# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ceea597-70c2-4c7c-b72b-d34e6fe2ac27/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 BaNa2Mg(PO4)2 / P-3 (147) / materials id 861906](https://mdr.nims.go.jp/datasets/f5d30ef1-e987-49dc-bf7e-609d66e1e165) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.302853170000000, 0.000000060000000, 0.000000000000000 ] # a - [ -2.651426640000000, 4.592405530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.982943790000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318740150000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.681259850000000 ] mass: 22.989769 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: P # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.242849940000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.757150060000000 ] mass: 30.973762 - symbol: O # 7 coordinates: [ 0.872803590000000, 0.227866760000000, 0.321154980000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.355063170000000, 0.127196410000000, 0.321154980000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.772133240000000, 0.644936830000000, 0.321154980000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.023177260000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.976822740000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.227866760000000, 0.355063170000000, 0.678845020000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.644936830000000, 0.872803590000000, 0.678845020000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.127196410000000, 0.772133240000000, 0.678845020000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.188577726255897, 0.108875403933571, 0.000000000000000 ] # a* - [ -0.000000002463777, 0.217750803350216, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143206078993799 ] # c*unit_cell: lattice: - [ 5.302853170000000, 0.000000060000000, 0.000000000000000 ] # a - [ -2.651426640000000, 4.592405530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.982943790000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318740150000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.681259850000000 ] mass: 22.989769 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.242849940000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.757150060000000 ] mass: 30.973762 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.872803590000000, 0.227866760000000, 0.321154980000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.355063170000000, 0.127196410000000, 0.321154980000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.772133240000000, 0.644936830000000, 0.321154980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.023177260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.976822740000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.227866760000000, 0.355063170000000, 0.678845020000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.644936830000000, 0.872803590000000, 0.678845020000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.127196410000000, 0.772133240000000, 0.678845020000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 10.605706339999999, 0.000000120000000, 0.000000000000000 ] # a - [ -5.302853280000000, 9.184811059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.965887580000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.159370075000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.159370075000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.159370075000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.159370075000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.659370075000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.659370075000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.659370075000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.659370075000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.340629925000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.340629925000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.340629925000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.340629925000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.840629925000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.840629925000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.840629925000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.840629925000000 ] mass: 22.989769 reduced_to: 17 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: P # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.121424970000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.121424970000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.121424970000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.121424970000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.621424970000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.621424970000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.621424970000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.621424970000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.378575030000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.378575030000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.378575030000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.378575030000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.878575030000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.878575030000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.878575030000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.878575030000000 ] mass: 30.973762 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.436401795000000, 0.113933380000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.936401795000000, 0.113933380000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.436401795000000, 0.613933380000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.936401795000000, 0.613933380000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.436401795000000, 0.113933380000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.936401795000000, 0.113933380000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.436401795000000, 0.613933380000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.936401795000000, 0.613933380000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.177531585000000, 0.063598205000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.677531585000000, 0.063598205000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.177531585000000, 0.563598205000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.677531585000000, 0.563598205000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.177531585000000, 0.063598205000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.677531585000000, 0.063598205000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.177531585000000, 0.563598205000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.677531585000000, 0.563598205000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.386066620000000, 0.322468415000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.886066620000000, 0.322468415000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.386066620000000, 0.822468415000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.886066620000000, 0.822468415000000, 0.160577490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.386066620000000, 0.322468415000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.886066620000000, 0.322468415000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.386066620000000, 0.822468415000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.886066620000000, 0.822468415000000, 0.660577490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.011588630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.011588630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.011588630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.011588630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.511588630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.511588630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.511588630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.511588630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.488411370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.488411370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.488411370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.488411370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.988411370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.988411370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.988411370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.988411370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.113933380000000, 0.177531585000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.613933380000000, 0.177531585000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.113933380000000, 0.677531585000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.613933380000000, 0.677531585000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.113933380000000, 0.177531585000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.613933380000000, 0.177531585000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.113933380000000, 0.677531585000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.613933380000000, 0.677531585000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.322468415000000, 0.436401795000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.822468415000000, 0.436401795000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.322468415000000, 0.936401795000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.822468415000000, 0.936401795000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.322468415000000, 0.436401795000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.822468415000000, 0.436401795000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.322468415000000, 0.936401795000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.822468415000000, 0.936401795000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.063598205000000, 0.386066620000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.563598205000000, 0.386066620000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.063598205000000, 0.886066620000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.563598205000000, 0.886066620000000, 0.339422510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.063598205000000, 0.386066620000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.563598205000000, 0.386066620000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.063598205000000, 0.886066620000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.563598205000000, 0.886066620000000, 0.839422510000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Ba) - [ 2.724999960000000, -0.044142200000000, 0.000000000000000 ] - [ 0.044142210000000, 2.724999960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.546518120000000 ]- # 2 (Na) - [ 1.099290550000000, 0.015388730000000, 0.000000000000000 ] - [ -0.015388730000000, 1.099290550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.227268910000000 ]- # 3 (Na) - [ 1.099290550000000, 0.015388730000000, 0.000000000000000 ] - [ -0.015388730000000, 1.099290550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.227268910000000 ]- # 4 (Mg) - [ 2.290184460000000, -0.139795880000000, 0.000000000000000 ] - [ 0.139795880000000, 2.290184460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.551759440000000 ]- # 5 (P) - [ 3.228243030000000, 0.124472800000000, 0.000000000000000 ] - [ -0.124472800000000, 3.228243030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.885210930000000 ]- # 6 (P) - [ 3.228243030000000, 0.124472800000000, 0.000000000000000 ] - [ -0.124472800000000, 3.228243030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.885210930000000 ]- # 7 (O) - [ -2.234392430000000, 0.449309320000000, -0.316230110000000 ] - [ 0.476099840000000, -1.395480960000000, 0.120821310000000 ] - [ -0.313745720000000, 0.095314050000000, -1.557575660000000 ]- # 8 (O) - [ -2.005922748219776, -0.608006872957703, 0.262749379010774 ] - [ -0.581216351623407, -1.623950641780224, 0.213452653637128 ] - [ 0.239417248417524, 0.224054738926625, -1.557575660000000 ]- # 9 (O) - [ -1.204494906753636, 0.118511771428098, 0.053480730989226 ] - [ 0.145302293113789, -2.425378483246365, -0.334273963637128 ] - [ 0.074328471582475, -0.319368788926625, -1.557575660000000 ]- # 10 (O) - [ -1.390315710000000, -0.007706710000000, 0.000000000000000 ] - [ 0.007706710000000, -1.390315710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.988891620000000 ]- # 11 (O) - [ -1.390315710000000, -0.007706710000000, 0.000000000000000 ] - [ 0.007706710000000, -1.390315710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.988891620000000 ]- # 12 (O) - [ -1.204494906753636, 0.118511771428098, 0.053480730989226 ] - [ 0.145302293113789, -2.425378483246365, -0.334273963637128 ] - [ 0.074328471582475, -0.319368788926625, -1.557575660000000 ]- # 13 (O) - [ -2.005922748219776, -0.608006872957703, 0.262749379010774 ] - [ -0.581216351623407, -1.623950641780224, 0.213452653637128 ] - [ 0.239417248417524, 0.224054738926625, -1.557575660000000 ]- # 14 (O) - [ -2.234392430000000, 0.449309320000000, -0.316230110000000 ] - [ 0.476099840000000, -1.395480960000000, 0.120821310000000 ] - [ -0.313745720000000, 0.095314050000000, -1.557575660000000 ]dielectric_constant: - [ 2.859274220000000, 0.000000160000000, 0.000000000000000 ] - [ -0.000000160000000, 2.859274220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.836294290000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000001131466, 0.0000000000000000 ] forces: - [ -0.0445630300000000, 0.0000004100000000, -0.0000018200000000 ] - [ 0.0099832900000000, -0.0001784500000000, -0.0000495300000000 ] - [ -0.0000362000000000, -0.0056055200000000, 0.0018383600000000 ] - [ 0.0002730300000000, 0.0057856600000000, -0.0017905300000000 ] - [ -0.0008252100000000, 0.0000008200000000, 0.0000005600000000 ] - [ 0.0007190100000000, 0.0000036800000000, 0.0000401000000000 ] - [ 0.0000128000000000, -0.0004103100000000, -0.0001315500000000 ] - [ 0.0000067600000000, 0.0004083100000000, 0.0000909500000000 ] - [ -0.0026468400000000, -0.0000605500000000, 0.0000592200000000 ] - [ 0.0016319100000000, 0.0000711200000000, 0.0000179400000000 ] - [ 0.0022411800000000, -0.0029310000000000, 0.0037224000000000 ] - [ 0.0022792700000000, 0.0027338700000000, -0.0037095600000000 ] - [ -0.0002053800000000, 0.0000267500000000, -0.0000748600000000 ] - [ 0.0001485400000000, -0.0000366500000000, 0.0000159900000000 ] - [ 0.0001989500000000, -0.0001988700000000, -0.0010927600000000 ] - [ 0.0001944800000000, 0.0002661500000000, 0.0012191400000000 ] - [ 0.0002148500000000, 0.0002953900000000, 0.0011885300000000 ] - [ 0.0002231000000000, -0.0001697600000000, -0.0011240000000000 ] - [ 0.0001704700000000, -0.0000080900000000, -0.0000153400000000 ] - [ -0.0001847200000000, 0.0000586800000000, -0.0001131300000000 ] - [ 0.0023024800000000, 0.0027843000000000, -0.0037736800000000 ] - [ 0.0022594500000000, -0.0028809000000000, 0.0036581700000000 ] - [ 0.0016542900000000, 0.0000926000000000, -0.0000177200000000 ] - [ -0.0026243900000000, -0.0000150500000000, 0.0000435600000000 ] - [ -0.0070951300000000, 0.0001128000000000, -0.0000273700000000 ] - [ 0.0032373700000000, -0.0002041400000000, -0.0000092000000000 ] - [ -0.0000999000000000, -0.0018024600000000, -0.0008323500000000 ] - [ 0.0001853300000000, 0.0018896100000000, 0.0008482900000000 ] - [ -0.0070888400000000, 0.0001300300000000, 0.0000281100000000 ] - [ 0.0032397700000000, -0.0002003500000000, -0.0000206400000000 ] - [ -0.0000962800000000, -0.0018075300000000, -0.0008321900000000 ] - [ 0.0001783400000000, 0.0018839600000000, 0.0008477900000000 ] - [ 0.0127945900000000, 0.0099935200000000, 0.0145287000000000 ] - [ 0.0119039600000000, -0.0080275100000000, -0.0146106300000000 ] - [ 0.0011462900000000, -0.0006321600000000, 0.0002110600000000 ] - [ -0.0032788800000000, 0.0017140900000000, 0.0008493700000000 ] - [ 0.0004328900000000, 0.0008447100000000, -0.0003933200000000 ] - [ 0.0002042600000000, -0.0008564800000000, 0.0009012600000000 ] - [ 0.0010240200000000, -0.0000723500000000, 0.0002100500000000 ] - [ -0.0011542200000000, 0.0002006100000000, 0.0001245100000000 ] - [ -0.0011539100000000, 0.0001927800000000, -0.0002969000000000 ] - [ 0.0010245700000000, -0.0000731000000000, -0.0002100700000000 ] - [ 0.0001971300000000, -0.0008649900000000, 0.0004802600000000 ] - [ 0.0004451100000000, 0.0008362100000000, -0.0008156700000000 ] - [ -0.0032653400000000, 0.0016110200000000, 0.0004817100000000 ] - [ 0.0011484400000000, -0.0006213300000000, -0.0002103800000000 ] - [ 0.0119404900000000, -0.0081361500000000, -0.0151936000000000 ] - [ 0.0127355500000000, 0.0099029100000000, 0.0139448200000000 ] - [ -0.0057892600000000, 0.0007972700000000, -0.0032706000000000 ] - [ 0.0045486400000000, -0.0004971400000000, -0.0001574700000000 ] - [ -0.0005990000000000, -0.0005998500000000, -0.0001235600000000 ] - [ 0.0011839000000000, 0.0004999100000000, -0.0004230600000000 ] - [ -0.0004635900000000, -0.0001829900000000, 0.0001853400000000 ] - [ 0.0002623800000000, 0.0007380300000000, -0.0011244100000000 ] - [ -0.0007286300000000, -0.0000622100000000, -0.0007907600000000 ] - [ 0.0006363100000000, 0.0002969900000000, 0.0003625000000000 ] - [ 0.0048439500000000, -0.0001110000000000, 0.0003157700000000 ] - [ -0.0046048900000000, -0.0011792300000000, 0.0027862200000000 ] - [ 0.0001074700000000, 0.0006579700000000, -0.0003279000000000 ] - [ 0.0000908700000000, -0.0007799700000000, -0.0003730300000000 ] - [ 0.0001720000000000, -0.0006474200000000, 0.0007659600000000 ] - [ -0.0001921400000000, 0.0004799000000000, -0.0009605700000000 ] - [ -0.0003706100000000, 0.0001332600000000, 0.0001509800000000 ] - [ 0.0006444200000000, -0.0001184400000000, -0.0007033400000000 ] - [ -0.0004079800000000, -0.0057003000000000, -0.0031912300000000 ] - [ -0.0016366100000000, 0.0047590200000000, 0.0028205500000000 ] - [ -0.0014845500000000, 0.0002877400000000, -0.0003627200000000 ] - [ 0.0042036700000000, -0.0005562100000000, -0.0008550400000000 ] - [ -0.0000834300000000, -0.0006828500000000, -0.0002152000000000 ] - [ -0.0001145700000000, 0.0004547100000000, -0.0002946200000000 ] - [ -0.0008673500000000, -0.0000131000000000, -0.0001731800000000 ] - [ 0.0012684000000000, -0.0003939100000000, -0.0004593900000000 ] - [ -0.0040995600000000, -0.0043581300000000, -0.0022412300000000 ] - [ -0.0039656700000000, 0.0042511300000000, 0.0033750200000000 ] - [ -0.0017869500000000, 0.0000845100000000, 0.0003968600000000 ] - [ 0.0034266400000000, -0.0003470400000000, 0.0000667800000000 ] - [ -0.0000872000000000, -0.0001715200000000, 0.0006673100000000 ] - [ -0.0000329800000000, 0.0001532000000000, 0.0001377200000000 ] - [ -0.0002172600000000, 0.0000236200000000, 0.0003914600000000 ] - [ 0.0002211000000000, -0.0000577500000000, 0.0003822400000000 ] - [ 0.0002212400000000, -0.0000572500000000, -0.0004090700000000 ] - [ -0.0002176000000000, 0.0000222300000000, -0.0003917400000000 ] - [ -0.0000311100000000, 0.0001531800000000, -0.0006517000000000 ] - [ -0.0000893200000000, -0.0001717400000000, -0.0001236800000000 ] - [ 0.0034269500000000, -0.0003065500000000, -0.0007178400000000 ] - [ -0.0017876200000000, 0.0000724600000000, -0.0004049600000000 ] - [ -0.0038067000000000, 0.0042016800000000, 0.0025656400000000 ] - [ -0.0042473600000000, -0.0044090100000000, -0.0030573700000000 ] - [ 0.0013594500000000, -0.0001465700000000, 0.0000826500000000 ] - [ -0.0007765400000000, 0.0002253700000000, 0.0003634500000000 ] - [ -0.0000217300000000, 0.0006975500000000, 0.0002472900000000 ] - [ 0.0000032200000000, -0.0004419100000000, 0.0003274100000000 ] - [ 0.0042906300000000, -0.0003165200000000, -0.0003072300000000 ] - [ -0.0013918200000000, 0.0005142000000000, 0.0001799900000000 ] - [ -0.0015425000000000, 0.0050108100000000, 0.0033808400000000 ] - [ -0.0003206200000000, -0.0054425700000000, -0.0026290600000000 ] - [ 0.0003989900000000, -0.0001622500000000, -0.0001627300000000 ] - [ -0.0006203000000000, 0.0000825500000000, 0.0006934500000000 ] - [ -0.0004350900000000, 0.0004379400000000, -0.0004233700000000 ] - [ -0.0000800100000000, -0.0006897800000000, 0.0013109900000000 ] - [ -0.0001390700000000, -0.0008023700000000, 0.0001542800000000 ] - [ -0.0001438800000000, 0.0006049700000000, 0.0002141500000000 ] - [ -0.0048499800000000, -0.0012133900000000, 0.0033496300000000 ] - [ 0.0044327200000000, -0.0002291500000000, 0.0007082900000000 ] - [ 0.0007748200000000, 0.0000759700000000, 0.0009075900000000 ] - [ -0.0005899500000000, -0.0002871900000000, -0.0002456200000000 ] - [ 0.0004092200000000, 0.0005187600000000, -0.0005759000000000 ] - [ -0.0003261700000000, -0.0004027100000000, 0.0007258800000000 ] - [ 0.0012985700000000, 0.0002910500000000, 0.0001106800000000 ] - [ -0.0004601300000000, -0.0008260900000000, 0.0004233400000000 ] - [ 0.0047997900000000, -0.0007878200000000, 0.0003007300000000 ] - [ -0.0056492700000000, 0.0005796300000000, -0.0027074300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1032920000000000 ] - [ -0.0000479200000000, -0.0020958700000000, -0.0049695400000000 ] - [ 0.0018390400000000, 0.0010064400000000, -0.0049695400000000 ] - [ -0.0017911200000000, 0.0010894400000000, -0.0049695400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044372900000000 ] - [ 0.0000403900000000, 0.0001267800000000, 0.0025869000000000 ] - [ -0.0001299900000000, -0.0000284100000000, 0.0025869000000000 ] - [ 0.0000896000000000, -0.0000983700000000, 0.0025869000000000 ] - [ 0.0000740100000000, 0.0047978200000000, 0.0003959000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002571800000000 ] - [ 0.0041180300000000, -0.0024630000000000, 0.0003959000000000 ] - [ -0.0041920400000000, -0.0023348200000000, 0.0003959000000000 ] - [ 0.0000618100000000, -0.0007547300000000, 0.0018289500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004655500000000 ] - [ -0.0006845200000000, 0.0003238400000000, 0.0018289500000000 ] - [ 0.0006227100000000, 0.0004308900000000, 0.0018289500000000 ] - [ 0.0006263800000000, 0.0004325700000000, 0.0017944900000000 ] - [ -0.0006878100000000, 0.0003261800000000, 0.0017944900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004301600000000 ] - [ 0.0000614200000000, -0.0007587500000000, 0.0017944900000000 ] - [ -0.0041697600000000, -0.0023216400000000, 0.0003732000000000 ] - [ 0.0040954800000000, -0.0024503000000000, 0.0003732000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002850600000000 ] - [ 0.0000742900000000, 0.0047719400000000, 0.0003732000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0185964200000000 ] - [ -0.0000529900000000, -0.0009809100000000, 0.0012938000000000 ] - [ 0.0008759900000000, 0.0004445700000000, 0.0012938000000000 ] - [ -0.0008230000000000, 0.0005363400000000, 0.0012938000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0183535300000000 ] - [ -0.0000522200000000, -0.0009807100000000, 0.0013035000000000 ] - [ 0.0008754300000000, 0.0004451400000000, 0.0013035000000000 ] - [ -0.0008232100000000, 0.0005355700000000, 0.0013035000000000 ] - [ 0.0170371100000000, 0.0124270900000000, -0.0073618800000000 ] - [ -0.0192807300000000, 0.0085410200000000, -0.0073618800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039316700000000 ] - [ 0.0022436200000000, -0.0209681100000000, -0.0073618800000000 ] - [ -0.0021571200000000, -0.0013497000000000, 0.0038596200000000 ] - [ 0.0022474400000000, -0.0011932700000000, 0.0038596200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030003100000000 ] - [ -0.0000903100000000, 0.0025429700000000, 0.0038596200000000 ] - [ -0.0000930600000000, 0.0025602200000000, 0.0034390400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025753100000000 ] - [ 0.0022637500000000, -0.0011995200000000, 0.0034390400000000 ] - [ -0.0021706900000000, -0.0013607000000000, 0.0034390400000000 ] - [ 0.0022383200000000, -0.0208801300000000, -0.0076898300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043347400000000 ] - [ -0.0192018800000000, 0.0085016200000000, -0.0076898300000000 ] - [ 0.0169635600000000, 0.0123785000000000, -0.0076898300000000 ] - [ -0.0046622400000000, -0.0005436100000000, 0.0010116000000000 ] - [ 0.0042476800000000, -0.0011264600000000, 0.0094497000000000 ] - [ 0.0007341900000000, -0.0001767200000000, 0.0010670600000000 ] - [ -0.0030556600000000, 0.0038526500000000, 0.0009894700000000 ] - [ 0.0004902100000000, 0.0003747100000000, -0.0014025700000000 ] - [ -0.0018695100000000, 0.0010049900000000, -0.0037577500000000 ] - [ -0.0004060900000000, 0.0001684600000000, -0.0016803500000000 ] - [ -0.0000739800000000, -0.0006612000000000, -0.0016656500000000 ] - [ -0.0030993800000000, -0.0031153700000000, 0.0094497000000000 ] - [ 0.0048643300000000, 0.0007199600000000, 0.0009894700000000 ] - [ -0.0005201400000000, -0.0005474700000000, 0.0010670600000000 ] - [ 0.0018603400000000, 0.0043094300000000, 0.0010116000000000 ] - [ 0.0018051000000000, 0.0011165500000000, -0.0037577500000000 ] - [ -0.0005356200000000, 0.0003946700000000, -0.0016656500000000 ] - [ 0.0003489300000000, 0.0002674500000000, -0.0016803500000000 ] - [ 0.0000794000000000, -0.0006118900000000, -0.0014025700000000 ] - [ -0.0018086700000000, -0.0045726100000000, 0.0009894700000000 ] - [ 0.0028019000000000, -0.0037658100000000, 0.0010116000000000 ] - [ -0.0002140500000000, 0.0007241900000000, 0.0010670600000000 ] - [ -0.0011483000000000, 0.0042418300000000, 0.0094497000000000 ] - [ 0.0006096100000000, 0.0002665300000000, -0.0016656500000000 ] - [ -0.0005696100000000, 0.0002371800000000, -0.0014025700000000 ] - [ 0.0000571500000000, -0.0004359100000000, -0.0016803500000000 ] - [ 0.0000644100000000, -0.0021215400000000, -0.0037577500000000 ] - [ -0.0025265700000000, -0.0018119400000000, 0.0090474000000000 ] - [ 0.0028324700000000, -0.0012821000000000, 0.0090474000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030953000000000 ] - [ -0.0003059000000000, 0.0030940400000000, 0.0090474000000000 ] - [ 0.0003094900000000, 0.0002174500000000, -0.0021454000000000 ] - [ -0.0003430600000000, 0.0001593000000000, -0.0021454000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014895100000000 ] - [ 0.0000335700000000, -0.0003767500000000, -0.0021454000000000 ] - [ 0.0000339900000000, -0.0003809500000000, -0.0029333900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022658200000000 ] - [ -0.0003469000000000, 0.0001610300000000, -0.0029333900000000 ] - [ 0.0003129100000000, 0.0002199100000000, -0.0029333900000000 ] - [ -0.0003041400000000, 0.0031184400000000, 0.0082037100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022908600000000 ] - [ 0.0028527200000000, -0.0012958300000000, 0.0082037100000000 ] - [ -0.0025485800000000, -0.0018226100000000, 0.0082037100000000 ] - [ 0.0001628200000000, -0.0018972400000000, -0.0032281600000000 ] - [ 0.0001554200000000, -0.0001984700000000, -0.0011368300000000 ] - [ -0.0004739400000000, 0.0004767400000000, -0.0008595000000000 ] - [ 0.0007096300000000, 0.0005066800000000, -0.0011232100000000 ] - [ -0.0010014500000000, 0.0047468300000000, 0.0095308900000000 ] - [ -0.0001141200000000, 0.0009555100000000, 0.0015988600000000 ] - [ 0.0028890400000000, -0.0035314300000000, 0.0015370600000000 ] - [ -0.0016954600000000, -0.0043258200000000, 0.0015133000000000 ] - [ -0.0001759000000000, -0.0006488100000000, -0.0008595000000000 ] - [ 0.0000941800000000, 0.0002338300000000, -0.0011368300000000 ] - [ -0.0007936100000000, 0.0003612200000000, -0.0011232100000000 ] - [ 0.0015616500000000, 0.0010896200000000, -0.0032281600000000 ] - [ 0.0016137900000000, 0.0042677000000000, 0.0015370600000000 ] - [ -0.0007704400000000, -0.0005765900000000, 0.0015988600000000 ] - [ 0.0045940000000000, 0.0006946000000000, 0.0015133000000000 ] - [ -0.0036101500000000, -0.0032406900000000, 0.0095308900000000 ] - [ 0.0000839800000000, -0.0008679000000000, -0.0011232100000000 ] - [ -0.0002495900000000, -0.0000353600000000, -0.0011368300000000 ] - [ -0.0017244600000000, 0.0008076200000000, -0.0032281600000000 ] - [ 0.0006498400000000, 0.0001720700000000, -0.0008595000000000 ] - [ -0.0028985400000000, 0.0036312200000000, 0.0015133000000000 ] - [ 0.0008845600000000, -0.0003789200000000, 0.0015988600000000 ] - [ 0.0046116000000000, -0.0015061400000000, 0.0095308900000000 ] - [ -0.0045028300000000, -0.0007362600000000, 0.0015370600000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000001131466, 0.0000000000000000 ] forces: - [ -0.0026371200000000, 0.0000952700000000, 0.0000778600000000 ] - [ 0.0016421800000000, -0.0000852200000000, -0.0000034000000000 ] - [ 0.0022501700000000, -0.0027707900000000, 0.0040904900000000 ] - [ 0.0022934900000000, 0.0028924200000000, -0.0041944100000000 ] - [ -0.0001951100000000, -0.0000477400000000, 0.0000609600000000 ] - [ 0.0001595400000000, 0.0000219800000000, 0.0000002400000000 ] - [ 0.0002126200000000, -0.0002767400000000, -0.0006874100000000 ] - [ 0.0002029000000000, 0.0001885000000000, 0.0006257800000000 ] - [ -0.0333122300000000, 0.0000875000000000, 0.0000305200000000 ] - [ 0.0020716000000000, -0.0000011100000000, 0.0000199700000000 ] - [ 0.0002528600000000, -0.0010855300000000, 0.0000389100000000 ] - [ 0.0002237400000000, 0.0010408400000000, -0.0000077600000000 ] - [ -0.0000786200000000, -0.0000148700000000, 0.0000166600000000 ] - [ 0.0000712500000000, -0.0000141200000000, 0.0000194000000000 ] - [ -0.0000133300000000, -0.0000641700000000, 0.0000261100000000 ] - [ -0.0000144500000000, 0.0000340700000000, 0.0000036000000000 ] - [ 0.0006174000000000, -0.0006856100000000, 0.0014425700000000 ] - [ 0.0005841900000000, 0.0007295300000000, -0.0013906100000000 ] - [ -0.0006258100000000, -0.0000072300000000, -0.0000936700000000 ] - [ 0.0002193200000000, 0.0000154000000000, -0.0000156800000000 ] - [ 0.0000067700000000, -0.0000402500000000, -0.0005181300000000 ] - [ 0.0000046600000000, 0.0000720100000000, 0.0004617500000000 ] - [ -0.0000911900000000, 0.0000111900000000, 0.0000060700000000 ] - [ 0.0001284800000000, 0.0000152600000000, -0.0000168300000000 ] - [ -0.0035279000000000, 0.0001725500000000, -0.0001553100000000 ] - [ 0.0015705200000000, -0.0001587900000000, 0.0000010500000000 ] - [ 0.0042849200000000, -0.0046191000000000, -0.0034221400000000 ] - [ 0.0045649400000000, 0.0045516900000000, 0.0036118400000000 ] - [ -0.0000924900000000, -0.0000061500000000, 0.0000103700000000 ] - [ 0.0001045500000000, 0.0000191400000000, -0.0000004300000000 ] - [ -0.0000217800000000, -0.0000377100000000, 0.0001410300000000 ] - [ -0.0000342500000000, 0.0000375500000000, -0.0001512800000000 ] - [ 0.0106308600000000, -0.0114111500000000, -0.0040097600000000 ] - [ 0.0092834300000000, 0.0108988600000000, 0.0042041200000000 ] - [ -0.0094461300000000, -0.0013201300000000, 0.0004232100000000 ] - [ 0.0022555400000000, 0.0003902400000000, 0.0002094500000000 ] - [ 0.0000091200000000, -0.0000905200000000, 0.0003374200000000 ] - [ -0.0000337900000000, 0.0001090800000000, 0.0000425200000000 ] - [ -0.0001845900000000, -0.0000321700000000, 0.0002502200000000 ] - [ 0.0002386400000000, 0.0000174900000000, 0.0002103100000000 ] - [ -0.0088062500000000, 0.0000260100000000, -0.0002405100000000 ] - [ 0.0023036400000000, -0.0000233400000000, -0.0002644300000000 ] - [ 0.0001984500000000, -0.0012407000000000, -0.0000993800000000 ] - [ 0.0001994900000000, 0.0011921600000000, -0.0002633900000000 ] - [ -0.0004939500000000, 0.0000119600000000, -0.0001940500000000 ] - [ 0.0010342200000000, 0.0000071400000000, -0.0001693200000000 ] - [ -0.0000356100000000, -0.0006182000000000, -0.0005553400000000 ] - [ -0.0000410700000000, 0.0006200800000000, 0.0000893000000000 ] - [ -0.0035630900000000, 0.0024503100000000, -0.0005964600000000 ] - [ 0.0042146900000000, 0.0012838500000000, -0.0003344100000000 ] - [ 0.0028550100000000, -0.0036275200000000, 0.0005206800000000 ] - [ -0.0015033800000000, 0.0009801100000000, -0.0004811400000000 ] - [ -0.0001555200000000, 0.0001499900000000, -0.0003033300000000 ] - [ 0.0000288100000000, 0.0000645000000000, -0.0002435200000000 ] - [ 0.0000469600000000, 0.0000652200000000, -0.0002856900000000 ] - [ -0.0002274900000000, 0.0001871100000000, -0.0002435700000000 ] - [ 0.0004257500000000, 0.0044825600000000, -0.0001282700000000 ] - [ -0.0022795900000000, -0.0024021900000000, 0.0000477400000000 ] - [ 0.0057806700000000, -0.0008727300000000, -0.0010739000000000 ] - [ -0.0015574200000000, -0.0010805000000000, -0.0000386100000000 ] - [ 0.0001830600000000, 0.0000777900000000, -0.0003035100000000 ] - [ 0.0000517600000000, -0.0000464100000000, -0.0002273000000000 ] - [ 0.0002542600000000, 0.0000887000000000, -0.0002737000000000 ] - [ -0.0000240100000000, -0.0000495500000000, -0.0002876600000000 ] - [ 0.0072538300000000, 0.0011426200000000, 0.0005807600000000 ] - [ -0.0055275600000000, -0.0020149300000000, -0.0011998900000000 ] - [ 0.0011504800000000, 0.0007801600000000, -0.0002629100000000 ] - [ 0.0001093000000000, -0.0004513900000000, -0.0002903800000000 ] - [ -0.0000261600000000, -0.0000867100000000, -0.0002984700000000 ] - [ -0.0000462000000000, -0.0001665400000000, -0.0002264400000000 ] - [ -0.0000297300000000, -0.0001270900000000, -0.0002835800000000 ] - [ -0.0000698000000000, -0.0001118600000000, -0.0002833200000000 ] - [ -0.0010697800000000, 0.0018042700000000, 0.0032667300000000 ] - [ -0.0009995700000000, -0.0013448000000000, -0.0021111400000000 ] - [ 0.0016992100000000, 0.0002853000000000, 0.0000447000000000 ] - [ -0.0006683700000000, -0.0000830800000000, 0.0003890500000000 ] - [ -0.0000019200000000, 0.0000615200000000, 0.0002162000000000 ] - [ -0.0000066400000000, -0.0000932700000000, 0.0006177000000000 ] - [ 0.0001296300000000, -0.0000185200000000, 0.0003464700000000 ] - [ -0.0001094300000000, 0.0000125900000000, 0.0003976500000000 ] - [ 0.0013072200000000, -0.0000174100000000, -0.0003909100000000 ] - [ -0.0004488000000000, 0.0000160900000000, -0.0004279800000000 ] - [ -0.0000287500000000, 0.0002472900000000, -0.0004157400000000 ] - [ -0.0000391500000000, -0.0002320300000000, -0.0003425000000000 ] - [ 0.0023789400000000, 0.0000106200000000, -0.0003807300000000 ] - [ -0.0010518800000000, -0.0000108100000000, -0.0004856700000000 ] - [ -0.0000297000000000, 0.0006045300000000, -0.0001920200000000 ] - [ -0.0000088000000000, -0.0005886700000000, -0.0005240500000000 ] - [ 0.0027262900000000, 0.0001511400000000, -0.0004121300000000 ] - [ -0.0007734500000000, 0.0001719200000000, 0.0004250300000000 ] - [ -0.0001796800000000, 0.0010863100000000, 0.0007412100000000 ] - [ -0.0001339400000000, -0.0007177600000000, -0.0001372800000000 ] - [ 0.0002490700000000, 0.0000233600000000, 0.0002445300000000 ] - [ -0.0002627800000000, 0.0001493000000000, 0.0002197100000000 ] - [ 0.0000634800000000, 0.0006372500000000, 0.0001186900000000 ] - [ 0.0000568200000000, -0.0004223800000000, 0.0004779300000000 ] - [ 0.0025278400000000, 0.0000013300000000, -0.0030263300000000 ] - [ -0.0014383600000000, -0.0001125100000000, 0.0010643800000000 ] - [ -0.0001619400000000, 0.0005076300000000, -0.0000628400000000 ] - [ -0.0002036800000000, -0.0007128200000000, 