300000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0001416600000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0001416600000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0001416600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005036100000000 ] - [ 0.0000000000000000, -0.0001913400000000, 0.0003671700000000 ] - [ 0.0001657100000000, 0.0000956700000000, 0.0003671700000000 ] - [ -0.0001657100000000, 0.0000956700000000, 0.0003671700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002481900000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0002551200000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0002551200000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0002551200000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0006891400000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0006891400000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0006891400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006889700000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0003074800000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0003074800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003072700000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0003074800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002832500000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0002897300000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0002897300000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0002897300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002851500000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0002859400000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002859400000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002859400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002158000000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0002142100000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0002142100000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0002142100000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000289800000000, -0.0000000200000000, -0.0001204600000000 ] - [ -0.0000825000000000, 0.0000007100000000, -0.0001206600000000 ] - [ 0.0000176900000000, 0.0000573200000000, -0.0001306600000000 ] - [ 0.0000192000000000, -0.0000592600000000, -0.0001092200000000 ] - [ 0.0000001400000000, -0.0000000200000000, -0.0000963100000000 ] - [ 0.0000002700000000, 0.0000000000000000, -0.0000963200000000 ] - [ 0.0000000100000000, 0.0000001300000000, -0.0000964400000000 ] - [ 0.0000000500000000, -0.0000000800000000, -0.0000961600000000 ] - [ -0.0000006000000000, -0.0000001000000000, -0.0001253500000000 ] - [ 0.0000001900000000, -0.0000000600000000, -0.0001254000000000 ] - [ -0.0000003100000000, -0.0000003400000000, -0.0001253800000000 ] - [ -0.0000002400000000, 0.0000002200000000, -0.0001254300000000 ] - [ -0.0000004400000000, -0.0000001000000000, 0.0004551200000000 ] - [ -0.0000005700000000, -0.0000001200000000, 0.0004551300000000 ] - [ 0.0000002900000000, -0.0000004800000000, 0.0004549500000000 ] - [ 0.0000002100000000, 0.0000003300000000, 0.0004552600000000 ] - [ -0.0000001000000000, 0.0000000400000000, 0.0000280500000000 ] - [ -0.0000004000000000, 0.0000000300000000, 0.0000280500000000 ] - [ -0.0000008000000000, -0.0000002700000000, 0.0000280100000000 ] - [ -0.0000008900000000, 0.0000002400000000, 0.0000280900000000 ] - [ 0.0002302100000000, -0.0000131900000000, -0.0001633400000000 ] - [ -0.0009376200000000, -0.0000061900000000, -0.0001602100000000 ] - [ 0.0059783200000000, -0.0033435200000000, 0.0061484500000000 ] - [ 0.0057177700000000, 0.0031446400000000, -0.0061827300000000 ] - [ 0.0000010200000000, -0.0000000500000000, -0.0001960300000000 ] - [ -0.0000012700000000, -0.0000000700000000, -0.0001960600000000 ] - [ -0.0000002200000000, 0.0000006500000000, -0.0001963600000000 ] - [ -0.0000001800000000, -0.0000007500000000, -0.0001956700000000 ] - [ 0.0000077800000000, 0.0000001600000000, -0.0003552500000000 ] - [ 0.0000058200000000, -0.0000001200000000, -0.0003549600000000 ] - [ -0.0000211000000000, -0.0000157400000000, -0.0004045800000000 ] - [ -0.0000214400000000, 0.0000155500000000, -0.0003058800000000 ] - [ -0.0000014200000000, -0.0000000900000000, 0.0000111100000000 ] - [ 0.0000007000000000, -0.0000000900000000, 0.0000110800000000 ] - [ 0.0000008400000000, -0.0000013500000000, 0.0000101700000000 ] - [ 0.0000008400000000, 0.0000012500000000, 0.0000119700000000 ] - [ -0.0000000400000000, 0.0000000400000000, 0.0000254700000000 ] - [ 0.0000001000000000, 0.0000000100000000, 0.0000255000000000 ] - [ -0.0000001600000000, -0.0000002000000000, 0.0000254600000000 ] - [ -0.0000002300000000, 0.0000001800000000, 0.0000255000000000 ] - [ -0.0000057100000000, -0.0000000800000000, -0.0001216500000000 ] - [ 0.0001269300000000, -0.0000001700000000, -0.0001221500000000 ] - [ -0.0000150700000000, 0.0000053500000000, -0.0001207400000000 ] - [ -0.0000153700000000, -0.0000056400000000, -0.0001216500000000 ] - [ 0.0000080700000000, 0.0000304700000000, 0.0000294200000000 ] - [ 0.0000079100000000, -0.0000303400000000, 0.0000934800000000 ] - [ 0.0000284200000000, 0.0000002100000000, 0.0000615300000000 ] - [ -0.0000446900000000, 0.0000001600000000, 0.0000614200000000 ] - [ 0.0018054300000000, 0.0022290900000000, 0.0036600300000000 ] - [ 0.0018103700000000, -0.0022066400000000, -0.0033463800000000 ] - [ -0.0007423400000000, 0.0000048800000000, 0.0001419000000000 ] - [ -0.0020334800000000, 0.0000056800000000, 0.0001375900000000 ] - [ -0.0000008700000000, 0.0000002800000000, -0.0004335300000000 ] - [ 0.0000003000000000, 0.0000002900000000, -0.0004334700000000 ] - [ 0.0000005300000000, 0.0000004300000000, -0.0004335100000000 ] - [ 0.0000005300000000, 0.0000001800000000, -0.0004335000000000 ] - [ 0.0000001300000000, 0.0000001100000000, -0.0002241100000000 ] - [ -0.0000001700000000, 0.0000001200000000, -0.0002241000000000 ] - [ 0.0000004100000000, 0.0000004800000000, -0.0002241600000000 ] - [ 0.0000004300000000, -0.0000002300000000, -0.0002241700000000 ] - [ 0.0000005300000000, 0.0000000500000000, 0.0007221300000000 ] - [ 0.0000005300000000, -0.0000002800000000, 0.0007222400000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0007221900000000 ] - [ 0.0000002500000000, -0.0000001300000000, 0.0007222000000000 ] - [ 0.0000000700000000, -0.0000000500000000, -0.0002728300000000 ] - [ 0.0000005700000000, -0.0000000700000000, -0.0002728700000000 ] - [ 0.0000002700000000, -0.0000001500000000, -0.0002727600000000 ] - [ 0.0000002400000000, 0.0000000600000000, -0.0002729500000000 ] - [ -0.0000057300000000, -0.0000000400000000, -0.0003877300000000 ] - [ 0.0001267600000000, 0.0000000900000000, -0.0003884700000000 ] - [ -0.0000152200000000, 0.0000054800000000, -0.0004000400000000 ] - [ -0.0000152800000000, -0.0000055300000000, -0.0003761400000000 ] - [ 0.0000021900000000, 0.0000001700000000, 0.0000033000000000 ] - [ -0.0000008700000000, 0.0000001700000000, 0.0000031900000000 ] - [ -0.0000002600000000, 0.0000005200000000, 0.0000030800000000 ] - [ -0.0000002700000000, -0.0000001800000000, 0.0000035300000000 ] - [ -0.0000006100000000, -0.0000000300000000, 0.0004126300000000 ] - [ -0.0000006100000000, 0.0000003000000000, 0.0004128500000000 ] - [ -0.0000001600000000, 0.0000001500000000, 0.0004127600000000 ] - [ -0.0000003300000000, 0.0000001500000000, 0.0004127300000000 ] - [ -0.0273943000000000, 0.0001854700000000, -0.0005799100000000 ] - [ 0.0106550800000000, 0.0000053700000000, -0.0003186500000000 ] - [ 0.0019741000000000, -0.0050207000000000, -0.0004365100000000 ] - [ 0.0019643000000000, 0.0050084000000000, -0.0001929300000000 ] - [ 0.0000000500000000, -0.0000001100000000, -0.0001665500000000 ] - [ 0.0000005300000000, -0.0000001000000000, -0.0001666100000000 ] - [ 0.0000003000000000, -0.0000002200000000, -0.0001665300000000 ] - [ 0.0000003000000000, 0.0000000600000000, -0.0001665600000000 ] - [ 0.0000001300000000, 0.0000000200000000, 0.0002062800000000 ] - [ -0.0000001100000000, -0.0000003000000000, 0.0002041900000000 ] - [ 0.0000007700000000, -0.0000001200000000, 0.0002051700000000 ] - [ -0.0000004200000000, -0.0000001200000000, 0.0002052300000000 ] - [ 0.0000007000000000, 0.0000007100000000, 0.0004802100000000 ] - [ 0.0000007300000000, -0.0000010000000000, 0.0004748200000000 ] - [ -0.0000021900000000, -0.0000001200000000, 0.0004775700000000 ] - [ -0.0000007500000000, -0.0000001000000000, 0.0004775500000000 ] - [ 0.0004690400000000, 0.0002816600000000, -0.0003159500000000 ] - [ 0.0004637900000000, -0.0002746200000000, 0.0009357200000000 ] - [ -0.0000226400000000, 0.0000006400000000, 0.0003175600000000 ] - [ -0.0000152900000000, 0.0000004600000000, 0.0003173800000000 ] - [ -0.0000003300000000, -0.0000002300000000, -0.0006261200000000 ] - [ 0.0000002000000000, -0.0000002400000000, -0.0006260900000000 ] - [ -0.0000000400000000, -0.0000004100000000, -0.0006262100000000 ] - [ -0.0000000500000000, -0.0000000900000000, -0.0006260700000000 ] - [ 0.0000019900000000, 0.0000001600000000, -0.0002451400000000 ] - [ -0.0000008600000000, 0.0000001600000000, -0.0002451000000000 ] - [ -0.0000002200000000, 0.0000005200000000, -0.0002461700000000 ] - [ -0.0000002500000000, -0.0000002100000000, -0.0002440400000000 ] - [ 0.0000001000000000, -0.0000003300000000, 0.0003513700000000 ] - [ 0.0000000500000000, 0.0000001000000000, 0.0003515500000000 ] - [ 0.0000004500000000, -0.0000001100000000, 0.0003514300000000 ] - [ 0.0000004500000000, -0.0000001400000000, 0.0003513800000000 ] - [ 0.0000001400000000, 0.0000003500000000, 0.0003492100000000 ] - [ 0.0000001100000000, -0.0000000800000000, 0.0003489200000000 ] - [ -0.0000006000000000, 0.0000001500000000, 0.0003490400000000 ] - [ -0.0000002700000000, 0.0000001400000000, 0.0003490600000000 ] - [ -0.0000003700000000, -0.0000000300000000, 0.0002778800000000 ] - [ -0.0000003700000000, 0.0000003200000000, 0.0002779100000000 ] - [ 0.0000000100000000, 0.0000001300000000, 0.0002780000000000 ] - [ -0.0000000300000000, 0.0000001200000000, 0.0002779300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0002523900000000 ] - [ 0.0000000000000000, -0.0002888300000000, -0.0001345300000000 ] - [ 0.0002501400000000, 0.0001444200000000, -0.0001345300000000 ] - [ -0.0002501400000000, 0.0001444200000000, -0.0001345300000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0002207800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002205100000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0002207800000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0002207800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002495000000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0002492600000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0002492600000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0002492600000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0003312800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003308700000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0003312800000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0003312800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000952700000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0000968000000000 ] - [ -0.0000001100000000, -0.0000000700000000, -0.0000968000000000 ] - [ 0.0000001100000000, -0.0000000700000000, -0.0000968000000000 ] - [ 0.0000000000000000, 0.0093009700000000, 0.0089228900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028025500000000 ] - [ 0.0080548800000000, -0.0046504900000000, 0.0089228900000000 ] - [ -0.0080548800000000, -0.0046504900000000, 0.0089228900000000 ] - [ 0.0000000000000000, -0.0000043500000000, -0.0003208100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003170600000000 ] - [ -0.0000037700000000, 0.0000021700000000, -0.0003208100000000 ] - [ 0.0000037700000000, 0.0000021700000000, -0.0003208100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003575100000000 ] - [ 0.0000000000000000, 0.0001842300000000, -0.0005253300000000 ] - [ -0.0001595500000000, -0.0000921200000000, -0.0005253300000000 ] - [ 0.0001595500000000, -0.0000921200000000, -0.0005253300000000 ] - [ 0.0000000000000000, 0.0000097300000000, -0.0001112400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001168700000000 ] - [ 0.0000084300000000, -0.0000048700000000, -0.0001112400000000 ] - [ -0.0000084300000000, -0.0000048700000000, -0.0001112400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000987200000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0000984200000000 ] - [ 0.0000002000000000, 0.0000001100000000, -0.0000984200000000 ] - [ -0.0000002000000000, 0.0000001100000000, -0.0000984200000000 ] - [ 0.0000000000000000, 0.0000135500000000, -0.0001454500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002354200000000 ] - [ 0.0000117300000000, -0.0000067700000000, -0.0001454500000000 ] - [ -0.0000117300000000, -0.0000067700000000, -0.0001454500000000 ] - [ -0.0000649800000000, -0.0000375200000000, 0.0001363200000000 ] - [ 0.0000649800000000, -0.0000375200000000, 0.0001363200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000781300000000 ] - [ 0.0000000000000000, 0.0000750300000000, 0.0001363200000000 ] - [ 0.0035059900000000, 0.0020241800000000, 0.0039199700000000 ] - [ -0.0035059900000000, 0.0020241800000000, 0.0039199700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008518400000000 ] - [ 0.0000000000000000, -0.0040483700000000, 0.0039199700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003724000000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0003716200000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0003716200000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0003716200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001606100000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0001613800000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0001613800000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0001613800000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0007840100000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0007840100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007836600000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0007840100000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002114100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002112100000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002114100000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002114100000000 ] - [ 0.0000000000000000, -0.0000006100000000, -0.0004133800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000270900000000 ] - [ -0.0000005300000000, 0.0000003100000000, -0.0004133800000000 ] - [ 0.0000005300000000, 0.0000003100000000, -0.0004133800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000724000000000 ] - [ 0.0000000000000000, 0.0000011200000000, 0.0000629900000000 ] - [ -0.0000009700000000, -0.0000005600000000, 0.0000629900000000 ] - [ 0.0000009700000000, -0.0000005600000000, 0.0000629900000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0004744200000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0004744200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004743500000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0004744200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0373935200000000 ] - [ 0.0000000000000000, 0.0001370700000000, -0.0020991400000000 ] - [ -0.0001187000000000, -0.0000685300000000, -0.0020991400000000 ] - [ 0.0001187000000000, -0.0000685300000000, -0.0020991400000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0001051100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001049400000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0001051100000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0001051100000000 ] - [ 0.0000015900000000, 0.0000009200000000, 0.0002670300000000 ] - [ -0.0000015900000000, 0.0000009200000000, 0.0002670300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002652300000000 ] - [ 0.0000000000000000, -0.0000018300000000, 0.0002670300000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0005415900000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0005415900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005325000000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0005415900000000 ] - [ -0.0004758300000000, -0.0002747200000000, 0.0009442300000000 ] - [ 0.0004758300000000, -0.0002747200000000, 0.0009442300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002213900000000 ] - [ 0.0000000000000000, 0.0005494400000000, 0.0009442300000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0005632300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005635300000000 ] - [ -0.0000000400000000, 0.0000000300000000, -0.0005632300000000 ] - [ 0.0000000400000000, 0.0000000300000000, -0.0005632300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001758700000000 ] - [ 0.0000000000000000, 0.0000002600000000, -0.0001848800000000 ] - [ -0.0000002300000000, -0.0000001300000000, -0.0001848800000000 ] - [ 0.0000002300000000, -0.0000001300000000, -0.0001848800000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0004136800000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0004136800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004133400000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0004136800000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0004112800000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0004112800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004109600000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0004112800000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0003393800000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0003393800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003392000000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003393800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000110700000000 ] - [ 0.0000000000000000, 0.0002963900000000, -0.0001077400000000 ] - [ -0.0002566800000000, -0.0001482000000000, -0.0001077400000000 ] - [ 0.0002566800000000, -0.0001482000000000, -0.0001077400000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0000285600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000283100000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0000285600000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0000285600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000002200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000001600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000001600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000001600000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0005808000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005812700000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0005808000000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0005808000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001524000000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0001540300000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0001540300000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0001540300000000 ] - [ 0.0000000000000000, -0.0090218800000000, -0.0091409700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031067400000000 ] - [ -0.0078131800000000, 0.0045109400000000, -0.0091409700000000 ] - [ 0.0078131800000000, 0.0045109400000000, -0.0091409700000000 ] - [ 0.0000000000000000, 0.0000042700000000, -0.0000711700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000749100000000 ] - [ 0.0000037000000000, -0.0000021400000000, -0.0000711700000000 ] - [ -0.0000037000000000, -0.0000021400000000, -0.0000711700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003518200000000 ] - [ 0.0000000000000000, -0.0001830200000000, -0.0001846800000000 ] - [ 0.0001585000000000, 0.0000915100000000, -0.0001846800000000 ] - [ -0.0001585000000000, 0.0000915100000000, -0.0001846800000000 ] - [ 0.0000000000000000, -0.0000100100000000, 0.0001339800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001398100000000 ] - [ -0.0000086700000000, 0.0000050000000000, 0.0001339800000000 ] - [ 0.0000086700000000, 0.0000050000000000, 0.0001339800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001495600000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0001494200000000 ] - [ -0.0000001800000000, -0.0000001000000000, 0.0001494200000000 ] - [ 0.0000001800000000, -0.0000001000000000, 0.0001494200000000 ] - [ 0.0000000000000000, -0.0000139700000000, -0.0000932300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004840300000000 ] - [ -0.0000121000000000, 0.0000069800000000, -0.0000932300000000 ] - [ 0.0000121000000000, 0.0000069800000000, -0.0000932300000000 ] - [ 0.0000645900000000, 0.0000372900000000, -0.0000166100000000 ] - [ -0.0000645900000000, 0.0000372900000000, -0.0000166100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000411600000000 ] - [ 0.0000000000000000, -0.0000745900000000, -0.0000166100000000 ] - [ -0.0034546800000000, -0.0019945600000000, -0.0035714900000000 ] - [ 0.0034546800000000, -0.0019945600000000, -0.0035714900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011352700000000 ] - [ 0.0000000000000000, 0.0039891200000000, -0.0035714900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004933100000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0004941400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0004941400000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0004941400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002853800000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002846800000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002846800000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002846800000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0006571200000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0006571200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006574000000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0006571200000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0003325700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003327700000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0003325700000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0003325700000000 ] - [ 0.0000000000000000, 0.0000004700000000, -0.0003608300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007456400000000 ] - [ 0.0000004100000000, -0.0000002400000000, -0.0003608300000000 ] - [ -0.0000004100000000, -0.0000002400000000, -0.0003608300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000643600000000 ] - [ 0.0000000000000000, -0.0000011500000000, -0.0000547600000000 ] - [ 0.0000009900000000, 0.0000005700000000, -0.0000547600000000 ] - [ -0.0000009900000000, 0.0000005700000000, -0.0000547600000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0003490900000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0003490900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003491700000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0003490900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0363290000000000 ] - [ 0.0000000000000000, -0.0001439700000000, 0.0014815500000000 ] - [ 0.0001246800000000, 0.0000719800000000, 0.0014815500000000 ] - [ -0.0001246800000000, 0.0000719800000000, 0.0014815500000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0002265400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002266700000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0002265400000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0002265400000000 ] - [ -0.0000015800000000, -0.0000009100000000, 0.0001399300000000 ] - [ 0.0000015800000000, -0.0000009100000000, 0.0001399300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001416500000000 ] - [ 0.0000000000000000, 0.0000018200000000, 0.0001399300000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0004109100000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0004109100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004202200000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0004109100000000 ] - [ 0.0004912400000000, 0.0002836200000000, -0.0003335600000000 ] - [ -0.0004912400000000, 0.0002836200000000, -0.0003335600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004133900000000 ] - [ 0.0000000000000000, -0.0005672300000000, -0.0003335600000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0006860600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006857700000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0006860600000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0006860600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003112400000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0003022900000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0003022900000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0003022900000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002878000000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002878000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002880500000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002878000000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0002845900000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0002845900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002848800000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0002845900000000 ] - [ -0.0000000300000000, -0.0000000100000000, 0.0002126600000000 ] - [ 0.0000000300000000, -0.0000000100000000, 0.0002126600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002128500000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0002126600000000 ]- atom: 85 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000009000000000, 0.0000000200000000, -0.0001196700000000 ] - [ -0.0000012600000000, 0.0000000200000000, -0.0001196800000000 ] - [ -0.0000002900000000, 0.0000006300000000, -0.0001192700000000 ] - [ -0.0000002300000000, -0.0000007400000000, -0.0001200900000000 ] - [ -0.0000030200000000, -0.0000000400000000, -0.0000963000000000 ] - [ 0.0000013800000000, -0.0000000100000000, -0.0000963000000000 ] - [ -0.0000000300000000, -0.0000007400000000, -0.0000970200000000 ] - [ 0.0000000300000000, 0.0000008200000000, -0.0000956000000000 ] - [ -0.0000000200000000, -0.0000000900000000, -0.0001253400000000 ] - [ 0.0000003500000000, -0.0000000600000000, -0.0001253800000000 ] - [ -0.0000001800000000, 0.0000000100000000, -0.0001255900000000 ] - [ -0.0000001200000000, -0.0000001300000000, -0.0001251900000000 ] - [ -0.0000288800000000, -0.0000001000000000, 0.0004543400000000 ] - [ -0.0000823800000000, -0.0000008400000000, 0.0004541500000000 ] - [ 0.0000192200000000, 0.0000590500000000, 0.0004655200000000 ] - [ 0.0000176800000000, -0.0000573300000000, 0.0004441500000000 ] - [ -0.0000005100000000, 0.0000000400000000, 0.0000280500000000 ] - [ -0.0000006300000000, 0.0000000300000000, 0.0000280500000000 ] - [ 0.0000002000000000, -0.0000004300000000, 0.0000281700000000 ] - [ 0.0000001300000000, 0.0000004000000000, 0.0000279200000000 ] - [ -0.0000001100000000, -0.0000000200000000, -0.0001548500000000 ] - [ -0.0000003500000000, -0.0000000300000000, -0.0001548900000000 ] - [ -0.0000007900000000, -0.0000003400000000, -0.0001548300000000 ] - [ -0.0000007900000000, 0.0000001900000000, -0.0001548500000000 ] - [ -0.0000002800000000, -0.0000000700000000, -0.0001960300000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0001960600000000 ] - [ -0.0000001600000000, -0.0000000600000000, -0.0001960000000000 ] - [ -0.0000001000000000, -0.0000000200000000, -0.0001960400000000 ] - [ 0.0000000700000000, 0.0000000000000000, -0.0003551900000000 ] - [ 0.0000002500000000, -0.0000000300000000, -0.0003551300000000 ] - [ -0.0000002700000000, 0.0000002200000000, -0.0003551000000000 ] - [ -0.0000002300000000, -0.0000001900000000, -0.0003552000000000 ] - [ 0.0000077800000000, -0.0000002300000000, 0.0000110400000000 ] - [ 0.0000059100000000, 0.0000000200000000, 0.0000112700000000 ] - [ -0.0000213400000000, -0.0000155900000000, 0.0000602700000000 ] - [ -0.0000209500000000, 0.0000157000000000, -0.0000382800000000 ] - [ 0.0002304000000000, 0.0000132400000000, 0.0000169600000000 ] - [ -0.0009376000000000, 0.0000061600000000, 0.0000201600000000 ] - [ 0.0057168600000000, -0.0031440600000000, -0.0060019800000000 ] - [ 0.0059772000000000, 0.0033426700000000, 0.0063282000000000 ] - [ 0.0000025000000000, -0.0000001200000000, -0.0001213600000000 ] - [ -0.0000003200000000, -0.0000001200000000, -0.0001213500000000 ] - [ 0.0000003000000000, 0.0000002500000000, -0.0001203100000000 ] - [ 0.0000003200000000, -0.0000004700000000, -0.0001224300000000 ] - [ -0.0000003600000000, 0.0000003100000000, 0.0000614200000000 ] - [ -0.0000003500000000, -0.0000000300000000, 0.0000613900000000 ] - [ -0.0000000600000000, 0.0000001200000000, 0.0000614500000000 ] - [ 0.0000000100000000, 0.0000001300000000, 0.0000614400000000 ] - [ 0.0000005600000000, -0.0000003600000000, 0.0001436000000000 ] - [ 0.0000005800000000, 0.0000000900000000, 0.0001432000000000 ] - [ 0.0000001700000000, -0.0000001300000000, 0.0001433600000000 ] - [ -0.0000001500000000, -0.0000001400000000, 0.0001433500000000 ] - [ 0.0000005400000000, 0.0000002700000000, -0.0004335000000000 ] - [ -0.0000013400000000, 0.0000002800000000, -0.0004334400000000 ] - [ -0.0000006200000000, 0.0000009800000000, -0.0004340700000000 ] - [ -0.0000006200000000, -0.0000003400000000, -0.0004328700000000 ] - [ -0.0000069500000000, 0.0000000900000000, -0.0002243600000000 ] - [ 0.0001249600000000, 0.0000001700000000, -0.0002248500000000 ] - [ -0.0000163900000000, 0.0000055200000000, -0.0002244600000000 ] - [ -0.0000160600000000, -0.0000051900000000, -0.0002234900000000 ] - [ 0.0004693300000000, -0.0002811000000000, 0.0000916800000000 ] - [ 0.0004641600000000, 0.0002741300000000, 0.0013390400000000 ] - [ -0.0000140900000000, -0.0000004500000000, 0.0007227300000000 ] - [ -0.0000221400000000, -0.0000006300000000, 0.0007229800000000 ] - [ 0.0000007400000000, -0.0000000500000000, -0.0002728200000000 ] - [ 0.0000004300000000, -0.0000000800000000, -0.0002728100000000 ] - [ 0.0000010300000000, 0.0000003000000000, -0.0002728300000000 ] - [ 0.0000010000000000, -0.0000004000000000, -0.0002728100000000 ] - [ 0.0000007700000000, -0.0000001100000000, -0.0003879600000000 ] - [ 0.0000003800000000, -0.0000001100000000, -0.0003880000000000 ] - [ 0.0000008600000000, 0.0000001400000000, -0.0003880300000000 ] - [ 0.0000008400000000, -0.0000003900000000, -0.0003880000000000 ] - [ -0.0000062700000000, 0.0000000900000000, 0.0000036600000000 ] - [ 0.0001257800000000, -0.0000000300000000, 0.0000028000000000 ] - [ -0.0000158000000000, 0.0000055700000000, 0.0000151200000000 ] - [ -0.0000157700000000, -0.0000054100000000, -0.0000085900000000 ] - [ 0.0018049100000000, -0.0022289900000000, 0.0039292200000000 ] - [ 0.0018098200000000, 0.0022065700000000, -0.0030769600000000 ] - [ -0.0020338600000000, -0.0000056700000000, 0.0004069500000000 ] - [ -0.0007427200000000, -0.0000048600000000, 0.0004112300000000 ] - [ -0.0000004800000000, 0.0000001800000000, -0.0003153100000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0003153600000000 ] - [ -0.0000003100000000, 0.0000000700000000, -0.0003153900000000 ] - [ -0.0000003100000000, 0.0000002800000000, -0.0003152400000000 ] - [ -0.0273879700000000, -0.0001853400000000, -0.0004310800000000 ] - [ 0.0106555100000000, -0.0000057900000000, -0.0001698400000000 ] - [ 0.0019646200000000, -0.0050082000000000, -0.0000443100000000 ] - [ 0.0019745400000000, 0.0050209700000000, -0.0002874400000000 ] - [ 0.0000000800000000, 0.0000000900000000, 0.0002051300000000 ] - [ 0.0000000600000000, -0.0000003400000000, 0.0002051400000000 ] - [ 0.0000004300000000, -0.0000001200000000, 0.0002051300000000 ] - [ 0.0000004700000000, -0.0000001300000000, 0.0002052100000000 ] - [ 0.0000085000000000, -0.0000304200000000, 0.0004455700000000 ] - [ 0.0000083200000000, 0.0000302900000000, 0.0005094500000000 ] - [ -0.0000441900000000, -0.0000001500000000, 0.0004774700000000 ] - [ 0.0000288300000000, -0.0000002100000000, 0.0004775500000000 ] - [ -0.0000003400000000, -0.0000000200000000, 0.0003178000000000 ] - [ -0.0000005600000000, 0.0000003200000000, 0.0003158400000000 ] - [ -0.0000009200000000, 0.0000001600000000, 0.0003167300000000 ] - [ 0.0000003400000000, 0.0000001700000000, 0.0003168100000000 ] - [ 0.0000000300000000, -0.0000002400000000, -0.0006261000000000 ] - [ 0.0000005000000000, -0.0000002400000000, -0.0006260800000000 ] - [ 0.0000001400000000, -0.0000004700000000, -0.0006260600000000 ] - [ 0.0000001300000000, -0.0000000400000000, -0.0006262000000000 ] - [ -0.0000005000000000, 0.0000001500000000, -0.0002451000000000 ] - [ -0.0000004300000000, 0.0000001600000000, -0.0002450900000000 ] - [ -0.0000002300000000, 0.0000000100000000, -0.0002450700000000 ] - [ -0.0000002500000000, 0.0000003100000000, -0.0002450800000000 ] - [ 0.0000019100000000, -0.0000012000000000, 0.0003541700000000 ] - [ 0.0000018900000000, 0.0000009700000000, 0.0003486200000000 ] - [ 0.0000000200000000, -0.0000001200000000, 0.0003514100000000 ] - [ -0.0000014700000000, -0.0000001500000000, 0.0003513500000000 ] - [ 0.0000000800000000, -0.0000000300000000, 0.0003489800000000 ] - [ 0.0000000600000000, 0.0000003000000000, 0.0003490700000000 ] - [ -0.0000002200000000, 0.0000001400000000, 0.0003489800000000 ] - [ -0.0000004700000000, 0.0000001300000000, 0.0003490300000000 ] - [ -0.0000006200000000, 0.0000003200000000, 0.0002777800000000 ] - [ -0.0000006200000000, -0.0000000300000000, 0.0002779600000000 ] - [ -0.0000003000000000, 0.0000001200000000, 0.0002779800000000 ] - [ -0.0000001700000000, 0.0000001200000000, 0.0002779000000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000042800000000, -0.0002448300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002411200000000 ] - [ 0.0000037100000000, -0.0000021400000000, -0.0002448300000000 ] - [ -0.0000037100000000, -0.0000021400000000, -0.0002448300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002291500000000 ] - [ 0.0000000000000000, 0.0000053200000000, -0.0002182900000000 ] - [ -0.0000046100000000, -0.0000026600000000, -0.0002182900000000 ] - [ 0.0000046100000000, -0.0000026600000000, -0.0002182900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002482800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002479500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002482800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002482800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003230100000000 ] - [ 0.0000000000000000, 0.0002883700000000, 0.0004411400000000 ] - [ -0.0002497300000000, -0.0001441800000000, 0.0004411400000000 ] - [ 0.0002497300000000, -0.0001441800000000, 0.0004411400000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0000960300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000964600000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0000960300000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0000960300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002780900000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0002794900000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0002794900000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0002794900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003204000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003206300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003206300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003206300000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0004791400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004786200000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0004791400000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0004791400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000087400000000 ] - [ 0.0000000000000000, -0.0001839700000000, -0.0001592200000000 ] - [ 0.0001593200000000, 0.0000919900000000, -0.0001592200000000 ] - [ -0.0001593200000000, 0.0000919900000000, -0.0001592200000000 ] - [ 0.0000000000000000, -0.0092997600000000, 0.0091032700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029833200000000 ] - [ -0.0080538300000000, 0.0046498800000000, 0.0091032700000000 ] - [ 0.0080538300000000, 0.0046498800000000, 0.0091032700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000510900000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0000600500000000 ] - [ 0.0000002300000000, 0.0000001300000000, -0.0000600500000000 ] - [ -0.0000002300000000, 0.0000001300000000, -0.0000600500000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0001216800000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0001216800000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0001216800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001214900000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0002040900000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0002040900000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0002040900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002037900000000 ] - [ 0.0000000000000000, 0.0000048800000000, -0.0003711100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003716500000000 ] - [ 0.0000042200000000, -0.0000024400000000, -0.0003711100000000 ] - [ -0.0000042200000000, -0.0000024400000000, -0.0003711100000000 ] - [ 0.0000000000000000, -0.0000140500000000, -0.0002462300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001347100000000 ] - [ -0.0000121600000000, 0.0000070200000000, -0.0002462300000000 ] - [ 0.0000121600000000, 0.0000070200000000, -0.0002462300000000 ] - [ -0.0004749200000000, 0.0002742000000000, 0.0013459300000000 ] - [ 0.0004749200000000, 0.0002742000000000, 0.0013459300000000 ] - [ 0.0000000000000000, -0.0005483900000000, 0.0013459300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006253200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002092900000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002099600000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002099600000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002099600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003237000000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0003245500000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0003245500000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0003245500000000 ] - [ 0.0000000000000000, 0.0000006400000000, -0.0000211700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003643400000000 ] - [ 0.0000005600000000, -0.0000003200000000, -0.0000211700000000 ] - [ -0.0000005600000000, -0.0000003200000000, -0.0000211700000000 ] - [ 0.0035061100000000, -0.0020242500000000, 0.0041884700000000 ] - [ -0.0035061100000000, -0.0020242500000000, 0.0041884700000000 ] - [ 0.0000000000000000, 0.0040485100000000, 0.0041884700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005829700000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002521900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002519900000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002521900000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002521900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0372402700000000 ] - [ 0.0000000000000000, -0.0001368200000000, -0.0019497900000000 ] - [ 0.0001184900000000, 0.0000684100000000, -0.0019497900000000 ] - [ -0.0001184900000000, 0.0000684100000000, -0.0019497900000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002654400000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002654400000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002654400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002651900000000 ] - [ -0.0000649200000000, 0.0000374800000000, 0.0005515400000000 ] - [ 0.0000649200000000, 0.0000374800000000, 0.0005515400000000 ] - [ 0.0000000000000000, -0.0000749700000000, 0.0005515400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004933000000000 ] - [ 0.0000015900000000, -0.0000009200000000, 0.0003776700000000 ] - [ -0.0000015900000000, -0.0000009200000000, 0.0003776700000000 ] - [ 0.0000000000000000, 0.0000018300000000, 0.0003776700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003759200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005629200000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0005612500000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0005612500000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0005612500000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0001816100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001821000000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0001816100000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0001816100000000 ] - [ 0.0000010700000000, -0.0000006200000000, 0.0004151700000000 ] - [ -0.0000010700000000, -0.0000006200000000, 0.0004151700000000 ] - [ 0.0000000000000000, 0.0000012300000000, 0.0004151700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004061400000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0004103100000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0004103100000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0004103100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004100200000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0003373000000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0003373000000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0003373000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003379800000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000042400000000, 0.0000056100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000019100000000 ] - [ -0.0000036700000000, 0.0000021200000000, 0.0000056100000000 ] - [ 0.0000036700000000, 0.0000021200000000, 0.0000056100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000366000000000 ] - [ 0.0000000000000000, -0.0000054900000000, 0.0000257900000000 ] - [ 0.0000047500000000, 0.0000027400000000, 0.0000257900000000 ] - [ -0.0000047500000000, 0.0000027400000000, 0.0000257900000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0000011300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000014700000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0000011300000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0000011300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005863500000000 ] - [ 0.0000000000000000, -0.0002958100000000, 0.0004678700000000 ] - [ 0.0002561800000000, 0.0001479000000000, 0.0004678700000000 ] - [ -0.0002561800000000, 0.0001479000000000, 0.0004678700000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0001531700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001536300000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0001531700000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0001531700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000312400000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0000298100000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0000298100000000 ] - [ 0.0000000600000000, -0.0000000400000000, -0.0000298100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000715000000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0000714100000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0000714100000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0000714100000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0002307200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002312800000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0002307200000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0002307200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000141400000000 ] - [ 0.0000000000000000, 0.0001827200000000, 0.0001814800000000 ] - [ -0.0001582400000000, -0.0000913600000000, 0.0001814800000000 ] - [ 0.0001582400000000, -0.0000913600000000, 0.0001814800000000 ] - [ 0.0000000000000000, 0.0090206000000000, -0.0089591500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029254100000000 ] - [ 0.0078120700000000, -0.0045103000000000, -0.0089591500000000 ] - [ -0.0078120700000000, -0.0045103000000000, -0.0089591500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001900400000000 ] - [ 0.0000000000000000, 0.0000002600000000, -0.0001811800000000 ] - [ -0.0000002200000000, -0.0000001300000000, -0.0001811800000000 ] - [ 0.0000002200000000, -0.0000001300000000, -0.0001811800000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0000012800000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0000012800000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0000012800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000011400000000 ] - [ -0.0000001300000000, 0.0000000800000000, 0.0000804100000000 ] - [ 0.0000001300000000, 0.0000000800000000, 0.0000804100000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0000804100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000806700000000 ] - [ 0.0000000000000000, -0.0000050100000000, -0.0004950800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004945000000000 ] - [ -0.0000043400000000, 0.0000025100000000, -0.0004950800000000 ] - [ 0.0000043400000000, 0.0000025100000000, -0.0004950800000000 ] - [ 0.0000000000000000, 0.0000144800000000, -0.0001985900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005893000000000 ] - [ 0.0000125400000000, -0.0000072400000000, -0.0001985900000000 ] - [ -0.0000125400000000, -0.0000072400000000, -0.0001985900000000 ] - [ 0.0004903000000000, -0.0002830700000000, 0.0000758600000000 ] - [ -0.0004903000000000, -0.0002830700000000, 0.0000758600000000 ] - [ 0.0000000000000000, 0.0005661500000000, 0.0000758600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008203600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003353700000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0003347300000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0003347300000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0003347300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004504900000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0004495900000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0004495900000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0004495900000000 ] - [ 0.0000000000000000, -0.0000004700000000, 0.0000279900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003560900000000 ] - [ -0.0000004000000000, 0.0000002300000000, 0.0000279900000000 ] - [ 0.0000004000000000, 0.0000002300000000, 0.0000279900000000 ] - [ -0.0034549800000000, 0.0019947300000000, -0.0033008400000000 ] - [ 0.0034549800000000, 0.0019947300000000, -0.0033008400000000 ] - [ 0.0000000000000000, -0.0039894700000000, -0.0033008400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014064800000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0003768100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003769600000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0003768100000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0003768100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0364724400000000 ] - [ 0.0000000000000000, 0.0001438700000000, 0.0016275100000000 ] - [ -0.0001245900000000, -0.0000719300000000, 0.0016275100000000 ] - [ 0.0001245900000000, -0.0000719300000000, 0.0016275100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001422900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001422900000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001422900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001426100000000 ] - [ 0.0000645100000000, -0.0000372400000000, 0.0004017800000000 ] - [ -0.0000645100000000, -0.0000372400000000, 0.0004017800000000 ] - [ 0.0000000000000000, 0.0000744900000000, 0.0004017800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004594700000000 ] - [ -0.0000015500000000, 0.0000008900000000, 0.0002538700000000 ] - [ 0.0000015500000000, 0.0000008900000000, 0.0002538700000000 ] - [ 0.0000000000000000, -0.0000017900000000, 0.0002538700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002557200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006871800000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0006888600000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0006888600000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0006888600000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0003064100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003059100000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0003064100000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0003064100000000 ] - [ -0.0000010800000000, 0.0000006200000000, 0.0002867800000000 ] - [ 0.0000010800000000, 0.0000006200000000, 0.0002867800000000 ] - [ 0.0000000000000000, -0.0000012400000000, 0.0002867800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002960500000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0002862100000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0002862100000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0002862100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002865500000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0002156300000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0002156300000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0002156300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002149300000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000000500000000, -0.0000001300000000, -0.0001201100000000 ] - [ 0.0000000200000000, 0.0000001600000000, -0.0001200900000000 ] - [ 0.0000006500000000, -0.0000000500000000, -0.0001201100000000 ] - [ 0.0000002800000000, -0.0000000400000000, -0.0001200900000000 ] - [ -0.0000000800000000, 0.0000000000000000, -0.0000965000000000 ] - [ -0.0000000700000000, -0.0000000300000000, -0.0000969200000000 ] - [ -0.0000000300000000, 0.0000000600000000, -0.0000967000000000 ] - [ 0.0000006200000000, 0.0000000000000000, -0.0000966900000000 ] - [ 0.0000008800000000, -0.0000004800000000, -0.0001251100000000 ] - [ 0.0000007200000000, 0.0000003100000000, -0.0001264600000000 ] - [ -0.0000019700000000, -0.0000000200000000, -0.0001258000000000 ] - [ 0.0000015000000000, -0.0000000800000000, -0.0001258400000000 ] - [ 0.0000002500000000, -0.0000005100000000, 0.0004545100000000 ] - [ 0.0000002500000000, 0.0000002600000000, 0.0004548300000000 ] - [ -0.0000003900000000, -0.0000000600000000, 0.0004546600000000 ] - [ -0.0000005300000000, -0.0000000700000000, 0.0004546300000000 ] - [ 0.0000035200000000, 0.0000310600000000, 0.0000151400000000 ] - [ 0.0000051500000000, -0.0000299100000000, 0.0000409800000000 ] - [ -0.0001465900000000, -0.0000028000000000, 0.0000279700000000 ] - [ -0.0000485100000000, -0.0000000600000000, 0.0000272000000000 ] - [ -0.0000001400000000, 0.0000011800000000, -0.0001549700000000 ] - [ -0.0000001000000000, -0.0000012400000000, -0.0001555700000000 ] - [ 0.0000019800000000, -0.0000000900000000, -0.0001552500000000 ] - [ -0.0000022000000000, -0.0000000600000000, -0.0001552300000000 ] - [ 0.0056060700000000, -0.0030899400000000, 0.0057153600000000 ] - [ 0.0058679700000000, 0.0032877700000000, -0.0063820600000000 ] - [ 0.0002148200000000, 0.0000149500000000, -0.0001870900000000 ] - [ -0.0009372500000000, 0.0000064200000000, -0.0001910200000000 ] - [ -0.0000041200000000, 0.0000985300000000, -0.0004260400000000 ] - [ -0.0000041400000000, -0.0000984400000000, -0.0002852100000000 ] - [ 0.0002043100000000, -0.0000000300000000, -0.0003556700000000 ] - [ -0.0001746500000000, -0.0000000200000000, -0.0003556200000000 ] - [ -0.0000002400000000, 0.0000001500000000, 0.0000105800000000 ] - [ -0.0000001400000000, -0.0000002900000000, 0.0000107300000000 ] - [ 0.0000002200000000, -0.0000001100000000, 0.0000106300000000 ] - [ 0.0000004000000000, -0.0000000300000000, 0.0000106300000000 ] - [ -0.0000000200000000, -0.0000000400000000, 0.0000250100000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0000251400000000 ] - [ 0.0000002300000000, -0.0000000100000000, 0.0000250600000000 ] - [ 0.0000000700000000, 0.0000000000000000, 0.0000250900000000 ] - [ 0.0000007000000000, -0.0000003900000000, -0.0001209700000000 ] - [ 0.0000007100000000, 0.0000001700000000, -0.0001212700000000 ] - [ 0.0000002200000000, -0.0000001100000000, -0.0001211100000000 ] - [ -0.0000000900000000, -0.0000001000000000, -0.0001211400000000 ] - [ 0.0000285100000000, 0.0000000700000000, 0.0000616500000000 ] - [ -0.0000068300000000, -0.0000000300000000, 0.0000619800000000 ] - [ -0.0000467600000000, -0.0000230800000000, -0.0001067700000000 ] - [ -0.0000469900000000, 0.0000231700000000, 0.0002302900000000 ] - [ 0.0000019700000000, -0.0000001200000000, 0.0001436900000000 ] - [ -0.0000003400000000, -0.0000001300000000, 0.0001435300000000 ] - [ 0.0000001500000000, 0.0000001500000000, 0.0001438200000000 ] - [ 0.0000001500000000, -0.0000004300000000, 0.0001432900000000 ] - [ -0.0000005000000000, 0.0000001100000000, -0.0004333100000000 ] - [ -0.0000004800000000, 0.0000004700000000, -0.0004331900000000 ] - [ -0.0000000700000000, 0.0000003000000000, -0.0004332600000000 ] - [ -0.0000002000000000, 0.0000003200000000, -0.0004332400000000 ] - [ 0.0000000800000000, 0.0000002500000000, -0.0002239500000000 ] - [ 0.0000001000000000, -0.0000000300000000, -0.0002237300000000 ] - [ -0.0000004700000000, 0.0000001100000000, -0.0002238900000000 ] - [ -0.0000001500000000, 0.0000001200000000, -0.0002239000000000 ] - [ 0.0000006300000000, -0.0000001000000000, 0.0007223900000000 ] - [ 0.0000003100000000, -0.0000001300000000, 0.0007223900000000 ] - [ 0.0000009200000000, 0.0000001900000000, 0.0007223800000000 ] - [ 0.0000009000000000, -0.0000004800000000, 0.0007224500000000 ] - [ 0.0004604400000000, -0.0002734300000000, -0.0007484800000000 ] - [ 0.0004665400000000, 0.0002794100000000, 0.0002153100000000 ] - [ -0.0000152800000000, 0.0000036700000000, -0.0002764000000000 ] - [ -0.0000219300000000, 0.0000000400000000, -0.0002728900000000 ] - [ 0.0000085800000000, -0.0000307200000000, -0.0004526300000000 ] - [ 0.0000086600000000, 0.0000303900000000, -0.0003229400000000 ] - [ -0.0000442800000000, -0.0000001400000000, -0.0003876800000000 ] - [ 0.0000290200000000, -0.0000000600000000, -0.0003877400000000 ] - [ -0.0000002900000000, -0.0000000200000000, 0.0000036200000000 ] - [ -0.0000003000000000, 0.0000003500000000, 0.0000034700000000 ] - [ 0.0000000700000000, 0.0000001700000000, 0.0000035700000000 ] - [ 0.0000000300000000, 0.0000001700000000, 0.0000035700000000 ] - [ -0.0000009600000000, 0.0000001300000000, 0.0004129300000000 ] - [ 0.0000001700000000, 0.0000001400000000, 0.0004129100000000 ] - [ 0.0000004200000000, 0.0000002900000000, 0.0004129200000000 ] - [ 0.0000004400000000, -0.0000000100000000, 0.0004129200000000 ] - [ -0.0000004800000000, 0.0000004100000000, -0.0003135400000000 ] - [ -0.0000002500000000, 0.0000000100000000, -0.0003168100000000 ] - [ 0.0000004000000000, 0.0000001700000000, -0.0003150800000000 ] - [ -0.0000008900000000, 0.0000001700000000, -0.0003151100000000 ] - [ 0.0000001800000000, 0.0000001000000000, -0.0001663300000000 ] - [ 0.0000002100000000, -0.0000003100000000, -0.0001663200000000 ] - [ 0.0000005500000000, -0.0000000900000000, -0.0001663000000000 ] - [ 0.0000006100000000, -0.0000000700000000, -0.0001662600000000 ] - [ -0.0269080400000000, -0.0002004200000000, 0.0004713600000000 ] - [ 0.0107446700000000, -0.0000056500000000, 0.0002086800000000 ] - [ 0.0019852400000000, -0.0050482200000000, 0.0000455400000000 ] - [ 0.0019951400000000, 0.0050600900000000, 0.0003632400000000 ] - [ 0.0000007000000000, -0.0000001200000000, 0.0004777500000000 ] - [ 0.0000002600000000, -0.0000001600000000, 0.0004776900000000 ] - [ 0.0000007500000000, 0.0000001500000000, 0.0004777500000000 ] - [ 0.0000007300000000, -0.0000003900000000, 0.0004776800000000 ] - [ -0.0000003100000000, 0.0000001200000000, 0.0003169200000000 ] - [ 0.0000000500000000, 0.0000001400000000, 0.0003170000000000 ] - [ -0.0000003600000000, -0.0000000600000000, 0.0003168500000000 ] - [ -0.0000003100000000, 0.0000003800000000, 0.0003171200000000 ] - [ 0.0000003800000000, -0.0000012300000000, -0.0006268100000000 ] - [ 0.0000004300000000, 0.0000007400000000, -0.0006249200000000 ] - [ -0.0000013000000000, -0.0000002600000000, -0.0006258500000000 ] - [ -0.0000022200000000, -0.0000002500000000, -0.0006259100000000 ] - [ 0.0018098200000000, 0.0022073700000000, 0.0032222000000000 ] - [ 0.0018065200000000, -0.0022292300000000, -0.0037393700000000 ] - [ -0.0007427100000000, -0.0000045500000000, -0.0002433900000000 ] - [ -0.0020340000000000, -0.0000065400000000, -0.0002383900000000 ] - [ 0.0000000800000000, -0.0000001200000000, 0.0003515400000000 ] - [ 0.0000004200000000, -0.0000001200000000, 0.0003516900000000 ] - [ 0.0000001200000000, -0.0000003000000000, 0.0003515600000000 ] - [ 0.0000001100000000, 0.0000000300000000, 0.0003515500000000 ] - [ 0.0000284500000000, -0.0000001500000000, 0.0003490200000000 ] - [ -0.0000057100000000, -0.0000005100000000, 0.0003497700000000 ] - [ -0.0000466700000000, -0.0000226800000000, 0.0003176500000000 ] - [ -0.0000456100000000, 0.0000240100000000, 0.0003807800000000 ] - [ -0.0000000200000000, 0.0000001500000000, 0.0002780600000000 ] - [ 0.0000009700000000, 0.0000001400000000, 0.0002780900000000 ] - [ -0.0000002100000000, -0.0000005700000000, 0.0002781200000000 ] - [ -0.0000002000000000, 0.0000008000000000, 0.0002781700000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000000300000000, -0.0000000200000000, -0.0002467600000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002467600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002462600000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0002467600000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0002238500000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0002238500000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0002238500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002235400000000 ] - [ -0.0000106800000000, -0.0000061700000000, -0.0002543300000000 ] - [ 0.0000106800000000, -0.0000061700000000, -0.0002543300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002447600000000 ] - [ 0.0000000000000000, 0.0000123400000000, -0.0002543300000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0003280600000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0003280600000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0003280600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003277000000000 ] - [ 0.0000368900000000, 0.0000213000000000, 0.0000493100000000 ] - [ -0.0000368900000000, 0.0000213000000000, 0.0000493100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002982300000000 ] - [ 0.0000000000000000, -0.0000426000000000, 0.0000493100000000 ] - [ -0.0000027300000000, 0.0000015800000000, -0.0002823700000000 ] - [ 0.0000027300000000, 0.0000015800000000, -0.0002823700000000 ] - [ 0.0000000000000000, -0.0000031600000000, -0.0002823700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002799400000000 ] - [ 0.0077835500000000, -0.0044938300000000, 0.0087686900000000 ] - [ -0.0077835500000000, -0.0044938300000000, 0.0087686900000000 ] - [ 0.0000000000000000, 0.0089876600000000, 0.0087686900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027477500000000 ] - [ -0.0000023800000000, -0.0000013700000000, -0.0004720800000000 ] - [ 0.0000023800000000, -0.0000013700000000, -0.0004720800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005221300000000 ] - [ 0.0000000000000000, 0.0000027500000000, -0.0004720800000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0001159000000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0001159000000000 ] - [ 