0.0008221300000000 ] - [ 0.0004299900000000, 0.0002720100000000, 0.0002023300000000 ] - [ -0.0006378400000000, -0.0002111500000000, 0.0000815100000000 ] - [ -0.0001502500000000, 0.0002120900000000, 0.0003443500000000 ] - [ -0.0000913900000000, -0.0002474300000000, 0.0002417100000000 ] - [ 0.0027082600000000, -0.0000490500000000, 0.0042666300000000 ] - [ -0.0015182000000000, -0.0000983000000000, -0.0007515600000000 ] - [ -0.0000293900000000, 0.0004102100000000, -0.0001180700000000 ] - [ 0.0000545500000000, -0.0004960900000000, 0.0004483500000000 ] - [ 0.0007755400000000, -0.0003098400000000, 0.0003506400000000 ] - [ -0.0005464000000000, 0.0000229600000000, 0.0004586100000000 ] - [ 0.0001260100000000, -0.0000218800000000, 0.0002584000000000 ] - [ 0.0000787900000000, -0.0002220200000000, 0.0002526600000000 ]- atom: 9 displacement: [ -0.0100000000000000, -0.0000000001131466, 0.0000000000000000 ] forces: - [ 0.0026338800000000, -0.0000750000000000, -0.0000703200000000 ] - [ -0.0016439000000000, 0.0000778500000000, -0.0000032500000000 ] - [ -0.0022504200000000, 0.0027947800000000, -0.0041223000000000 ] - [ -0.0022889100000000, -0.0028724300000000, 0.0041665100000000 ] - [ 0.0001946000000000, 0.0000519600000000, -0.0000628500000000 ] - [ -0.0001591800000000, -0.0000231000000000, 0.0000004100000000 ] - [ -0.0002094100000000, 0.0002772600000000, 0.0006850600000000 ] - [ -0.0002067500000000, -0.0001878800000000, -0.0006232200000000 ] - [ 0.0326129500000000, 0.0000861600000000, 0.0000319500000000 ] - [ -0.0021011600000000, -0.0000286400000000, 0.0000135600000000 ] - [ -0.0002715400000000, 0.0010534100000000, -0.0000053200000000 ] - [ -0.0002457700000000, -0.0010697800000000, 0.0000413700000000 ] - [ 0.0000573000000000, -0.0000147700000000, 0.0000168700000000 ] - [ -0.0000939000000000, -0.0000155200000000, 0.0000138300000000 ] - [ -0.0000087000000000, 0.0000353500000000, 0.0000065000000000 ] - [ -0.0000073900000000, -0.0000638500000000, 0.0000298400000000 ] - [ -0.0005958200000000, 0.0007104900000000, -0.0014654900000000 ] - [ -0.0005615600000000, -0.0007055200000000, 0.0013666900000000 ] - [ 0.0006464500000000, 0.0000317600000000, 0.0000570200000000 ] - [ -0.0001982500000000, 0.0000155200000000, -0.0000156500000000 ] - [ 0.0000121200000000, 0.0000693600000000, 0.0004834000000000 ] - [ 0.0000188700000000, -0.0000426900000000, -0.0004971200000000 ] - [ 0.0001128500000000, 0.0000164600000000, -0.0000373900000000 ] - [ -0.0001079300000000, 0.0000152200000000, -0.0000170500000000 ] - [ 0.0035228600000000, -0.0001444200000000, 0.0001510200000000 ] - [ -0.0015739400000000, 0.0001521200000000, 0.0000009700000000 ] - [ -0.0043096200000000, 0.0046743800000000, 0.0034614900000000 ] - [ -0.0045298500000000, -0.0045095500000000, -0.0035781000000000 ] - [ 0.0000926000000000, 0.0000097100000000, -0.0000089800000000 ] - [ -0.0001056500000000, -0.0000194900000000, -0.0000005300000000 ] - [ 0.0000242300000000, 0.0000371400000000, -0.0001409200000000 ] - [ 0.0000301700000000, -0.0000375500000000, 0.0001499600000000 ] - [ -0.0105096200000000, 0.0113495100000000, 0.0044191100000000 ] - [ -0.0093350300000000, -0.0110697000000000, -0.0038105700000000 ] - [ 0.0094112800000000, 0.0012606300000000, 0.0000087800000000 ] - [ -0.0022609700000000, -0.0003755800000000, 0.0002094000000000 ] - [ -0.0000145000000000, 0.0000976700000000, 0.0000832800000000 ] - [ 0.0000352700000000, -0.0001036400000000, 0.0003777500000000 ] - [ 0.0001852700000000, 0.0000365600000000, 0.0001693900000000 ] - [ -0.0002424500000000, -0.0000114900000000, 0.0002103700000000 ] - [ 0.0088115800000000, -0.0000491300000000, -0.0002407400000000 ] - [ -0.0023035000000000, 0.0000133800000000, -0.0001498800000000 ] - [ -0.0001988600000000, 0.0012299000000000, -0.0003207100000000 ] - [ -0.0001950800000000, -0.0011995700000000, -0.0001568200000000 ] - [ 0.0004964900000000, -0.0000224400000000, -0.0001939300000000 ] - [ -0.0010319800000000, -0.0000156000000000, -0.0002572100000000 ] - [ 0.0000347700000000, 0.0006122300000000, 0.0001334700000000 ] - [ 0.0000458600000000, -0.0006264200000000, -0.0005116300000000 ] - [ 0.0034194000000000, -0.0022337500000000, 0.0000529900000000 ] - [ -0.0044692300000000, -0.0012154800000000, -0.0002223200000000 ] - [ -0.0029591900000000, 0.0038441100000000, -0.0010608800000000 ] - [ 0.0013635200000000, -0.0007654000000000, -0.0000605500000000 ] - [ 0.0000141500000000, 0.0000714500000000, -0.0002412800000000 ] - [ -0.0001691700000000, 0.0001559800000000, -0.0003019700000000 ] - [ -0.0001839300000000, 0.0001563400000000, -0.0002599000000000 ] - [ 0.0000856700000000, 0.0000355600000000, -0.0003013400000000 ] - [ -0.0001581000000000, -0.0044177200000000, -0.0004150300000000 ] - [ 0.0025257300000000, 0.0024727500000000, -0.0005902000000000 ] - [ -0.0055712700000000, 0.0010591100000000, 0.0005298600000000 ] - [ 0.0018026200000000, 0.0011239200000000, -0.0005001400000000 ] - [ 0.0000626500000000, -0.0000362700000000, -0.0002379100000000 ] - [ 0.0001945500000000, 0.0000904800000000, -0.0003138900000000 ] - [ -0.0000028800000000, -0.0000394100000000, -0.0002696000000000 ] - [ 0.0002668500000000, 0.0000898000000000, -0.0002537700000000 ] - [ -0.0066150200000000, -0.0014497100000000, -0.0011362200000000 ] - [ 0.0054526600000000, 0.0018004200000000, 0.0006678400000000 ] - [ -0.0012344500000000, -0.0010095100000000, -0.0002746800000000 ] - [ -0.0001974800000000, 0.0002041600000000, -0.0002499300000000 ] - [ -0.0000636400000000, -0.0001567400000000, -0.0002438100000000 ] - [ -0.0000437500000000, -0.0000838700000000, -0.0003176900000000 ] - [ -0.0000604400000000, -0.0001194600000000, -0.0002584700000000 ] - [ -0.0000199300000000, -0.0001373200000000, -0.0002597400000000 ] - [ 0.0010632200000000, -0.0017925000000000, -0.0024586200000000 ] - [ 0.0009964600000000, 0.0013630500000000, 0.0029152600000000 ] - [ -0.0016962000000000, -0.0002778000000000, 0.0007449300000000 ] - [ 0.0006679900000000, 0.0000807200000000, 0.0003879300000000 ] - [ 0.0000028900000000, -0.0000613900000000, 0.0005791600000000 ] - [ 0.0000052400000000, 0.0000932500000000, 0.0001657100000000 ] - [ -0.0001299500000000, 0.0000194400000000, 0.0004366300000000 ] - [ 0.0001091000000000, -0.0000128600000000, 0.0003986400000000 ] - [ -0.0013096000000000, 0.0000218600000000, -0.0003914000000000 ] - [ 0.0004482300000000, -0.0000160100000000, -0.0003600600000000 ] - [ 0.0000291100000000, -0.0002471900000000, -0.0003817300000000 ] - [ 0.0000377800000000, 0.0002314500000000, -0.0004456800000000 ] - [ -0.0023771800000000, -0.0000093200000000, -0.0003796600000000 ] - [ 0.0010522200000000, 0.0000100200000000, -0.0003191100000000 ] - [ 0.0000291800000000, -0.0006042000000000, -0.0006090400000000 ] - [ 0.0000078000000000, 0.0005887300000000, -0.0002732300000000 ] - [ -0.0026309400000000, 0.0000898800000000, 0.0009720400000000 ] - [ 0.0008652100000000, 0.0000664700000000, 0.0001122000000000 ] - [ 0.0002688800000000, -0.0008513400000000, -0.0002006700000000 ] - [ 0.0002250100000000, 0.0009543900000000, 0.0006764400000000 ] - [ -0.0001568300000000, 0.0002061200000000, 0.0002843700000000 ] - [ 0.0003535800000000, 0.0000855400000000, 0.0003235500000000 ] - [ 0.0000259700000000, -0.0003944800000000, 0.0004255600000000 ] - [ 0.0000338000000000, 0.0006615000000000, 0.0000663700000000 ] - [ -0.0027553600000000, -0.0000465500000000, 0.0035730700000000 ] - [ 0.0011914900000000, 0.0000644800000000, -0.0005290700000000 ] - [ -0.0000852100000000, -0.0005503500000000, 0.0006026200000000 ] - [ -0.0000457200000000, 0.0006668000000000, -0.0002805100000000 ] - [ -0.0006723900000000, -0.0003136100000000, 0.0003285200000000 ] - [ 0.0003899400000000, 0.0001664100000000, 0.0004634400000000 ] - [ -0.0000928700000000, -0.0002526500000000, 0.0001982800000000 ] - [ -0.0001551300000000, 0.0002044700000000, 0.0003020800000000 ] - [ -0.0026007800000000, -0.0001679100000000, -0.0037172300000000 ] - [ 0.0016574700000000, -0.0001255600000000, 0.0012927300000000 ] - [ 0.0001719800000000, -0.0006325200000000, 0.0006621800000000 ] - [ 0.0000870000000000, 0.0002748800000000, 0.0000957000000000 ] - [ -0.0006425000000000, 0.0000908800000000, 0.0001852700000000 ] - [ 0.0006886200000000, -0.0002449300000000, 0.0000910600000000 ] - [ 0.0000173000000000, -0.0002012900000000, 0.0002878600000000 ] - [ 0.0000681800000000, -0.0000023700000000, 0.0002949900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000515200000000, 0.0042791800000000, 0.0003896800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002724100000000 ] - [ 0.0036801200000000, -0.0021842100000000, 0.0003896800000000 ] - [ -0.0037316400000000, -0.0020949700000000, 0.0003896800000000 ] - [ -0.0000945400000000, -0.0013389300000000, 0.0018125900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004456700000000 ] - [ -0.0011122800000000, 0.0007513300000000, 0.0018125900000000 ] - [ 0.0012068100000000, 0.0005875900000000, 0.0018125900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0197806800000000 ] - [ 0.0000019500000000, -0.0000279300000000, -0.0005330500000000 ] - [ 0.0000232100000000, 0.0000156500000000, -0.0005330500000000 ] - [ -0.0000251600000000, 0.0000122800000000, -0.0005330500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013563200000000 ] - [ 0.0000029000000000, -0.0000133800000000, 0.0004956700000000 ] - [ 0.0000101400000000, 0.0000092100000000, 0.0004956700000000 ] - [ -0.0000130400000000, 0.0000041800000000, 0.0004956700000000 ] - [ 0.0014582200000000, -0.0007547900000000, -0.0000388600000000 ] - [ -0.0013827800000000, -0.0008854600000000, -0.0000388600000000 ] - [ -0.0000754400000000, 0.0016402500000000, -0.0000388600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003268600000000 ] - [ -0.0004993900000000, 0.0002634300000000, 0.0005532900000000 ] - [ 0.0004778300000000, 0.0003007700000000, 0.0005532900000000 ] - [ 0.0000215600000000, -0.0005641900000000, 0.0005532900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003369000000000 ] - [ -0.0002858100000000, -0.0041722700000000, -0.0023903600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010980400000000 ] - [ -0.0034703800000000, 0.0023336500000000, -0.0023903600000000 ] - [ 0.0037561900000000, 0.0018386100000000, -0.0023903600000000 ] - [ 0.0001011500000000, 0.0007608100000000, 0.0016006300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009362900000000 ] - [ 0.0006083000000000, -0.0004680000000000, 0.0016006300000000 ] - [ -0.0007094600000000, -0.0002928000000000, 0.0016006300000000 ] - [ -0.0021550700000000, 0.0010986100000000, -0.0041302500000000 ] - [ 0.0020289600000000, 0.0013170400000000, -0.0041302500000000 ] - [ 0.0001261100000000, -0.0024156500000000, -0.0041302500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011701600000000 ] - [ -0.0000016600000000, -0.0000366700000000, 0.0020209200000000 ] - [ -0.0000309200000000, 0.0000197700000000, 0.0020209200000000 ] - [ 0.0000325800000000, 0.0000169000000000, 0.0020209200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012383300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0167955200000000 ] - [ 0.0001171500000000, -0.0006671200000000, -0.0000171500000000 ] - [ 0.0005191700000000, 0.0004350100000000, -0.0000171500000000 ] - [ -0.0006363200000000, 0.0002321100000000, -0.0000171500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0106437100000000 ] - [ -0.0000797000000000, 0.0003121500000000, 0.0001733400000000 ] - [ -0.0002304800000000, -0.0002250900000000, 0.0001733400000000 ] - [ 0.0003101700000000, -0.0000870500000000, 0.0001733400000000 ] - [ 0.0002453500000000, 0.0000146500000000, 0.0006538300000000 ] - [ 0.0004181500000000, -0.0001680300000000, 0.0033170500000000 ] - [ 0.0003648000000000, -0.0001394900000000, 0.0024704200000000 ] - [ 0.0000534900000000, 0.0000846100000000, 0.0006136700000000 ] - [ -0.0002947000000000, 0.0001735700000000, -0.0009800200000000 ] - [ -0.0003205000000000, 0.0001119400000000, -0.0013644400000000 ] - [ -0.0002442700000000, 0.0002507600000000, -0.0012947100000000 ] - [ -0.0001490400000000, 0.0000849300000000, -0.0010276300000000 ] - [ -0.0003032000000000, -0.0002461800000000, 0.0024704200000000 ] - [ -0.0001099900000000, -0.0002198000000000, 0.0006538300000000 ] - [ -0.0003545900000000, -0.0002781100000000, 0.0033170500000000 ] - [ 0.0000465300000000, -0.0000886200000000, 0.0006136700000000 ] - [ 0.0003393000000000, 0.0000861600000000, -0.0012947100000000 ] - [ 0.0002976600000000, 0.0001684300000000, -0.0009800200000000 ] - [ 0.0002571900000000, 0.0002215900000000, -0.0013644400000000 ] - [ 0.0001480700000000, 0.0000866000000000, -0.0010276300000000 ] - [ -0.0000635500000000, 0.0004461400000000, 0.0033170500000000 ] - [ -0.0000615900000000, 0.0003856700000000, 0.0024704200000000 ] - [ -0.0001353600000000, 0.0002051600000000, 0.0006538300000000 ] - [ -0.0001000100000000, 0.0000040200000000, 0.0006136700000000 ] - [ 0.0000633100000000, -0.0003335300000000, -0.0013644400000000 ] - [ -0.0000950300000000, -0.0003369200000000, -0.0012947100000000 ] - [ -0.0000029600000000, -0.0003420000000000, -0.0009800200000000 ] - [ 0.0000009600000000, -0.0001715300000000, -0.0010276300000000 ] - [ 0.0012927600000000, -0.0006136000000000, 0.0019288700000000 ] - [ -0.0011777800000000, -0.0008127600000000, 0.0019288700000000 ] - [ -0.0001149900000000, 0.0014263700000000, 0.0019288700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012426000000000 ] - [ -0.0003663900000000, 0.0001788700000000, -0.0008536300000000 ] - [ 0.0003381000000000, 0.0002278700000000, -0.0008536300000000 ] - [ 0.0000282900000000, -0.0004067300000000, -0.0008536300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002830400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040597900000000 ] - [ -0.0000293000000000, 0.0001573600000000, -0.0005932100000000 ] - [ -0.0001216200000000, -0.0001040500000000, -0.0005932100000000 ] - [ 0.0001509300000000, -0.0000533000000000, -0.0005932100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033998800000000 ] - [ 0.0000259300000000, -0.0000817800000000, -0.0005121300000000 ] - [ 0.0000578500000000, 0.0000633500000000, -0.0005121300000000 ] - [ -0.0000837900000000, 0.0000184300000000, -0.0005121300000000 ] - [ -0.0002501600000000, 0.0031710700000000, -0.0035193600000000 ] - [ 0.0000516800000000, 0.0005181800000000, 0.0005665200000000 ] - [ 0.0002434900000000, -0.0005434600000000, 0.0004619000000000 ] - [ -0.0002183800000000, -0.0003461400000000, 0.0004681800000000 ] - [ 0.0004285900000000, -0.0022839700000000, -0.0029795200000000 ] - [ 0.0000590300000000, -0.0001381200000000, -0.0001047500000000 ] - [ -0.0000244100000000, 0.0003968400000000, -0.0001620500000000 ] - [ 0.0001718100000000, 0.0003085500000000, -0.0001601800000000 ] - [ -0.0026211500000000, -0.0018021800000000, -0.0035193600000000 ] - [ 0.0004089600000000, -0.0000160500000000, 0.0004681800000000 ] - [ -0.0004746000000000, -0.0002143400000000, 0.0005665200000000 ] - [ 0.0003489000000000, 0.0004825900000000, 0.0004619000000000 ] - [ 0.0017636800000000, 0.0015131600000000, -0.0029795200000000 ] - [ -0.0003531200000000, -0.0000054800000000, -0.0001601800000000 ] - [ 0.0000901100000000, 0.0001201800000000, -0.0001047500000000 ] - [ -0.0003314700000000, -0.0002195600000000, -0.0001620500000000 ] - [ 0.0028713100000000, -0.0013688900000000, -0.0035193600000000 ] - [ -0.0005923900000000, 0.0000608600000000, 0.0004619000000000 ] - [ -0.0001905700000000, 0.0003621900000000, 0.0004681800000000 ] - [ 0.0004229200000000, -0.0003038500000000, 0.0005665200000000 ] - [ -0.0021922800000000, 0.0007708100000000, -0.0029795200000000 ] - [ 0.0003558800000000, -0.0001772900000000, -0.0001620500000000 ] - [ 0.0001813100000000, -0.0003030700000000, -0.0001601800000000 ] - [ -0.0001491300000000, 0.0000179400000000, -0.0001047500000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000512100000000, -0.0043018100000000, -0.0003765600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002726000000000 ] - [ -0.0036998700000000, 0.0021952500000000, -0.0003765600000000 ] - [ 0.0037510800000000, 0.0021065600000000, -0.0003765600000000 ] - [ 0.0000940900000000, 0.0013308700000000, -0.0018089800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004479200000000 ] - [ 0.0011055200000000, -0.0007469200000000, -0.0018089800000000 ] - [ -0.0011996100000000, -0.0005839500000000, -0.0018089800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0203138600000000 ] - [ -0.0000021700000000, 0.0000267300000000, 0.0005644300000000 ] - [ -0.0000220600000000, -0.0000152400000000, 0.0005644300000000 ] - [ 0.0000242300000000, -0.0000114800000000, 0.0005644300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013230000000000 ] - [ -0.0000028700000000, 0.0000132300000000, -0.0004615500000000 ] - [ -0.0000100300000000, -0.0000091000000000, -0.0004615500000000 ] - [ 0.0000129000000000, -0.0000041300000000, -0.0004615500000000 ] - [ -0.0014500000000000, 0.0007502000000000, 0.0000008500000000 ] - [ 0.0013746900000000, 0.0008806300000000, 0.0000008500000000 ] - [ 0.0000753100000000, -0.0016308300000000, 0.0000008500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002922900000000 ] - [ 0.0005023000000000, -0.0002650700000000, -0.0005864400000000 ] - [ -0.0004807100000000, -0.0003024700000000, -0.0005864400000000 ] - [ -0.0000215900000000, 0.0005675400000000, -0.0005864400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003695600000000 ] - [ 0.0002855900000000, 0.0041711100000000, 0.0023552900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010879900000000 ] - [ 0.0034695000000000, -0.0023328900000000, 0.0023552900000000 ] - [ -0.0037550900000000, -0.0018382300000000, 0.0023552900000000 ] - [ -0.0001012800000000, -0.0007648400000000, -0.0015992700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009329200000000 ] - [ -0.0006117400000000, 0.0004701300000000, -0.0015992700000000 ] - [ 0.0007130100000000, 0.0002947100000000, -0.0015992700000000 ] - [ 0.0021074200000000, -0.0010683300000000, 0.0046037600000000 ] - [ -0.0019789100000000, -0.0012909200000000, 0.0046037600000000 ] - [ -0.0001285100000000, 0.0023592500000000, 0.0046037600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015995100000000 ] - [ 0.0000041300000000, 0.0000347900000000, -0.0015981700000000 ] - [ 0.0000280700000000, -0.0000209800000000, -0.0015981700000000 ] - [ -0.0000322000000000, -0.0000138200000000, -0.0015981700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008177700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0169592700000000 ] - [ -0.0001157800000000, 0.0006653300000000, -0.0004091700000000 ] - [ -0.0005183000000000, -0.0004329400000000, -0.0004091700000000 ] - [ 0.0006340900000000, -0.0002323900000000, -0.0004091700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0111393100000000 ] - [ 0.0000805000000000, -0.0003132000000000, -0.0005887700000000 ] - [ 0.0002309900000000, 0.0002263100000000, -0.0005887700000000 ] - [ -0.0003114900000000, 0.0000868800000000, -0.0005887700000000 ] - [ -0.0003952500000000, 0.0001836100000000, -0.0011981500000000 ] - [ -0.0005599500000000, 0.0003948700000000, -0.0038626400000000 ] - [ -0.0005012100000000, 0.0003631100000000, -0.0030133400000000 ] - [ -0.0002117400000000, 0.0001202700000000, -0.0011554600000000 ] - [ 0.0001379400000000, 0.0000308700000000, 0.0004377500000000 ] - [ 0.0001658300000000, 0.0000927400000000, 0.0008225400000000 ] - [ 0.0000884100000000, -0.0000477300000000, 0.0007527000000000 ] - [ -0.0000065800000000, 0.0001190900000000, 0.0004845500000000 ] - [ 0.0005650700000000, 0.0002525100000000, -0.0030133400000000 ] - [ 0.0003566400000000, 0.0002504900000000, -0.0011981500000000 ] - [ 0.0006219500000000, 0.0002875000000000, -0.0038626400000000 ] - [ 0.0002100300000000, 0.0001232300000000, -0.0011554600000000 ] - [ -0.0000855400000000, -0.0000527000000000, 0.0007527000000000 ] - [ -0.0000422300000000, -0.0001348900000000, 0.0004377500000000 ] - [ -0.0000026000000000, -0.0001899900000000, 0.0008225400000000 ] - [ 0.0001064300000000, -0.0000538400000000, 0.0004845500000000 ] - [ -0.0000620000000000, -0.0006823700000000, -0.0038626400000000 ] - [ -0.0000638500000000, -0.0006156200000000, -0.0030133400000000 ] - [ 0.0000386100000000, -0.0004341100000000, -0.0011981500000000 ] - [ 0.0000017100000000, -0.0002435100000000, -0.0011554600000000 ] - [ -0.0001632300000000, 0.0000972500000000, 0.0008225400000000 ] - [ -0.0000028700000000, 0.0001004300000000, 0.0007527000000000 ] - [ -0.0000957000000000, 0.0001040200000000, 0.0004377500000000 ] - [ -0.0000998400000000, -0.0000652500000000, 0.0004845500000000 ] - [ -0.0013006100000000, 0.0006158100000000, -0.0011599300000000 ] - [ 0.0011836200000000, 0.0008184600000000, -0.0011599300000000 ] - [ 0.0001170000000000, -0.0014342700000000, -0.0011599300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004733800000000 ] - [ 0.0003643000000000, -0.0001777800000000, 0.0016363400000000 ] - [ -0.0003361100000000, -0.0002266000000000, 0.0016363400000000 ] - [ -0.0000281900000000, 0.0004043800000000, 0.0016363400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010708200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032444400000000 ] - [ 0.0000292400000000, -0.0001569000000000, -0.0001792900000000 ] - [ 0.0001212600000000, 0.0001037700000000, -0.0001792900000000 ] - [ -0.0001505000000000, 0.0000531300000000, -0.0001792900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048416500000000 ] - [ -0.0000261400000000, 0.0000827300000000, -0.0003012800000000 ] - [ -0.0000585800000000, -0.0000640000000000, -0.0003012800000000 ] - [ 0.0000847200000000, -0.0000187300000000, -0.0003012800000000 ] - [ 0.0003458600000000, -0.0029151900000000, 0.0040751400000000 ] - [ 0.0000465800000000, -0.0002787300000000, -0.0000223500000000 ] - [ -0.0001456600000000, 0.0007806800000000, 0.0000837200000000 ] - [ 0.0003162800000000, 0.0005781000000000, 0.0000756800000000 ] - [ -0.0003311000000000, 0.0025282100000000, 0.0035269600000000 ] - [ 0.0000403000000000, 0.0003728400000000, 0.0006432600000000 ] - [ 0.0001242200000000, -0.0001643000000000, 0.0007006500000000 ] - [ -0.0000722700000000, -0.0000780100000000, 0.0006988300000000 ] - [ 0.0023517000000000, 0.0017571200000000, 0.0040751400000000 ] - [ -0.0006587900000000, -0.0000151400000000, 0.0000756800000000 ] - [ 0.0002180900000000, 0.0001797000000000, -0.0000223500000000 ] - [ -0.0006032600000000, -0.0005164800000000, 0.0000837200000000 ] - [ -0.0020239400000000, -0.0015508400000000, 0.0035269600000000 ] - [ 0.0001036900000000, -0.0000235800000000, 0.0006988300000000 ] - [ -0.0003430400000000, -0.0001515200000000, 0.0006432600000000 ] - [ 0.0000801800000000, 0.0001897300000000, 0.0007006500000000 ] - [ -0.0026975600000000, 0.0011580700000000, 0.0040751400000000 ] - [ 0.0007489200000000, -0.0002642000000000, 0.0000837200000000 ] - [ 0.0003425100000000, -0.0005629500000000, 0.0000756800000000 ] - [ -0.0002646700000000, 0.0000990200000000, -0.0000223500000000 ] - [ 0.0023550400000000, -0.0009773600000000, 0.0035269600000000 ] - [ -0.0002044000000000, -0.0000254200000000, 0.0007006500000000 ] - [ -0.0000314300000000, 0.0001015900000000, 0.0006988300000000 ] - [ 0.0003027400000000, -0.0002213200000000, 0.0006432600000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000001131466, 0.0000000000000000 ] forces: - [ -0.0070949500000000, -0.0001246700000000, 0.0000256900000000 ] - [ 0.0032384200000000, -0.0001212900000000, -0.0000591000000000 ] - [ -0.0001014200000000, -0.0017229700000000, 0.0008748500000000 ] - [ 0.0001837600000000, 0.0019701900000000, -0.0008233000000000 ] - [ -0.0070900000000000, -0.0001154500000000, -0.0000257500000000 ] - [ 0.0032383300000000, -0.0001209500000000, -0.0000475800000000 ] - [ -0.0000967700000000, -0.0017242200000000, 0.0008734900000000 ] - [ 0.0001784700000000, 0.0019661200000000, -0.0008206100000000 ] - [ -0.0035387900000000, 0.0001048400000000, -0.0002621500000000 ] - [ 0.0015609800000000, 0.0001442600000000, 0.0000158000000000 ] - [ 0.0043042200000000, -0.0047127300000000, -0.0034728000000000 ] - [ 0.0045153500000000, 0.0044625500000000, 0.0037504100000000 ] - [ -0.0001036600000000, -0.0000174600000000, 0.0001162200000000 ] - [ 0.0000930000000000, -0.0000336500000000, 0.0000167000000000 ] - [ -0.0000347500000000, -0.0000463300000000, 0.0006260700000000 ] - [ -0.0000435900000000, 0.0000277800000000, -0.0006944400000000 ] - [ 0.0045771600000000, 0.0045428800000000, 0.0037609600000000 ] - [ 0.0042888800000000, -0.0046374300000000, -0.0034663700000000 ] - [ 0.0015820600000000, 0.0001670900000000, -0.0000154700000000 ] - [ -0.0035146700000000, 0.0001557500000000, -0.0003086900000000 ] - [ -0.0000224500000000, 0.0000572800000000, -0.0007275700000000 ] - [ -0.0000126600000000, -0.0000176600000000, 0.0005941600000000 ] - [ 0.0001151800000000, -0.0000043600000000, -0.0000162800000000 ] - [ -0.0000827100000000, 0.0000123800000000, 0.0000862100000000 ] - [ -0.0935459700000000, 0.0000026800000000, 0.0000063000000000 ] - [ 0.0063353700000000, -0.0005403700000000, 0.0000806700000000 ] - [ -0.0003227900000000, -0.0033067600000000, -0.0020672500000000 ] - [ 0.0006041300000000, 0.0038444100000000, 0.0019893200000000 ] - [ -0.0004318500000000, 0.0000005600000000, 0.0000004200000000 ] - [ 0.0005192300000000, 0.0000254400000000, -0.0000286500000000 ] - [ 0.0000012900000000, -0.0003233800000000, 0.0001068700000000 ] - [ -0.0000416000000000, 0.0002999400000000, -0.0000777800000000 ] - [ 0.0168436900000000, 0.0131713800000000, -0.0081074900000000 ] - [ 0.0171891100000000, -0.0073681700000000, 0.0083520100000000 ] - [ 0.0007728300000000, -0.0006120400000000, 0.0002082500000000 ] - [ -0.0008147500000000, 0.0025720100000000, 0.0003101900000000 ] - [ -0.0000241400000000, 0.0002796400000000, 0.0014954400000000 ] - [ -0.0002540000000000, -0.0003877600000000, -0.0012435500000000 ] - [ 0.0008574400000000, -0.0000459300000000, 0.0002106700000000 ] - [ -0.0007179400000000, 0.0001499500000000, 0.0003838600000000 ] - [ -0.0007903100000000, 0.0025053700000000, -0.0001258500000000 ] - [ 0.0007758900000000, -0.0006055300000000, -0.0002080200000000 ] - [ 0.0171980300000000, -0.0074482800000000, 0.0080101600000000 ] - [ 0.0167749300000000, 0.0131257100000000, -0.0084396400000000 ] - [ -0.0007157000000000, 0.0001401800000000, -0.0000394100000000 ] - [ 0.0008585300000000, -0.0000510500000000, -0.0002103500000000 ] - [ -0.0002574100000000, -0.0003943000000000, -0.0016682300000000 ] - [ -0.0000167400000000, 0.0002727600000000, 0.0010723800000000 ] - [ -0.0073202200000000, -0.0007498000000000, 0.0000821900000000 ] - [ 0.0103401200000000, -0.0037230000000000, 0.0031434100000000 ] - [ -0.0006832900000000, -0.0006624500000000, -0.0008206300000000 ] - [ 0.0019149600000000, -0.0000305300000000, 0.0008622700000000 ] - [ -0.0004235600000000, 0.0001347000000000, -0.0004940600000000 ] - [ 0.0004411200000000, 0.0000421900000000, -0.0001465100000000 ] - [ -0.0004870300000000, -0.0000127800000000, -0.0001855400000000 ] - [ 0.0002801200000000, 0.0001860300000000, -0.0003699100000000 ] - [ 0.0146265500000000, 0.0011467500000000, -0.0056466900000000 ] - [ -0.0060778500000000, 0.0000182600000000, -0.0014258600000000 ] - [ 0.0000311800000000, 0.0007449300000000, 0.0001370300000000 ] - [ -0.0001122700000000, -0.0011529600000000, -0.0007758100000000 ] - [ 0.0005566000000000, 0.0000481100000000, -0.0003746900000000 ] - [ -0.0001792600000000, 0.0000905800000000, 0.0000391500000000 ] - [ -0.0001468800000000, 0.0000099600000000, -0.0003069400000000 ] - [ 0.0004282300000000, 0.0000275100000000, -0.0003371300000000 ] - [ -0.0022829800000000, -0.0072793400000000, -0.0002334900000000 ] - [ -0.0035268300000000, 0.0049536100000000, -0.0001042200000000 ] - [ -0.0016952900000000, 0.0003090000000000, -0.0001248900000000 ] - [ 0.0080213300000000, 0.0013045200000000, 0.0010874000000000 ] - [ -0.0000157500000000, -0.0006143100000000, -0.0004845800000000 ] - [ -0.0000534700000000, 0.0004636300000000, 0.0000148900000000 ] - [ -0.0004849300000000, -0.0000647400000000, -0.0003222500000000 ] - [ 0.0003448400000000, -0.0002127700000000, -0.0002922100000000 ] - [ -0.0032685800000000, -0.0026311400000000, 0.0070392500000000 ] - [ -0.0031101100000000, 0.0010326100000000, -0.0051856500000000 ] - [ -0.0001269900000000, 0.0001433400000000, 0.0003983400000000 ] - [ -0.0000064300000000, -0.0009527400000000, -0.0006893100000000 ] - [ -0.0001343000000000, -0.0005648500000000, -0.0007339600000000 ] - [ -0.0001020800000000, 0.0007981800000000, 0.0017719800000000 ] - [ -0.0009918200000000, -0.0001205800000000, 0.0003903500000000 ] - [ 0.0010621300000000, 0.0000864600000000, 0.0001453900000000 ] - [ -0.0000121300000000, -0.0009343100000000, -0.0014444800000000 ] - [ -0.0001275900000000, 0.0001403200000000, -0.0003929200000000 ] - [ -0.0030949600000000, 0.0010345400000000, -0.0059711400000000 ] - [ -0.0032683800000000, -0.0026370600000000, 0.0062471700000000 ] - [ 0.0010630300000000, 0.0000871900000000, -0.0006408700000000 ] - [ -0.0009928600000000, -0.0001238000000000, -0.0004039300000000 ] - [ -0.0000991500000000, 0.0008002000000000, 0.0009845400000000 ] - [ -0.0001383900000000, -0.0005640100000000, -0.0015283600000000 ] - [ 0.0080751000000000, 0.0014413200000000, 0.0015481400000000 ] - [ -0.0016026600000000, 0.0005371000000000, 0.0004092900000000 ] - [ -0.0034256100000000, 0.0051903900000000, 0.0004289700000000 ] - [ -0.0021861200000000, -0.0070174800000000, 0.0003025200000000 ] - [ 0.0004355600000000, 0.0000323500000000, 0.0002481300000000 ] - [ -0.0003950800000000, 0.0001732300000000, 0.0002194000000000 ] - [ 0.0000369200000000, 0.0007106300000000, 0.0005586300000000 ] - [ 0.0000737000000000, -0.0003727600000000, 0.0000577600000000 ] - [ -0.0003462400000000, -0.0011710900000000, -0.0002388600000000 ] - [ -0.0002209900000000, 0.0006918600000000, 0.0006791700000000 ] - [ -0.0063260000000000, -0.0000092200000000, -0.0009062400000000 ] - [ 0.0134675500000000, 0.0007042900000000, -0.0043352800000000 ] - [ 0.0001821700000000, -0.0000158400000000, 0.0002047300000000 ] - [ -0.0003958700000000, -0.0000372900000000, 0.0002349200000000 ] - [ -0.0004222600000000, 0.0000494500000000, 0.0005819500000000 ] - [ 0.0003111400000000, 0.0000060200000000, 0.0001669700000000 ] - [ 0.0020321500000000, -0.0002396200000000, 0.0014030000000000 ] - [ -0.0005472900000000, -0.0008883500000000, -0.0002777700000000 ] - [ 0.0109787900000000, -0.0043715000000000, 0.0041999300000000 ] - [ -0.0071834200000000, -0.0009665700000000, 0.0006107200000000 ] - [ 0.0004220000000000, -0.0000356900000000, 0.0001751400000000 ] - [ -0.0003495300000000, -0.0002341600000000, 0.0003597900000000 ] - [ 0.0005837800000000, -0.0001792800000000, 0.0003985100000000 ] - [ -0.0002812900000000, -0.0000875800000000, 0.0000523800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0183626800000000 ] - [ -0.0000153800000000, 0.0009718200000000, 0.0013001600000000 ] - [ -0.0008339300000000, -0.0004992300000000, 0.0013001600000000 ] - [ 0.0008493100000000, -0.0004725900000000, 0.0013001600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0185828000000000 ] - [ -0.0000152300000000, 0.0009691700000000, 0.0012927100000000 ] - [ -0.0008317100000000, -0.0004977800000000, 0.0012927100000000 ] - [ 0.0008469400000000, -0.0004713900000000, 0.0012927100000000 ] - [ -0.0001538600000000, -0.0040638000000000, -0.0023487200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010757900000000 ] - [ -0.0034424200000000, 0.0021651400000000, -0.0023487200000000 ] - [ 0.0035962800000000, 0.0018986600000000, -0.0023487200000000 ] - [ 0.0000095500000000, 0.0001693600000000, 0.0016149100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009501900000000 ] - [ 0.0001418900000000, -0.0000929500000000, 0.0016149100000000 ] - [ -0.0001514400000000, -0.0000764100000000, 0.0016149100000000 ] - [ 0.0035934700000000, 0.0018981700000000, -0.0023983400000000 ] - [ -0.0034406000000000, 0.0021629500000000, -0.0023983400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011090800000000 ] - [ -0.0001528700000000, -0.0040611200000000, -0.0023983400000000 ] - [ -0.0001496900000000, -0.0000752800000000, 0.0015825700000000 ] - [ 0.0001400400000000, -0.0000919900000000, 0.0015825700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009175700000000 ] - [ 0.0000096500000000, 0.0001672700000000, 0.0015825700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1103340300000000 ] - [ 0.0000773500000000, 0.0023411400000000, -0.0057517200000000 ] - [ -0.0020661600000000, -0.0011035900000000, -0.0057517200000000 ] - [ 0.0019888200000000, -0.0012375600000000, -0.0057517200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039276400000000 ] - [ -0.0000291500000000, -0.0001063700000000, 0.0027907100000000 ] - [ 0.0001066900000000, 0.0000279400000000, 0.0027907100000000 ] - [ -0.0000775400000000, 0.0000784300000000, 0.0027907100000000 ] - [ -0.0114680300000000, -0.0099066900000000, 0.0043530300000000 ] - [ 0.0143134600000000, -0.0049782700000000, 0.0043530300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015249300000000 ] - [ -0.0028454200000000, 0.0148849500000000, 0.0043530300000000 ] - [ 0.0008745400000000, 0.0006402500000000, 0.0036294800000000 ] - [ -0.0009917400000000, 0.0004372500000000, 0.0036294800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031483700000000 ] - [ 0.0001172000000000, -0.0010775000000000, 0.0036294800000000 ] - [ -0.0028266800000000, 0.0148936600000000, 0.0039425500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019537000000000 ] - [ 0.0143116300000000, -0.0049988600000000, 0.0039425500000000 ] - [ -0.0114849500000000, -0.0098948000000000, 0.0039425500000000 ] - [ 0.0001158500000000, -0.0010696300000000, 0.0032100800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027330000000000 ] - [ -0.0009842500000000, 0.0004344800000000, 0.0032100800000000 ] - [ 0.0008684000000000, 0.0006351400000000, 0.0032100800000000 ] - [ 0.0059586500000000, 0.0005887200000000, 0.0013180300000000 ] - [ 0.0042516600000000, -0.0048487700000000, 0.0120646500000000 ] - [ -0.0002653900000000, 0.0001691800000000, 0.0014236100000000 ] - [ 0.0042179600000000, -0.0037787900000000, 0.0016082700000000 ] - [ -0.0009219600000000, 0.0002146200000000, -0.0019886800000000 ] - [ 0.0003814500000000, -0.0002472900000000, -0.0026859400000000 ] - [ -0.0003994300000000, 0.0002648300000000, -0.0018143300000000 ] - [ -0.0006976700000000, 0.0004915300000000, -0.0020143400000000 ] - [ -0.0063249900000000, -0.0012576600000000, 0.0120646500000000 ] - [ -0.0053815000000000, -0.0017634600000000, 0.0016082700000000 ] - [ 0.0002792100000000, 0.0001452500000000, 0.0014236100000000 ] - [ -0.0024694800000000, -0.0054547100000000, 0.0013180300000000 ] - [ -0.0004048800000000, -0.0002067000000000, -0.0026859400000000 ] - [ 0.0007745100000000, 0.0003584300000000, -0.0020143400000000 ] - [ 0.0004290600000000, 0.0002135000000000, -0.0018143300000000 ] - [ 0.0006468500000000, 0.0006911300000000, -0.0019886800000000 ] - [ 0.0011635500000000, 0.0055422500000000, 0.0016082700000000 ] - [ -0.0034891800000000, 0.0048659800000000, 0.0013180300000000 ] - [ -0.0000138200000000, -0.0003144300000000, 0.0014236100000000 ] - [ 0.0020733300000000, 0.0061064300000000, 0.0120646500000000 ] - [ -0.0000768400000000, -0.0008499700000000, -0.0020143400000000 ] - [ 0.0002751100000000, -0.0009057500000000, -0.0019886800000000 ] - [ -0.0000296400000000, -0.0004783300000000, -0.0018143300000000 ] - [ 0.0000234400000000, 0.0004539900000000, -0.0026859400000000 ] - [ 0.0023211200000000, 0.0018809000000000, -0.0026026200000000 ] - [ -0.0027894700000000, 0.0010697000000000, -0.0026026200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013325500000000 ] - [ 0.0004683500000000, -0.0029506000000000, -0.0026026200000000 ] - [ -0.0010555200000000, -0.0005835600000000, -0.0019940800000000 ] - [ 0.0010331400000000, -0.0006223300000000, -0.0019940800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013629900000000 ] - [ 0.0000223900000000, 0.0012058900000000, -0.0019940800000000 ] - [ 0.0004624800000000, -0.0029450900000000, -0.0033648300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005584200000000 ] - [ -0.0027817700000000, 0.0010720300000000, -0.0033648300000000 ] - [ 0.0023192900000000, 0.0018730700000000, -0.0033648300000000 ] - [ 0.0000228400000000, 0.0011998200000000, -0.0027879300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021644600000000 ] - [ 0.0010276600000000, -0.0006196900000000, -0.0027879300000000 ] - [ -0.0010504900000000, -0.0005801300000000, -0.0027879300000000 ] - [ 0.0022576500000000, 0.0069983700000000, 0.0129952100000000 ] - [ 0.0000844600000000, -0.0000745000000000, 0.0019662000000000 ] - [ -0.0033861100000000, 0.0050981300000000, 0.0018547400000000 ] - [ 0.0012622700000000, 0.0057828500000000, 0.0021497900000000 ] - [ 0.0001234100000000, 0.0006771500000000, -0.0021418400000000 ] - [ 0.0000695100000000, -0.0002431600000000, -0.0012768800000000 ] - [ 0.0003720600000000, -0.0006613000000000, -0.0014482300000000 ] - [ 0.0000219900000000, -0.0006067100000000, -0.0014743000000000 ] - [ -0.0027220500000000, -0.0054815200000000, 0.0018547400000000 ] - [ 0.0000222900000000, 0.0001103900000000, 0.0019662000000000 ] - [ -0.0056392300000000, -0.0017982700000000, 0.0021497900000000 ] - [ -0.0071895900000000, -0.0015440000000000, 0.0129952100000000 ] - [ 0.0003866700000000, 0.0006528600000000, -0.0014482300000000 ] - [ 0.0001758200000000, 0.0001817700000000, -0.0012768800000000 ] - [ 0.0005144300000000, 0.0003224000000000, -0.0014743000000000 ] - [ -0.0006481400000000, -0.0002317000000000, -0.0021418400000000 ] - [ 0.0043769600000000, -0.0039845800000000, 0.0021497900000000 ] - [ -0.0001067500000000, -0.0000359000000000, 0.0019662000000000 ] - [ 0.0049319400000000, -0.0054543700000000, 0.0129952100000000 ] - [ 0.0061081700000000, 0.0003834000000000, 0.0018547400000000 ] - [ -0.0005364200000000, 0.0002843100000000, -0.0014743000000000 ] - [ -0.0002453300000000, 0.0000613800000000, -0.0012768800000000 ] - [ 0.0005247300000000, -0.0004454500000000, -0.0021418400000000 ] - [ -0.0007587300000000, 0.0000084300000000, -0.0014482300000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000001131466, 0.0000000000000000 ] forces: - [ 0.0127297200000000, 0.0075382000000000, 0.0169543000000000 ] - [ 0.0119575000000000, -0.0104905100000000, -0.0192826000000000 ] - [ 0.0011464100000000, 0.0006381200000000, 0.0000011600000000 ] - [ -0.0032713900000000, -0.0007097800000000, 0.0022610600000000 ] - [ 0.0004419900000000, 0.0007207100000000, -0.0021656500000000 ] - [ 0.0001983400000000, -0.0009796100000000, 0.0022513000000000 ] - [ 0.0010238000000000, 0.0000753900000000, -0.0000028100000000 ] - [ -0.0011528300000000, 0.0000784500000000, -0.0000930500000000 ] - [ 0.0104911300000000, -0.0102075700000000, -0.0020929600000000 ] - [ 0.0093571700000000, 0.0121554800000000, 0.0020428100000000 ] - [ -0.0094406600000000, -0.0001767400000000, 0.0001404700000000 ] - [ 0.0022482700000000, -0.0004021500000000, 0.0000165600000000 ] - [ 0.0000024600000000, -0.0000940600000000, 0.0000108400000000 ] - [ -0.0000457100000000, 0.0001064000000000, -0.0000151000000000 ] - [ -0.0001953100000000, -0.0000338500000000, 0.0000470000000000 ] - [ 0.0002302100000000, -0.0000296800000000, 0.0000153700000000 ] - [ -0.0088008200000000, -0.0000210700000000, -0.0000334100000000 ] - [ 0.0023147000000000, 0.0000345500000000, 0.0001040900000000 ] - [ 0.0002094300000000, -0.0011811100000000, 0.0005033300000000 ] - [ 0.0002095600000000, 0.0012507700000000, -0.0006514600000000 ] - [ -0.0004843600000000, -0.0000040800000000, -0.0000237000000000 ] - [ 0.0010447800000000, 0.0000114400000000, -0.0000976600000000 ] - [ -0.0000238400000000, -0.0006121700000000, -0.0002466600000000 ] - [ -0.0000331200000000, 0.0006268500000000, 0.0002951000000000 ] - [ 0.0168059700000000, 0.0075806800000000, -0.0114440800000000 ] - [ 0.0172157200000000, -0.0129532300000000, 0.0143361000000000 ] - [ 0.0007750700000000, 0.0006166500000000, 0.0000047400000000 ] - [ -0.0007984300000000, -0.0029782100000000, -0.0028289900000000 ] - [ -0.0000186800000000, 0.0002534500000000, 0.0008692300000000 ] - [ -0.0002574900000000, -0.0004143100000000, -0.0009894900000000 ] - [ 0.0008590900000000, 0.0000523100000000, -0.0000035400000000 ] - [ -0.0007158200000000, 0.0001273500000000, 0.0001146600000000 ] - [ -0.5872861300000000, 0.0070417000000000, -0.0060998900000000 ] - [ 0.0157133300000000, 0.0012671000000000, 0.0000900100000000 ] - [ 0.0014845500000000, -0.0094762100000000, -0.0016841200000000 ] - [ -0.0006975300000000, 0.0082385900000000, 0.0022263900000000 ] - [ -0.0011554500000000, 0.0000028300000000, 0.0002068100000000 ] - [ 0.0012500000000000, 0.0000370500000000, 0.0003256600000000 ] - [ -0.0000087300000000, -0.0007572700000000, 0.0000835000000000 ] - [ -0.0000707800000000, 0.0007310400000000, 0.0002139800000000 ] - [ 0.0020345900000000, -0.0069261200000000, -0.0035091800000000 ] - [ -0.0004441500000000, 0.0083595800000000, 0.0043861800000000 ] - [ -0.0124522100000000, -0.0014224300000000, -0.0015110800000000 ] - [ 0.0043780800000000, -0.0000066800000000, -0.0002112100000000 ] - [ -0.0001050400000000, -0.0008503000000000, 0.0046725600000000 ] - [ -0.0011326800000000, 0.0014220300000000, -0.0061183200000000 ] - [ -0.0025858100000000, -0.0005826400000000, 0.0007652900000000 ] - [ 0.0041764600000000, -0.0000091700000000, -0.0002094500000000 ] - [ 0.2485712100000000, -0.0677512200000000, 0.0823082200000000 ] - [ -0.0126309000000000, 0.0014357500000000, -0.0018474500000000 ] - [ -0.0030442200000000, 0.0034249000000000, -0.0006746700000000 ] - [ 0.0012277400000000, -0.0024804400000000, -0.0000753100000000 ] - [ 0.0006598900000000, 0.0000044100000000, -0.0000940900000000 ] - [ -0.0008403600000000, 0.0002804500000000, -0.0004508600000000 ] - [ -0.0001013200000000, 0.0003383100000000, -0.0003899400000000 ] - [ -0.0000110300000000, -0.0001462000000000, -0.0001425000000000 ] - [ 0.1766994100000000, 0.0989846700000000, -0.0632178100000000 ] - [ -0.0117265500000000, -0.0014059700000000, 0.0011629200000000 ] - [ 0.0010207100000000, 0.0031953000000000, -0.0006362000000000 ] - [ 0.0011927500000000, -0.0019673700000000, -0.0002688200000000 ] - [ 0.0007355300000000, 0.0001996800000000, -0.0004285000000000 ] - [ -0.0005287200000000, -0.0001544700000000, -0.0001185700000000 ] - [ 0.0001528500000000, 0.0003434300000000, -0.0004044300000000 ] - [ 0.0001046100000000, -0.0003257700000000, -0.0001369600000000 ] - [ 0.0660127100000000, -0.0352338200000000, -0.0146251400000000 ] - [ -0.0039397500000000, -0.0001733500000000, -0.0001091800000000 ] - [ -0.0029376700000000, 0.0113707500000000, 0.0012973400000000 ] - [ -0.0033591400000000, -0.0068858500000000, -0.0013172900000000 ] - [ 0.0003787500000000, -0.0001861700000000, -0.0002901900000000 ] - [ -0.0005017100000000, -0.0001173600000000, -0.0002662600000000 ] - [ 0.0000073900000000, 0.0004398000000000, -0.0002261300000000 ] - [ -0.0000365500000000, -0.0006347800000000, -0.0003057500000000 ] - [ 0.0613669600000000, -0.0008201300000000, 0.0013898900000000 ] - [ -0.0042658400000000, -0.0001717200000000, 0.0005230500000000 ] - [ -0.0003125800000000, 0.0027062200000000, 0.0015722700000000 ] - [ 0.0002066100000000, -0.0021603200000000, -0.0009103800000000 ] - [ 0.0008414700000000, -0.0000147700000000, 0.0004042200000000 ] - [ -0.0008283100000000, -0.0000004200000000, 0.0002575500000000 ] - [ -0.0000013500000000, 0.0004638000000000, 0.0004004700000000 ] - [ -0.0000125300000000, -0.0004847500000000, 0.0005423200000000 ] - [ -0.0002404300000000, 0.0014086600000000, 0.0018546000000000 ] - [ 0.0003660900000000, -0.0014816300000000, -0.0024621600000000 ] - [ 0.0025672300000000, 0.0004866600000000, -0.0005775000000000 ] - [ -0.0009449900000000, 0.0000047500000000, -0.0003962500000000 ] - [ -0.0008780800000000, 0.0018076600000000, -0.0050314900000000 ] - [ -0.0006182700000000, -0.0027600500000000, 0.0056265000000000 ] - [ 0.0032069500000000, -0.0002530800000000, -0.0017472700000000 ] - [ -0.0022282800000000, 0.0003015800000000, -0.0004011800000000 ] - [ -0.0032390500000000, 0.0045683500000000, 0.0070024200000000 ] - [ -0.0032034400000000, -0.0042708500000000, -0.0073099000000000 ] - [ 0.0019293400000000, 0.0005938600000000, 0.0004514700000000 ] - [ -0.0006552300000000, 0.0003500100000000, 0.0006232600000000 ] - [ 0.0006150900000000, 0.0004546700000000, -0.0013063500000000 ] - [ 0.0001148000000000, -0.0004236900000000, 0.0024214100000000 ] - [ 0.0003148300000000, -0.0001703300000000, -0.0000924300000000 ] - [ -0.0004700300000000, 0.0006128800000000, -0.0000621300000000 ] - [ 0.0002019200000000, 0.0020080000000000, 0.0011756800000000 ] - [ -0.0013762700000000, -0.0024225300000000, 0.0000991200000000 ] - [ 0.0061392800000000, 0.0058313200000000, -0.0060791400000000 ] - [ -0.0028960700000000, -0.0010940500000000, 0.0015327000000000 ] - [ 0.0008321100000000, 0.0008283000000000, -0.0010131100000000 ] - [ -0.0015580700000000, -0.0014657500000000, 0.0021003600000000 ] - [ 0.0020365500000000, 0.0009610600000000, 0.0006815300000000 ] - [ -0.0027019800000000, -0.0011686600000000, -0.0010622800000000 ] - [ -0.0021119200000000, 0.0016456600000000, 0.0002615900000000 ] - [ 0.0027847600000000, -0.0032167600000000, -0.0001001400000000 ] - [ 0.0041748100000000, -0.0044032700000000, 0.0069683600000000 ] - [ -0.0027915500000000, 0.0012607800000000, -0.0013390900000000 ] - [ -0.0015030500000000, 0.0004962300000000, -0.0011769800000000 ] - [ 0.0020076900000000, -0.0008260800000000, 0.0014501900000000 ] - [ 0.0017982200000000, -0.0007317500000000, -0.0005802400000000 ] - [ -0.0028943400000000, 0.0013477000000000, 0.0019425300000000 ]- atom: 33 displacement: [ -0.0100000000000000, -0.0000000001131466, 0.0000000000000000 ] forces: - [ -0.0128008900000000, -0.0076533700000000, -0.0170466200000000 ] - [ -0.0118860400000000, 0.0103812000000000, 0.0192014600000000 ] - [ -0.0011477400000000, -0.0006157400000000, 0.0000011300000000 ] - [ 0.0032724300000000, 0.0006686100000000, -0.0022224200000000 ] - [ -0.0004370500000000, -0.0007238000000000, 0.0021615600000000 ] - [ -0.0002029700000000, 0.0009782900000000, -0.0022585400000000 ] - [ -0.0010246600000000, -0.0000700800000000, -0.0000029300000000 ] - [ 0.0011534500000000, -0.0000786400000000, 0.0000898700000000 ] - [ -0.0106496200000000, 0.0103056800000000, 0.0021695200000000 ] - [ -0.0092608800000000, -0.0120634500000000, -0.0019642800000000 ] - [ 0.0094180600000000, 0.0001547400000000, -0.0001137100000000 ] - [ -0.0022707800000000, 0.0003642800000000, 0.0000167400000000 ] - [ -0.0000228700000000, 0.0000651300000000, 0.0000173500000000 ] - [ 0.0000221800000000, -0.0001359000000000, 0.0000433100000000 ] - [ 0.0001736900000000, 0.0000054300000000, -0.0000176400000000 ] - [ -0.0002521500000000, -0.0000006600000000, 0.0000155300000000 ] - [ 0.0088187300000000, 0.0000542900000000, -0.0000334900000000 ] - [ -0.0022951700000000, -0.0000053600000000, -0.0001290800000000 ] - [ -0.0001894200000000, 0.0012130700000000, -0.0005348900000000 ] - [ -0.0001866800000000, -0.0012189100000000, 0.0006191300000000 ] - [ 0.0005061500000000, 0.0000306100000000, -0.0000238700000000 ] - [ -0.0010232700000000, 0.0000145800000000, 0.0000622500000000 ] - [ 0.0000455300000000, 0.0006445200000000, 0.0002149300000000 ] - [ 0.0000530500000000, -0.0005942600000000, -0.0003269000000000 ] - [ -0.0168154900000000, -0.0076785400000000, 0.0115082800000000 ] - [ -0.0171705200000000, 0.0129030200000000, -0.0142866400000000 ] - [ -0.0007765500000000, -0.0006017100000000, 0.0000048600000000 ] - [ 0.0008035300000000, 0.0029832300000000, 0.0028419900000000 ] - [ 0.0000206400000000, -0.0002572800000000, -0.0008728800000000 ] - [ 0.0002529900000000, 0.0004108100000000, 0.0009858600000000 ] - [ -0.0008584600000000, -0.0000444500000000, -0.0000034900000000 ] - [ 0.0007161600000000, -0.0001235900000000, -0.0001183400000000 ] - [ 0.5787870200000000, 0.0070422900000000, -0.0060219700000000 ] - [ -0.0157442900000000, -0.0012429300000000, 0.0003157200000000 ] - [ -0.0014742300000000, 0.0094870800000000, 0.0021100500000000 ] - [ 0.0006911300000000, -0.0082155300000000, -0.0017926600000000 ] - [ 0.0011530900000000, 0.0000028800000000, 0.0002071300000000 ] - [ -0.0012512600000000, -0.0000329100000000, 0.0000904600000000 ] - [ 0.0000088300000000, 0.0007664900000000, 0.0003324200000000 ] - [ 0.0000673300000000, -0.0007235700000000, 0.0002010100000000 ] - [ -0.0020266800000000, 0.0069401500000000, 0.0030956100000000 ] - [ 0.0004340400000000, -0.0083580800000000, -0.0048031800000000 ] - [ 0.0124421000000000, 0.0014288700000000, 0.0010727800000000 ] - [ -0.0043785600000000, -0.0000065200000000, -0.0002113800000000 ] - [ 0.0001232900000000, 0.0008387300000000, -0.0051534800000000 ] - [ 0.0011146200000000, -0.0014330400000000, 0.0056335500000000 ] - [ 0.0025877700000000, 0.0005832000000000, -0.0011614200000000 ] - [ -0.0041703500000000, -0.0000091000000000, -0.0002097900000000 ] - [ -0.2345364500000000, 0.0620754400000000, -0.0762232100000000 ] - [ 0.0125540700000000, -0.0012118000000000, 0.0013058400000000 ] - [ 0.0028981800000000, -0.0032010900000000, 0.0001276500000000 ] - [ -0.0013651900000000, 0.0026899500000000, -0.0004721300000000 ] - [ -0.0008001100000000, 0.0002185500000000, -0.0004495000000000 ] - [ 0.0007012800000000, -0.0000577300000000, -0.0000921000000000 ] - [ -0.0000362700000000, -0.0001184400000000, -0.0001532400000000 ] - [ -0.0001291400000000, 0.0003669600000000, -0.0004010500000000 ] - [ -0.1828523000000000, -0.1059368400000000, 0.0667993100000000 ] - [ 0.0119889100000000, 0.0014674800000000, -0.0017167600000000 ] - [ -0.0007746600000000, -0.0031625800000000, 0.0000910200000000 ] - [ -0.0009319600000000, 0.0020136500000000, -0.0002739100000000 ] - [ -0.0004918900000000, -0.0001564500000000, -0.0001105500000000 ] - [ 0.0007756000000000, 0.0002000800000000, -0.0004207700000000 ] - [ 0.0000961600000000, -0.0002989800000000, -0.0001357900000000 ] - [ 0.0001384600000000, 0.0003661500000000, -0.0004030300000000 ] - [ -0.0654807600000000, 0.0340561400000000, 0.0138145900000000 ] - [ 0.0038509200000000, -0.0000739400000000, -0.0004352500000000 ] - [ 0.0028525300000000, -0.0116099000000000, -0.0018464500000000 ] - [ 0.0032428700000000, 0.0066310300000000, 0.0007641900000000 ] - [ -0.0004709300000000, -0.0000526300000000, -0.0002489200000000 ] - [ 0.0004118000000000, -0.0001267300000000, -0.0002727300000000 ] - [ -0.0000970500000000, -0.0006858100000000, -0.0003152600000000 ] - [ -0.0000540100000000, 0.0003900700000000, -0.0002363500000000 ] - [ -0.0613328000000000, 0.0007518900000000, 0.0013871800000000 ] - [ 0.0042689100000000, 0.0001730500000000, 0.0002764300000000 ] - [ 0.0003083600000000, -0.0027085700000000, -0.0007835700000000 ] - [ -0.0002036500000000, 0.0021582500000000, 0.0016825400000000 ] - [ -0.0008423900000000, 0.0000164200000000, 0.0004016600000000 ] - [ 0.0008287600000000, 0.0000016100000000, 0.0005362700000000 ] - [ 0.0000014200000000, -0.0004645100000000, 0.0003935100000000 ] - [ 0.0000117100000000, 0.0004848700000000, 0.0002616900000000 ] - [ 0.0002391300000000, -0.0014110900000000, -0.0026469100000000 ] - [ -0.0003647300000000, 0.0014813400000000, 0.0016765500000000 ] - [ -0.0025662700000000, -0.0004898100000000, -0.0002073600000000 ] - [ 0.0009451700000000, -0.0000039100000000, -0.0003937600000000 ] - [ 0.0008749100000000, -0.0018229900000000, 0.0043021800000000 ] - [ 0.0006181400000000, 0.0027419000000000, -0.0063718400000000 ] - [ -0.0032073200000000, 0.0002351600000000, 0.0009255400000000 ] - [ 0.0022261800000000, -0.0002934100000000, -0.0003987500000000 ] - [ 0.0033255300000000, -0.0043315000000000, -0.0064800100000000 ] - [ 0.0033007100000000, 0.0045117800000000, 0.0078485300000000 ] - [ -0.0018355700000000, -0.0003701200000000, 0.0000901500000000 ] - [ 0.0007450000000000, -0.0001085100000000, -0.0000787100000000 ] - [ -0.0005297300000000, -0.0002093800000000, 0.0018608500000000 ] - [ -0.0000217400000000, 0.0006654300000000, -0.0018652400000000 ] - [ -0.0002237700000000, 0.0004037300000000, 0.0006286400000000 ] - [ 0.0005596600000000, -0.0003642100000000, 0.0005999600000000 ] - [ -0.0004677700000000, -0.0020574500000000, -0.0006251500000000 ] - [ 0.0011339700000000, 0.0023755100000000, 0.0004392200000000 ] - [ -0.0063718200000000, -0.0058807300000000, 0.0066383200000000 ] - [ 0.0026484500000000, 0.0010555000000000, -0.0009932400000000 ] - [ -0.0010980500000000, -0.0008835000000000, 0.0015642600000000 ] - [ 0.0013049600000000, 0.0014129100000000, -0.0015399000000000 ] - [ -0.0022720700000000, -0.0010031000000000, -0.0001435600000000 ] - [ 0.0024595900000000, 0.0011310600000000, 0.0016075300000000 ] - [ 