0.0000000000000000, -0.0000001600000000, -0.0001159000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001153800000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0001014700000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0001014700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001011100000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0001014700000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0000580400000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0000580400000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0000580400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000584400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000350100000000 ] - [ 0.0000000000000000, -0.0000357800000000, 0.0001733100000000 ] - [ 0.0000309900000000, 0.0000178900000000, 0.0001733100000000 ] - [ -0.0000309900000000, 0.0000178900000000, 0.0001733100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002127300000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0002060500000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0002060500000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0002060500000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0003706000000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0003706000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003700600000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0003706000000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0001599600000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0001599600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001604400000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0001599600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007868400000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0007859700000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0007859700000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0007859700000000 ] - [ -0.0006335100000000, 0.0003657600000000, 0.0003758600000000 ] - [ 0.0006335100000000, 0.0003657600000000, 0.0003758600000000 ] - [ 0.0000000000000000, -0.0007315200000000, 0.0003758600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003709100000000 ] - [ -0.0000319100000000, 0.0000184200000000, -0.0003118300000000 ] - [ 0.0000319100000000, 0.0000184200000000, -0.0003118300000000 ] - [ 0.0000000000000000, -0.0000368500000000, -0.0003118300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003698200000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0000663400000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0000663400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000661400000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0000663400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004762000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004769700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004769700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004769700000000 ] - [ 0.0000009000000000, 0.0000005200000000, -0.0002521300000000 ] - [ -0.0000009000000000, 0.0000005200000000, -0.0002521300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002536400000000 ] - [ 0.0000000000000000, -0.0000010300000000, -0.0002521300000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0001034400000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0001034400000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0001034400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001035500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0365526600000000 ] - [ 0.0000000000000000, 0.0001871700000000, -0.0015216500000000 ] - [ -0.0001620900000000, -0.0000935800000000, -0.0015216500000000 ] - [ 0.0001620900000000, -0.0000935800000000, -0.0015216500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005423400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005414600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005414600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005414600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003798400000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0003814700000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0003814700000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0003814700000000 ] - [ -0.0000004600000000, 0.0000002700000000, -0.0005681600000000 ] - [ 0.0000004600000000, 0.0000002700000000, -0.0005681600000000 ] - [ 0.0000000000000000, -0.0000005300000000, -0.0005681600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005391900000000 ] - [ 0.0034778800000000, 0.0020079500000000, 0.0034693100000000 ] - [ -0.0034778800000000, 0.0020079500000000, 0.0034693100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012385800000000 ] - [ 0.0000000000000000, -0.0040159100000000, 0.0034693100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004145300000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0004161500000000 ] - [ 0.0000001100000000, 0.0000000700000000, 0.0004161500000000 ] - [ -0.0000001100000000, 0.0000000700000000, 0.0004161500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003220600000000 ] - [ 0.0000000000000000, -0.0001931200000000, 0.0004601700000000 ] - [ 0.0001672500000000, 0.0000965600000000, 0.0004601700000000 ] - [ -0.0001672500000000, 0.0000965600000000, 0.0004601700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003394300000000 ] - [ 0.0000000000000000, 0.0000050600000000, 0.0003428100000000 ] - [ -0.0000043800000000, -0.0000025300000000, 0.0003428100000000 ] - [ 0.0000043800000000, -0.0000025300000000, 0.0003428100000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000500000000, 0.0000000300000000, 0.0000053700000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0000053700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000048400000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0000053700000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0000293600000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0000293600000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0000293600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000289800000000 ] - [ 0.0000104600000000, 0.0000060400000000, 0.0000026500000000 ] - [ -0.0000104600000000, 0.0000060400000000, 0.0000026500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000066800000000 ] - [ 0.0000000000000000, -0.0000120800000000, 0.0000026500000000 ] - [ 0.0000001700000000, -0.0000001000000000, 0.0005817900000000 ] - [ -0.0000001700000000, -0.0000001000000000, 0.0005817900000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0005817900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005821400000000 ] - [ -0.0000353200000000, -0.0000203900000000, 0.0000095300000000 ] - [ 0.0000353200000000, -0.0000203900000000, 0.0000095300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003482200000000 ] - [ 0.0000000000000000, 0.0000407800000000, 0.0000095300000000 ] - [ 0.0000027700000000, -0.0000016000000000, -0.0000291600000000 ] - [ -0.0000027700000000, -0.0000016000000000, -0.0000291600000000 ] - [ 0.0000000000000000, 0.0000032000000000, -0.0000291600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000316000000000 ] - [ -0.0080244900000000, 0.0046329400000000, -0.0092563700000000 ] - [ 0.0080244900000000, 0.0046329400000000, -0.0092563700000000 ] - [ 0.0000000000000000, -0.0092658800000000, -0.0092563700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031495600000000 ] - [ 0.0000022800000000, 0.0000013100000000, -0.0002398900000000 ] - [ -0.0000022800000000, 0.0000013100000000, -0.0002398900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001892600000000 ] - [ 0.0000000000000000, -0.0000026300000000, -0.0002398900000000 ] - [ 0.0000001400000000, -0.0000000800000000, 0.0001364700000000 ] - [ -0.0000001400000000, -0.0000000800000000, 0.0001364700000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0001364700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001359300000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0001501900000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0001501900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001498300000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0001501900000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0001818800000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0001818800000000 ] - [ 0.0000000000000000, -0.0000001800000000, -0.0001818800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001815600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000871800000000 ] - [ 0.0000000000000000, 0.0000357700000000, -0.0000520800000000 ] - [ -0.0000309800000000, -0.0000178900000000, -0.0000520800000000 ] - [ 0.0000309800000000, -0.0000178900000000, -0.0000520800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000728400000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0000794300000000 ] - [ -0.0000002200000000, -0.0000001200000000, 0.0000794300000000 ] - [ 0.0000002200000000, -0.0000001200000000, 0.0000794300000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0004941900000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0004941900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004947900000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0004941900000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0002855200000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0002855200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002851100000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0002855200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006560900000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0006567900000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0006567900000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0006567900000000 ] - [ 0.0006135600000000, -0.0003542400000000, -0.0008976800000000 ] - [ -0.0006135600000000, -0.0003542400000000, -0.0008976800000000 ] - [ 0.0000000000000000, 0.0007084800000000, -0.0008976800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001768300000000 ] - [ 0.0000321500000000, -0.0000185600000000, -0.0004612800000000 ] - [ -0.0000321500000000, -0.0000185600000000, -0.0004612800000000 ] - [ 0.0000000000000000, 0.0000371200000000, -0.0004612800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004030500000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0000574500000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0000574500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000572000000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0000574500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003488200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003480100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003480100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003480100000000 ] - [ -0.0000009100000000, -0.0000005300000000, -0.0003756900000000 ] - [ 0.0000009100000000, -0.0000005300000000, -0.0003756900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003740800000000 ] - [ 0.0000000000000000, 0.0000010600000000, -0.0003756900000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0002274500000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0002274500000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0002274500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002273000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0373910500000000 ] - [ 0.0000000000000000, -0.0001792800000000, 0.0019216700000000 ] - [ 0.0001552600000000, 0.0000896400000000, 0.0019216700000000 ] - [ -0.0001552600000000, 0.0000896400000000, 0.0019216700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004117100000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0004125600000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0004125600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0004125600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002525600000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0002510500000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0002510500000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0002510500000000 ] - [ 0.0000004200000000, -0.0000002400000000, -0.0006809100000000 ] - [ -0.0000004200000000, -0.0000002400000000, -0.0006809100000000 ] - [ 0.0000000000000000, 0.0000004900000000, -0.0006809100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007093700000000 ] - [ -0.0035293600000000, -0.0020376800000000, -0.0040189300000000 ] - [ 0.0035293600000000, -0.0020376800000000, -0.0040189300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007518900000000 ] - [ 0.0000000000000000, 0.0040753600000000, -0.0040189300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002884400000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0002867300000000 ] - [ -0.0000001100000000, -0.0000000700000000, 0.0002867300000000 ] - [ 0.0000001100000000, -0.0000000700000000, 0.0002867300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003728600000000 ] - [ 0.0000000000000000, 0.0001880300000000, 0.0002386500000000 ] - [ -0.0001628400000000, -0.0000940100000000, 0.0002386500000000 ] - [ 0.0001628400000000, -0.0000940100000000, 0.0002386500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002144000000000 ] - [ 0.0000000000000000, -0.0000049100000000, 0.0002110900000000 ] - [ 0.0000042500000000, 0.0000024600000000, 0.0002110900000000 ] - [ -0.0000042500000000, 0.0000024600000000, 0.0002110900000000 ]- atom: 93 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000034800000000, 0.0000311700000000, -0.0001327400000000 ] - [ 0.0000052100000000, -0.0000300500000000, -0.0001065000000000 ] - [ -0.0001468900000000, -0.0000028400000000, -0.0001197100000000 ] - [ -0.0000486300000000, -0.0000000900000000, -0.0001204800000000 ] - [ 0.0000000100000000, 0.0000002100000000, -0.0000966700000000 ] - [ 0.0000000400000000, -0.0000002500000000, -0.0000967700000000 ] - [ 0.0000004500000000, 0.0000000500000000, -0.0000967200000000 ] - [ 0.0000006000000000, 0.0000000100000000, -0.0000967100000000 ] - [ -0.0000001900000000, -0.0000002800000000, -0.0001258200000000 ] - [ -0.0000003100000000, 0.0000001200000000, -0.0001257400000000 ] - [ 0.0000002600000000, -0.0000000300000000, -0.0001258000000000 ] - [ 0.0000001000000000, -0.0000001000000000, -0.0001258300000000 ] - [ -0.0000000900000000, 0.0000010900000000, 0.0004549700000000 ] - [ -0.0000001200000000, -0.0000013400000000, 0.0004543600000000 ] - [ 0.0000020200000000, -0.0000000700000000, 0.0004546600000000 ] - [ -0.0000022200000000, -0.0000000800000000, 0.0004546300000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0000275300000000 ] - [ -0.0000000300000000, 0.0000000700000000, 0.0000276600000000 ] - [ 0.0000001900000000, -0.0000000200000000, 0.0000275900000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0000276100000000 ] - [ 0.0000008000000000, -0.0000006300000000, -0.0001561100000000 ] - [ 0.0000008500000000, 0.0000005200000000, -0.0001544400000000 ] - [ -0.0000001600000000, -0.0000000700000000, -0.0001552900000000 ] - [ -0.0000008800000000, -0.0000000400000000, -0.0001552400000000 ] - [ 0.0000002300000000, -0.0000004700000000, -0.0001965400000000 ] - [ 0.0000001900000000, 0.0000003200000000, -0.0001962300000000 ] - [ -0.0000005000000000, -0.0000000500000000, -0.0001963500000000 ] - [ -0.0000005000000000, -0.0000000400000000, -0.0001963800000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0003554500000000 ] - [ -0.0000001200000000, 0.0000000300000000, -0.0003557800000000 ] - [ 0.0000003800000000, 0.0000000200000000, -0.0003556000000000 ] - [ 0.0000000200000000, 0.0000000200000000, -0.0003556100000000 ] - [ 0.0056067100000000, -0.0030904200000000, 0.0059228500000000 ] - [ 0.0058687500000000, 0.0032882500000000, -0.0061753500000000 ] - [ 0.0002147400000000, 0.0000149100000000, 0.0000199500000000 ] - [ -0.0009372100000000, 0.0000064300000000, 0.0000160500000000 ] - [ -0.0000040900000000, 0.0000983200000000, -0.0000450400000000 ] - [ -0.0000041000000000, -0.0000981800000000, 0.0000952900000000 ] - [ 0.0002038900000000, -0.0000000700000000, 0.0000250600000000 ] - [ -0.0001742500000000, -0.0000000400000000, 0.0000251300000000 ] - [ 0.0004623900000000, -0.0002742300000000, -0.0005970300000000 ] - [ 0.0004685100000000, 0.0002801400000000, 0.0003665500000000 ] - [ -0.0000146300000000, 0.0000036200000000, -0.0001250800000000 ] - [ -0.0000220800000000, -0.0000000100000000, -0.0001215700000000 ] - [ -0.0000004100000000, 0.0000001200000000, 0.0000617200000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0000617100000000 ] - [ -0.0000003600000000, -0.0000000700000000, 0.0000617300000000 ] - [ -0.0000003300000000, 0.0000003200000000, 0.0000617500000000 ] - [ 0.0000021500000000, -0.0000001000000000, 0.0001437900000000 ] - [ -0.0000003800000000, -0.0000001300000000, 0.0001436300000000 ] - [ 0.0000001000000000, 0.0000001400000000, 0.0001438400000000 ] - [ 0.0000000900000000, -0.0000004200000000, 0.0001434500000000 ] - [ 0.0000002200000000, 0.0000004800000000, -0.0004332500000000 ] - [ 0.0000002300000000, 0.0000000900000000, -0.0004334800000000 ] - [ -0.0000005900000000, 0.0000002900000000, -0.0004333800000000 ] - [ -0.0000001300000000, 0.0000003100000000, -0.0004333700000000 ] - [ -0.0000005800000000, 0.0000003300000000, -0.0002223300000000 ] - [ -0.0000003200000000, -0.0000000600000000, -0.0002255600000000 ] - [ 0.0000003200000000, 0.0000001200000000, -0.0002239400000000 ] - [ -0.0000009500000000, 0.0000001200000000, -0.0002239400000000 ] - [ 0.0000019900000000, -0.0000001000000000, 0.0007224400000000 ] - [ -0.0000003500000000, -0.0000001300000000, 0.0007224400000000 ] - [ 0.0000001500000000, 0.0000001300000000, 0.0007227100000000 ] - [ 0.0000001300000000, -0.0000004200000000, 0.0007222200000000 ] - [ 0.0000001900000000, 0.0000001600000000, -0.0002726600000000 ] - [ 0.0000002100000000, -0.0000002800000000, -0.0002726500000000 ] - [ 0.0000005500000000, -0.0000000500000000, -0.0002726700000000 ] - [ 0.0000005900000000, -0.0000000500000000, -0.0002726600000000 ] - [ -0.0000000300000000, 0.0000000400000000, -0.0003878800000000 ] - [ -0.0000000200000000, -0.0000002600000000, -0.0003877500000000 ] - [ 0.0000002500000000, -0.0000001200000000, -0.0003878600000000 ] - [ 0.0000003900000000, -0.0000001100000000, -0.0003878100000000 ] - [ 0.0018093400000000, 0.0022071900000000, 0.0034702400000000 ] - [ 0.0018060400000000, -0.0022290300000000, -0.0034908300000000 ] - [ -0.0007428100000000, -0.0000045400000000, 0.0000049500000000 ] - [ -0.0020341100000000, -0.0000065300000000, 0.0000099300000000 ] - [ 0.0000283500000000, 0.0000000700000000, 0.0004129900000000 ] - [ -0.0000068300000000, -0.0000000500000000, 0.0004133000000000 ] - [ -0.0000465300000000, -0.0000229300000000, 0.0002451500000000 ] - [ -0.0000467700000000, 0.0000230400000000, 0.0005809700000000 ] - [ 0.0000002700000000, 0.0000009800000000, -0.0003153600000000 ] - [ 0.0000002400000000, -0.0000006000000000, -0.0003149900000000 ] - [ -0.0000026200000000, 0.0000001600000000, -0.0003151700000000 ] - [ -0.0000011300000000, 0.0000001800000000, -0.0003152400000000 ] - [ 0.0000085200000000, -0.0000306100000000, -0.0002311800000000 ] - [ 0.0000086100000000, 0.0000302900000000, -0.0001018100000000 ] - [ -0.0000441800000000, -0.0000001000000000, -0.0001663300000000 ] - [ 0.0000289400000000, -0.0000000200000000, -0.0001664000000000 ] - [ 0.0000006200000000, -0.0000001300000000, 0.0002054100000000 ] - [ 0.0000002800000000, -0.0000001100000000, 0.0002053500000000 ] - [ 0.0000008800000000, 0.0000002400000000, 0.0002053400000000 ] - [ 0.0000009100000000, -0.0000004800000000, 0.0002054700000000 ] - [ -0.0269086500000000, -0.0002003200000000, 0.0007438800000000 ] - [ 0.0107444600000000, -0.0000057000000000, 0.0004811400000000 ] - [ 0.0019851900000000, -0.0050481300000000, 0.0003178200000000 ] - [ 0.0019950400000000, 0.0050600200000000, 0.0006358300000000 ] - [ 0.0000281800000000, -0.0000001800000000, 0.0003167600000000 ] - [ -0.0000067300000000, -0.0000005400000000, 0.0003176100000000 ] - [ -0.0000473100000000, -0.0000224500000000, 0.0002861600000000 ] - [ -0.0000462100000000, 0.0000237600000000, 0.0003479200000000 ] - [ 0.0000000400000000, -0.0000000300000000, -0.0006259000000000 ] - [ 0.0000001000000000, -0.0000004600000000, -0.0006258600000000 ] - [ 0.0000004500000000, -0.0000002700000000, -0.0006258900000000 ] - [ 0.0000004800000000, -0.0000002400000000, -0.0006259300000000 ] - [ 0.0000001200000000, 0.0000002800000000, -0.0002450800000000 ] - [ 0.0000001100000000, 0.0000000200000000, -0.0002448400000000 ] - [ -0.0000004200000000, 0.0000001600000000, -0.0002449600000000 ] - [ -0.0000001400000000, 0.0000001500000000, -0.0002449400000000 ] - [ 0.0000001400000000, -0.0000001200000000, 0.0003516600000000 ] - [ 0.0000004800000000, -0.0000001200000000, 0.0003518100000000 ] - [ 0.0000001100000000, -0.0000003400000000, 0.0003516200000000 ] - [ 0.0000001100000000, 0.0000000700000000, 0.0003517600000000 ] - [ -0.0000009300000000, 0.0000001200000000, 0.0003493800000000 ] - [ 0.0000001600000000, 0.0000001400000000, 0.0003493400000000 ] - [ 0.0000004100000000, 0.0000002900000000, 0.0003493100000000 ] - [ 0.0000004300000000, -0.0000000200000000, 0.0003493700000000 ] - [ 0.0000002000000000, 0.0000001400000000, 0.0002781000000000 ] - [ -0.0000002100000000, 0.0000001400000000, 0.0002781600000000 ] - [ 0.0000002800000000, 0.0000004000000000, 0.0002782600000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0002781300000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000368300000000, 0.0000212700000000, -0.0000981200000000 ] - [ -0.0000368300000000, 0.0000212700000000, -0.0000981200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004442100000000 ] - [ 0.0000000000000000, -0.0000425300000000, -0.0000981200000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0002240700000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0002240700000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0002240700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002236100000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0002523000000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0002523000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002517600000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0002523000000000 ] - [ -0.0000026800000000, 0.0000015500000000, 0.0003276600000000 ] - [ 0.0000026800000000, 0.0000015500000000, 0.0003276600000000 ] - [ 0.0000000000000000, -0.0000031000000000, 0.0003276600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003300500000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0000995700000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0000995700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000992200000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0000995700000000 ] - [ 0.0000048600000000, -0.0000028100000000, -0.0002813700000000 ] - [ -0.0000048600000000, -0.0000028100000000, -0.0002813700000000 ] - [ 0.0000000000000000, 0.0000056100000000, -0.0002813700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002814800000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0003232300000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0003232300000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0003232300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003236500000000 ] - [ 0.0000002300000000, 0.0000001300000000, -0.0004820600000000 ] - [ -0.0000002300000000, 0.0000001300000000, -0.0004820600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004821100000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0004820600000000 ] - [ 0.0077831200000000, -0.0044935900000000, 0.0089761100000000 ] - [ -0.0077831200000000, -0.0044935900000000, 0.0089761100000000 ] - [ 0.0000000000000000, 0.0089871800000000, 0.0089761100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029552200000000 ] - [ -0.0000024500000000, -0.0000014100000000, -0.0000914300000000 ] - [ 0.0000024500000000, -0.0000014100000000, -0.0000914300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001412800000000 ] - [ 0.0000000000000000, 0.0000028300000000, -0.0000914300000000 ] - [ -0.0006334400000000, 0.0003657200000000, 0.0005264700000000 ] - [ 0.0006334400000000, 0.0003657200000000, 0.0005264700000000 ] - [ 0.0000000000000000, -0.0007314400000000, 0.0005264700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002188800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001240500000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0001256400000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0001256400000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0001256400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002126800000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0002054800000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0002054800000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0002054800000000 ] - [ 0.0000001900000000, 0.0000001100000000, -0.0003699900000000 ] - [ -0.0000001900000000, 0.0000001100000000, -0.0003699900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003702800000000 ] - [ 0.0000000000000000, -0.0000002100000000, -0.0003699900000000 ] - [ 0.0000008900000000, 0.0000005200000000, -0.0001596300000000 ] - [ -0.0000008900000000, 0.0000005200000000, -0.0001596300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001612800000000 ] - [ 0.0000000000000000, -0.0000010300000000, -0.0001596300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007908700000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0007842700000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0007842700000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0007842700000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0002094100000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0002094100000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002094100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002095600000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0003245900000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0003245900000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0003245900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003246900000000 ] - [ 0.0034780900000000, 0.0020080800000000, 0.0037181600000000 ] - [ -0.0034780900000000, 0.0020080800000000, 0.0037181600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009902900000000 ] - [ 0.0000000000000000, -0.0040161600000000, 0.0037181600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003864600000000 ] - [ 0.0000000000000000, -0.0000356500000000, 0.0005241800000000 ] - [ 0.0000308800000000, 0.0000178300000000, 0.0005241800000000 ] - [ -0.0000308800000000, 0.0000178300000000, 0.0005241800000000 ] - [ 0.0000027500000000, 0.0000015900000000, -0.0002496300000000 ] - [ -0.0000027500000000, 0.0000015900000000, -0.0002496300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002586900000000 ] - [ 0.0000000000000000, -0.0000031800000000, -0.0002496300000000 ] - [ -0.0000318000000000, 0.0000183600000000, -0.0000903400000000 ] - [ 0.0000318000000000, 0.0000183600000000, -0.0000903400000000 ] - [ 0.0000000000000000, -0.0000367200000000, -0.0000903400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001480500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002694100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002686500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002686500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002686500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0362789800000000 ] - [ 0.0000000000000000, 0.0001873700000000, -0.0012491600000000 ] - [ -0.0001622700000000, -0.0000936900000000, -0.0012491600000000 ] - [ 0.0001622700000000, -0.0000936900000000, -0.0012491600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002886400000000 ] - [ 0.0000000000000000, -0.0001965600000000, 0.0004290200000000 ] - [ 0.0001702200000000, 0.0000982800000000, 0.0004290200000000 ] - [ -0.0001702200000000, 0.0000982800000000, 0.0004290200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005616000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005616000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005616000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005618400000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0001810600000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0001810600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001814200000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0001810600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004145500000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0004160800000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0004160800000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0004160800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004123000000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0004131100000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0004131100000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0004131100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003418400000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0003411100000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0003411100000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0003411100000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000352600000000, -0.0000203600000000, -0.0001396800000000 ] - [ 0.0000352600000000, -0.0000203600000000, -0.0001396800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001975800000000 ] - [ 0.0000000000000000, 0.0000407200000000, -0.0001396800000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0000295100000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0000295100000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0000295100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000289500000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0000006700000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0000006700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000001600000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0000006700000000 ] - [ 0.0000027400000000, -0.0000015800000000, 0.0005821700000000 ] - [ -0.0000027400000000, -0.0000015800000000, 0.0005821700000000 ] - [ 0.0000000000000000, 0.0000031600000000, 0.0005821700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005797400000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0001544600000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0001544600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001541300000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0001544600000000 ] - [ -0.0000046700000000, 0.0000027000000000, -0.0000301500000000 ] - [ 0.0000046700000000, 0.0000027000000000, -0.0000301500000000 ] - [ 0.0000000000000000, -0.0000053900000000, -0.0000301500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000300700000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0000710700000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0000710700000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0000710700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000707300000000 ] - [ -0.0000002300000000, -0.0000001300000000, -0.0002300800000000 ] - [ 0.0000002300000000, -0.0000001300000000, -0.0002300800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002300000000000 ] - [ 0.0000000000000000, 0.0000002700000000, -0.0002300800000000 ] - [ -0.0080240500000000, 0.0046326900000000, -0.0090487600000000 ] - [ 0.0080240500000000, 0.0046326900000000, -0.0090487600000000 ] - [ 0.0000000000000000, -0.0092653700000000, -0.0090487600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029420300000000 ] - [ 0.0000023100000000, 0.0000013300000000, 0.0001402200000000 ] - [ -0.0000023100000000, 0.0000013300000000, 0.0001402200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001906300000000 ] - [ 0.0000000000000000, -0.0000026700000000, 0.0001402200000000 ] - [ 0.0006134800000000, -0.0003541900000000, -0.0007442800000000 ] - [ -0.0006134800000000, -0.0003541900000000, -0.0007442800000000 ] - [ 0.0000000000000000, 0.0007083800000000, -0.0007442800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000248900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000032500000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0000048600000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0000048600000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0000048600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000724900000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0000794000000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0000794000000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0000794000000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0004943800000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0004943800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004941700000000 ] - [ 0.0000000000000000, 0.0000002200000000, -0.0004943800000000 ] - [ -0.0000009000000000, -0.0000005200000000, -0.0002854300000000 ] - [ 0.0000009000000000, -0.0000005200000000, -0.0002854300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002838300000000 ] - [ 0.0000000000000000, 0.0000010400000000, -0.0002854300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006515200000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0006580900000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0006580900000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0006580900000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0003332000000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0003332000000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0003332000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003330500000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0004476900000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0004476900000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0004476900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004476200000000 ] - [ -0.0035296200000000, -0.0020378300000000, -0.0037717200000000 ] - [ 0.0035296200000000, -0.0020378300000000, -0.0037717200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009997200000000 ] - [ 0.0000000000000000, 0.0040756500000000, -0.0037717200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004390300000000 ] - [ 0.0000000000000000, 0.0000356000000000, 0.0003003500000000 ] - [ -0.0000308300000000, -0.0000178000000000, 0.0003003500000000 ] - [ 0.0000308300000000, -0.0000178000000000, 0.0003003500000000 ] - [ -0.0000027100000000, -0.0000015600000000, -0.0003775800000000 ] - [ 0.0000027100000000, -0.0000015600000000, -0.0003775800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003686600000000 ] - [ 0.0000000000000000, 0.0000031300000000, -0.0003775800000000 ] - [ 0.0000320600000000, -0.0000185100000000, -0.0002404000000000 ] - [ -0.0000320600000000, -0.0000185100000000, -0.0002404000000000 ] - [ 0.0000000000000000, 0.0000370200000000, -0.0002404000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001823200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001386600000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001393700000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0001393700000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0001393700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0376622600000000 ] - [ 0.0000000000000000, -0.0001795500000000, 0.0021940000000000 ] - [ 0.0001554900000000, 0.0000897700000000, 0.0021940000000000 ] - [ -0.0001554900000000, 0.0000897700000000, 0.0021940000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003408600000000 ] - [ 0.0000000000000000, 0.0001914400000000, 0.0002044400000000 ] - [ -0.0001657900000000, -0.0000957200000000, 0.0002044400000000 ] - [ 0.0001657900000000, -0.0000957200000000, 0.0002044400000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0006866600000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0006866600000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0006866600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006864600000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0003049100000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0003049100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003045100000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0003049100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002879100000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0002864000000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0002864000000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0002864000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002845100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002836900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002836900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002836900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002113200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002121100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002121100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002121100000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0056069500000000, 0.0030906300000000, 0.0057922100000000 ] - [ 0.0058690100000000, -0.0032886300000000, -0.0063063200000000 ] - [ -0.0009372400000000, -0.0000065200000000, -0.0001147200000000 ] - [ 0.0002144900000000, -0.0000150100000000, -0.0001108100000000 ] - [ -0.0000001500000000, 0.0000001500000000, -0.0000967700000000 ] - [ -0.0000001100000000, -0.0000001900000000, -0.0000966800000000 ] - [ 0.0000001900000000, 0.0000000500000000, -0.0000967100000000 ] - [ 0.0000004500000000, 0.0000000100000000, -0.0000967100000000 ] - [ 0.0000000300000000, -0.0000001600000000, -0.0001258900000000 ] - [ -0.0000001000000000, 0.0000000000000000, -0.0001257600000000 ] - [ 0.0000001900000000, -0.0000000300000000, -0.0001258300000000 ] - [ 0.0000001100000000, -0.0000000900000000, -0.0001258600000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0004545700000000 ] - [ 0.0000000600000000, -0.0000002800000000, 0.0004546000000000 ] - [ 0.0000003900000000, -0.0000000700000000, 0.0004545900000000 ] - [ 0.0000007200000000, -0.0000000800000000, 0.0004545500000000 ] - [ 0.0000002000000000, 0.0000004400000000, 0.0000273800000000 ] - [ 0.0000001900000000, -0.0000003600000000, 0.0000277000000000 ] - [ -0.0000005300000000, -0.0000000200000000, 0.0000275300000000 ] - [ -0.0000005400000000, 0.0000000000000000, 0.0000275500000000 ] - [ 0.0000035900000000, -0.0000312300000000, -0.0001678200000000 ] - [ 0.0000052500000000, 0.0000300900000000, -0.0001418100000000 ] - [ -0.0000486800000000, -0.0000000200000000, -0.0001556600000000 ] - [ -0.0001471900000000, 0.0000027200000000, -0.0001548800000000 ] - [ -0.0000000300000000, 0.0000000000000000, -0.0001961900000000 ] - [ -0.0000000600000000, -0.0000001500000000, -0.0001965600000000 ] - [ 0.0000000600000000, -0.0000000500000000, -0.0001963400000000 ] - [ 0.0000004900000000, -0.0000000400000000, -0.0001963700000000 ] - [ 0.0000007500000000, 0.0000006100000000, -0.0003566100000000 ] - [ 0.0000008100000000, -0.0000005900000000, -0.0003547700000000 ] - [ -0.0000009400000000, -0.0000000200000000, -0.0003556700000000 ] - [ -0.0000002100000000, 0.0000000000000000, -0.0003557200000000 ] - [ -0.0000040800000000, -0.0000984100000000, -0.0000595600000000 ] - [ -0.0000040100000000, 0.0000981300000000, 0.0000808200000000 ] - [ -0.0001742200000000, -0.0000000700000000, 0.0000106000000000 ] - [ 0.0002039600000000, 0.0000000200000000, 0.0000105600000000 ] - [ -0.0000001600000000, -0.0000011800000000, 0.0000253900000000 ] - [ -0.0000001400000000, 0.0000012000000000, 0.0000248600000000 ] - [ -0.0000021700000000, -0.0000000200000000, 0.0000251100000000 ] - [ 0.0000019300000000, 0.0000000000000000, 0.0000251300000000 ] - [ 0.0018098600000000, -0.0022071100000000, 0.0033454900000000 ] - [ 0.0018065800000000, 0.0022290500000000, -0.0036152700000000 ] - [ -0.0020335400000000, 0.0000065900000000, -0.0001147200000000 ] - [ -0.0007422100000000, 0.0000046100000000, -0.0001197200000000 ] - [ 0.0000017300000000, 0.0000001100000000, 0.0000616200000000 ] - [ -0.0000008100000000, 0.0000001600000000, 0.0000616200000000 ] - [ -0.0000003600000000, 0.0000004100000000, 0.0000614600000000 ] - [ -0.0000003100000000, -0.0000001400000000, 0.0000618200000000 ] - [ 0.0000287100000000, 0.0000001800000000, 0.0001433800000000 ] - [ -0.0000062700000000, 0.0000005500000000, 0.0001440400000000 ] - [ -0.0000458800000000, -0.0000238100000000, 0.0001744200000000 ] - [ -0.0000469300000000, 0.0000225200000000, 0.0001125300000000 ] - [ -0.0000002900000000, 0.0000000700000000, -0.0004333800000000 ] - [ -0.0000002700000000, 0.0000005100000000, -0.0004333000000000 ] - [ 0.0000001200000000, 0.0000002900000000, -0.0004333600000000 ] - [ 0.0000000800000000, 0.0000003200000000, -0.0004333400000000 ] - [ 0.0000001200000000, 0.0000003900000000, -0.0002236600000000 ] - [ 0.0000001400000000, -0.0000001700000000, -0.0002239800000000 ] - [ -0.0000007000000000, 0.0000001100000000, -0.0002238800000000 ] - [ -0.0000003500000000, 0.0000001200000000, -0.0002238700000000 ] - [ 0.0000001600000000, -0.0000001000000000, 0.0007223400000000 ] - [ 0.0000005000000000, -0.0000001300000000, 0.0007223400000000 ] - [ 0.0000001300000000, -0.0000003700000000, 0.0007224600000000 ] - [ 0.0000001200000000, 0.0000000900000000, 0.0007222600000000 ] - [ 0.0000007000000000, -0.0000001900000000, -0.0002727000000000 ] - [ 0.0000007200000000, 0.0000000600000000, -0.0002725000000000 ] - [ 0.0000004800000000, -0.0000000500000000, -0.0002726100000000 ] - [ 0.0000001400000000, -0.0000000400000000, -0.0002726000000000 ] - [ 0.0000008000000000, -0.0000009200000000, -0.0003879100000000 ] - [ 0.0000008000000000, 0.0000006800000000, -0.0003875400000000 ] - [ -0.0000005600000000, -0.0000001400000000, -0.0003878400000000 ] - [ -0.0000020500000000, -0.0000001000000000, -0.0003877500000000 ] - [ 0.0000080100000000, 0.0000306900000000, -0.0000612200000000 ] - [ 0.0000080800000000, -0.0000302500000000, 0.0000680600000000 ] - [ 0.0000284100000000, 0.0000001200000000, 0.0000035100000000 ] - [ -0.0000447400000000, 0.0000001900000000, 0.0000036000000000 ] - [ 0.0000015100000000, 0.0000001300000000, 0.0004128700000000 ] - [ -0.0000008100000000, 0.0000001400000000, 0.0004128400000000 ] - [ -0.0000003200000000, 0.0000004300000000, 0.0004126100000000 ] - [ -0.0000003000000000, -0.0000001400000000, 0.0004131200000000 ] - [ 0.0004633700000000, 0.0002752600000000, -0.0007926800000000 ] - [ 0.0004695800000000, -0.0002811000000000, 0.0001745500000000 ] - [ -0.0000226400000000, 0.0000000800000000, -0.0003154500000000 ] - [ -0.0000153400000000, -0.0000035700000000, -0.0003190100000000 ] - [ 0.0000000300000000, -0.0000003200000000, -0.0001648600000000 ] - [ 0.0000002900000000, 0.0000000700000000, -0.0001681100000000 ] - [ -0.0000003300000000, -0.0000000900000000, -0.0001664000000000 ] - [ 0.0000009400000000, -0.0000000800000000, -0.0001663700000000 ] - [ 0.0000000700000000, -0.0000001300000000, 0.0002052700000000 ] - [ 0.0000004500000000, -0.0000001100000000, 0.0002052000000000 ] - [ 0.0000001100000000, -0.0000003100000000, 0.0002052500000000 ] - [ 0.0000001400000000, 0.0000000700000000, 0.0002052700000000 ] - [ 0.0000288600000000, -0.0000000400000000, 0.0004777000000000 ] - [ -0.0000063500000000, 0.0000000300000000, 0.0004779800000000 ] - [ -0.0000463200000000, -0.0000230500000000, 0.0006457500000000 ] - [ -0.0000460900000000, 0.0000229800000000, 0.0003097700000000 ] - [ -0.0269136900000000, 0.0002006100000000, 0.0005869500000000 ] - [ 0.0107439700000000, 0.0000051900000000, 0.0003203400000000 ] - [ 0.0019945000000000, -0.0050598100000000, 0.0004748500000000 ] - [ 0.0019848000000000, 0.0050483100000000, 0.0001571000000000 ] - [ 0.0000000700000000, -0.0000000200000000, -0.0006258600000000 ] - [ 0.0000001300000000, -0.0000004600000000, -0.0006258400000000 ] - [ 0.0000004800000000, -0.0000002700000000, -0.0006258700000000 ] - [ 0.0000005000000000, -0.0000002400000000, -0.0006259000000000 ] - [ -0.0000005500000000, 0.0000000000000000, -0.0002450600000000 ] - [ -0.0000005700000000, 0.0000003000000000, -0.0002448300000000 ] - [ -0.0000001300000000, 0.0000001600000000, -0.0002449500000000 ] - [ -0.0000003200000000, 0.0000001600000000, -0.0002449300000000 ] - [ 0.0000007100000000, -0.0000001100000000, 0.0003515600000000 ] - [ 0.0000002400000000, -0.0000001200000000, 0.0003517200000000 ] - [ 0.0000007400000000, 0.0000001600000000, 0.0003515800000000 ] - [ 0.0000007300000000, -0.0000004300000000, 0.0003515900000000 ] - [ 0.0000001900000000, 0.0000001200000000, 0.0003493000000000 ] - [ -0.0000001600000000, 0.0000001500000000, 0.0003492600000000 ] - [ 0.0000004400000000, 0.0000004900000000, 0.0003492800000000 ] - [ 0.0000004700000000, -0.0000002100000000, 0.0003492300000000 ] - [ -0.0000009400000000, 0.0000001500000000, 0.0002780000000000 ] - [ 0.0000001700000000, 0.0000001400000000, 0.0002780500000000 ] - [ 0.0000004500000000, 0.0000002800000000, 0.0002781400000000 ] - [ 0.0000004500000000, -0.0000000400000000, 0.0002780200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0077834800000000, 0.0044937900000000, 0.0088448600000000 ] - [ -0.0077834800000000, 0.0044937900000000, 0.0088448600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028240500000000 ] - [ 0.0000000000000000, -0.0089875900000000, 0.0088448600000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0002241400000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0002241400000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0002241400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002236900000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0002523400000000 ] - [ 0.0000000600000000, -0.0000000400000000, -0.0002523400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002520700000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0002523400000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0003280700000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0003280700000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0003280700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003286200000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0000996600000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0000996600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001000200000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0000996600000000 ] - [ 0.0000367900000000, -0.0000212400000000, -0.0001330900000000 ] - [ -0.0000367900000000, -0.0000212400000000, -0.0001330900000000 ] - [ 0.0000000000000000, 0.0000424800000000, -0.0001330900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004796200000000 ] - [ 0.0000002900000000, -0.0000001700000000, -0.0003229200000000 ] - [ -0.0000002900000000, -0.0000001700000000, -0.0003229200000000 ] - [ 0.0000000000000000, 0.0000003300000000, -0.0003229200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003230700000000 ] - [ 0.0000048500000000, 0.0000028000000000, -0.0004817900000000 ] - [ -0.0000048500000000, 0.0000028000000000, -0.0004817900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004819000000000 ] - [ 0.0000000000000000, -0.0000056000000000, -0.0004817900000000 ] - [ -0.0000024000000000, 0.0000013800000000, -0.0001059300000000 ] - [ 0.0000024000000000, 0.0000013800000000, -0.0001059300000000 ] - [ 0.0000000000000000, -0.0000027700000000, -0.0001059300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001558800000000 ] - [ -0.0000027400000000, -0.0000015800000000, -0.0001020100000000 ] - [ 0.0000027400000000, -0.0000015800000000, -0.0001020100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000996100000000 ] - [ 0.0000000000000000, 0.0000031700000000, -0.0001020100000000 ] - [ 0.0034780300000000, -0.0020080400000000, 0.0035935000000000 ] - [ -0.0034780300000000, -0.0020080400000000, 0.0035935000000000 ] - [ 0.0000000000000000, 0.0040160900000000, 0.0035935000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011148600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001307400000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0001236400000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0001236400000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0001236400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001152800000000 ] - [ 0.0000000000000000, 0.0001969400000000, 0.0002557400000000 ] - [ -0.0001705500000000, -0.0000984700000000, 0.0002557400000000 ] - [ 0.0001705500000000, -0.0000984700000000, 0.0002557400000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0003704700000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0003704700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003707300000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0003704700000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0001597600000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0001597600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001601200000000 ] - [ 0.0000000000000000, -0.0000001800000000, -0.0001597600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007848800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007863200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007863200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007863200000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0002095500000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0002095500000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0002095500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002099400000000 ] - [ 0.0000027400000000, -0.0000015800000000, -0.0003222600000000 ] - [ -0.0000027400000000, -0.0000015800000000, -0.0003222600000000 ] - [ 0.0000000000000000, 0.0000031600000000, -0.0003222600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003315000000000 ] - [ -0.0000318200000000, -0.0000183700000000, 0.0000794800000000 ] - [ 0.0000318200000000, -0.0000183700000000, 0.0000794800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000217400000000 ] - [ 0.0000000000000000, 0.0000367500000000, 0.0000794800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004818700000000 ] - [ 0.0000000000000000, 0.0000002600000000, 0.0004753600000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0004753600000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0004753600000000 ] - [ -0.0006357600000000, -0.0003670600000000, 0.0003345400000000 ] - [ 0.0006357600000000, -0.0003670600000000, 0.0003345400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004132000000000 ] - [ 0.0000000000000000, 0.0007341100000000, 0.0003345400000000 ] - [ 0.0000009000000000, -0.0000005200000000, -0.0001032700000000 ] - [ -0.0000009000000000, -0.0000005200000000, -0.0001032700000000 ] - [ 0.0000000000000000, 0.0000010400000000, -0.0001032700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001048400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002678600000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0002694300000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0002694300000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0002694300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004512100000000 ] - [ 0.0000000000000000, 0.0000356800000000, 0.0005889800000000 ] - [ -0.0000309000000000, -0.0000178400000000, 0.0005889800000000 ] - [ 0.0000309000000000, -0.0000178400000000, 0.0005889800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0364437600000000 ] - [ 0.0000000000000000, -0.0001873100000000, -0.0014091500000000 ] - [ 0.0001622100000000, 0.0000936500000000, -0.0014091500000000 ] - [ -0.0001622100000000, 0.0000936500000000, -0.0014091500000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0005617500000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0005617500000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0005617500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005620500000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0001817400000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0001817400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001817500000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0001817400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004164500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004156400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004156400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004156400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004138600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004131400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004131400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004131400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003407200000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0003415600000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0003415600000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0003415600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0080244400000000, -0.0046329100000000, -0.0091796800000000 ] - [ 0.0080244400000000, -0.0046329100000000, -0.0091796800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030729800000000 ] - [ 0.0000000000000000, 0.0092658300000000, -0.0091796800000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0000295200000000 ] - [ -0.0000001300000000, -0.0000000700000000, 0.0000295200000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0000295200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000289600000000 ] - [ 0.0000000600000000, 0.0000000400000000, 0.0000005700000000 ] - [ -0.0000000600000000, 0.0000000400000000, 0.0000005700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000003300000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0000005700000000 ] - [ 0.0000000800000000, -0.0000000400000000, 0.0005816400000000 ] - [ -0.0000000800000000, -0.0000000400000000, 0.0005816400000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0005816400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005810800000000 ] - [ 0.0000001500000000, 0.0000000900000000, 0.0001544700000000 ] - [ -0.0000001500000000, 0.0000000900000000, 0.0001544700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001548400000000 ] - [ 0.0000000000000000, -0.0000001800000000, 0.0001544700000000 ] - [ -0.0000351400000000, 0.0000202900000000, -0.0001748400000000 ] - [ 0.0000351400000000, 0.0000202900000000, -0.0001748400000000 ] - [ 0.0000000000000000, -0.0000405800000000, -0.0001748400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001627900000000 ] - [ -0.0000001900000000, 0.0000001100000000, -0.0000714800000000 ] - [ 0.0000001900000000, 0.0000001100000000, -0.0000714800000000 ] - [ 0.0000000000000000, -0.0000002200000000, -0.0000714800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000714100000000 ] - [ -0.0000047300000000, -0.0000027300000000, -0.0002303700000000 ] - [ 0.0000047300000000, -0.0000027300000000, -0.0002303700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002302300000000 ] - [ 0.0000000000000000, 0.0000054700000000, -0.0002303700000000 ] - [ 0.0000023000000000, -0.0000013300000000, 0.0001263400000000 ] - [ -0.0000023000000000, -0.0000013300000000, 0.0001263400000000 ] - [ 0.0000000000000000, 0.0000026500000000, 0.0001263400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001767900000000 ] - [ 0.0000027500000000, 0.0000015900000000, 0.0001507100000000 ] - [ -0.0000027500000000, 0.0000015900000000, 0.0001507100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001482800000000 ] - [ 0.0000000000000000, -0.0000031700000000, 0.0001507100000000 ] - [ -0.0035295500000000, 0.0020377800000000, -0.0038959800000000 ] - [ 0.0035295500000000, 0.0020377800000000, -0.0038959800000000 ] - [ 0.0000000000000000, -0.0040755700000000, -0.0038959800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008753000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000097400000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0000028400000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0000028400000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0000028400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001673700000000 ] - [ 0.0000000000000000, -0.0001917900000000, 0.0000307100000000 ] - [ 0.0001661000000000, 0.0000959000000000, 0.0000307100000000 ] - [ -0.0001661000000000, 0.0000959000000000, 0.0000307100000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0004943300000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0004943300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004941300000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0004943300000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0002854000000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0002854000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002851000000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0002854000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006574700000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0006559700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006559700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006559700000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0003334900000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0003334900000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0003334900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003330900000000 ] - [ -0.0000027100000000, 0.0000015600000000, -0.0004502200000000 ] - [ 0.0000027100000000, 0.0000015600000000, -0.0004502200000000 ] - [ 0.0000000000000000, -0.0000031300000000, -0.0004502200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004412700000000 ] - [ 0.0000320800000000, 0.0000185200000000, -0.0000705400000000 ] - [ -0.0000320800000000, 0.0000185200000000, -0.0000705400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000124400000000 ] - [ 0.0000000000000000, -0.0000370400000000, -0.0000705400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003428700000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0003494100000000 ] - [ 0.0000002200000000, 0.0000001300000000, 0.0003494100000000 ] - [ -0.0000002200000000, 0.0000001300000000, 0.0003494100000000 ] - [ 0.0006157200000000, 0.0003554900000000, -0.0009403800000000 ] - [ -0.0006157200000000, 0.0003554900000000, -0.0009403800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002185900000000 ] - [ 0.0000000000000000, -0.0007109800000000, -0.0009403800000000 ] - [ -0.0000009100000000, 0.0000005200000000, -0.0002275000000000 ] - [ 0.0000009100000000, 0.0000005200000000, -0.0002275000000000 ] - [ 0.0000000000000000, -0.0000010500000000, -0.0002275000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002259000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001403900000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0001387600000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0001387600000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0001387600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005033600000000 ] - [ 0.0000000000000000, -0.0000356200000000, 0.0003646100000000 ] - [ 0.0000308500000000, 0.0000178100000000, 0.0003646100000000 ] - [ -0.0000308500000000, 0.0000178100000000, 0.0003646100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0375151300000000 ] - [ 0.0000000000000000, 0.0001794900000000, 0.0020325500000000 ] - [ -0.0001554400000000, -0.0000897400000000, 0.0020325500000000 ] - [ 0.0001554400000000, -0.0000897400000000, 0.0020325500000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0006866600000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0006866600000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0006866600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006863700000000 ] - [ 0.0000000600000000, 0.0000000400000000, -0.0003045200000000 ] - [ -0.0000000600000000, 0.0000000400000000, -0.0003045200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003044700000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0003045200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002862200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002870200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002870200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002870200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002832100000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0002839000000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0002839000000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0002839000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002124900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002116800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002116800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002116800000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000000300000000, 0.0000000300000000, -0.0001196900000000 ] - [ 0.0000002500000000, 0.0000000200000000, -0.0001196900000000 ] - [ -0.0000000800000000, 0.0000000200000000, -0.0001195800000000 ] - [ -0.0000000300000000, -0.0000001100000000, -0.0001197900000000 ] - [ 0.0000075200000000, -0.0000001800000000, -0.0000963600000000 ] - [ 0.0000063500000000, 0.0000001000000000, -0.0000961100000000 ] - [ -0.0000211700000000, -0.0000156100000000, -0.0000470400000000 ] - [ -0.0000207300000000, 0.0000158800000000, -0.0001456800000000 ] - [ 0.0002268300000000, 0.0000131200000000, -0.0001338800000000 ] - [ -0.0009406100000000, 0.0000061200000000, -0.0001307200000000 ] - [ 0.0057123300000000, -0.0031436100000000, -0.0061506200000000 ] - [ 0.0059730700000000, 0.0033422900000000, 0.0061753200000000 ] - [ -0.0000024500000000, -0.0000001000000000, 0.0004550700000000 ] - [ 0.0000031900000000, -0.0000001300000000, 0.0004550700000000 ] - [ 0.0000001400000000, -0.0000018700000000, 0.0004532300000000 ] - [ 0.0000000500000000, 0.0000017100000000, 0.0004568800000000 ] - [ -0.0000247300000000, 0.0000003400000000, 0.0000270300000000 ] - [ -0.0002373000000000, 0.0000000000000000, 0.0000280000000000 ] - [ -0.0000042400000000, -0.0000115700000000, 0.0000291000000000 ] - [ -0.0000053400000000, 0.0000115000000000, 0.0000257000000000 ] - [ -0.0000002300000000, -0.0000000100000000, -0.0001548500000000 ] - [ 0.0000000700000000, -0.0000000300000000, -0.0001548800000000 ] - [ 0.0000009300000000, 0.0000004000000000, -0.0001548300000000 ] - [ 0.0000009200000000, -0.0000005600000000, -0.0001548500000000 ] - [ 0.0000011900000000, -0.0000000400000000, -0.0001960100000000 ] - [ -0.0000017900000000, -0.0000000500000000, -0.0001960400000000 ] - [ 0.0000001400000000, 0.0000010400000000, -0.0001955800000000 ] - [ 0.0000001900000000, -0.0000011800000000, -0.0001963800000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0003552500000000 ] - [ 0.0000003600000000, -0.0000000300000000, -0.0003551900000000 ] - [ -0.0000001300000000, 0.0000001000000000, -0.0003554300000000 ] - [ -0.0000001000000000, -0.0000000700000000, -0.0003549800000000 ] - [ -0.0000006300000000, -0.0000000700000000, 0.0000110700000000 ] - [ 0.0000004100000000, -0.0000000700000000, 0.0000110400000000 ] - [ -0.0000001600000000, -0.0000004200000000, 0.0000110200000000 ] - [ -0.0000001700000000, 0.0000002800000000, 0.0000110500000000 ] - [ 0.0000002600000000, 0.0000000100000000, 0.0000254700000000 ] - [ 0.0000006700000000, -0.0000000100000000, 0.0000255100000000 ] - [ 0.0000001000000000, 0.0000001300000000, 0.0000255400000000 ] - [ 0.0000000300000000, -0.0000001400000000, 0.0000254300000000 ] - [ -0.0000003800000000, -0.0000001100000000, -0.0001213500000000 ] - [ 0.0000007600000000, -0.0000001100000000, -0.0001213700000000 ] - [ 0.0000010000000000, 0.0000000300000000, -0.0001213700000000 ] - [ 0.0000010200000000, -0.0000002500000000, -0.0001213600000000 ] - [ -0.0000005800000000, 0.0000002900000000, 0.0000612900000000 ] - [ -0.0000005700000000, 0.0000000000000000, 0.0000614900000000 ] - [ -0.0000003100000000, 0.0000001200000000, 0.0000614300000000 ] - [ -0.0000001100000000, 0.0000001400000000, 0.0000614200000000 ] - [ 0.0000005300000000, -0.0000002900000000, 0.0001433600000000 ] - [ 0.0000005500000000, 0.0000000200000000, 0.0001433300000000 ] - [ 0.0000002700000000, -0.0000001300000000, 0.0001433000000000 ] - [ 0.0000000100000000, -0.0000001400000000, 0.0001432800000000 ] - [ -0.0000070300000000, 0.0000002100000000, -0.0004332400000000 ] - [ 0.0001248400000000, 0.0000000900000000, -0.0004338800000000 ] - [ -0.0000160100000000, 0.0000053800000000, -0.0004211500000000 ] - [ -0.0000159700000000, -0.0000049500000000, -0.0004459300000000 ] - [ 0.0000002400000000, 0.0000001100000000, -0.0002240800000000 ] - [ -0.0000010500000000, 0.0000001200000000, -0.0002240600000000 ] - [ -0.0000005400000000, 0.0000005700000000, -0.0002202100000000 ] - [ -0.0000005300000000, -0.0000003400000000, -0.0002280400000000 ] - [ 0.0000000900000000, 0.0000010300000000, 0.0007218300000000 ] - [ -0.0000001500000000, -0.0000012100000000, 0.0007225600000000 ] - [ 0.0000017200000000, -0.0000001500000000, 0.0007221600000000 ] - [ -0.0000014400000000, -0.0000001300000000, 0.0007221500000000 ] - [ 0.0000338600000000, 0.0000000900000000, -0.0002727100000000 ] - [ 0.0000288300000000, 0.0000004300000000, -0.0002727400000000 ] - [ -0.0000475100000000, -0.0000444900000000, -0.0003161800000000 ] - [ -0.0000470800000000, 0.0000433900000000, -0.0002301200000000 ] - [ 0.0000001500000000, -0.0000001200000000, -0.0003879600000000 ] - [ 0.0000006100000000, -0.0000001100000000, -0.0003879800000000 ] - [ 0.0000002700000000, -0.0000003300000000, -0.0003880200000000 ] - [ 0.0000002500000000, 0.0000000800000000, -0.0003879600000000 ] - [ -0.0000007500000000, 0.0000001700000000, 0.0000033800000000 ] - [ -0.0000002900000000, 0.0000001700000000, 0.0000032300000000 ] - [ -0.0000005000000000, 0.0000000200000000, 0.0000034200000000 ] - [ -0.0000005000000000, 0.0000003100000000, 0.0000032600000000 ] - [ 0.0000001300000000, -0.0000001100000000, 0.0004127800000000 ] - [ 0.0000001200000000, 0.0000003800000000, 0.0004125500000000 ] - [ -0.0000002900000000, 0.0000001400000000, 0.0004126700000000 ] - [ -0.0000005700000000, 0.0000001400000000, 0.0004126600000000 ] - [ -0.0000008400000000, 0.0000001800000000, -0.0003153200000000 ] - [ -0.0000004700000000, 0.0000001700000000, -0.0003153600000000 ] - [ -0.0000005300000000, -0.0000000100000000, -0.0003153100000000 ] - [ -0.0000005300000000, 0.0000003600000000, -0.0003153300000000 ] - [ 0.0000002500000000, -0.0000001100000000, -0.0001665400000000 ] - [ 0.0000006400000000, -0.0000001100000000, -0.0001665800000000 ] - [ 0.0000002500000000, -0.0000003100000000, -0.0001666500000000 ] - [ 0.0000002500000000, 0.0000001400000000, -0.0001664000000000 ] - [ 0.0000003900000000, -0.0000010400000000, 0.0002047000000000 ] - [ 0.0000003800000000, 0.0000007900000000, 0.0002055200000000 ] - [ -0.0000012100000000, -0.0000001100000000, 0.0002050700000000 ] - [ -0.0000021800000000, -0.0000001200000000, 0.0002051300000000 ] - [ 0.0000001200000000, 0.0000000600000000, 0.0004775200000000 ] - [ 0.0000001200000000, -0.0000003400000000, 0.0004774100000000 ] - [ 0.0000004400000000, -0.0000001200000000, 0.0004774700000000 ] - [ 0.0000004600000000, -0.0000001200000000, 0.0004774600000000 ] - [ -0.0000003700000000, 0.0000003300000000, 0.0003166400000000 ] - [ -0.0000003600000000, -0.0000000800000000, 0.0003167500000000 ] - [ -0.0000000200000000, 0.0000001500000000, 0.0003166900000000 ] - [ 0.0000000300000000, 0.0000001600000000, 0.0003167600000000 ] - [ -0.0273705000000000, -0.0001856800000000, -0.0008892000000000 ] - [ 0.0106463800000000, -0.0000059600000000, -0.0006296000000000 ] - [ 0.0019815000000000, -0.0049933700000000, -0.0005052100000000 ] - [ 0.0019916500000000, 0.0050056300000000, -0.0007460000000000 ] - [ 0.0000003500000000, 0.0000001600000000, -0.0002451200000000 ] - [ -0.0000009700000000, 0.0000001700000000, -0.0002450900000000 ] - [ -0.0000004700000000, 0.0000006300000000, -0.0002441900000000 ] - [ -0.0000005100000000, -0.0000003400000000, -0.0002460200000000 ] - [ 0.0000086400000000, -0.0000297400000000, 0.0003191700000000 ] - [ 0.0000084200000000, 0.0000296400000000, 0.0003835600000000 ] - [ -0.0000429000000000, -0.0000001400000000, 0.0003513100000000 ] - [ 0.0000282500000000, -0.0000002300000000, 0.0003513300000000 ] - [ 0.0006085500000000, -0.0003526300000000, -0.0002554000000000 ] - [ 0.0006027600000000, 0.0003474200000000, 0.0009402600000000 ] - [ -0.0000005800000000, -0.0000001200000000, 0.0003496300000000 ] - [ -0.0000160100000000, -0.0000000500000000, 0.0003499400000000 ] - [ 0.0018031800000000, -0.0022320500000000, 0.0037940200000000 ] - [ 0.0018080200000000, 0.0022096800000000, -0.0032115800000000 ] - [ -0.0020409600000000, -0.0000056900000000, 0.0002722400000000 ] - [ -0.0007398200000000, -0.0000049100000000, 0.0002763700000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000300000000, -0.0002454100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002451500000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0002454100000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0002454100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000998600000000 ] - [ 0.0000000000000000, -0.0001842600000000, -0.0002687100000000 ] - [ 0.0001595800000000, 0.0000921300000000, -0.0002687100000000 ] - [ -0.0001595800000000, 0.0000921300000000, -0.0002687100000000 ] - [ 0.0000000000000000, -0.0093122700000000, 0.0089575100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028241500000000 ] - [ -0.0080646600000000, 0.0046561300000000, 0.0089575100000000 ] - [ 0.0080646600000000, 0.0046561300000000, 0.0089575100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003306800000000 ] - [ 0.0000000000000000, 0.0000026600000000, 0.0003312300000000 ] - [ -0.0000023000000000, -0.0000013300000000, 0.0003312300000000 ] - [ 0.0000023000000000, -0.0000013300000000, 0.0003312300000000 ] - [ 0.0000000000000000, -0.0000524600000000, 0.0000426300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002879700000000 ] - [ -0.0000454300000000, 0.0000262300000000, 0.0000426300000000 ] - [ 0.0000454300000000, 0.0000262300000000, 0.0000426300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002809200000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0002802800000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0002802800000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0002802800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003155500000000 ] - [ 0.0000000000000000, -0.0000124200000000, -0.0003238700000000 ] - [ 0.0000107600000000, 0.0000062100000000, -0.0003238700000000 ] - [ -0.0000107600000000, 0.0000062100000000, -0.0003238700000000 ] - [ 0.0000000000000000, -0.0000002100000000, -0.0004803000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004802300000000 ] - [ -0.0000001800000000, 0.0000001000000000, -0.0004803000000000 ] - [ 0.0000001800000000, 0.0000001000000000, -0.0004803000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001145100000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0001143300000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0001143300000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0001143300000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0001005200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001000800000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0001005200000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0001005200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000577800000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0000569900000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0000569900000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0000569900000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0001219400000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0001219400000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0001219400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001217800000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0002045900000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0002045900000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0002045900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002043200000000 ] - [ 0.0000000000000000, 0.0000005100000000, -0.0004569300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000710100000000 ] - [ 0.0000004500000000, -0.0000002600000000, -0.0004569300000000 ] - [ -0.0000004500000000, -0.0000002600000000, -0.0004569300000000 ] - [ 0.0000000000000000, -0.0000009700000000, -0.0001581600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001636700000000 ] - [ -0.0000008400000000, 0.0000004800000000, -0.0001581600000000 ] - [ 0.0000008400000000, 0.0000004800000000, -0.0001581600000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0007818700000000 ] - [ -0.0000001300000000, -0.0000000700000000, 0.0007818700000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0007818700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007842400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002953300000000 ] - [ 0.0000000000000000, -0.0001841100000000, -0.0001674300000000 ] - [ 0.0001594400000000, 0.0000920500000000, -0.0001674300000000 ] - [ -0.0001594400000000, 0.0000920500000000, -0.0001674300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003247300000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0003230200000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0003230200000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0003230200000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0000670100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000667600000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0000670100000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0000670100000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0004746900000000 ] - [ -0.0000001300000000, -0.0000000700000000, 0.0004746900000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0004746900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004744200000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0002512000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002512600000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0002512000000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0002512000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001038500000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0001023000000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0001023000000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0001023000000000 ] - [ -0.0000008600000000, 0.0000004900000000, 0.0002600500000000 ] - [ 0.0000008600000000, 0.0000004900000000, 0.0002600500000000 ] - [ 0.0000000000000000, -0.0000009900000000, 0.0002600500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002884900000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0005388000000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0005388000000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0005388000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005386000000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0003780400000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0003780400000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0003780400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003777800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0377217000000000 ] - [ 0.0000000000000000, -0.0001354900000000, -0.0023909600000000 ] - [ 0.0001173400000000, 0.0000677500000000, -0.0023909600000000 ] - [ -0.0001173400000000, 0.0000677500000000, -0.0023909600000000 ] - [ 0.0000000000000000, -0.0000044700000000, -0.0001790900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001846300000000 ] - [ -0.0000038700000000, 0.0000022400000000, -0.0001790900000000 ] - [ 0.0000038700000000, 0.0000022400000000, -0.0001790900000000 ] - [ -0.0000649200000000, 0.0000374800000000, 0.0004264700000000 ] - [ 0.0000649200000000, 0.0000374800000000, 0.0004264700000000 ] - [ 0.0000000000000000, -0.0000749600000000, 0.0004264700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003681500000000 ] - [ -0.0005884000000000, 0.0003397100000000, 0.0009901000000000 ] - [ 0.0005884000000000, 0.0003397100000000, 0.0009901000000000 ] - [ 0.0000000000000000, -0.0006794200000000, 0.0009901000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002520900000000 ] - [ 0.0035012900000000, -0.0020214700000000, 0.0040525800000000 ] - [ -0.0035012900000000, -0.0020214700000000, 0.0040525800000000 ] - [ 0.0000000000000000, 0.0040429400000000, 0.0040525800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007172200000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000000300000000, 0.0000060900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000058000000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0000060900000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0000060900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000922900000000 ] - [ 0.0000000000000000, 0.0001830600000000, 0.0000758600000000 ] - [ -0.0001585400000000, -0.0000915300000000, 0.0000758600000000 ] - [ 0.0001585400000000, -0.0000915300000000, 0.0000758600000000 ] - [ 0.0000000000000000, 0.0090329800000000, -0.0091139300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030667700000000 ] - [ 0.0078227900000000, -0.0045164900000000, -0.0091139300000000 ] - [ -0.0078227900000000, -0.0045164900000000, -0.0091139300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005809300000000 ] - [ 0.0000000000000000, -0.0000027000000000, 0.0005807600000000 ] - [ 0.0000023400000000, 0.0000013500000000, 0.0005807600000000 ] - [ -0.0000023400000000, 0.0000013500000000, 0.0005807600000000 ] - [ 0.0000000000000000, 0.0000539200000000, 0.0000108000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003499200000000 ] - [ 0.0000467000000000, -0.0000269600000000, 0.0000108000000000 ] - [ -0.0000467000000000, -0.0000269600000000, 0.0000108000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000284800000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0000291600000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0000291600000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0000291600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000770400000000 ] - [ 0.0000000000000000, 0.0000127400000000, -0.0000683100000000 ] - [ -0.0000110300000000, -0.0000063700000000, -0.0000683100000000 ] - [ 0.0000110300000000, -0.0000063700000000, -0.0000683100000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0002296200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002297000000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0002296200000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0002296200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001372300000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001369300000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0001369300000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0001369300000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0001514000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001509800000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0001514000000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0001514000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001818700000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0001827000000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0001827000000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0001827000000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0000032000000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0000032000000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0000032000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000030800000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0000783600000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0000783600000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0000783600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000785700000000 ] - [ 0.0000000000000000, -0.0000003400000000, -0.0004087800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007932300000000 ] - [ -0.0000002900000000, 0.0000001700000000, -0.0004087800000000 ] - [ 0.0000002900000000, 0.0000001700000000, -0.0004087800000000 ] - [ 0.0000000000000000, 0.0000009500000000, -0.0002872700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002817300000000 ] - [ 0.0000008300000000, -0.0000004800000000, -0.0002872700000000 ] - [ -0.0000008300000000, -0.0000004800000000, -0.0002872700000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0006585700000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0006585700000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0006585700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006561900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002453200000000 ] - [ 0.0000000000000000, 0.0001890100000000, -0.0003771800000000 ] - [ -0.0001636800000000, -0.0000945000000000, -0.0003771800000000 ] - [ 0.0001636800000000, -0.0000945000000000, -0.0003771800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004479500000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0004495500000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0004495500000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0004495500000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0000579600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000577800000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0000579600000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0000579600000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0003480000000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0003480000000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0003480000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003482700000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0003762900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003761900000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0003762900000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0003762900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002269900000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0002284900000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002284900000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002284900000000 ] - [ 0.0000008900000000, -0.0000005100000000, 0.0001461600000000 ] - [ -0.0000008900000000, -0.0000005100000000, 0.0001461600000000 ] - [ 0.0000000000000000, 0.0000010300000000, 0.0001461600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001172000000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0004128100000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0004128100000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0004128100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004130500000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0002519700000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0002519700000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0002519700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002523100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0360417300000000 ] - [ 0.0000000000000000, 0.0001424000000000, 0.0011519000000000 ] - [ -0.0001233200000000, -0.0000712000000000, 0.0011519000000000 ] - [ 0.0001233200000000, -0.0000712000000000, 0.0011519000000000 ] - [ 0.0000000000000000, 0.0000045800000000, -0.0003072500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003015200000000 ] - [ 0.0000039600000000, -0.0000022900000000, -0.0003072500000000 ] - [ -0.0000039600000000, -0.0000022900000000, -0.0003072500000000 ] - [ 0.0000645200000000, -0.0000372500000000, 0.0002742400000000 ] - [ -0.0000645200000000, -0.0000372500000000, 0.0002742400000000 ] - [ 0.0000000000000000, 0.0000745000000000, 0.0002742400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003319500000000 ] - [ 0.0006079500000000, -0.0003510000000000, -0.0003161900000000 ] - [ -0.0006079500000000, -0.0003510000000000, -0.0003161900000000 ] - [ 0.0000000000000000, 0.0007020000000000, -0.0003161900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004467600000000 ] - [ -0.0034500700000000, 0.0019919000000000, -0.0034376300000000 ] - [ 0.0034500700000000, 0.0019919000000000, -0.0034376300000000 ] - [ 0.0000000000000000, -0.0039838000000000, -0.0034376300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012680500000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000001500000000, 0.0000000300000000, -0.0001196700000000 ] - [ 0.0000000700000000, 0.0000000200000000, -0.0001196800000000 ] - [ -0.0000003300000000, -0.0000002500000000, -0.0001196700000000 ] - [ -0.0000002700000000, 0.0000001600000000, -0.0001196700000000 ] - [ 0.0000002200000000, -0.0000000300000000, -0.0000963000000000 ] - [ 0.0000006900000000, 0.0000000000000000, -0.0000962900000000 ] - [ 0.0000000100000000, 0.0000001800000000, -0.0000963800000000 ] - [ 0.0000000700000000, -0.0000001300000000, -0.0000961900000000 ] - [ -0.0000025600000000, -0.0000000900000000, -0.0001253500000000 ] - [ 0.0000029700000000, -0.0000000600000000, -0.0001254000000000 ] - [ -0.0000001100000000, -0.0000018300000000, -0.0001235600000000 ] - [ -0.0000000500000000, 0.0000017100000000, -0.0001272500000000 ] - [ 0.0000001600000000, -0.0000001100000000, 0.0004551200000000 ] - [ 0.0000002800000000, -0.0000001300000000, 0.0004551200000000 ] - [ -0.0000001700000000, 0.0000001400000000, 0.0004550600000000 ] - [ -0.0000002400000000, -0.0000002800000000, 0.0004551400000000 ] - [ 0.0000077700000000, 0.0000002100000000, 0.0000280100000000 ] - [ 0.0000056900000000, -0.0000000600000000, 0.0000282500000000 ] - [ -0.0000210200000000, -0.0000156900000000, -0.0000214900000000 ] - [ -0.0000214900000000, 0.0000154400000000, 0.0000774700000000 ] - [ -0.0000014600000000, -0.0000000500000000, -0.0001548200000000 ] - [ 0.0000006200000000, -0.0000000600000000, -0.0001548600000000 ] - [ 0.0000007800000000, -0.0000013400000000, -0.0001557800000000 ] - [ 0.0000007900000000, 0.0000012400000000, -0.0001538700000000 ] - [ 0.0002303100000000, -0.0000132500000000, -0.0002045100000000 ] - [ -0.0009379100000000, -0.0000062400000000, -0.0002013600000000 ] - [ 0.0059782900000000, -0.0033434600000000, 0.0061077400000000 ] - [ 0.0057178500000000, 0.0031446600000000, -0.0062243700000000 ] - [ -0.0000291200000000, -0.0000000400000000, -0.0003559900000000 ] - [ -0.0000827100000000, 0.0000006700000000, -0.0003561000000000 ] - [ 0.0000176800000000, 0.0000574700000000, -0.0003661400000000 ] - [ 0.0000191600000000, -0.0000593100000000, -0.0003446800000000 ] - [ -0.0000005700000000, -0.0000000700000000, 0.0000111200000000 ] - [ -0.0000005800000000, -0.0000000800000000, 0.0000111000000000 ] - [ 0.0000002100000000, -0.0000005000000000, 0.0000109600000000 ] - [ 0.0000001900000000, 0.0000003700000000, 0.0000112100000000 ] - [ -0.0000003600000000, 0.0000000200000000, 0.0000254700000000 ] - [ -0.0000001900000000, -0.0000000100000000, 0.0000255000000000 ] - [ -0.0000001300000000, -0.0000000200000000, 0.0000254700000000 ] - [ -0.0000002200000000, 0.0000000100000000, 0.0000255000000000 ] - [ 0.0000000100000000, -0.0000001100000000, -0.0001211600000000 ] - [ 0.0000004800000000, -0.0000001200000000, -0.0001211500000000 ] - [ 0.0000002500000000, -0.0000002500000000, -0.0001211400000000 ] - [ 0.0000002500000000, 0.0000000300000000, -0.0001212000000000 ] - [ 0.0004700500000000, 0.0002823400000000, -0.0005730600000000 ] - [ 0.0004647600000000, -0.0002752200000000, 0.0006815600000000 ] - [ -0.0000226900000000, 0.0000006200000000, 0.0000620400000000 ] - [ -0.0000154400000000, 0.0000004500000000, 0.0000617700000000 ] - [ 0.0000006500000000, 0.0000007000000000, 0.0001459600000000 ] - [ 0.0000006800000000, -0.0000009700000000, 0.0001404700000000 ] - [ -0.0000022500000000, -0.0000001400000000, 0.0001432000000000 ] - [ -0.0000007800000000, -0.0000001300000000, 0.0001432000000000 ] - [ -0.0000002800000000, 0.0000002800000000, -0.0004334100000000 ] - [ 0.0000001000000000, 0.0000002900000000, -0.0004333600000000 ] - [ -0.0000002900000000, 0.0000000800000000, -0.0004332800000000 ] - [ -0.0000003000000000, 0.0000005400000000, -0.0004334900000000 ] - [ 0.0000001400000000, 0.0000001100000000, -0.0002238300000000 ] - [ -0.0000002500000000, 0.0000001100000000, -0.0002238500000000 ] - [ 0.0000001900000000, 0.0000003900000000, -0.0002239200000000 ] - [ 0.0000002000000000, -0.0000001500000000, -0.0002238900000000 ] - [ 0.0000000600000000, -0.0000002800000000, 0.0007219500000000 ] - [ 0.0000000500000000, 0.0000000500000000, 0.0007219400000000 ] - [ 0.0000004100000000, -0.0000001500000000, 0.0007219700000000 ] - [ 0.0000003600000000, -0.0000001200000000, 0.0007219800000000 ] - [ -0.0000059200000000, 0.0000000200000000, -0.0002724100000000 ] - [ 0.0001259900000000, 0.0000001200000000, -0.0002731300000000 ] - [ -0.0000150800000000, 0.0000053500000000, -0.0002846000000000 ] - [ -0.0000151500000000, -0.0000052700000000, -0.0002609100000000 ] - [ -0.0000057700000000, -0.0000000900000000, -0.0003880000000000 ] - [ 0.0001271000000000, -0.0000001600000000, -0.0003885400000000 ] - [ -0.0000151200000000, 0.0000053400000000, -0.0003871400000000 ] - [ -0.0000154500000000, -0.0000056700000000, -0.0003880000000000 ] - [ 0.0000001300000000, 0.0000001700000000, 0.0000035200000000 ] - [ -0.0000002000000000, 0.0000001700000000, 0.0000033900000000 ] - [ 0.0000004100000000, 0.0000005200000000, 0.0000034900000000 ] - [ 0.0000004100000000, -0.0000001800000000, 0.0000034800000000 ] - [ -0.0000004400000000, -0.0000000800000000, 0.0004125900000000 ] - [ -0.0000004500000000, 