0.0022472600000000, -0.0018700500000000, 0.0002789500000000 ] - [ -0.0026264500000000, 0.0029985200000000, 0.0006607800000000 ] - [ -0.0040368800000000, 0.0041689200000000, -0.0063920700000000 ] - [ 0.0029373500000000, -0.0014817500000000, 0.0018852500000000 ] - [ 0.0016531500000000, -0.0007219100000000, 0.0017387800000000 ] - [ -0.0018490100000000, 0.0006018900000000, -0.0008956100000000 ] - [ -0.0016634900000000, 0.0005119700000000, 0.0011253900000000 ] - [ 0.0030359300000000, -0.0015675700000000, -0.0013929900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0142082700000000, 0.0089718700000000, -0.0075226800000000 ] - [ -0.0148740100000000, 0.0078187900000000, -0.0075226800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041312400000000 ] - [ 0.0006657400000000, -0.0167906600000000, -0.0075226800000000 ] - [ -0.0006084600000000, -0.0004511000000000, 0.0036593000000000 ] - [ 0.0006949000000000, -0.0003014000000000, 0.0036593000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027910000000000 ] - [ -0.0000864300000000, 0.0007525000000000, 0.0036593000000000 ] - [ -0.0042075400000000, 0.0021860200000000, -0.0043649800000000 ] - [ 0.0039969200000000, 0.0025508300000000, -0.0043649800000000 ] - [ 0.0002106200000000, -0.0047368500000000, -0.0043649800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013738400000000 ] - [ 0.0001280500000000, -0.0001206600000000, 0.0018318900000000 ] - [ -0.0001685200000000, -0.0000505700000000, 0.0018318900000000 ] - [ 0.0000404700000000, 0.0001712300000000, 0.0018318900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010494500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0170044000000000 ] - [ -0.0000575700000000, -0.0000958300000000, 0.0001769300000000 ] - [ 0.0001117800000000, -0.0000019400000000, 0.0001769300000000 ] - [ -0.0000542100000000, 0.0000977700000000, 0.0001769300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0108578400000000 ] - [ 0.0000440100000000, 0.0003703900000000, 0.0003696600000000 ] - [ -0.0003427700000000, -0.0001470800000000, 0.0003696600000000 ] - [ 0.0002987600000000, -0.0002233100000000, 0.0003696600000000 ] - [ -0.0083149600000000, -0.0046909800000000, 0.0041314800000000 ] - [ 0.0082199900000000, -0.0048554800000000, 0.0041314800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017521700000000 ] - [ 0.0000949700000000, 0.0095464600000000, 0.0041314800000000 ] - [ 0.0012837600000000, 0.0009399800000000, 0.0034327700000000 ] - [ -0.0014559300000000, 0.0006417800000000, 0.0034327700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029507000000000 ] - [ 0.0001721700000000, -0.0015817600000000, 0.0034327700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.6302953600000000 ] - [ -0.0001143300000000, 0.0022482600000000, -0.0072534800000000 ] - [ -0.0018898800000000, -0.0012231500000000, -0.0072534800000000 ] - [ 0.0020042200000000, -0.0010251100000000, -0.0072534800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057122600000000 ] - [ 0.0001182400000000, 0.0000733800000000, 0.0036725700000000 ] - [ -0.0001226700000000, 0.0000657100000000, 0.0036725700000000 ] - [ 0.0000044300000000, -0.0001390900000000, 0.0036725700000000 ] - [ -0.0033170400000000, 0.0034146000000000, 0.0044926900000000 ] - [ 0.0046156500000000, 0.0011653400000000, 0.0044926900000000 ] - [ -0.0012986100000000, -0.0045799500000000, 0.0044926900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017559100000000 ] - [ 0.0049231900000000, -0.0039521300000000, 0.0050783000000000 ] - [ -0.0058842400000000, -0.0022875500000000, 0.0050783000000000 ] - [ 0.0009610500000000, 0.0062396800000000, 0.0050783000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006622800000000 ] - [ 0.0768771100000000, -0.0269404000000000, 0.0941449800000000 ] - [ 0.0033425200000000, -0.0005470300000000, 0.0032531800000000 ] - [ 0.0013201000000000, -0.0023359100000000, 0.0028233600000000 ] - [ -0.0004567500000000, 0.0005217300000000, 0.0021186000000000 ] - [ -0.0005186100000000, 0.0002521500000000, -0.0030100300000000 ] - [ -0.0006563400000000, 0.0000543100000000, -0.0022664300000000 ] - [ -0.0002917700000000, 0.0003300900000000, -0.0020964700000000 ] - [ -0.0005052800000000, 0.0002493700000000, -0.0021905000000000 ] - [ -0.0617696200000000, -0.0531073300000000, 0.0941449800000000 ] - [ -0.0026830100000000, 0.0000247100000000, 0.0028233600000000 ] - [ 0.0006802100000000, 0.0001346900000000, 0.0021186000000000 ] - [ -0.0021450000000000, -0.0026211900000000, 0.0032531800000000 ] - [ 0.0004776700000000, 0.0003230500000000, -0.0030100300000000 ] - [ 0.0004317500000000, 0.0000876300000000, -0.0020964700000000 ] - [ 0.0004686000000000, 0.0003129000000000, -0.0021905000000000 ] - [ 0.0003752000000000, 0.0005412500000000, -0.0022664300000000 ] - [ -0.0151074900000000, 0.0800477300000000, 0.0941449800000000 ] - [ -0.0002234600000000, -0.0006564200000000, 0.0021186000000000 ] - [ -0.0011975200000000, 0.0031682200000000, 0.0032531800000000 ] - [ 0.0013629100000000, 0.0023111900000000, 0.0028233600000000 ] - [ 0.0000409400000000, -0.0005752000000000, -0.0030100300000000 ] - [ 0.0000366800000000, -0.0005622700000000, -0.0021905000000000 ] - [ 0.0002811300000000, -0.0005955600000000, -0.0022664300000000 ] - [ -0.0001399800000000, -0.0004177200000000, -0.0020964700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3360677100000000 ] - [ 0.0000903600000000, -0.0003966100000000, 0.0048585700000000 ] - [ 0.0002983000000000, 0.0002765600000000, 0.0048585700000000 ] - [ -0.0003886600000000, 0.0001200600000000, 0.0048585700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035234900000000 ] - [ -0.0000497800000000, 0.0000687100000000, -0.0019638700000000 ] - [ -0.0000346200000000, -0.0000774600000000, -0.0019638700000000 ] - [ 0.0000843900000000, 0.0000087500000000, -0.0019638700000000 ] - [ 0.0004196200000000, -0.0005707200000000, -0.0033505800000000 ] - [ -0.0007040700000000, -0.0000780400000000, -0.0033505800000000 ] - [ 0.0002844500000000, 0.0006487600000000, -0.0033505800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018792900000000 ] - [ -0.0058813900000000, 0.0039104600000000, -0.0004755600000000 ] - [ 0.0063272500000000, 0.0031382100000000, -0.0004755600000000 ] - [ -0.0004458600000000, -0.0070486600000000, -0.0004755600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002675400000000 ] - [ 0.0032450200000000, -0.0014343900000000, -0.0036866100000000 ] - [ -0.0018896600000000, -0.0003050400000000, -0.0020017800000000 ] - [ 0.0001079100000000, 0.0018781600000000, -0.0000695900000000 ] - [ 0.0000674600000000, -0.0005371000000000, -0.0004045600000000 ] - [ -0.0032121900000000, 0.0005039200000000, -0.0024723200000000 ] - [ 0.0021338600000000, -0.0005372000000000, -0.0014760800000000 ] - [ 0.0002737400000000, -0.0023677800000000, -0.0014381900000000 ] - [ 0.0000637700000000, 0.0002298200000000, 0.0001232200000000 ] - [ 0.0012090000000000, -0.0014839800000000, -0.0020017800000000 ] - [ -0.0016804900000000, -0.0008456200000000, -0.0000695900000000 ] - [ -0.0003802900000000, 0.0035274600000000, -0.0036866100000000 ] - [ 0.0004314100000000, 0.0003269700000000, -0.0004045600000000 ] - [ -0.0006017000000000, 0.0021165800000000, -0.0014760800000000 ] - [ 0.0019136800000000, 0.0014209500000000, -0.0014381900000000 ] - [ 0.0011696900000000, -0.0030338000000000, -0.0024723200000000 ] - [ -0.0002309200000000, -0.0000596900000000, 0.0001232200000000 ] - [ 0.0015725800000000, -0.0010325400000000, -0.0000695900000000 ] - [ -0.0028647300000000, -0.0020930700000000, -0.0036866100000000 ] - [ 0.0006806600000000, 0.0017890200000000, -0.0020017800000000 ] - [ -0.0004988700000000, 0.0002101300000000, -0.0004045600000000 ] - [ -0.0021874200000000, 0.0009468200000000, -0.0014381900000000 ] - [ 0.0020425000000000, 0.0025298800000000, -0.0024723200000000 ] - [ -0.0015321600000000, -0.0015793800000000, -0.0014760800000000 ] - [ 0.0001671500000000, -0.0001701400000000, 0.0001232200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0142649800000000, -0.0090038200000000, 0.0075355200000000 ] - [ 0.0149300300000000, -0.0078519300000000, 0.0075355200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041406400000000 ] - [ -0.0006650400000000, 0.0168557400000000, 0.0075355200000000 ] - [ 0.0006004000000000, 0.0004458900000000, -0.0036439200000000 ] - [ -0.0006863600000000, 0.0002970200000000, -0.0036439200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027872300000000 ] - [ 0.0000859500000000, -0.0007429100000000, -0.0036439200000000 ] - [ 0.0042207600000000, -0.0022016600000000, 0.0043694900000000 ] - [ -0.0040170800000000, -0.0025544600000000, 0.0043694900000000 ] - [ -0.0002036900000000, 0.0047561200000000, 0.0043694900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013981100000000 ] - [ -0.0001269800000000, 0.0001199800000000, -0.0017912800000000 ] - [ 0.0001673900000000, 0.0000499800000000, -0.0017912800000000 ] - [ -0.0000404100000000, -0.0001699500000000, -0.0017912800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010092100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0167511800000000 ] - [ 0.0000569300000000, 0.0000937800000000, -0.0002170900000000 ] - [ -0.0001096800000000, 0.0000024100000000, -0.0002170900000000 ] - [ 0.0000527600000000, -0.0000961900000000, -0.0002170900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0109273700000000 ] - [ -0.0000437700000000, -0.0003742900000000, -0.0003972500000000 ] - [ 0.0003460300000000, 0.0001492400000000, -0.0003972500000000 ] - [ -0.0003022600000000, 0.0002250500000000, -0.0003972500000000 ] - [ 0.0082310200000000, 0.0046485300000000, -0.0041590500000000 ] - [ -0.0081412600000000, 0.0048040000000000, -0.0041590500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017309900000000 ] - [ -0.0000897600000000, -0.0094525400000000, -0.0041590500000000 ] - [ -0.0012855400000000, -0.0009406900000000, -0.0034182800000000 ] - [ 0.0014574300000000, -0.0006429600000000, -0.0034182800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029425200000000 ] - [ -0.0001719000000000, 0.0015836500000000, -0.0034182800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.6565437400000000 ] - [ 0.0001109100000000, -0.0022624500000000, 0.0076733100000000 ] - [ 0.0019038900000000, 0.0012272800000000, 0.0076733100000000 ] - [ -0.0020148000000000, 0.0010351700000000, 0.0076733100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052673300000000 ] - [ -0.0001175900000000, -0.0000776200000000, -0.0032415800000000 ] - [ 0.0001260200000000, -0.0000630300000000, -0.0032415800000000 ] - [ -0.0000084200000000, 0.0001406500000000, -0.0032415800000000 ] - [ 0.0032880600000000, -0.0033829500000000, -0.0048968300000000 ] - [ -0.0045737500000000, -0.0011560700000000, -0.0048968300000000 ] - [ 0.0012856900000000, 0.0045390200000000, -0.0048968300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021795000000000 ] - [ -0.0049032500000000, 0.0039454400000000, -0.0055197400000000 ] - [ 0.0058684800000000, 0.0022736200000000, -0.0055197400000000 ] - [ -0.0009652200000000, -0.0062190600000000, -0.0055197400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010640000000000 ] - [ -0.0757131600000000, 0.0266876000000000, -0.0951398900000000 ] - [ -0.0035062300000000, 0.0007560600000000, -0.0037854600000000 ] - [ -0.0014870500000000, 0.0025585800000000, -0.0033583700000000 ] - [ 0.0003127700000000, -0.0003232700000000, -0.0026529500000000 ] - [ 0.0003603600000000, -0.0000471900000000, 0.0024581500000000 ] - [ 0.0005036400000000, 0.0001494500000000, 0.0017181500000000 ] - [ 0.0001341100000000, -0.0001265300000000, 0.0015474100000000 ] - [ 0.0003445300000000, -0.0000439600000000, 0.0016430000000000 ] - [ 0.0609687200000000, 0.0522257200000000, -0.0951398900000000 ] - [ 0.0029593200000000, 0.0000085400000000, -0.0033583700000000 ] - [ -0.0004363400000000, -0.0001092300000000, -0.0026529500000000 ] - [ 0.0024078900000000, 0.0026584600000000, -0.0037854600000000 ] - [ -0.0002210500000000, -0.0002884900000000, 0.0024581500000000 ] - [ -0.0001766400000000, -0.0000528800000000, 0.0015474100000000 ] - [ -0.0002103300000000, -0.0002764000000000, 0.0016430000000000 ] - [ -0.0001223900000000, -0.0005108900000000, 0.0017181500000000 ] - [ 0.0147444400000000, -0.0789133200000000, -0.0951398900000000 ] - [ 0.0001235800000000, 0.0004325000000000, -0.0026529500000000 ] - [ 0.0010983500000000, -0.0034145200000000, -0.0037854600000000 ] - [ -0.0014722700000000, -0.0025671200000000, -0.0033583700000000 ] - [ -0.0001393200000000, 0.0003356800000000, 0.0024581500000000 ] - [ -0.0001342000000000, 0.0003203500000000, 0.0016430000000000 ] - [ -0.0003812500000000, 0.0003614400000000, 0.0017181500000000 ] - [ 0.0000425200000000, 0.0001794100000000, 0.0015474100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3598325200000000 ] - [ -0.0000902500000000, 0.0004028800000000, -0.0040770900000000 ] - [ -0.0003037700000000, -0.0002796000000000, -0.0040770900000000 ] - [ 0.0003940300000000, -0.0001232800000000, -0.0040770900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043014100000000 ] - [ 0.0000494200000000, -0.0000677000000000, 0.0027492900000000 ] - [ 0.0000339200000000, 0.0000766500000000, 0.0027492900000000 ] - [ -0.0000833400000000, -0.0000089500000000, 0.0027492900000000 ] - [ -0.0004155500000000, 0.0005657600000000, 0.0025510200000000 ] - [ 0.0006977400000000, 0.0000770000000000, 0.0025510200000000 ] - [ -0.0002821900000000, -0.0006427600000000, 0.0025510200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010979400000000 ] - [ 0.0058959600000000, -0.0039227300000000, -0.0003120500000000 ] - [ -0.0063451600000000, -0.0031446900000000, -0.0003120500000000 ] - [ 0.0004492000000000, 0.0070674100000000, -0.0003120500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005519900000000 ] - [ -0.0031140800000000, 0.0016580900000000, 0.0042126700000000 ] - [ 0.0019664300000000, 0.0005344000000000, 0.0025360900000000 ] - [ -0.0000094200000000, -0.0016277400000000, 0.0006181400000000 ] - [ 0.0000304600000000, 0.0007696300000000, 0.0009511100000000 ] - [ 0.0033043800000000, -0.0002682500000000, 0.0030082300000000 ] - [ -0.0020299800000000, 0.0007750100000000, 0.0020139700000000 ] - [ -0.0001757100000000, 0.0026082900000000, 0.0019823000000000 ] - [ 0.0000371300000000, 0.0000054600000000, 0.0004096400000000 ] - [ -0.0014460200000000, 0.0014357800000000, 0.0025360900000000 ] - [ 0.0014143800000000, 0.0008057200000000, 0.0006181400000000 ] - [ 0.0001210900000000, -0.0035259200000000, 0.0042126700000000 ] - [ -0.0006817500000000, -0.0003584300000000, 0.0009511100000000 ] - [ 0.0003438100000000, -0.0021455200000000, 0.0020139700000000 ] - [ -0.0021709900000000, -0.0014563100000000, 0.0019823000000000 ] - [ -0.0014198700000000, 0.0029958000000000, 0.0030082300000000 ] - [ -0.0000232900000000, 0.0000294200000000, 0.0004096400000000 ] - [ -0.0014049600000000, 0.0008220300000000, 0.0006181400000000 ] - [ 0.0029929900000000, 0.0018678200000000, 0.0042126700000000 ] - [ -0.0005204100000000, -0.0019701800000000, 0.0025360900000000 ] - [ 0.0006512900000000, -0.0004111900000000, 0.0009511100000000 ] - [ 0.0023467000000000, -0.0011519800000000, 0.0019823000000000 ] - [ -0.0018845000000000, -0.0027275500000000, 0.0030082300000000 ] - [ 0.0016861700000000, 0.0013705100000000, 0.0020139700000000 ] - [ -0.0000138300000000, -0.0000348900000000, 0.0004096400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000001131466, 0.0000000000000000 ] forces: - [ -0.0057178500000000, -0.0024941300000000, -0.0045601600000000 ] - [ 0.0047104500000000, 0.0001614000000000, 0.0043750900000000 ] - [ -0.0005336800000000, -0.0009287400000000, 0.0008121000000000 ] - [ 0.0012399300000000, 0.0046501200000000, -0.0029749000000000 ] - [ -0.0003982400000000, -0.0003900100000000, 0.0005706500000000 ] - [ 0.0003403200000000, 0.0008361700000000, -0.0017951900000000 ] - [ -0.0006602700000000, -0.0002038100000000, -0.0003296300000000 ] - [ 0.0007054800000000, 0.0001329100000000, 0.0000083800000000 ] - [ -0.0035020100000000, 0.0017871800000000, 0.0003379000000000 ] - [ 0.0043848300000000, 0.0002913600000000, 0.0005046300000000 ] - [ 0.0028739000000000, -0.0029675000000000, 0.0004468300000000 ] - [ -0.0014432100000000, 0.0012336200000000, 0.0001486200000000 ] - [ -0.0000960800000000, 0.0000468900000000, -0.0002006200000000 ] - [ 0.0000879200000000, -0.0000953700000000, -0.0002265700000000 ] - [ 0.0001042400000000, -0.0000398400000000, -0.0001495700000000 ] - [ -0.0001677200000000, 0.0000489500000000, -0.0000546100000000 ] - [ 0.0026460700000000, 0.0000040800000000, 0.0027814800000000 ] - [ -0.0015775700000000, -0.0001672900000000, -0.0006898100000000 ] - [ -0.0000882500000000, 0.0008034900000000, -0.0002828100000000 ] - [ -0.0000065100000000, -0.0005003400000000, 0.0003271500000000 ] - [ 0.0007208900000000, -0.0001863300000000, -0.0022929500000000 ] - [ -0.0006072000000000, -0.0001347200000000, 0.0002658200000000 ] - [ 0.0000658800000000, 0.0005332100000000, 0.0000898000000000 ] - [ 0.0000150200000000, -0.0001973800000000, -0.0002421200000000 ] - [ -0.0072384100000000, -0.0028812100000000, 0.0060074000000000 ] - [ 0.0109269800000000, -0.0031579600000000, 0.0049189900000000 ] - [ -0.0006179400000000, -0.0010247700000000, -0.0001897000000000 ] - [ 0.0019723400000000, 0.0047234700000000, 0.0042975800000000 ] - [ -0.0003555800000000, -0.0003896000000000, -0.0008399700000000 ] - [ 0.0005131200000000, 0.0000185600000000, 0.0004558500000000 ] - [ -0.0004196600000000, -0.0000693600000000, -0.0003223300000000 ] - [ 0.0003516300000000, 0.0003099300000000, -0.0006180000000000 ] - [ 