0.0000003600000000, 0.0004126200000000 ] - [ -0.0000000600000000, 0.0000001500000000, 0.0004126000000000 ] - [ -0.0000000600000000, 0.0000001400000000, 0.0004125900000000 ] - [ 0.0000021800000000, 0.0000001800000000, -0.0003151200000000 ] - [ -0.0000009100000000, 0.0000001800000000, -0.0003151500000000 ] - [ -0.0000003000000000, 0.0000005400000000, -0.0003153100000000 ] - [ -0.0000003100000000, -0.0000001700000000, -0.0003148800000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0001663500000000 ] - [ 0.0000001000000000, -0.0000001000000000, -0.0001664000000000 ] - [ 0.0000002900000000, -0.0000002400000000, -0.0001663500000000 ] - [ 0.0000002700000000, 0.0000000800000000, -0.0001663200000000 ] - [ 0.0018060600000000, 0.0022295400000000, 0.0037215900000000 ] - [ 0.0018109700000000, -0.0022071000000000, -0.0032849600000000 ] - [ -0.0007423600000000, 0.0000048900000000, 0.0002034400000000 ] - [ -0.0020336500000000, 0.0000056900000000, 0.0001992000000000 ] - [ 0.0000004800000000, 0.0000000300000000, 0.0004772900000000 ] - [ 0.0000004800000000, -0.0000003100000000, 0.0004773500000000 ] - [ -0.0000000400000000, -0.0000001200000000, 0.0004773300000000 ] - [ 0.0000001900000000, -0.0000001200000000, 0.0004773100000000 ] - [ -0.0000006600000000, -0.0000000400000000, 0.0003164400000000 ] - [ -0.0000006500000000, 0.0000002900000000, 0.0003167200000000 ] - [ -0.0000002300000000, 0.0000001500000000, 0.0003165800000000 ] - [ -0.0000003600000000, 0.0000001600000000, 0.0003166500000000 ] - [ 0.0000006600000000, -0.0000002400000000, -0.0006258400000000 ] - [ -0.0000005900000000, -0.0000002400000000, -0.0006258200000000 ] - [ -0.0000001100000000, 0.0000001900000000, -0.0006297500000000 ] - [ -0.0000001000000000, -0.0000007000000000, -0.0006219500000000 ] - [ -0.0273941300000000, 0.0001855400000000, -0.0005110300000000 ] - [ 0.0106547800000000, 0.0000053600000000, -0.0002481200000000 ] - [ 0.0019738900000000, -0.0050206500000000, -0.0003659300000000 ] - [ 0.0019640600000000, 0.0050083500000000, -0.0001224900000000 ] - [ 0.0000005500000000, 0.0000001200000000, 0.0003514200000000 ] - [ 0.0000005200000000, -0.0000003700000000, 0.0003513600000000 ] - [ -0.0000001700000000, -0.0000001100000000, 0.0003513800000000 ] - [ 0.0000001100000000, -0.0000001500000000, 0.0003513300000000 ] - [ 0.0000081700000000, 0.0000299200000000, 0.0003170000000000 ] - [ 0.0000079500000000, -0.0000298100000000, 0.0003809700000000 ] - [ 0.0000278100000000, 0.0000002300000000, 0.0003489800000000 ] - [ -0.0000436900000000, 0.0000001700000000, 0.0003489300000000 ] - [ -0.0000006900000000, -0.0000009400000000, 0.0002771800000000 ] - [ -0.0000006900000000, 0.0000012200000000, 0.0002781200000000 ] - [ -0.0000019500000000, 0.0000001200000000, 0.0002777700000000 ] - [ 0.0000011900000000, 0.0000001100000000, 0.0002777000000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0002437500000000 ] - [ 0.0000000000000000, -0.0000001800000000, -0.0002436800000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0002436800000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0002436800000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0002207000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002202800000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0002207000000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0002207000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002495300000000 ] - [ 0.0000000000000000, -0.0000026700000000, -0.0002490900000000 ] - [ 0.0000023200000000, 0.0000013400000000, -0.0002490900000000 ] - [ -0.0000023200000000, 0.0000013400000000, -0.0002490900000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0003313300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003319000000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0003313300000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0003313300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000259000000000 ] - [ 0.0000000000000000, 0.0001839700000000, -0.0001423900000000 ] - [ -0.0001593200000000, -0.0000919900000000, -0.0001423900000000 ] - [ 0.0001593200000000, -0.0000919900000000, -0.0001423900000000 ] - [ 0.0000000000000000, 0.0000098200000000, -0.0002769500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002826900000000 ] - [ 0.0000085100000000, -0.0000049100000000, -0.0002769500000000 ] - [ -0.0000085100000000, -0.0000049100000000, -0.0002769500000000 ] - [ 0.0000000000000000, 0.0093005800000000, 0.0088812100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027614000000000 ] - [ 0.0080545400000000, -0.0046502900000000, 0.0088812100000000 ] - [ -0.0080545400000000, -0.0046502900000000, 0.0088812100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004876400000000 ] - [ 0.0000000000000000, -0.0002890600000000, -0.0003696500000000 ] - [ 0.0002503400000000, 0.0001445300000000, -0.0003696500000000 ] - [ -0.0002503400000000, 0.0001445300000000, -0.0003696500000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0001127200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001130900000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0001127200000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0001127200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000982500000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0000983600000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0000983600000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0000983600000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0000600400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000599200000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0000600400000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0000600400000000 ] - [ -0.0004770000000000, -0.0002753900000000, 0.0006907000000000 ] - [ 0.0004770000000000, -0.0002753900000000, 0.0006907000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000336700000000 ] - [ 0.0000000000000000, 0.0005507900000000, 0.0006907000000000 ] - [ -0.0000002000000000, -0.0000001100000000, 0.0002078500000000 ] - [ 0.0000002000000000, -0.0000001100000000, 0.0002078500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001987400000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0002078500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003726900000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0003711900000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0003711900000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0003711900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001608200000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0001617600000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0001617600000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0001617600000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0007841800000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0007841800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007839100000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0007841800000000 ] - [ 0.0000000000000000, -0.0000005200000000, -0.0002983800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000861400000000 ] - [ -0.0000004500000000, 0.0000002600000000, -0.0002983800000000 ] - [ 0.0000004500000000, 0.0000002600000000, -0.0002983800000000 ] - [ 0.0000000000000000, 0.0000136200000000, -0.0004125200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000310800000000 ] - [ 0.0000117900000000, -0.0000068100000000, -0.0004125200000000 ] - [ -0.0000117900000000, -0.0000068100000000, -0.0004125200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000656200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000648400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000648400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000648400000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0004749800000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0004749800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004747400000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0004749800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002466900000000 ] - [ 0.0000000000000000, 0.0000011200000000, -0.0002558900000000 ] - [ -0.0000009700000000, -0.0000005600000000, -0.0002558900000000 ] - [ 0.0000009700000000, -0.0000005600000000, -0.0002558900000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0001052300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001056700000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0001052300000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0001052300000000 ] - [ 0.0035067700000000, 0.0020246300000000, 0.0039823500000000 ] - [ -0.0035067700000000, 0.0020246300000000, 0.0039823500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007895000000000 ] - [ 0.0000000000000000, -0.0040492700000000, 0.0039823500000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0005399000000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0005399000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005395900000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0005399000000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0003788300000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0003788300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003786400000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0003788300000000 ] - [ 0.0000000000000000, 0.0000009600000000, -0.0005624400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005680000000000 ] - [ 0.0000008300000000, -0.0000004800000000, -0.0005624400000000 ] - [ -0.0000008300000000, -0.0000004800000000, -0.0005624400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0373363900000000 ] - [ 0.0000000000000000, 0.0001369700000000, -0.0020287700000000 ] - [ -0.0001186200000000, -0.0000684800000000, -0.0020287700000000 ] - [ 0.0001186200000000, -0.0000684800000000, -0.0020287700000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0004139400000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0004139400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004136100000000 ] - [ 0.0000000000000000, -0.0000001700000000, 0.0004139400000000 ] - [ -0.0000648300000000, -0.0000374300000000, 0.0004244100000000 ] - [ 0.0000648300000000, -0.0000374300000000, 0.0004244100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003661000000000 ] - [ 0.0000000000000000, 0.0000748600000000, 0.0004244100000000 ] - [ 0.0000001300000000, 0.0000000800000000, 0.0003391800000000 ] - [ -0.0000001300000000, 0.0000000800000000, 0.0003391800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003415500000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0003391800000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000045900000000 ] - [ 0.0000000000000000, 0.0000002000000000, 0.0000045400000000 ] - [ -0.0000001800000000, -0.0000001000000000, 0.0000045400000000 ] - [ 0.0000001800000000, -0.0000001000000000, 0.0000045400000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0000285500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000281400000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0000285500000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0000285500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000000300000000 ] - [ 0.0000000000000000, 0.0000026400000000, -0.0000002900000000 ] - [ -0.0000022900000000, -0.0000013200000000, -0.0000002900000000 ] - [ 0.0000022900000000, -0.0000013200000000, -0.0000002900000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0005807700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005802500000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0005807700000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0005807700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000318200000000 ] - [ 0.0000000000000000, -0.0001828000000000, 0.0001996200000000 ] - [ 0.0001583100000000, 0.0000914000000000, 0.0001996200000000 ] - [ -0.0001583100000000, 0.0000914000000000, 0.0001996200000000 ] - [ 0.0000000000000000, -0.0000100700000000, -0.0000322300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000263100000000 ] - [ -0.0000087200000000, 0.0000050300000000, -0.0000322300000000 ] - [ 0.0000087200000000, 0.0000050300000000, -0.0000322300000000 ] - [ 0.0000000000000000, -0.0090216400000000, -0.0091820400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031483200000000 ] - [ -0.0078129700000000, 0.0045108200000000, -0.0091820400000000 ] - [ 0.0078129700000000, 0.0045108200000000, -0.0091820400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002246500000000 ] - [ 0.0000000000000000, 0.0002966200000000, -0.0003430200000000 ] - [ -0.0002568800000000, -0.0001483100000000, -0.0003430200000000 ] - [ 0.0002568800000000, -0.0001483100000000, -0.0003430200000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0001356000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001360400000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0001356000000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0001356000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001494000000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0001494400000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0001494400000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0001494400000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0001809700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001811100000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0001809700000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0001809700000000 ] - [ 0.0004924400000000, 0.0002843100000000, -0.0005907600000000 ] - [ -0.0004924400000000, 0.0002843100000000, -0.0005907600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001578300000000 ] - [ 0.0000000000000000, -0.0005686200000000, -0.0005907600000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0000765200000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0000765200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000858500000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0000765200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004931100000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0004946800000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0004946800000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0004946800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002856900000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0002848900000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0002848900000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0002848900000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0006575600000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0006575600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006577600000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0006575600000000 ] - [ 0.0000000000000000, 0.0000003500000000, -0.0002467700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006298800000000 ] - [ 0.0000003000000000, -0.0000001700000000, -0.0002467700000000 ] - [ -0.0000003000000000, -0.0000001700000000, -0.0002467700000000 ] - [ 0.0000000000000000, -0.0000140300000000, -0.0003596800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007509800000000 ] - [ -0.0000121500000000, 0.0000070100000000, -0.0003596800000000 ] - [ 0.0000121500000000, 0.0000070100000000, -0.0003596800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000578400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000570900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000570900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000570900000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0003489400000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0003489400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003491800000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0003489400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003825300000000 ] - [ 0.0000000000000000, -0.0000011400000000, -0.0003729800000000 ] - [ 0.0000009900000000, 0.0000005700000000, -0.0003729800000000 ] - [ -0.0000009900000000, 0.0000005700000000, -0.0003729800000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0002267700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002262900000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0002267700000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0002267700000000 ] - [ -0.0034554200000000, -0.0019949800000000, -0.0035099200000000 ] - [ 0.0034554200000000, -0.0019949800000000, -0.0035099200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011968000000000 ] - [ 0.0000000000000000, 0.0039899700000000, -0.0035099200000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0004130400000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0004130400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004133300000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0004130400000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0002526200000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0002526200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002527100000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0002526200000000 ] - [ 0.0000000000000000, -0.0000009500000000, -0.0006875900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006820800000000 ] - [ -0.0000008200000000, 0.0000004800000000, -0.0006875900000000 ] - [ 0.0000008200000000, 0.0000004800000000, -0.0006875900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0364084900000000 ] - [ 0.0000000000000000, -0.0001438400000000, 0.0015515500000000 ] - [ 0.0001245700000000, 0.0000719200000000, 0.0015515500000000 ] - [ -0.0001245700000000, 0.0000719200000000, 0.0015515500000000 ] - [ -0.0000001300000000, -0.0000000700000000, 0.0002878100000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0002878100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002880900000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0002878100000000 ] - [ 0.0000644200000000, 0.0000371900000000, 0.0002719300000000 ] - [ -0.0000644200000000, 0.0000371900000000, 0.0002719300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003297400000000 ] - [ 0.0000000000000000, -0.0000743900000000, 0.0002719300000000 ] - [ -0.0000001300000000, -0.0000000700000000, 0.0002136500000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0002136500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002113000000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0002136500000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000001400000000, 0.0000004500000000, -0.0001203800000000 ] - [ 0.0000002300000000, -0.0000004100000000, -0.0001200300000000 ] - [ -0.0000006300000000, -0.0000000500000000, -0.0001202000000000 ] - [ -0.0000005300000000, -0.0000000300000000, -0.0001201900000000 ] - [ 0.0056939100000000, -0.0031316100000000, 0.0058995500000000 ] - [ 0.0059533700000000, 0.0033294700000000, -0.0063675500000000 ] - [ 0.0002292900000000, 0.0000131300000000, -0.0000883400000000 ] - [ -0.0009396600000000, 0.0000061600000000, -0.0000914300000000 ] - [ -0.0000040500000000, 0.0000976700000000, -0.0001955700000000 ] - [ -0.0000042700000000, -0.0000977400000000, -0.0000562000000000 ] - [ 0.0002027100000000, -0.0000000300000000, -0.0001259500000000 ] - [ -0.0001733900000000, -0.0000001300000000, -0.0001259100000000 ] - [ -0.0000041600000000, -0.0000109900000000, 0.0004541600000000 ] - [ -0.0000051400000000, 0.0000107500000000, 0.0004562900000000 ] - [ -0.0000234500000000, 0.0000002200000000, 0.0004555400000000 ] - [ -0.0002388900000000, -0.0000001300000000, 0.0004545800000000 ] - [ -0.0000001400000000, -0.0000002100000000, 0.0000262500000000 ] - [ -0.0000001500000000, 0.0000002900000000, 0.0000287300000000 ] - [ -0.0000004500000000, -0.0000000300000000, 0.0000274800000000 ] - [ 0.0000002400000000, 0.0000000000000000, 0.0000274900000000 ] - [ 0.0000000400000000, 0.0000000500000000, -0.0001554900000000 ] - [ 0.0000000600000000, -0.0000001200000000, -0.0001552800000000 ] - [ 0.0000002000000000, -0.0000000900000000, -0.0001553700000000 ] - [ 0.0000003300000000, -0.0000000600000000, -0.0001553600000000 ] - [ 0.0000001200000000, 0.0000000600000000, -0.0001966100000000 ] - [ 0.0000000900000000, -0.0000002100000000, -0.0001964600000000 ] - [ 0.0000003100000000, -0.0000000500000000, -0.0001965000000000 ] - [ 0.0000008000000000, -0.0000000300000000, -0.0001965300000000 ] - [ -0.0000002000000000, -0.0000002100000000, -0.0003558500000000 ] - [ -0.0000001700000000, 0.0000001700000000, -0.0003555900000000 ] - [ 0.0000004000000000, 0.0000000200000000, -0.0003557100000000 ] - [ 0.0000002000000000, 0.0000000200000000, -0.0003557100000000 ] - [ -0.0000000400000000, 0.0000000000000000, 0.0000107900000000 ] - [ 0.0000000500000000, -0.0000001400000000, 0.0000102900000000 ] - [ 0.0000001600000000, -0.0000001000000000, 0.0000105200000000 ] - [ 0.0000005200000000, -0.0000000300000000, 0.0000105200000000 ] - [ 0.0000006300000000, 0.0000012400000000, 0.0000234400000000 ] - [ 0.0000006100000000, -0.0000012100000000, 0.0000265000000000 ] - [ 0.0000001300000000, -0.0000000200000000, 0.0000249500000000 ] - [ -0.0000014700000000, -0.0000000200000000, 0.0000249800000000 ] - [ 0.0000007200000000, -0.0000002800000000, -0.0001212000000000 ] - [ 0.0000007200000000, 0.0000000500000000, -0.0001208900000000 ] - [ 0.0000004300000000, -0.0000001100000000, -0.0001210300000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0001210400000000 ] - [ 0.0000002900000000, 0.0000001200000000, 0.0000616700000000 ] - [ -0.0000001200000000, 0.0000001500000000, 0.0000616600000000 ] - [ 0.0000003200000000, 0.0000004000000000, 0.0000616900000000 ] - [ 0.0000003600000000, -0.0000001300000000, 0.0000616900000000 ] - [ -0.0000004400000000, -0.0000001300000000, 0.0001437100000000 ] - [ 0.0000007100000000, -0.0000001300000000, 0.0001435600000000 ] - [ 0.0000009500000000, 0.0000000100000000, 0.0001436100000000 ] - [ 0.0000009500000000, -0.0000002800000000, 0.0001435600000000 ] - [ 0.0018272200000000, 0.0021951200000000, 0.0030660400000000 ] - [ 0.0018224800000000, -0.0022169000000000, -0.0039593000000000 ] - [ -0.0007224400000000, -0.0000046300000000, -0.0004317300000000 ] - [ -0.0019960100000000, -0.0000055000000000, -0.0004275500000000 ] - [ 0.0006068500000000, 0.0003499300000000, -0.0008201700000000 ] - [ 0.0006126600000000, -0.0003552000000000, 0.0003858100000000 ] - [ -0.0000160100000000, -0.0000000700000000, -0.0002247500000000 ] - [ -0.0000008800000000, -0.0000001500000000, -0.0002245000000000 ] - [ 0.0000314600000000, 0.0000000600000000, 0.0007223300000000 ] - [ 0.0000265800000000, 0.0000003700000000, 0.0007223500000000 ] - [ -0.0000496900000000, -0.0000445500000000, 0.0007656300000000 ] - [ -0.0000492700000000, 0.0000433000000000, 0.0006799400000000 ] - [ 0.0000001800000000, -0.0000006900000000, -0.0002716100000000 ] - [ 0.0000001900000000, 0.0000005500000000, -0.0002733600000000 ] - [ -0.0000009100000000, -0.0000000500000000, -0.0002724900000000 ] - [ 0.0000016700000000, -0.0000000500000000, -0.0002725000000000 ] - [ 0.0000002600000000, 0.0000001000000000, -0.0003876700000000 ] - [ 0.0000002800000000, -0.0000003300000000, -0.0003876400000000 ] - [ 0.0000006600000000, -0.0000001200000000, -0.0003877000000000 ] - [ 0.0000006800000000, -0.0000001100000000, -0.0003876600000000 ] - [ -0.0000005000000000, 0.0000000200000000, 0.0000036100000000 ] - [ -0.0000005100000000, 0.0000003300000000, 0.0000036500000000 ] - [ -0.0000000500000000, 0.0000001700000000, 0.0000036400000000 ] - [ -0.0000002300000000, 0.0000001700000000, 0.0000036500000000 ] - [ 0.0000022300000000, 0.0000001300000000, 0.0004129700000000 ] - [ -0.0000012500000000, 0.0000001400000000, 0.0004129500000000 ] - [ -0.0000003900000000, 0.0000006500000000, 0.0004130200000000 ] - [ -0.0000003700000000, -0.0000003600000000, 0.0004128600000000 ] - [ -0.0000002700000000, -0.0000000400000000, -0.0003150300000000 ] - [ -0.0000002800000000, 0.0000004000000000, -0.0003150100000000 ] - [ 0.0000000900000000, 0.0000001700000000, -0.0003149900000000 ] - [ 0.0000001000000000, 0.0000001700000000, -0.0003150300000000 ] - [ 0.0000020400000000, -0.0000012400000000, -0.0001652000000000 ] - [ 0.0000020500000000, 0.0000009900000000, -0.0001672600000000 ] - [ 0.0000001100000000, -0.0000000900000000, -0.0001662300000000 ] - [ -0.0000013000000000, -0.0000000800000000, -0.0001662100000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0002053900000000 ] - [ 0.0000005400000000, -0.0000001100000000, 0.0002053300000000 ] - [ 0.0000001700000000, -0.0000003300000000, 0.0002054700000000 ] - [ 0.0000001900000000, 0.0000000800000000, 0.0002053000000000 ] - [ 0.0000001100000000, -0.0000001200000000, 0.0004778000000000 ] - [ 0.0000005300000000, -0.0000001600000000, 0.0004777100000000 ] - [ 0.0000002000000000, -0.0000003200000000, 0.0004777500000000 ] - [ 0.0000001700000000, 0.0000000700000000, 0.0004777500000000 ] - [ 0.0000002200000000, 0.0000001100000000, 0.0003169600000000 ] - [ -0.0000000900000000, 0.0000001400000000, 0.0003170100000000 ] - [ 0.0000004700000000, 0.0000005000000000, 0.0003169800000000 ] - [ 0.0000005200000000, -0.0000001900000000, 0.0003170200000000 ] - [ 0.0000085200000000, -0.0000300500000000, -0.0006905400000000 ] - [ 0.0000086700000000, 0.0000294400000000, -0.0005610900000000 ] - [ -0.0000429200000000, -0.0000002800000000, -0.0006257400000000 ] - [ 0.0000282800000000, -0.0000001800000000, -0.0006258400000000 ] - [ 0.0000002100000000, 0.0000003900000000, -0.0002447100000000 ] - [ 0.0000002000000000, -0.0000000800000000, -0.0002448700000000 ] - [ -0.0000004900000000, 0.0000001600000000, -0.0002448000000000 ] - [ -0.0000002200000000, 0.0000001500000000, -0.0002447900000000 ] - [ -0.0273126700000000, -0.0001846200000000, 0.0006124300000000 ] - [ 0.0106113400000000, -0.0000058300000000, 0.0003554000000000 ] - [ 0.0019822400000000, -0.0049726000000000, 0.0002396300000000 ] - [ 0.0019923700000000, 0.0049850700000000, 0.0004625300000000 ] - [ 0.0000020300000000, 0.0000001200000000, 0.0003493100000000 ] - [ -0.0000012000000000, 0.0000001400000000, 0.0003492500000000 ] - [ -0.0000003300000000, 0.0000006400000000, 0.0003494900000000 ] - [ -0.0000003100000000, -0.0000003600000000, 0.0003490300000000 ] - [ 0.0000286500000000, 0.0000000900000000, 0.0002780800000000 ] - [ -0.0000054300000000, -0.0000000700000000, 0.0002785500000000 ] - [ -0.0000461300000000, -0.0000235500000000, 0.0001128000000000 ] - [ -0.0000463600000000, 0.0000235900000000, 0.0004436800000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000002100000000, -0.0000001200000000, -0.0002472600000000 ] - [ 0.0000002100000000, -0.0000001200000000, -0.0002472600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002475900000000 ] - [ 0.0000000000000000, 0.0000002400000000, -0.0002472600000000 ] - [ 0.0077854600000000, -0.0044949400000000, 0.0088809300000000 ] - [ -0.0077854600000000, -0.0044949400000000, 0.0088809300000000 ] - [ 0.0000000000000000, 0.0089898800000000, 0.0088809300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028681200000000 ] - [ -0.0000025800000000, -0.0000014900000000, -0.0002419900000000 ] - [ 0.0000025800000000, -0.0000014900000000, -0.0002419900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002921400000000 ] - [ 0.0000000000000000, 0.0000029800000000, -0.0002419900000000 ] - [ 0.0000472300000000, -0.0000272700000000, 0.0004733900000000 ] - [ -0.0000472300000000, -0.0000272700000000, 0.0004733900000000 ] - [ 0.0000000000000000, 0.0000545400000000, 0.0004733900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001352500000000 ] - [ -0.0000022800000000, -0.0000013100000000, -0.0000997700000000 ] - [ 0.0000022800000000, -0.0000013100000000, -0.0000997700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000969100000000 ] - [ 0.0000000000000000, 0.0000026300000000, -0.0000997700000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002821600000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002821600000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002821600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002819200000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0003236500000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0003236500000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0003236500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003232200000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0004823000000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0004823000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004817400000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0004823000000000 ] - [ 0.0000002700000000, -0.0000001600000000, -0.0001157900000000 ] - [ -0.0000002700000000, -0.0000001600000000, -0.0001157900000000 ] - [ 0.0000000000000000, 0.0000003100000000, -0.0001157900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001158500000000 ] - [ 0.0000049100000000, 0.0000028400000000, -0.0001020300000000 ] - [ -0.0000049100000000, 0.0000028400000000, -0.0001020300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001021500000000 ] - [ 0.0000000000000000, -0.0000056700000000, -0.0001020300000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0000560900000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0000560900000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0000560900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000564100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001240400000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0001232700000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0001232700000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0001232700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002049500000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0002057800000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0002057800000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0002057800000000 ] - [ 0.0034852100000000, 0.0020121900000000, 0.0032791100000000 ] - [ -0.0034852100000000, 0.0020121900000000, 0.0032791100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014075600000000 ] - [ 0.0000000000000000, -0.0040243800000000, 0.0032791100000000 ] - [ -0.0006123400000000, -0.0003535300000000, 0.0004472100000000 ] - [ 0.0006123400000000, -0.0003535300000000, 0.0004472100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003210200000000 ] - [ 0.0000000000000000, 0.0007070600000000, 0.0004472100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006951000000000 ] - [ 0.0000000000000000, 0.0001945200000000, 0.0008288200000000 ] - [ -0.0001684600000000, -0.0000972600000000, 0.0008288200000000 ] - [ 0.0001684600000000, -0.0000972600000000, 0.0008288200000000 ] - [ 0.0000012200000000, -0.0000007000000000, -0.0002079300000000 ] - [ -0.0000012200000000, -0.0000007000000000, -0.0002079300000000 ] - [ 0.0000000000000000, 0.0000014000000000, -0.0002079300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002085900000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0003226900000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0003226900000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0003226900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003229400000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0000677000000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0000677000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000676600000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0000677000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004811300000000 ] - [ 0.0000000000000000, 0.0000002800000000, 0.0004741100000000 ] - [ -0.0000002400000000, -0.0000001400000000, 0.0004741100000000 ] - [ 0.0000002400000000, -0.0000001400000000, 0.0004741100000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0002501200000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0002501200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002503700000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0002501200000000 ] - [ 0.0000029200000000, -0.0000016900000000, -0.0000998800000000 ] - [ -0.0000029200000000, -0.0000016900000000, -0.0000998800000000 ] - [ 0.0000000000000000, 0.0000033700000000, -0.0000998800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001090500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002659200000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0002675500000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0002675500000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0002675500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005389600000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0005405700000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0005405700000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0005405700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003799000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003791700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003791700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003791700000000 ] - [ -0.0000319600000000, 0.0000184500000000, -0.0005469200000000 ] - [ 0.0000319600000000, 0.0000184500000000, -0.0005469200000000 ] - [ 0.0000000000000000, -0.0000369000000000, -0.0005469200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006047300000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0001792300000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0001792300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001795100000000 ] - [ 0.0000000000000000, -0.0000001600000000, -0.0001792300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0364109300000000 ] - [ 0.0000000000000000, 0.0001319800000000, -0.0014099000000000 ] - [ -0.0001143000000000, -0.0000659900000000, -0.0014099000000000 ] - [ 0.0001143000000000, -0.0000659900000000, -0.0014099000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004164200000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0004100300000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0004100300000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0004100300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002495100000000 ] - [ 0.0000000000000000, -0.0000367600000000, 0.0003852900000000 ] - [ 0.0000318300000000, 0.0000183800000000, 0.0003852900000000 ] - [ -0.0000318300000000, 0.0000183800000000, 0.0003852900000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000001900000000, 0.0000001100000000, 0.0000056600000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0000056600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000059800000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0000056600000000 ] - [ -0.0080262100000000, 0.0046339300000000, -0.0091664700000000 ] - [ 0.0080262100000000, 0.0046339300000000, -0.0091664700000000 ] - [ 0.0000000000000000, -0.0092678700000000, -0.0091664700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030681700000000 ] - [ 0.0000024500000000, 0.0000014200000000, -0.0000100500000000 ] - [ -0.0000024500000000, 0.0000014200000000, -0.0000100500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000407100000000 ] - [ 0.0000000000000000, -0.0000028300000000, -0.0000100500000000 ] - [ -0.0000458700000000, 0.0000264800000000, 0.0004399000000000 ] - [ 0.0000458700000000, 0.0000264800000000, 0.0004399000000000 ] - [ 0.0000000000000000, -0.0000529600000000, 0.0004399000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007695900000000 ] - [ 0.0000022800000000, 0.0000013200000000, 0.0001546100000000 ] - [ -0.0000022800000000, 0.0000013200000000, 0.0001546100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001517500000000 ] - [ 0.0000000000000000, -0.0000026300000000, 0.0001546100000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0000295400000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0000295400000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0000295400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000297800000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0000707700000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0000707700000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0000707700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000712600000000 ] - [ 0.0000001900000000, 0.0000001100000000, -0.0002298900000000 ] - [ -0.0000001900000000, 0.0000001100000000, -0.0002298900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002304200000000 ] - [ 0.0000000000000000, -0.0000002200000000, -0.0002298900000000 ] - [ -0.0000002700000000, 0.0000001500000000, 0.0001362000000000 ] - [ 0.0000002700000000, 0.0000001500000000, 0.0001362000000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0001362000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001362200000000 ] - [ -0.0000047800000000, -0.0000027600000000, 0.0001505800000000 ] - [ 0.0000047800000000, -0.0000027600000000, 0.0001505800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001506700000000 ] - [ 0.0000000000000000, 0.0000055200000000, 0.0001505800000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0001832300000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0001832300000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0001832300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001829400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000032000000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0000023900000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0000023900000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0000023900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000802600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000793000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000793000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000793000000000 ] - [ -0.0035369100000000, -0.0020420400000000, -0.0042077500000000 ] - [ 0.0035369100000000, -0.0020420400000000, -0.0042077500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005434400000000 ] - [ 0.0000000000000000, 0.0040840700000000, -0.0042077500000000 ] - [ 0.0005927000000000, 0.0003422000000000, -0.0008709400000000 ] - [ -0.0005927000000000, 0.0003422000000000, -0.0008709400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001277400000000 ] - [ 0.0000000000000000, -0.0006843900000000, -0.0008709400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007449200000000 ] - [ 0.0000000000000000, -0.0001894800000000, 0.0006150000000000 ] - [ 0.0001641000000000, 0.0000947400000000, 0.0006150000000000 ] - [ -0.0001641000000000, 0.0000947400000000, 0.0006150000000000 ] - [ -0.0000012100000000, 0.0000007000000000, -0.0003347700000000 ] - [ 0.0000012100000000, 0.0000007000000000, -0.0003347700000000 ] - [ 0.0000000000000000, -0.0000014000000000, -0.0003347700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003341100000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0004495300000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0004495300000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0004495300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004493600000000 ] - [ 0.0000000600000000, 0.0000000400000000, -0.0000582800000000 ] - [ -0.0000000600000000, 0.0000000400000000, -0.0000582800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000582500000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0000582800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003438500000000 ] - [ 0.0000000000000000, -0.0000002700000000, 0.0003506400000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0003506400000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0003506400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0003770500000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0003770500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003766900000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0003770500000000 ] - [ -0.0000028600000000, 0.0000016500000000, -0.0002305300000000 ] - [ 0.0000028600000000, 0.0000016500000000, -0.0002305300000000 ] - [ 0.0000000000000000, -0.0000033000000000, -0.0002305300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002215800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001422700000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0001406400000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0001406400000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0001406400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004148800000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0004131700000000 ] - [ 0.0000001100000000, 0.0000000700000000, 0.0004131700000000 ] - [ -0.0000001100000000, 0.0000000700000000, 0.0004131700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002522400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002530200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002530200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002530200000000 ] - [ 0.0000322000000000, -0.0000185900000000, -0.0007012000000000 ] - [ -0.0000322000000000, -0.0000185900000000, -0.0007012000000000 ] - [ 0.0000000000000000, 0.0000371900000000, -0.0007012000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006430500000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0003067200000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0003067200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003064200000000 ] - [ 0.0000000000000000, 0.0000001600000000, -0.0003067200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0375402800000000 ] - [ 0.0000000000000000, -0.0001252100000000, 0.0021025200000000 ] - [ 0.0001084300000000, 0.0000626000000000, 0.0021025200000000 ] - [ -0.0001084300000000, 0.0000626000000000, 0.0021025200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002804900000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0002869600000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0002869600000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0002869600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003045200000000 ] - [ 0.0000000000000000, 0.0000367200000000, 0.0001678700000000 ] - [ -0.0000318000000000, -0.0000183600000000, 0.0001678700000000 ] - [ 0.0000318000000000, -0.0000183600000000, 0.0001678700000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000002900000000, -0.0000001800000000, -0.0001202900000000 ] - [ -0.0000002000000000, 0.0000002200000000, -0.0001201900000000 ] - [ 0.0000002400000000, -0.0000000500000000, -0.0001202400000000 ] - [ 0.0000001300000000, -0.0000000300000000, -0.0001202300000000 ] - [ 0.0000006100000000, -0.0000012400000000, -0.0000983700000000 ] - [ 0.0000005900000000, 0.0000011700000000, -0.0000953700000000 ] - [ -0.0000014600000000, 0.0000000800000000, -0.0000968600000000 ] - [ 0.0000000700000000, 0.0000000100000000, -0.0000968700000000 ] - [ -0.0000042200000000, 0.0000107800000000, -0.0001262700000000 ] - [ -0.0000053800000000, -0.0000109000000000, -0.0001243700000000 ] - [ -0.0002377200000000, 0.0000000200000000, -0.0001259200000000 ] - [ -0.0000235600000000, -0.0000003800000000, -0.0001249900000000 ] - [ -0.0000000500000000, -0.0000000100000000, 0.0004548000000000 ] - [ -0.0000000700000000, -0.0000002400000000, 0.0004543300000000 ] - [ 0.0000001600000000, -0.0000000600000000, 0.0004545600000000 ] - [ 0.0000004200000000, -0.0000000700000000, 0.0004545300000000 ] - [ 0.0056906800000000, 0.0031293900000000, 0.0060215300000000 ] - [ 0.0059500500000000, -0.0033271900000000, -0.0062408100000000 ] - [ -0.0009398600000000, -0.0000061800000000, 0.0000328800000000 ] - [ 0.0002298400000000, -0.0000130200000000, 0.0000359900000000 ] - [ -0.0000000200000000, 0.0000001600000000, -0.0001554200000000 ] - [ 0.0000000100000000, -0.0000002000000000, -0.0001554400000000 ] - [ 0.0000003200000000, -0.0000000900000000, -0.0001554100000000 ] - [ 0.0000007300000000, -0.0000000600000000, -0.0001553900000000 ] - [ -0.0000040800000000, -0.0000977400000000, -0.0002661700000000 ] - [ -0.0000042200000000, 0.0000975200000000, -0.0001270200000000 ] - [ -0.0001732800000000, -0.0000000200000000, -0.0001965300000000 ] - [ 0.0002025500000000, -0.0000000500000000, -0.0001966300000000 ] - [ -0.0000002200000000, -0.0000012200000000, -0.0003554000000000 ] - [ -0.0000001900000000, 0.0000012000000000, -0.0003560400000000 ] - [ -0.0000023200000000, 0.0000000100000000, -0.0003557100000000 ] - [ 0.0000019500000000, 0.0000000200000000, -0.0003557200000000 ] - [ 0.0000000100000000, -0.0000000400000000, 0.0000105000000000 ] - [ 0.0000001100000000, -0.0000001000000000, 0.0000105900000000 ] - [ 0.0000001400000000, -0.0000001100000000, 0.0000105200000000 ] - [ 0.0000002400000000, -0.0000000300000000, 0.0000105300000000 ] - [ 0.0000001700000000, 0.0000004200000000, 0.0000247500000000 ] - [ 0.0000001900000000, -0.0000004000000000, 0.0000250700000000 ] - [ -0.0000005500000000, -0.0000000100000000, 0.0000248900000000 ] - [ -0.0000005100000000, 0.0000000000000000, 0.0000249200000000 ] - [ 0.0000002100000000, 0.0000000800000000, -0.0001210500000000 ] - [ 0.0000002200000000, -0.0000002900000000, -0.0001210700000000 ] - [ 0.0000005300000000, -0.0000001000000000, -0.0001210600000000 ] - [ 0.0000005800000000, -0.0000001000000000, -0.0001210800000000 ] - [ 0.0000014700000000, 0.0000001300000000, 0.0000616200000000 ] - [ -0.0000008000000000, 0.0000001500000000, 0.0000615800000000 ] - [ -0.0000003400000000, 0.0000004000000000, 0.0000614300000000 ] - [ -0.0000003000000000, -0.0000001400000000, 0.0000618400000000 ] - [ 0.0000001100000000, -0.0000001300000000, 0.0001436900000000 ] - [ 0.0000005000000000, -0.0000001200000000, 0.0001435200000000 ] - [ 0.0000001100000000, -0.0000003500000000, 0.0001436500000000 ] - [ 0.0000001200000000, 0.0000000800000000, 0.0001434300000000 ] - [ 0.0000014800000000, 0.0000014000000000, -0.0004322100000000 ] - [ 0.0000014900000000, -0.0000008000000000, -0.0004341200000000 ] - [ -0.0000018300000000, 0.0000002900000000, -0.0004332100000000 ] - [ -0.0000004400000000, 0.0000003200000000, -0.0004331800000000 ] - [ -0.0000006200000000, -0.0000000500000000, -0.0002239500000000 ] - [ -0.0000006000000000, 0.0000002700000000, -0.0002236300000000 ] - [ -0.0000002200000000, 0.0000001200000000, -0.0002238500000000 ] - [ -0.0000003400000000, 0.0000001200000000, -0.0002238600000000 ] - [ 0.0000000300000000, -0.0000001000000000, 0.0007223500000000 ] - [ 0.0000004600000000, -0.0000001300000000, 0.0007223500000000 ] - [ 0.0000001200000000, -0.0000003600000000, 0.0007224300000000 ] - [ 0.0000001000000000, 0.0000000700000000, 0.0007223100000000 ] - [ 0.0018274300000000, -0.0021948400000000, 0.0032260500000000 ] - [ 0.0018226800000000, 0.0022170800000000, -0.0037980400000000 ] - [ -0.0019957200000000, 0.0000057800000000, -0.0002669200000000 ] - [ -0.0007223200000000, 0.0000048800000000, -0.0002711000000000 ] - [ 0.0000000000000000, -0.0000002800000000, -0.0003860900000000 ] - [ 0.0000002500000000, 0.0000000200000000, -0.0003894200000000 ] - [ -0.0000002700000000, -0.0000001200000000, -0.0003877300000000 ] - [ 0.0000008800000000, -0.0000001200000000, -0.0003876800000000 ] - [ -0.0000003700000000, -0.0000000300000000, 0.0000036500000000 ] - [ -0.0000003800000000, 0.0000003800000000, 0.0000035200000000 ] - [ 0.0000000600000000, 0.0000001600000000, 0.0000036100000000 ] - [ -0.0000000200000000, 0.0000001700000000, 0.0000036100000000 ] - [ 0.0000001400000000, 0.0000001300000000, 0.0004129400000000 ] - [ -0.0000001800000000, 0.0000001400000000, 0.0004129200000000 ] - [ 0.0000004200000000, 0.0000004900000000, 0.0004129200000000 ] - [ 0.0000004300000000, -0.0000002000000000, 0.0004129300000000 ] - [ 0.0000001900000000, 0.0000004800000000, -0.0003148500000000 ] - [ 0.0000001700000000, -0.0000001200000000, -0.0003152000000000 ] - [ -0.0000006400000000, 0.0000001700000000, -0.0003150000000000 ] - [ -0.0000003400000000, 0.0000001700000000, -0.0003150300000000 ] - [ 0.0000006400000000, -0.0000002600000000, -0.0001662800000000 ] - [ 0.0000006500000000, 0.0000000500000000, -0.0001661900000000 ] - [ 0.0000003900000000, -0.0000000800000000, -0.0001662200000000 ] - [ 0.0000001100000000, -0.0000000700000000, -0.0001661700000000 ] - [ 0.0000290900000000, -0.0000000500000000, 0.0002053600000000 ] - [ -0.0000053400000000, 0.0000000900000000, 0.0002057200000000 ] - [ -0.0000457400000000, -0.0000232700000000, 0.0003704300000000 ] - [ -0.0000454800000000, 0.0000232200000000, 0.0000404300000000 ] - [ -0.0000005000000000, -0.0000001200000000, 0.0004777300000000 ] - [ 0.0000006300000000, -0.0000001600000000, 0.0004776500000000 ] - [ 0.0000008900000000, 0.0000000200000000, 0.0004776900000000 ] - [ 0.0000008600000000, -0.0000002600000000, 0.0004776900000000 ] - [ 0.0000002100000000, 0.0000001100000000, 0.0003169200000000 ] - [ -0.0000001900000000, 0.0000001300000000, 0.0003169800000000 ] - [ 0.0000002400000000, 0.0000004200000000, 0.0003169400000000 ] - [ 0.0000002900000000, -0.0000001100000000, 0.0003170200000000 ] - [ 0.0006032200000000, -0.0003475200000000, -0.0012175100000000 ] - [ 0.0006090100000000, 0.0003524900000000, -0.0000210100000000 ] - [ -0.0000000900000000, 0.0000000000000000, -0.0006264600000000 ] - [ -0.0000155600000000, -0.0000000400000000, -0.0006267800000000 ] - [ 0.0000080800000000, 0.0000301400000000, -0.0003094500000000 ] - [ 0.0000081800000000, -0.0000297100000000, -0.0001801800000000 ] - [ 0.0000278500000000, 0.0000001000000000, -0.0002447800000000 ] - [ -0.0000437300000000, 0.0000001600000000, -0.0002447100000000 ] - [ 0.0000026200000000, -0.0000001200000000, 0.0003515600000000 ] - [ -0.0000008200000000, -0.0000001200000000, 0.0003517000000000 ] - [ 0.0000000300000000, 0.0000003800000000, 0.0003515200000000 ] - [ 0.0000000300000000, -0.0000006400000000, 0.0003516100000000 ] - [ -0.0272931600000000, 0.0001846900000000, 0.0006138600000000 ] - [ 0.0106114700000000, 0.0000053700000000, 0.0003528800000000 ] - [ 0.0019916700000000, -0.0049853600000000, 0.0004605000000000 ] - [ 0.0019816900000000, 0.0049732000000000, 0.0002369000000000 ] - [ 0.0000307900000000, 0.0000000100000000, 0.0002779600000000 ] - [ 0.0000259300000000, -0.0000003700000000, 0.0002780100000000 ] - [ -0.0000495000000000, -0.0000430800000000, 0.0002359100000000 ] - [ -0.0000499500000000, 0.0000442900000000, 0.0003210200000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000001300000000, -0.0000000700000000, -0.0002472200000000 ] - [ 0.0000001300000000, -0.0000000700000000, -0.0002472200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002466800000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0002472200000000 ] - [ 0.0000048700000000, -0.0000028100000000, -0.0002238300000000 ] - [ -0.0000048700000000, -0.0000028100000000, -0.0002238300000000 ] - [ 0.0000000000000000, 0.0000056300000000, -0.0002238300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002239300000000 ] - [ 0.0000472600000000, 0.0000272900000000, -0.0001083300000000 ] - [ -0.0000472600000000, 0.0000272900000000, -0.0001083300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004451300000000 ] - [ 0.0000000000000000, -0.0000545700000000, -0.0001083300000000 ] - [ 0.0000002700000000, -0.0000001600000000, 0.0003295700000000 ] - [ -0.0000002700000000, -0.0000001600000000, 0.0003295700000000 ] - [ 0.0000000000000000, 0.0000003100000000, 0.0003295700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003294400000000 ] - [ 0.0077828800000000, 0.0044934500000000, 0.0090057800000000 ] - [ -0.0077828800000000, 0.0044934500000000, 0.0090057800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029932500000000 ] - [ 0.0000000000000000, -0.0089868900000000, 0.0090057800000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0002822100000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0002822100000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0002822100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002817200000000 ] - [ -0.0000025600000000, 0.0000014800000000, -0.0003139900000000 ] - [ 0.0000025600000000, 0.0000014800000000, -0.0003139900000000 ] - [ 0.0000000000000000, -0.0000029500000000, -0.0003139900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003641600000000 ] - [ -0.0000027200000000, -0.0000015700000000, -0.0004828900000000 ] - [ 0.0000027200000000, -0.0000015700000000, -0.0004828900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004804700000000 ] - [ 0.0000000000000000, 0.0000031400000000, -0.0004828900000000 ] - [ -0.0000000600000000, 0.0000000400000000, -0.0001160500000000 ] - [ 0.0000000600000000, 0.0000000400000000, -0.0001160500000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0001160500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001157800000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0001023100000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0001023100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001027700000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0001023100000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0000564700000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0000564700000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0000564700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000566500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001284900000000 ] - [ 0.0000000000000000, 0.0000002800000000, 0.0001219800000000 ] - [ -0.0000002400000000, -0.0000001400000000, 0.0001219800000000 ] - [ 0.0000002400000000, -0.0000001400000000, 0.0001219800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002045800000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0002061200000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0002061200000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0002061200000000 ] - [ 0.0000028900000000, 0.0000016700000000, -0.0003674400000000 ] - [ -0.0000028900000000, 0.0000016700000000, -0.0003674400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003765900000000 ] - [ 0.0000000000000000, -0.0000033400000000, -0.0003674400000000 ] - [ -0.0000000600000000, -0.0000000300000000, -0.0001590100000000 ] - [ 0.0000000600000000, -0.0000000300000000, -0.0001590100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001592900000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0001590100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007831400000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0007847100000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0007847100000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0007847100000000 ] - [ 0.0034847700000000, -0.0020119300000000, 0.0034390700000000 ] - [ -0.0034847700000000, -0.0020119300000000, 0.0034390700000000 ] - [ 0.0000000000000000, 0.0040238700000000, 0.0034390700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012475100000000 ] - [ 0.0000009500000000, -0.0000005500000000, -0.0003226000000000 ] - [ -0.0000009500000000, -0.0000005500000000, -0.0003226000000000 ] - [ 0.0000000000000000, 0.0000011000000000, -0.0003226000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003243300000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0000677700000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0000677700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000675700000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0000677700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004765700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004758600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004758600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004758600000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0002500800000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0002500800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002504100000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0002500800000000 ] - [ -0.0000000800000000, 0.0000000400000000, -0.0001021400000000 ] - [ 0.0000000800000000, 0.0000000400000000, -0.0001021400000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0001021400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001024500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001774100000000 ] - [ 0.0000000000000000, 0.0000364700000000, 0.0003130800000000 ] - [ -0.0000315800000000, -0.0000182300000000, 0.0003130800000000 ] - [ 0.0000315800000000, -0.0000182300000000, 0.0003130800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005394900000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0005403300000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0005403300000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0005403300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003799000000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003791100000000 ] - [ 0.0000000300000000, 0.0000000100000000, 0.0003791100000000 ] - [ -0.0000000300000000, 0.0000000100000000, 0.0003791100000000 ] - [ -0.0006075400000000, 0.0003507600000000, 0.0000406200000000 ] - [ 0.0006075400000000, 0.0003507600000000, 0.0000406200000000 ] - [ 0.0000000000000000, -0.0007015200000000, 0.0000406200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007223000000000 ] - [ -0.0000318300000000, -0.0000183800000000, -0.0001666600000000 ] - [ 0.0000318300000000, -0.0000183800000000, -0.0001666600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002245100000000 ] - [ 0.0000000000000000, 0.0000367600000000, -0.0001666600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004203700000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0004133700000000 ] - [ 0.0000002000000000, 0.0000001200000000, 0.0004133700000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0004133700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0363868200000000 ] - [ 0.0000000000000000, -0.0001324200000000, -0.0014135300000000 ] - [ 0.0001146800000000, 0.0000662100000000, -0.0014135300000000 ] - [ -0.0001146800000000, 0.0000662100000000, -0.0014135300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002510700000000 ] - [ 0.0000000000000000, -0.0001937800000000, 0.0003841600000000 ] - [ 0.0001678100000000, 0.0000968900000000, 0.0003841600000000 ] - [ -0.0001678100000000, 0.0000968900000000, 0.0003841600000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000001200000000, 0.0000000700000000, 0.0000056100000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0000056100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000050800000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0000056100000000 ] - [ -0.0000047200000000, 0.0000027300000000, 0.0000291000000000 ] - [ 0.0000047200000000, 0.0000027300000000, 0.0000291000000000 ] - [ 0.0000000000000000, -0.0000054500000000, 0.0000291000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000291200000000 ] - [ -0.0000459600000000, -0.0000265300000000, -0.0001398000000000 ] - [ 0.0000459600000000, -0.0000265300000000, -0.0001398000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001885800000000 ] - [ 0.0000000000000000, 0.0000530700000000, -0.0001398000000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0005802800000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0005802800000000 ] - [ 0.0000000000000000, -0.0000002700000000, 0.0005802800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005804000000000 ] - [ -0.0080235200000000, -0.0046323800000000, -0.0090419200000000 ] - [ 0.0080235200000000, -0.0046323800000000, -0.0090419200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029438600000000 ] - [ 0.0000000000000000, 0.0092647700000000, -0.0090419200000000 ] - [ 0.0000000600000000, -0.0000000400000000, -0.0000294800000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0000294800000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0000294800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000300000000000 ] - [ 0.0000025100000000, -0.0000014500000000, -0.0000807000000000 ] - [ -0.0000025100000000, -0.0000014500000000, -0.0000807000000000 ] - [ 0.0000000000000000, 0.0000029000000000, -0.0000807000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000300400000000 ] - [ 0.0000027300000000, 0.0000015700000000, -0.0002293200000000 ] - [ -0.0000027300000000, 0.0000015700000000, -0.0002293200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002317300000000 ] - [ 0.0000000000000000, -0.0000031500000000, -0.0002293200000000 ] - [ 0.0000000800000000, -0.0000000400000000, 0.0001364100000000 ] - [ -0.0000000800000000, -0.0000000400000000, 0.0001364100000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0001364100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001361000000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0001509200000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0001509200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001513700000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0001509200000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0001838700000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0001838700000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0001838700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001837300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000070100000000 ] - [ 0.0000000000000000, -0.0000002500000000, -0.0000004100000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0000004100000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0000004100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000812400000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0000796100000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0000796100000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0000796100000000 ] - [ -0.0000028400000000, -0.0000016400000000, -0.0004980000000000 ] - [ 0.0000028400000000, -0.0000016400000000, -0.0004980000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004890900000000 ] - [ 0.0000000000000000, 0.0000032800000000, -0.0004980000000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0002870000000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0002870000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002867700000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0002870000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006601400000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0006584600000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0006584600000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0006584600000000 ] - [ -0.0035364800000000, 0.0020417900000000, -0.0040469100000000 ] - [ 0.0035364800000000, 0.0020417900000000, -0.0040469100000000 ] - [ 0.0000000000000000, -0.0040835800000000, -0.0040469100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007042400000000 ] - [ -0.0000009700000000, 0.0000005600000000, -0.0004505600000000 ] - [ 0.0000009700000000, 0.0000005600000000, -0.0004505600000000 ] - [ 0.0000000000000000, -0.0000011200000000, -0.0004505600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004488800000000 ] - [ 0.0000000800000000, 0.0000000400000000, -0.0000593700000000 ] - [ -0.0000000800000000, 0.0000000400000000, -0.0000593700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000591000000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0000593700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003489400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003496000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003496000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003496000000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0003780600000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0003780600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003776100000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0003780600000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0002293200000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0002293200000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0002293200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002289800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002323000000000 ] - [ 0.0000000000000000, -0.0000363900000000, 0.0000957000000000 ] - [ 0.0000315100000000, 0.0000181900000000, 0.0000957000000000 ] - [ -0.0000315100000000, 0.0000181900000000, 0.0000957000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004150300000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0004141600000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0004141600000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0004141600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002529100000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0002537700000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0002537700000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0002537700000000 ] - [ 0.0005879900000000, -0.0003394700000000, -0.0012689500000000 ] - [ -0.0005879900000000, -0.0003394700000000, -0.0012689500000000 ] - [ 0.0000000000000000, 0.0006789500000000, -0.0012689500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005310000000000 ] - [ 0.0000320900000000, 0.0000185300000000, -0.0003204500000000 ] - [ -0.0000320900000000, 0.0000185300000000, -0.0003204500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002621900000000 ] - [ 0.0000000000000000, -0.0000370500000000, -0.0003204500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002832200000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0002900300000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0002900300000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0002900300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0375235200000000 ] - [ 0.0000000000000000, 0.0001256400000000, 0.0021013100000000 ] - [ -0.0001088000000000, -0.0000628200000000, 0.0021013100000000 ] - [ 0.0001088000000000, -0.0000628200000000, 0.0021013100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003007500000000 ] - [ 0.0000000000000000, 0.0001887900000000, 0.0001715100000000 ] - [ -0.0001635000000000, -0.0000943900000000, 0.0001715100000000 ] - [ 0.0001635000000000, -0.0000943900000000, 0.0001715100000000 ]- atom: 117 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000000400000000, -0.0000000400000000, -0.0001201900000000 ] - [ 0.0000000500000000, 0.0000000800000000, -0.0001200300000000 ] - [ 0.0000002200000000, -0.0000000600000000, -0.0001201100000000 ] - [ 0.0000001400000000, -0.0000000300000000, -0.0001201100000000 ] - [ 0.0000035300000000, -0.0000309000000000, -0.0001089400000000 ] - [ 0.0000052100000000, 0.0000297800000000, -0.0000835600000000 ] - [ -0.0000481600000000, 0.0000001100000000, -0.0000971200000000 ] - [ -0.0001479800000000, 0.0000028000000000, -0.0000963300000000 ] - [ 0.0056088400000000, 0.0030916700000000, 0.0057906600000000 ] - [ 0.0058707500000000, -0.0032899300000000, -0.0063162600000000 ] - [ -0.0009397200000000, -0.0000065000000000, -0.0001204500000000 ] - [ 0.0002142600000000, -0.0000150800000000, -0.0001165400000000 ] - [ 0.0000009600000000, 0.0000002900000000, 0.0004553000000000 ] - [ 0.0000009100000000, -0.0000005000000000, 0.0004538900000000 ] - [ 0.0000016400000000, -0.0000000800000000, 0.0004545900000000 ] - [ -0.0000018800000000, -0.0000001000000000, 0.0004545700000000 ] - [ -0.0000119200000000, -0.0000897200000000, 0.0001215000000000 ] - [ -0.0000121500000000, 0.0000895900000000, -0.0000663400000000 ] - [ -0.0001120800000000, 0.0000000200000000, 0.0000275300000000 ] - [ 0.0001432200000000, -0.0000001000000000, 0.0000274600000000 ] - [ -0.0000001600000000, 0.0000001700000000, -0.0001553100000000 ] - [ -0.0000001300000000, -0.0000002200000000, -0.0001552600000000 ] - [ 0.0000002000000000, -0.0000000800000000, -0.0001552600000000 ] - [ 0.0000004000000000, -0.0000000600000000, -0.0001552500000000 ] - [ -0.0000001400000000, 0.0000013700000000, -0.0001948200000000 ] - [ -0.0000001900000000, -0.0000015000000000, -0.0001979400000000 ] - [ 0.0000022900000000, -0.0000000500000000, -0.0001963300000000 ] - [ -0.0000026100000000, -0.0000000400000000, -0.0001963700000000 ] - [ -0.0000000600000000, -0.0000002400000000, -0.0003556900000000 ] - [ -0.0000000300000000, 0.0000002100000000, -0.0003556800000000 ] - [ 0.0000005000000000, 0.0000000200000000, -0.0003556800000000 ] - [ 0.0000004100000000, 0.0000000200000000, -0.0003556800000000 ] - [ 0.0000001400000000, -0.0000005000000000, 0.0000104800000000 ] - [ 0.0000002400000000, 0.0000003500000000, 0.0000107800000000 ] - [ -0.0000005100000000, -0.0000001100000000, 0.0000106000000000 ] - [ -0.0000006200000000, -0.0000000400000000, 0.0000106000000000 ] - [ -0.0000001200000000, -0.0000000200000000, 0.0000253100000000 ] - [ -0.0000001100000000, 0.0000000300000000, 0.0000249400000000 ] - [ 0.0000005900000000, -0.0000000100000000, 0.0000251100000000 ] - [ -0.0000000500000000, 0.0000000000000000, 0.0000251400000000 ] - [ 0.0000002000000000, 0.0000001000000000, -0.0001212300000000 ] - [ 0.0000002100000000, -0.0000003300000000, -0.0001212300000000 ] - [ 0.0000005800000000, -0.0000001100000000, -0.0001212300000000 ] - [ 0.0000006100000000, -0.0000001000000000, -0.0001212400000000 ] - [ -0.0000003200000000, 0.0000001300000000, 0.0000616500000000 ] - [ 0.0000000800000000, 0.0000001600000000, 0.0000616400000000 ] - [ -0.0000003400000000, -0.0000001000000000, 0.0000618000000000 ] - [ -0.0000003000000000, 0.0000003600000000, 0.0000615600000000 ] - [ 0.0000006900000000, -0.0000001300000000, 0.0001436900000000 ] - [ 0.0000002900000000, -0.0000001300000000, 0.0001435400000000 ] - [ 0.0000007500000000, 0.0000001400000000, 0.0001435200000000 ] - [ 0.0000007600000000, -0.0000004100000000, 0.0001435800000000 ] - [ 0.0004625200000000, 0.0002749400000000, -0.0009116000000000 ] - [ 0.0004687400000000, -0.0002805400000000, 0.0000570200000000 ] - [ -0.0000224600000000, 0.0000002000000000, -0.0004336800000000 ] - [ -0.0000154100000000, -0.0000034100000000, -0.0004372100000000 ] - [ -0.0000000800000000, 0.0000011100000000, -0.0002248300000000 ] - [ -0.0000000700000000, -0.0000008800000000, -0.0002229600000000 ] - [ -0.0000027700000000, 0.0000001300000000, -0.0002239400000000 ] - [ -0.0000018000000000, 0.0000001100000000, -0.0002239100000000 ] - [ 0.0000004500000000, -0.0000001000000000, 0.0007224200000000 ] - [ 0.0000014500000000, -0.0000001300000000, 0.0007224000000000 ] - [ 0.0000002600000000, -0.0000008400000000, 0.0007225000000000 ] - [ 0.0000002300000000, 0.0000005700000000, 0.0007223900000000 ] - [ 0.0000061500000000, 0.0000363400000000, -0.0002592700000000 ] - [ 0.0000061300000000, -0.0000364000000000, -0.0002858900000000 ] - [ 0.0000691100000000, -0.0000000800000000, -0.0002727300000000 ] - [ -0.0000882800000000, -0.0000001100000000, -0.0002726400000000 ] - [ 0.0000007200000000, -0.0000003200000000, -0.0003876200000000 ] - [ 0.0000007300000000, 0.0000001000000000, -0.0003879500000000 ] - [ 0.0000003800000000, -0.0000001200000000, -0.0003878300000000 ] - [ -0.0000000800000000, -0.0000001100000000, -0.0003877800000000 ] - [ 0.0000001000000000, 0.0000003500000000, 0.0000034000000000 ] - [ 0.0000000900000000, -0.0000000100000000, 0.0000034800000000 ] - [ -0.0000004300000000, 0.0000001600000000, 0.0000034700000000 ] - [ -0.0000002100000000, 0.0000001700000000, 0.0000034700000000 ] - [ -0.0000004000000000, 0.0000001300000000, 0.0004129000000000 ] - [ -0.0000000200000000, 0.0000001400000000, 0.0004128800000000 ] - [ -0.0000003400000000, -0.0000000400000000, 0.0004129200000000 ] - [ -0.0000003200000000, 0.0000003300000000, 0.0004128500000000 ] - [ -0.0000003300000000, -0.0000000300000000, -0.0003151900000000 ] - [ -0.0000003500000000, 0.0000004000000000, -0.0003152200000000 ] - [ 0.0000000600000000, 0.0000001700000000, -0.0003151800000000 ] - [ 0.0000000200000000, 0.0000001700000000, -0.0003152100000000 ] - [ -0.0000000100000000, 0.0000000700000000, -0.0001664600000000 ] - [ 0.0000000000000000, -0.0000002800000000, -0.0001664500000000 ] - [ 0.0000003000000000, -0.0000000900000000, -0.0001664300000000 ] - [ 0.0000004100000000, -0.0000000800000000, -0.0001664000000000 ] - [ 0.0000002700000000, -0.0000001200000000, 0.0002053100000000 ] - [ 0.0000014700000000, -0.0000001100000000, 0.0002052600000000 ] - [ 0.0000002900000000, -0.0000008000000000, 0.0002010300000000 ] - [ 0.0000003100000000, 0.0000005500000000, 0.0002095700000000 ] - [ 0.0000006300000000, -0.0000001200000000, 0.0004777700000000 ] - [ 0.0000003200000000, -0.0000001600000000, 0.0004776900000000 ] - [ 0.0000009400000000, 0.0000002300000000, 0.0004777900000000 ] - [ 0.0000009100000000, -0.0000004700000000, 0.0004776800000000 ] - [ -0.0000009500000000, 0.0000001100000000, 0.0003169400000000 ] - [ 0.0000002000000000, 0.0000001400000000, 0.0003169900000000 ] - [ 0.0000004100000000, 0.0000003000000000, 0.0003169500000000 ] - [ 0.0000004700000000, 0.0000000200000000, 0.0003170200000000 ] - [ 0.0018077400000000, -0.0022099900000000, 0.0028358100000000 ] - [ 0.0018045400000000, 0.0022317100000000, -0.0041149500000000 ] - [ -0.0020404100000000, 0.0000064200000000, -0.0006194400000000 ] - [ -0.0007393300000000, 0.0000044900000000, -0.0006244500000000 ] - [ -0.0000005100000000, -0.0000008900000000, -0.0002449000000000 ] - [ -0.0000005200000000, 0.0000012100000000, -0.0002450500000000 ] - [ -0.0000018700000000, 0.0000001600000000, -0.0002449800000000 ] - [ 0.0000012800000000, 0.0000001600000000, -0.0002449700000000 ] - [ 0.0000289000000000, 0.0000001800000000, 0.0003512800000000 ] - [ -0.0000049500000000, 0.0000005400000000, 0.0003522500000000 ] - [ -0.0000454000000000, -0.0000243100000000, 0.0003833900000000 ] - [ -0.0000464500000000, 0.0000229900000000, 0.0003197300000000 ] - [ 0.0000310100000000, 0.0000002200000000, 0.0003492800000000 ] - [ 0.0000258800000000, 0.0000003900000000, 0.0003495900000000 ] - [ -0.0000497700000000, -0.0000432400000000, 0.0005149100000000 ] - [ -0.0000495200000000, 0.0000439700000000, 0.0001837300000000 ] - [ -0.0269213300000000, 0.0002006200000000, 0.0005479100000000 ] - [ 0.0107511800000000, 0.0000052000000000, 0.0002815400000000 ] - [ 0.0019952300000000, -0.0050636100000000, 0.0004383000000000 ] - [ 0.0019854800000000, 0.0050520400000000, 0.0001160300000000 ]- atom: 117 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000000900000000, -0.0000000500000000, -0.0002469100000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0002469100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002466300000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0002469100000000 ] - [ 0.0000370800000000, -0.0000214100000000, -0.0000748700000000 ] - [ -0.0000370800000000, -0.0000214100000000, -0.0000748700000000 ] - [ 0.0000000000000000, 0.0000428100000000, -0.0000748700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004236800000000 ] - [ 0.0077892300000000, 0.0044971100000000, 0.0088400100000000 ] - [ -0.0077892300000000, 0.0044971100000000, 0.0088400100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028186000000000 ] - [ 0.0000000000000000, -0.0089942200000000, 0.0088400100000000 ] - [ -0.0000107600000000, 0.0000062100000000, 0.0003274900000000 ] - [ 0.0000107600000000, 0.0000062100000000, 0.0003274900000000 ] - [ 0.0000000000000000, -0.0000124200000000, 0.0003274900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003371600000000 ] - [ 0.0000610100000000, 0.0000352300000000, -0.0001075200000000 ] - [ -0.0000610100000000, 0.0000352300000000, -0.0001075200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000836000000000 ] - [ 0.0000000000000000, -0.0000704500000000, -0.0001075200000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0002820200000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0002820200000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0002820200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002815200000000 ] - [ 0.0000028600000000, -0.0000016500000000, -0.0003228900000000 ] - [ -0.0000028600000000, -0.0000016500000000, -0.0003228900000000 ] - [ 0.0000000000000000, 0.0000033000000000, -0.0003228900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003247500000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0004820400000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0004820400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004815100000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0004820400000000 ] - [ -0.0000001500000000, 0.0000000900000000, -0.0001158700000000 ] - [ 0.0000001500000000, 0.0000000900000000, -0.0001158700000000 ] - [ 0.0000000000000000, -0.0000001700000000, -0.0001158700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001162900000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0001019100000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0001019100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001015300000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0001019100000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0000564600000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0000564600000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0000564600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000567300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001222100000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001237300000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0001237300000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0001237300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002061100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002053400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002053400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002053400000000 ] - [ -0.0006357000000000, -0.0003670200000000, 0.0002187600000000 ] - [ 0.0006357000000000, -0.0003670200000000, 0.0002187600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005303800000000 ] - [ 0.0000000000000000, 0.0007340500000000, 0.0002187600000000 ] - [ -0.0000004600000000, -0.0000002600000000, -0.0001647200000000 ] - [ 0.0000004600000000, -0.0000002600000000, -0.0001647200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001354500000000 ] - [ 0.0000000000000000, 0.0000005300000000, -0.0001647200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007813800000000 ] - [ 0.0000000000000000, -0.0000050600000000, 0.0007847500000000 ] - [ 0.0000043800000000, 0.0000025300000000, 0.0007847500000000 ] - [ -0.0000043800000000, 0.0000025300000000, 0.0007847500000000 ] - [ 0.0000126900000000, -0.0000073200000000, -0.0002269000000000 ] - [ -0.0000126900000000, -0.0000073200000000, -0.0002269000000000 ] - [ 0.0000000000000000, 0.0000146500000000, -0.0002269000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001523400000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0003227200000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0003227200000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0003227200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003229200000000 ] - [ -0.0000000600000000, -0.0000000400000000, 0.0000679900000000 ] - [ 0.0000000600000000, -0.0000000400000000, 0.0000679900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000677800000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0000679900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004744000000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0004760800000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0004760800000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0004760800000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002503300000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002503300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002505500000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002503300000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0001024900000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0001024900000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0001024900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001018700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002641000000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0002679000000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0002679000000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0002679000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005405200000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0005398300000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0005398300000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0005398300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003784200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003792300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003792300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003792300000000 ] - [ 0.0034773400000000, -0.0020076400000000, 0.0030908100000000 ] - [ -0.0034773400000000, -0.0020076400000000, 0.0030908100000000 ] - [ 0.0000000000000000, 0.0040152900000000, 0.0030908100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016151200000000 ] - [ -0.0000004600000000, -0.0000002600000000, -0.0001803800000000 ] - [ 0.0000004600000000, -0.0000002600000000, -0.0001803800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001780700000000 ] - [ 0.0000000000000000, 0.0000005300000000, -0.0001803800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003229500000000 ] - [ 0.0000000000000000, 0.0001936200000000, 0.0004611400000000 ] - [ -0.0001676800000000, -0.0000968100000000, 0.0004611400000000 ] - [ 0.0001676800000000, -0.0000968100000000, 0.0004611400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003242900000000 ] - [ 0.0000000000000000, 0.0000491500000000, 0.0004550600000000 ] - [ -0.0000425700000000, -0.0000245800000000, 0.0004550600000000 ] - [ 0.0000425700000000, -0.0000245800000000, 0.0004550600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0364678600000000 ] - [ 0.0000000000000000, -0.0001897500000000, -0.0014557800000000 ] - [ 0.0001643300000000, 0.0000948700000000, -0.0014557800000000 ] - [ -0.0001643300000000, 0.0000948700000000, -0.0014557800000000 ]- atom: 117 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000001000000000, 0.0000000600000000, 0.0000052300000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0000052300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000049300000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0000052300000000 ] - [ -0.0000354300000000, 0.0000204500000000, -0.0001161300000000 ] - [ 0.0000354300000000, 0.0000204500000000, -0.0001161300000000 ] - [ 0.0000000000000000, -0.0000409100000000, -0.0001161300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002236200000000 ] - [ -0.0080301000000000, -0.0046361800000000, -0.0091833100000000 ] - [ 0.0080301000000000, -0.0046361800000000, -0.0091833100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030761700000000 ] - [ 0.0000000000000000, 0.0092723700000000, -0.0091833100000000 ] - [ 0.0000105200000000, -0.0000060800000000, 0.0005819100000000 ] - [ -0.0000105200000000, -0.0000060800000000, 0.0005819100000000 ] - [ 0.0000000000000000, 0.0000121500000000, 0.0005819100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005724900000000 ] - [ -0.0000615100000000, -0.0000355200000000, 0.0001620900000000 ] - [ 0.0000615100000000, -0.0000355200000000, 0.0001620900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001382100000000 ] - [ 0.0000000000000000, 0.0000710300000000, 0.0001620900000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0000297900000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0000297900000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0000297900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000302600000000 ] - [ -0.0000027800000000, 0.0000016100000000, -0.0000716100000000 ] - [ 0.0000027800000000, 0.0000016100000000, -0.0000716100000000 ] - [ 0.0000000000000000, -0.0000032200000000, -0.0000716100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000698000000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002302800000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002302800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002307700000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002302800000000 ] - [ 0.0000001500000000, -0.0000000800000000, 0.0001361300000000 ] - [ -0.0000001500000000, -0.0000000800000000, 0.0001361300000000 ] - [ 0.0000000000000000, 0.0000001700000000, 0.0001361300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001365100000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0001504800000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0001504800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001501300000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0001504800000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0001822000000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0001822000000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0001822000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001819700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000022700000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0000037600000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0000037600000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0000037600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000781600000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0000788100000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0000788100000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0000788100000000 ] - [ 0.0006156600000000, 0.0003554500000000, -0.0010607500000000 ] - [ -0.0006156600000000, 0.0003554500000000, -0.0010607500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003377800000000 ] - [ 0.0000000000000000, -0.0007109000000000, -0.0010607500000000 ] - [ 0.0000004300000000, 0.0000002500000000, -0.0002798500000000 ] - [ -0.0000004300000000, 0.0000002500000000, -0.0002798500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003085300000000 ] - [ 0.0000000000000000, -0.0000005000000000, -0.0002798500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006603800000000 ] - [ 0.0000000000000000, 0.0000049400000000, 0.0006570200000000 ] - [ -0.0000042700000000, -0.0000024700000000, 0.0006570200000000 ] - [ 0.0000042700000000, -0.0000024700000000, 0.0006570200000000 ] - [ -0.0000127200000000, 0.0000073400000000, -0.0003149400000000 ] - [ 0.0000127200000000, 0.0000073400000000, -0.0003149400000000 ] - [ 0.0000000000000000, -0.0000146900000000, -0.0003149400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003901100000000 ] - [ -0.0000002000000000, 0.0000001100000000, -0.0004487900000000 ] - [ 0.0000002000000000, 0.0000001100000000, -0.0004487900000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0004487900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004486500000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0000579400000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0000579400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000577300000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0000579400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003496100000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0003478700000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0003478700000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0003478700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003761300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003761300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003758100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003761300000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0002273300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0002273300000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0002273300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002279000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001431800000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0001393800000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0001393800000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0001393800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004124300000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0004130600000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0004130600000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0004130600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002528500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002520900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002520900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002520900000000 ] - [ -0.0035291500000000, 0.0020375600000000, -0.0044023200000000 ] - [ 0.0035291500000000, 0.0020375600000000, -0.0044023200000000 ] - [ 0.0000000000000000, -0.0040751100000000, -0.0044023200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003675500000000 ] - [ 0.0000004500000000, 0.0000002600000000, -0.0003048400000000 ] - [ -0.0000004500000000, 0.0000002600000000, -0.0003048400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003071400000000 ] - [ 0.0000000000000000, -0.0000005200000000, -0.0003048400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003762400000000 ] - [ 0.0000000000000000, -0.0001885000000000, 0.0002418600000000 ] - [ 0.0001632400000000, 0.0000942500000000, 0.0002418600000000 ] - [ -0.0001632400000000, 0.0000942500000000, 0.0002418600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003724900000000 ] - [ 0.0000000000000000, -0.0000492300000000, 0.0002410200000000 ] - [ 0.0000426300000000, 0.0000246200000000, 0.0002410200000000 ] - [ -0.0000426300000000, 0.0000246200000000, 0.0002410200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0374581100000000 ] - [ 0.0000000000000000, 0.0001821100000000, 0.0019990300000000 ] - [ -0.0001577100000000, -0.0000910600000000, 0.0019990300000000 ] - [ 0.0001577100000000, -0.0000910600000000, 0.0019990300000000 ]