0.2346588300000000, -0.0640009100000000, 0.0733551300000000 ] - [ -0.0125956500000000, -0.0059028100000000, 0.0036438000000000 ] - [ -0.0029706200000000, 0.0065543300000000, 0.0016069200000000 ] - [ 0.0012927300000000, -0.0029314600000000, -0.0001730900000000 ] - [ 0.0007282000000000, -0.0001060300000000, -0.0002278400000000 ] - [ -0.0007703900000000, -0.0000850100000000, -0.0003725400000000 ] - [ -0.0000314600000000, 0.0005385900000000, -0.0000040500000000 ] - [ 0.0000565700000000, -0.0002994100000000, -0.0002149600000000 ] - [ -0.0021830400000000, 0.0018543800000000, 0.0012775300000000 ] - [ 0.0027191500000000, -0.0079087900000000, -0.0031312400000000 ] - [ 0.0040749800000000, 0.0001232200000000, 0.0003982400000000 ] - [ -0.0028606800000000, 0.0010203800000000, -0.0007857900000000 ] - [ -0.0015788800000000, 0.0013484800000000, -0.0024764600000000 ] - [ 0.0019289100000000, -0.0011186300000000, 0.0017519300000000 ] - [ 0.0017298200000000, -0.0004167000000000, -0.0018218700000000 ] - [ -0.0029603700000000, 0.0009258200000000, -0.0001162400000000 ] - [ -0.3317213200000000, 0.1006362600000000, -0.1120306400000000 ] - [ 0.0091027300000000, -0.0003311000000000, 0.0004265900000000 ] - [ 0.0030195400000000, -0.0040352000000000, -0.0000270800000000 ] - [ -0.0010472300000000, 0.0014826400000000, -0.0006834700000000 ] - [ -0.0005717500000000, 0.0002312800000000, -0.0001117200000000 ] - [ 0.0005175200000000, 0.0000480100000000, 0.0001027800000000 ] - [ 0.0000140700000000, -0.0001307700000000, -0.0000398000000000 ] - [ -0.0000579500000000, 0.0002373700000000, -0.0001179300000000 ] - [ 0.0442405400000000, 0.0054077600000000, 0.0032195100000000 ] - [ 0.0183081400000000, 0.0007122400000000, -0.0031795000000000 ] - [ 0.0000266600000000, -0.0019265000000000, -0.0002909200000000 ] - [ -0.0010693400000000, 0.0005091000000000, -0.0006082200000000 ] - [ -0.0001819200000000, -0.0000336500000000, 0.0001048800000000 ] - [ 0.0004230000000000, 0.0001492200000000, -0.0001976000000000 ] - [ 0.0000949800000000, -0.0001912300000000, 0.0000009900000000 ] - [ 0.0000353300000000, 0.0000822800000000, -0.0000949100000000 ] - [ 0.0122993600000000, -0.0240878900000000, 0.0022044100000000 ] - [ 0.0026697700000000, 0.0016564700000000, -0.0005905900000000 ] - [ 0.0013763600000000, -0.0104325600000000, -0.0020581900000000 ] - [ 0.0012196700000000, 0.0026082600000000, -0.0000901500000000 ] - [ -0.0002971300000000, -0.0000368100000000, 0.0000488900000000 ] - [ 0.0001945700000000, 0.0000003700000000, -0.0000252900000000 ] - [ -0.0001449300000000, -0.0004820900000000, -0.0001431200000000 ] - [ 0.0000035500000000, 0.0001365800000000, -0.0000560200000000 ] - [ 0.0057070200000000, -0.0058542100000000, 0.0192199000000000 ] - [ 0.0028816600000000, 0.0008827000000000, -0.0016159400000000 ] - [ 0.0005577700000000, -0.0019691500000000, -0.0004936000000000 ] - [ -0.0003351900000000, 0.0007454200000000, 0.0006509900000000 ] - [ -0.0004738600000000, 0.0000362500000000, 0.0005497300000000 ] - [ 0.0005232400000000, 0.0000298700000000, 0.0008905900000000 ] - [ -0.0000004900000000, -0.0002986900000000, 0.0005649000000000 ] - [ -0.0000022900000000, 0.0002490400000000, 0.0006083500000000 ] - [ 0.0003592800000000, -0.0003743200000000, -0.0013514600000000 ] - [ -0.0006573600000000, 0.0015295200000000, 0.0014416800000000 ] - [ -0.0008826000000000, -0.0001685300000000, -0.0002841900000000 ] - [ 0.0006019300000000, -0.0001998100000000, 0.0000157700000000 ] - [ 0.0019044700000000, -0.0010783000000000, 0.0011005100000000 ] - [ -0.0011576500000000, 0.0017308100000000, -0.0033476700000000 ] - [ -0.0014501900000000, 0.0010710000000000, 0.0006266800000000 ] - [ 0.0014184700000000, -0.0007890100000000, -0.0006252600000000 ] - [ 0.0015843200000000, -0.0011949700000000, -0.0020383000000000 ] - [ 0.0022059900000000, 0.0050175700000000, 0.0091030700000000 ] - [ -0.0005895100000000, 0.0001201300000000, 0.0002672300000000 ] - [ 0.0005020400000000, -0.0006792600000000, -0.0000808400000000 ] - [ 0.0008289300000000, -0.0001827300000000, 0.0014700600000000 ] - [ -0.0004372500000000, 0.0011579700000000, -0.0007536100000000 ] - [ -0.0002020000000000, 0.0005935800000000, 0.0006941300000000 ] - [ 0.0004705800000000, -0.0010063000000000, 0.0006166900000000 ] - [ 0.0006402000000000, -0.0008277100000000, -0.0013067700000000 ] - [ 0.0003207700000000, 0.0019295300000000, 0.0005565600000000 ] - [ -0.0039087200000000, -0.0014454400000000, 0.0017533300000000 ] - [ 0.0014084500000000, 0.0001503400000000, 0.0000212200000000 ] - [ -0.0000368300000000, -0.0006880000000000, 0.0011333600000000 ] - [ 0.0001553600000000, 0.0005717500000000, -0.0003657700000000 ] - [ -0.0020099400000000, -0.0002479300000000, 0.0001670300000000 ] - [ 0.0014085000000000, 0.0004643500000000, 0.0007508200000000 ] - [ 0.0015653900000000, -0.0006633000000000, 0.0005192600000000 ] - [ -0.0027930500000000, 0.0016100100000000, -0.0003180800000000 ] - [ -0.0015024900000000, 0.0013239000000000, -0.0018980700000000 ] - [ 0.0020492400000000, -0.0016471200000000, 0.0019399600000000 ] - [ 0.0013353800000000, -0.0005820800000000, 0.0009813600000000 ] - [ -0.0017509100000000, 0.0000907500000000, 0.0001984400000000 ] - [ -0.0005873500000000, 0.0004448600000000, 0.0009392600000000 ] - [ 0.0024275200000000, -0.0014109300000000, -0.0013529900000000 ]- atom: 49 displacement: [ -0.0100000000000000, -0.0000000001131466, 0.0000000000000000 ] forces: - [ 0.0057263400000000, 0.0025034800000000, 0.0046085100000000 ] - [ -0.0046352300000000, -0.0002197700000000, -0.0044914400000000 ] - [ 0.0005313100000000, 0.0009240000000000, -0.0008084200000000 ] - [ -0.0012427000000000, -0.0046421800000000, 0.0029781200000000 ] - [ 0.0003931500000000, 0.0003943500000000, -0.0005730600000000 ] - [ -0.0003309400000000, -0.0008339800000000, 0.0018034500000000 ] - [ 0.0006618300000000, 0.0002012100000000, 0.0003285200000000 ] - [ -0.0007092600000000, -0.0001286500000000, -0.0000038500000000 ] - [ 0.0034813200000000, -0.0018317800000000, -0.0003044200000000 ] - [ -0.0043004900000000, -0.0001013900000000, -0.0004750900000000 ] - [ -0.0029411400000000, 0.0029116100000000, -0.0004203900000000 ] - [ 0.0014246500000000, -0.0012554300000000, -0.0001174300000000 ] - [ 0.0000742300000000, -0.0000757800000000, 0.0002335000000000 ] - [ -0.0001104600000000, 0.0000667400000000, 0.0002604100000000 ] - [ -0.0001265300000000, 0.0000115600000000, 0.0001844400000000 ] - [ 0.0001462400000000, -0.0000778600000000, 0.0000885500000000 ] - [ -0.0026657200000000, 0.0000358800000000, -0.0027869600000000 ] - [ 0.0016011800000000, 0.0001958300000000, 0.0006508200000000 ] - [ 0.0001129100000000, -0.0007778900000000, 0.0002511200000000 ] - [ 0.0000265200000000, 0.0005333600000000, -0.0003618700000000 ] - [ -0.0006996000000000, 0.0002160400000000, 0.0022546000000000 ] - [ 0.0006294700000000, 0.0001630500000000, -0.0002944400000000 ] - [ -0.0000439700000000, -0.0005021900000000, -0.0001212800000000 ] - [ 0.0000046600000000, 0.0002291500000000, 0.0002112900000000 ] - [ 0.0072680300000000, 0.0029059300000000, -0.0060620500000000 ] - [ -0.0103914100000000, 0.0026019600000000, -0.0042669700000000 ] - [ 0.0006172500000000, 0.0010161500000000, 0.0001827400000000 ] - [ -0.0019800600000000, -0.0047144200000000, -0.0043054400000000 ] - [ 0.0003528100000000, 0.0003904300000000, 0.0008454300000000 ] - [ -0.0005129400000000, -0.0000179300000000, -0.0004511700000000 ] - [ 0.0004195500000000, 0.0000704500000000, 0.0003246500000000 ] - [ -0.0003523900000000, -0.0003067400000000, 0.0006198100000000 ] - [ -0.2484586600000000, 0.0696973200000000, -0.0793705900000000 ] - [ 0.0125917400000000, 0.0058817600000000, -0.0032034300000000 ] - [ 0.0029711100000000, -0.0065830000000000, -0.0011986200000000 ] - [ -0.0012992400000000, 0.0029667600000000, 0.0005988100000000 ] - [ -0.0007328300000000, 0.0001142200000000, 0.0006553000000000 ] - [ 0.0007715000000000, 0.0000909500000000, 0.0007943400000000 ] - [ 0.0000324900000000, -0.0005331000000000, 0.0004278200000000 ] - [ -0.0000616700000000, 0.0003066200000000, 0.0006390400000000 ] - [ 0.0021792700000000, -0.0018759000000000, -0.0017051200000000 ] - [ -0.0026931500000000, 0.0079069400000000, 0.0027230100000000 ] - [ -0.0041388200000000, -0.0001638200000000, -0.0008080700000000 ] - [ 0.0028700600000000, -0.0010218300000000, 0.0003595000000000 ] - [ 0.0015786100000000, -0.0013602200000000, 0.0020554300000000 ] - [ -0.0019273400000000, 0.0011103100000000, -0.0021793900000000 ] - [ -0.0017314500000000, 0.0004123000000000, 0.0013927000000000 ] - [ 0.0029705400000000, -0.0009280000000000, -0.0003013100000000 ] - [ 0.3456695000000000, -0.1059378100000000, 0.1176442900000000 ] - [ -0.0092438000000000, 0.0005631800000000, -0.0009701100000000 ] - [ -0.0031609400000000, 0.0042664800000000, -0.0005148600000000 ] - [ 0.0009130800000000, -0.0012639700000000, 0.0001444600000000 ] - [ 0.0004302000000000, -0.0000090400000000, -0.0004349600000000 ] - [ -0.0006569900000000, 0.0001738200000000, -0.0006484400000000 ] - [ -0.0001520800000000, 0.0003521400000000, -0.0005065900000000 ] - [ -0.0000825800000000, -0.0000140200000000, -0.0004284000000000 ] - [ -0.0451284300000000, -0.0055505300000000, -0.0038429300000000 ] - [ -0.0178663700000000, -0.0007076300000000, 0.0026347100000000 ] - [ 0.0002241500000000, 0.0019809200000000, -0.0002483900000000 ] - [ 0.0013129200000000, -0.0004715100000000, 0.0000722600000000 ] - [ 0.0004280100000000, 0.0000768100000000, -0.0006475300000000 ] - [ -0.0001786400000000, -0.0001044200000000, -0.0003451900000000 ] - [ 0.0001550100000000, 0.0002403200000000, -0.0005442900000000 ] - [ 0.0002066900000000, -0.0000417200000000, -0.0004479600000000 ] - [ -0.0124317400000000, 0.0241784000000000, -0.0027924400000000 ] - [ -0.0027611500000000, -0.0018747300000000, 0.0000531200000000 ] - [ -0.0015038400000000, 0.0102103600000000, 0.0015279700000000 ] - [ -0.0013175000000000, -0.0028773000000000, -0.0004512800000000 ] - [ 0.0002068900000000, -0.0002063700000000, -0.0005924300000000 ] - [ -0.0002845600000000, -0.0002474800000000, -0.0005185100000000 ] - [ 0.0000541800000000, 0.0002357700000000, -0.0004008200000000 ] - [ -0.0000924300000000, -0.0003844500000000, -0.0004882600000000 ] - [ -0.0056075600000000, 0.0059180100000000, -0.0185532100000000 ] - [ -0.0028841000000000, -0.0008751800000000, 0.0023908500000000 ] - [ -0.0005590000000000, 0.0019739500000000, 0.0012919300000000 ] - [ 0.0003354900000000, -0.0007505100000000, 0.0001211300000000 ] - [ 0.0004754600000000, -0.0000364700000000, 0.0002391600000000 ] - [ -0.0005251600000000, -0.0000287200000000, -0.0001064400000000 ] - [ -0.0000011600000000, 0.0003011300000000, 0.0002157200000000 ] - [ 0.0000029900000000, -0.0002483300000000, 0.0001854100000000 ] - [ -0.0003590800000000, 0.0003785800000000, 0.0005718500000000 ] - [ 0.0006527100000000, -0.0015266700000000, -0.0022254900000000 ] - [ 0.0008959500000000, 0.0001751800000000, -0.0005237700000000 ] - [ -0.0006045300000000, 0.0001993500000000, -0.0007987400000000 ] - [ -0.0018974700000000, 0.0010801400000000, -0.0018805200000000 ] - [ 0.0011500400000000, -0.0017295400000000, 0.0025454100000000 ] - [ 0.0014577700000000, -0.0010669200000000, -0.0014203600000000 ] - [ -0.0014240000000000, 0.0007873300000000, -0.0001736100000000 ] - [ -0.0014946300000000, 0.0014508700000000, 0.0025970100000000 ] - [ -0.0021307600000000, -0.0047752300000000, -0.0085257900000000 ] - [ 0.0006895600000000, 0.0001298800000000, 0.0002742900000000 ] - [ -0.0004131300000000, 0.0009134800000000, 0.0006219100000000 ] - [ -0.0007360200000000, 0.0004243600000000, -0.0009332600000000 ] - [ 0.0005261500000000, -0.0009221900000000, 0.0012949200000000 ] - [ 0.0002920700000000, -0.0003490700000000, -0.0001519300000000 ] - [ -0.0003811600000000, 0.0012439800000000, -0.0000782400000000 ] - [ -0.0008866400000000, 0.0007837900000000, 0.0018489700000000 ] - [ -0.0005751500000000, -0.0019771000000000, -0.0000122700000000 ] - [ 0.0036832600000000, 0.0014608500000000, -0.0012822300000000 ] - [ -0.0016602800000000, -0.0001991800000000, 0.0005274000000000 ] - [ -0.0002129800000000, 0.0006419700000000, -0.0005946000000000 ] - [ -0.0004034800000000, -0.0006162600000000, 0.0009084400000000 ] - [ 0.0017639500000000, 0.0002086300000000, 0.0003738200000000 ] - [ -0.0016571900000000, -0.0005084600000000, -0.0002152500000000 ] - [ -0.0014302100000000, 0.0004487400000000, 0.0000283600000000 ] - [ 0.0029254900000000, -0.0018460200000000, 0.0008505300000000 ] - [ 0.0016663500000000, -0.0015508900000000, 0.0024564100000000 ] - [ -0.0019134400000000, 0.0014229700000000, -0.0013917500000000 ] - [ -0.0011919700000000, 0.0003621900000000, -0.0004383400000000 ] - [ 0.0018903400000000, -0.0003119300000000, 0.0003466900000000 ] - [ 0.0007338700000000, -0.0006681700000000, -0.0003947900000000 ] - [ -0.0022827100000000, 0.0011877000000000, 0.0018958700000000 ]- atom: 49 displacement: [ -0.0050000001004552, 0.0086602539798465, 0.0000000000000000 ] forces: - [ 0.0034458500000000, 0.0019638500000000, 0.0017279100000000 ] - [ -0.0028400600000000, 0.0036413100000000, -0.0034344700000000 ] - [ -0.0003467100000000, -0.0002221200000000, -0.0006430400000000 ] - [ -0.0002876500000000, -0.0056187000000000, 0.0047498800000000 ] - [ -0.0000577000000000, 0.0005740800000000, -0.0000480000000000 ] - [ 0.0003779400000000, 0.0002696600000000, 0.0016862200000000 ] - [ 0.0001805400000000, -0.0004696000000000, 0.0002211700000000 ] - [ -0.0001953600000000, -0.0004722600000000, -0.0006662700000000 ] - [ 0.0037675600000000, -0.0006005700000000, -0.0002167000000000 ] - [ -0.0010553600000000, 0.0059501000000000, -0.0004715300000000 ] - [ -0.0046916400000000, -0.0024022500000000, -0.0004193100000000 ] - [ 0.0014561300000000, -0.0011055300000000, -0.0000663200000000 ] - [ 0.0000656300000000, -0.0000531300000000, 0.0001863200000000 ] - [ -0.0001003600000000, 0.0000828300000000, 0.0001468100000000 ] - [ -0.0001078800000000, -0.0000004100000000, 0.0002295800000000 ] - [ 0.0001328500000000, -0.0001000500000000, 0.0000380100000000 ] - [ -0.0012772200000000, 0.0023376600000000, -0.0024891400000000 ] - [ 0.0008177900000000, 0.0003883300000000, 0.0004593500000000 ] - [ 0.0005137800000000, -0.0012149500000000, 0.0005132400000000 ] - [ -0.0003162900000000, -0.0002177400000000, -0.0003631200000000 ] - [ -0.0005176300000000, 0.0003448000000000, 0.0018705800000000 ] - [ 0.0004347800000000, 0.0002956400000000, -0.0002211000000000 ] - [ 0.0000613600000000, -0.0005491900000000, -0.0002416600000000 ] - [ -0.0000882800000000, -0.0000742500000000, 0.0002011800000000 ] - [ 0.0028667500000000, 0.0013951700000000, -0.0025820700000000 ] - [ -0.0084044600000000, 0.0108300800000000, -0.0063045100000000 ] - [ -0.0003570000000000, -0.0003173100000000, 0.0001478800000000 ] - [ -0.0011222100000000, -0.0078152000000000, -0.0055354000000000 ] - [ 0.0001966700000000, 0.0004703200000000, 0.0005188500000000 ] - [ -0.0003151600000000, 0.0003192200000000, -0.0005234100000000 ] - [ 0.0001026600000000, -0.0002545400000000, 0.0003034800000000 ] - [ -0.0001120400000000, -0.0004103500000000, 0.0006461100000000 ] - [ -0.1815088100000000, 0.1064096800000000, -0.0631886300000000 ] - [ 0.0074342400000000, 0.0055193000000000, -0.0020639400000000 ] - [ 0.0043638900000000, -0.0111618500000000, -0.0025939700000000 ] - [ -0.0028912300000000, -0.0006347300000000, 0.0007708400000000 ] - [ -0.0004598300000000, 0.0004472100000000, 0.0005634800000000 ] - [ 0.0005306000000000, 0.0002889700000000, 0.0004630800000000 ] - [ 0.0002141800000000, -0.0006276200000000, 0.0005174000000000 ] - [ -0.0002545400000000, -0.0001108500000000, 0.0005529500000000 ] - [ 0.0026182200000000, 0.0000673200000000, -0.0017654700000000 ] - [ -0.0040445300000000, 0.0049007300000000, -0.0004547600000000 ] - [ -0.0057659500000000, -0.0029526500000000, 0.0011165100000000 ] - [ 0.0026162200000000, -0.0016948800000000, 0.0003403700000000 ] - [ 0.0013151100000000, -0.0008920400000000, 0.0018297200000000 ] - [ -0.0015794900000000, 0.0015672400000000, 0.0010698300000000 ] - [ -0.0013997800000000, 0.0003001200000000, -0.0006850700000000 ] - [ 0.0027405800000000, -0.0013991700000000, -0.0003148400000000 ] - [ 0.2629873400000000, -0.1510461100000000, 0.1002157000000000 ] - [ -0.0050217400000000, -0.0002351400000000, -0.0005087300000000 ] - [ -0.0051980100000000, 0.0067658900000000, -0.0008172100000000 ] - [ 0.0016087700000000, 0.0000284600000000, 0.0001201900000000 ] - [ 0.0002838400000000, -0.0001551000000000, -0.0003943100000000 ] - [ -0.0004165700000000, 0.0000462900000000, -0.0005230100000000 ] - [ -0.0003185700000000, 0.0004390100000000, -0.0004498400000000 ] - [ 0.0000329300000000, 0.0001766400000000, -0.0004213800000000 ] - [ -0.0089473500000000, -0.0117245300000000, -0.0013106800000000 ] - [ -0.0120503800000000, -0.0023965700000000, 0.0017223500000000 ] - [ 0.0004328700000000, 0.0033039700000000, -0.0002017200000000 ] - [ 0.0021030500000000, 0.0022204900000000, -0.0005309200000000 ] - [ 0.0002786700000000, -0.0001302400000000, -0.0005336100000000 ] - [ -0.0001696200000000, -0.0002245200000000, -0.0003289600000000 ] - [ 0.0001422500000000, 0.0003009600000000, -0.0004775000000000 ] - [ 0.0003050800000000, 0.0001766700000000, -0.0004352900000000 ] - [ -0.0359989600000000, 0.0313848600000000, -0.0050277700000000 ] - [ -0.0008293700000000, -0.0019428200000000, -0.0002816800000000 ] - [ -0.0058655500000000, 0.0172774600000000, 0.0028068000000000 ] - [ -0.0002631100000000, -0.0003530600000000, -0.0000387700000000 ] - [ 0.0001018400000000, -0.0003873700000000, -0.0005820000000000 ] - [ -0.0001441200000000, -0.0002782700000000, -0.0004934800000000 ] - [ -0.0000546400000000, 0.0002202600000000, -0.0003077400000000 ] - [ -0.0000330300000000, -0.0001508700000000, -0.0003836900000000 ] - [ -0.0090013900000000, -0.0056937400000000, -0.0157633700000000 ] - [ -0.0018850400000000, -0.0010771800000000, 0.0017424500000000 ] - [ -0.0009255500000000, 0.0027169900000000, 0.0020377400000000 ] - [ 0.0007091300000000, 0.0001744000000000, 0.0000135200000000 ] - [ 0.0002752200000000, -0.0003594600000000, 0.0002733600000000 ] - [ -0.0002799700000000, -0.0001416600000000, 0.0001561900000000 ] - [ -0.0001622400000000, 0.0003984300000000, 0.0001470000000000 ] - [ 0.0001676900000000, 0.0000887400000000, 0.0002427300000000 ] - [ -0.0004370900000000, -0.0000415300000000, 0.0004760900000000 ] - [ 0.0007764400000000, -0.0010552300000000, -0.0006172700000000 ] - [ 0.0012753600000000, 0.0006615600000000, -0.0019690600000000 ] - [ -0.0005486000000000, 0.0003660800000000, -0.0008133400000000 ] - [ -0.0017492100000000, 0.0006977400000000, -0.0019386000000000 ] - [ 0.0015468800000000, -0.0008952400000000, -0.0013924700000000 ] - [ 0.0015102500000000, -0.0004128300000000, 0.0005613500000000 ] - [ -0.0013176000000000, 0.0008765100000000, -0.0001893700000000 ] - [ -0.0010486300000000, -0.0000015400000000, 0.0015070700000000 ] - [ -0.0000643000000000, -0.0043226500000000, -0.0032543400000000 ] - [ 0.0009236200000000, 0.0015102400000000, 0.0001067200000000 ] - [ -0.0005212600000000, 0.0015629700000000, 0.0007612400000000 ] - [ -0.0006167300000000, 0.0000548200000000, -0.0007239300000000 ] - [ 0.0005471400000000, -0.0017663600000000, 0.0006297400000000 ] - [ 0.0002279200000000, 0.0003294000000000, 0.0004312700000000 ] - [ -0.0004162100000000, 0.0016221300000000, -0.0001655100000000 ] - [ -0.0017726900000000, 0.0005489800000000, 0.0025619000000000 ] - [ 0.0005223400000000, -0.0008336700000000, 0.0003725300000000 ] - [ 0.0037623100000000, 0.0038924500000000, -0.0064533800000000 ] - [ -0.0010858600000000, 0.0000058600000000, 0.0003314600000000 ] - [ -0.0003975800000000, 0.0004599500000000, -0.0005614300000000 ] - [ 0.0002593600000000, -0.0000963500000000, -0.0000973200000000 ] - [ 0.0012586000000000, -0.0000559400000000, 0.0008665400000000 ] - [ -0.0011870600000000, -0.0002792000000000, 0.0001028300000000 ] - [ -0.0011646000000000, 0.0002954200000000, 0.0001070700000000 ] - [ 0.0029990200000000, -0.0005444900000000, 0.0029658400000000 ] - [ 0.0021056700000000, -0.0007155200000000, 0.0011679800000000 ] - [ -0.0022463500000000, 0.0011015800000000, -0.0014548900000000 ] - [ -0.0009691900000000, 0.0003342700000000, -0.0003936200000000 ] - [ 0.0011545100000000, -0.0002716900000000, -0.0003880000000000 ] - [ 0.0008792100000000, -0.0006654300000000, 0.0002614400000000 ] - [ -0.0022253000000000, 0.0012232000000000, 0.0019570600000000 ]- atom: 49 displacement: [ 0.0050000001004552, -0.0086602539798465, 0.0000000000000000 ] forces: - [ -0.0034698400000000, -0.0019762100000000, -0.0017498900000000 ] - [ 0.0029451900000000, -0.0037326600000000, 0.0032813000000000 ] - [ 0.0003562700000000, 0.0002293400000000, 0.0006486900000000 ] - [ 0.0002680100000000, 0.0056275100000000, -0.0047083400000000 ] - [ 0.0000538700000000, -0.0005719800000000, 0.0000502700000000 ] - [ -0.0003749500000000, -0.0002742200000000, -0.0016842900000000 ] - [ -0.0001776800000000, 0.0004708500000000, -0.0002238300000000 ] - [ 0.0001897700000000, 0.0004762400000000, 0.0006657500000000 ] - [ -0.0037813200000000, 0.0005910200000000, 0.0002518800000000 ] - [ 0.0011237400000000, -0.0059015900000000, 0.0005061200000000 ] - [ 0.0046867500000000, 0.0023395700000000, 0.0004504900000000 ] - [ -0.0014902900000000, 0.0010738800000000, 0.0000980700000000 ] - [ -0.0000876000000000, 0.0000249200000000, -0.0001548700000000 ] - [ 0.0000775700000000, -0.0001119600000000, -0.0001136300000000 ] - [ 0.0000860900000000, -0.0000282200000000, -0.0001963800000000 ] - [ -0.0001556400000000, 0.0000704600000000, -0.0000044100000000 ] - [ 0.0012758100000000, -0.0022904000000000, 0.0024838400000000 ] - [ -0.0007952100000000, -0.0003601000000000, -0.0004922200000000 ] - [ -0.0004905400000000, 0.0012447800000000, -0.0005546300000000 ] - [ 0.0003354000000000, 0.0002478100000000, 0.0003309600000000 ] - [ 0.0005404100000000, -0.0003178900000000, -0.0019173700000000 ] - [ -0.0004152600000000, -0.0002683700000000, 0.0001902000000000 ] - [ -0.0000391200000000, 0.0005812600000000, 0.0002140100000000 ] - [ 0.0001073500000000, 0.0001053200000000, -0.0002335600000000 ] - [ -0.0029000200000000, -0.0014090700000000, 0.0026118600000000 ] - [ 0.0092688700000000, -0.0114128000000000, 0.0072186900000000 ] - [ 0.0003692400000000, 0.0003217100000000, -0.0001533000000000 ] - [ 0.0010870900000000, 0.0077883000000000, 0.0054921300000000 ] - [ -0.0001992200000000, -0.0004711400000000, -0.0005190000000000 ] - [ 0.0003160400000000, -0.0003212400000000, 0.0005298500000000 ] - [ -0.0001019500000000, 0.0002573200000000, -0.0003031900000000 ] - [ 0.0001099800000000, 0.0004160900000000, -0.0006460500000000 ] - [ 0.1723898200000000, -0.1044517300000000, 0.0596117800000000 ] - [ -0.0074519200000000, -0.0055270700000000, 0.0024866800000000 ] - [ -0.0043454900000000, 0.0111979400000000, 0.0030461000000000 ] - [ 0.0028843500000000, 0.0006288400000000, -0.0003488700000000 ] - [ 0.0004565600000000, -0.0004396500000000, -0.0001399000000000 ] - [ -0.0005324500000000, -0.0002839700000000, -0.0000411400000000 ] - [ -0.0002129600000000, 0.0006344200000000, -0.0000971200000000 ] - [ 0.0002497000000000, 0.0001169100000000, -0.0001307300000000 ] - [ -0.0026087600000000, -0.0000508600000000, 0.0013349100000000 ] - [ 0.0040449800000000, -0.0048793500000000, 0.0000515300000000 ] - [ 0.0057656300000000, 0.0029297000000000, -0.0015335900000000 ] - [ -0.0026250400000000, 0.0016825700000000, -0.0007677300000000 ] - [ -0.0013191500000000, 0.0008931200000000, -0.0022525900000000 ] - [ 0.0015854700000000, -0.0015834200000000, -0.0015158700000000 ] - [ 0.0014078600000000, -0.0003085400000000, 0.0002647100000000 ] - [ -0.0027502100000000, 0.0013899200000000, -0.0001030900000000 ] - [ -0.2545235200000000, 0.1496092500000000, -0.0974353800000000 ] - [ 0.0049254700000000, 0.0004514800000000, -0.0000289100000000 ] - [ 0.0050802700000000, -0.0065478000000000, 0.0002719000000000 ] - [ -0.0017509700000000, 0.0001936700000000, -0.0006605200000000 ] - [ -0.0004259000000000, 0.0003771300000000, -0.0001500700000000 ] - [ 0.0002790300000000, 0.0001745700000000, -0.0000206400000000 ] - [ 0.0001820300000000, -0.0002195600000000, -0.0000942900000000 ] - [ -0.0001734700000000, 0.0000456000000000, -0.0001228400000000 ] - [ 0.0093979300000000, 0.0116673800000000, 0.0007530800000000 ] - [ 0.0124052100000000, 0.0024648600000000, -0.0022687100000000 ] - [ -0.0002049300000000, -0.0032774700000000, -0.0003383900000000 ] - [ -0.0018414100000000, -0.0021668300000000, -0.0000087600000000 ] - [ -0.0000355100000000, 0.0001722600000000, -0.0000060400000000 ] - [ 0.0004149500000000, 0.0002702400000000, -0.0002125100000000 ] - [ 0.0001060900000000, -0.0002539800000000, -0.0000636300000000 ] - [ -0.0000638500000000, -0.0001370900000000, -0.0001055500000000 ] - [ 0.0350213600000000, -0.0308135200000000, 0.0044248200000000 ] - [ 0.0007337400000000, 0.0017104900000000, -0.0002550100000000 ] - [ 0.0058533500000000, -0.0177268900000000, -0.0033569800000000 ] - [ 0.0001779500000000, 0.0001285100000000, -0.0004976700000000 ] - [ -0.0001927400000000, 0.0001450200000000, 0.0000415300000000 ] - [ 0.0000544200000000, 0.0000313800000000, -0.0000486900000000 ] - [ -0.0000364100000000, -0.0004657900000000, -0.0002349200000000 ] - [ -0.0000561400000000, -0.0000951700000000, -0.0001588000000000 ] - [ 0.0090589400000000, 0.0055121100000000, 0.0165420000000000 ] - [ 0.0018910200000000, 0.0010825600000000, -0.0009555600000000 ] - [ 0.0009220000000000, -0.0027267200000000, -0.0012697300000000 ] - [ -0.0007079300000000, -0.0001703500000000, 0.0007592600000000 ] - [ -0.0002751700000000, 0.0003597000000000, 0.0005169300000000 ] - [ 0.0002785000000000, 0.0001427700000000, 0.0006253300000000 ] - [ 0.0001606600000000, -0.0003970600000000, 0.0006353500000000 ] - [ -0.0001675000000000, -0.0000880400000000, 0.0005505200000000 ] - [ 0.0004345200000000, 0.0000374500000000, -0.0012556100000000 ] - [ -0.0007760700000000, 0.0010519200000000, -0.0001690700000000 ] - [ -0.0012768400000000, -0.0006602100000000, 0.0011741300000000 ] - [ 0.0005494600000000, -0.0003648100000000, 0.0000328600000000 ] - [ 0.0017560200000000, -0.0007099900000000, 0.0011561900000000 ] - [ -0.0015555100000000, 0.0008853500000000, 0.0006107900000000 ] - [ -0.0015199600000000, 0.0004171500000000, -0.0013635100000000 ] - [ 0.0013227900000000, -0.0008743700000000, -0.0006074700000000 ] - [ 0.0011421100000000, 0.0002299700000000, -0.0009730300000000 ] - [ 0.0001272400000000, 0.0045551800000000, 0.0037641100000000 ] - [ -0.0008359700000000, -0.0012687600000000, 0.0004371700000000 ] - [ 0.0006153800000000, -0.0013234200000000, -0.0002169800000000 ] - [ 0.0007116400000000, 0.0001773800000000, 0.0012648600000000 ] - [ -0.0004605600000000, 0.0020111600000000, -0.0000884900000000 ] - [ -0.0001403600000000, -0.0000861500000000, 0.0001083800000000 ] - [ 0.0005089600000000, -0.0013823500000000, 0.0007007800000000 ] - [ 0.0015132200000000, -0.0006016100000000, -0.0019998700000000 ] - [ -0.0007732300000000, 0.0007823500000000, 0.0001670800000000 ] - [ -0.0040209900000000, -0.0039100600000000, 0.0070053400000000 ] - [ 0.0008458300000000, -0.0000456500000000, 0.0002073900000000 ] - [ 0.0001464700000000, -0.0005123000000000, 0.0010992600000000 ] - [ -0.0005108100000000, 0.0000512900000000, 0.0006446600000000 ] - [ -0.0015084100000000, 0.0000174300000000, -0.0003290200000000 ] - [ 0.0009525600000000, 0.0002434700000000, 0.0004389500000000 ] - [ 0.0012963800000000, -0.0005192800000000, 0.0004401900000000 ] - [ -0.0028512500000000, 0.0003111000000000, -0.0024218400000000 ] - [ -0.0019673900000000, 0.0005030000000000, -0.0006316800000000 ] - [ 0.0023942900000000, -0.0013216200000000, 0.0020089600000000 ] - [ 0.0011128800000000, -0.0005568400000000, 0.0009365600000000 ] - [ -0.0010138200000000, 0.0000472200000000, 0.0009375000000000 ] - [ -0.0007439200000000, 0.0004482400000000, 0.0002833700000000 ] - [ 0.0023807200000000, -0.0014523200000000, -0.0014232900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0029943300000000, -0.0018535000000000, 0.0012534200000000 ] - [ 0.0001894700000000, 0.0005335100000000, 0.0093001800000000 ] - [ 0.0001483800000000, 0.0000201300000000, 0.0013291400000000 ] - [ -0.0001552600000000, 0.0034577800000000, 0.0012318200000000 ] - [ 0.0004572400000000, -0.0002376300000000, -0.0011297200000000 ] - [ -0.0008540700000000, 0.0007113800000000, -0.0035038600000000 ] - [ -0.0005206600000000, 0.0001899500000000, -0.0014126600000000 ] - [ 0.0006379300000000, -0.0004329200000000, -0.0013938600000000 ] - [ -0.0003477500000000, 0.0001708700000000, 0.0009448200000000 ] - [ -0.0000680400000000, -0.0009877200000000, 0.0036159700000000 ] - [ 0.0007812100000000, 0.0005953700000000, 0.0027657400000000 ] - [ -0.0002229700000000, 0.0001315300000000, 0.0009037100000000 ] - [ -0.0000414900000000, 0.0000176200000000, -0.0006939900000000 ] - [ 0.0000179500000000, -0.0000005500000000, -0.0010790200000000 ] - [ -0.0000234800000000, -0.0000590500000000, -0.0010097100000000 ] - [ 0.0000175200000000, -0.0000174600000000, -0.0007406600000000 ] - [ 0.0040121700000000, -0.0014945600000000, -0.0037976600000000 ] - [ -0.0010162900000000, 0.0000616500000000, 0.0001767900000000 ] - [ -0.0003816700000000, 0.0007132300000000, 0.0001838200000000 ] - [ 0.0001878700000000, -0.0002688000000000, 0.0002825400000000 ] - [ 0.0000936900000000, -0.0000104600000000, -0.0032692200000000 ] - [ 0.0001932700000000, 0.0000846800000000, -0.0004497700000000 ] - [ -0.0000036200000000, -0.0002122100000000, -0.0004482200000000 ] - [ -0.0000110200000000, 0.0000872300000000, -0.0003934400000000 ] - [ 0.0003289200000000, -0.0003980100000000, 0.0016179600000000 ] - [ 0.0039509900000000, -0.0038620700000000, 0.0127151600000000 ] - [ -0.0005522400000000, 0.0001545000000000, 0.0017078100000000 ] - [ 0.0011412800000000, -0.0006750300000000, 0.0019106900000000 ] - [ -0.0002214200000000, -0.0002032600000000, -0.0017248700000000 ] - [ 0.0001257500000000, -0.0000479100000000, -0.0024173600000000 ] - [ 0.0000862100000000, 0.0000095500000000, -0.0015523100000000 ] - [ -0.0000972000000000, 0.0003031200000000, -0.0017517600000000 ] - [ 0.0784095400000000, -0.0290314000000000, 0.0950092400000000 ] - [ -0.0015860100000000, -0.0008990300000000, 0.0037223500000000 ] - [ -0.0004103600000000, 0.0014372800000000, 0.0032895400000000 ] - [ 0.0002044700000000, -0.0003036800000000, 0.0025900600000000 ] - [ 0.0001789200000000, -0.0000773100000000, -0.0025309300000000 ] - [ -0.0001812000000000, 0.0000530800000000, -0.0017882300000000 ] - [ -0.0001176200000000, 0.0001129800000000, -0.0016170900000000 ] - [ 0.0001287600000000, -0.0000769700000000, -0.0017122400000000 ] - [ -0.0000160900000000, -0.0002037700000000, -0.0005438800000000 ] - [ -0.0003790100000000, -0.0075929100000000, -0.0041641600000000 ] - [ 0.0067100100000000, 0.0049052400000000, -0.0024762700000000 ] - [ -0.0016186700000000, 0.0005249200000000, -0.0008832700000000 ] - [ -0.0014543100000000, 0.0012512800000000, -0.0019260100000000 ] - [ 0.0011725200000000, 0.0011430200000000, -0.0029541700000000 ] - [ -0.0008486800000000, -0.0019795700000000, -0.0019606000000000 ] - [ 0.0016599000000000, -0.0005793700000000, -0.0003557800000000 ] - [ -0.1144125800000000, 0.0479868200000000, -0.1260101100000000 ] - [ 0.0006457300000000, 0.0002342800000000, -0.0013278600000000 ] - [ 0.0001815600000000, -0.0003876300000000, -0.0013365100000000 ] - [ -0.0004887100000000, 0.0003248100000000, -0.0015639200000000 ] - [ 0.0000888200000000, 0.0000640300000000, 0.0011959000000000 ] - [ 0.0003063800000000, 0.0000375400000000, 0.0007677000000000 ] - [ 0.0001642800000000, 0.0000397300000000, 0.0007328300000000 ] - [ 0.0000832600000000, 0.0000292400000000, 0.0007403300000000 ] - [ -0.0044800000000000, -0.0001254900000000, -0.0136288900000000 ] - [ 0.0032128700000000, 0.0003201600000000, -0.0040410900000000 ] - [ 0.0003582800000000, -0.0003166000000000, -0.0014248100000000 ] - [ 0.0001062400000000, 0.0004002100000000, -0.0016825400000000 ] - [ -0.0001902800000000, -0.0001689500000000, 0.0010148700000000 ] - [ 0.0000888000000000, -0.0001042200000000, 0.0009910900000000 ] - [ 0.0000135800000000, -0.0001606700000000, 0.0006850600000000 ] - [ -0.0001010200000000, -0.0001350500000000, 0.0007731200000000 ] - [ -0.0024487300000000, 0.0024259400000000, -0.0136199700000000 ] - [ 0.0005587400000000, -0.0001656300000000, -0.0016834300000000 ] - [ 0.0008611000000000, -0.0029421900000000, -0.0040357700000000 ] - [ -0.0000889800000000, -0.0001667100000000, -0.0014229100000000 ] - [ -0.0001579500000000, 0.0002479400000000, 0.0010142200000000 ] - [ -0.0000553400000000, 0.0000717900000000, 0.0007724200000000 ] - [ -0.0000600800000000, -0.0000503900000000, 0.0009904700000000 ] - [ -0.0001103600000000, 0.0001526800000000, 0.0006845200000000 ] - [ 0.0300216200000000, -0.0105449800000000, 0.0234425800000000 ] - [ -0.0001924900000000, -0.0000463200000000, -0.0017208200000000 ] - [ 0.0000945300000000, 0.0001577400000000, -0.0017039700000000 ] - [ -0.0000584800000000, 0.0000147700000000, -0.0010263800000000 ] - [ -0.0003503900000000, 0.0001562800000000, 0.0023822200000000 ] - [ 0.0003763700000000, -0.0000328800000000, 0.0017988200000000 ] - [ 0.0001363400000000, -0.0002247200000000, 0.0016101500000000 ] - [ -0.0001487400000000, 0.0001206800000000, 0.0016170300000000 ] - [ 0.0000098200000000, 0.0000218300000000, -0.0001049200000000 ] - [ -0.0001693800000000, 0.0012912300000000, 0.0021320200000000 ] - [ -0.0014694600000000, -0.0009224400000000, 0.0020707300000000 ] - [ 0.0003598500000000, -0.0001266800000000, 0.0002052400000000 ] - [ 0.0016592400000000, -0.0010705200000000, -0.0000729600000000 ] - [ -0.0014654700000000, -0.0017885600000000, 0.0013824800000000 ] - [ 0.0005334100000000, 0.0016774600000000, 0.0001451500000000 ] - [ -0.0005469800000000, 0.0002776700000000, -0.0004657800000000 ] - [ -0.0003408800000000, 0.0002263300000000, 0.0000275800000000 ] - [ 0.0052936500000000, 0.0048999700000000, 0.0084855000000000 ] - [ -0.0006617700000000, -0.0021180100000000, -0.0000843700000000 ] - [ 0.0002361900000000, -0.0000637700000000, 0.0000777600000000 ] - [ 0.0010497000000000, -0.0000322000000000, 0.0013975600000000 ] - [ -0.0004493200000000, -0.0002821100000000, 0.0016845400000000 ] - [ 0.0000102000000000, 0.0011004000000000, 0.0010344800000000 ] - [ -0.0002689600000000, 0.0004941700000000, 0.0007009600000000 ] - [ -0.0002888500000000, 0.0000738900000000, -0.0000882100000000 ] - [ 0.0011185600000000, 0.0019431900000000, 0.0000332400000000 ] - [ -0.0036458800000000, -0.0082250100000000, 0.0084905200000000 ] - [ 0.0003681600000000, 0.0001018400000000, 0.0000782700000000 ] - [ 0.0000341900000000, -0.0006055800000000, 0.0010342500000000 ] - [ -0.0011177300000000, -0.0008349400000000, 0.0013987800000000 ] - [ 0.0002337600000000, 0.0009510500000000, 0.0016849200000000 ] - [ -0.0005525500000000, -0.0001719100000000, 0.0007013600000000 ] - [ 0.0003180900000000, -0.0001623100000000, 0.0001498200000000 ] - [ -0.0005179300000000, 0.0026759500000000, 0.0014469800000000 ] - [ -0.0021150600000000, -0.0003261600000000, -0.0000010200000000 ] - [ 0.0017438000000000, -0.0011530800000000, 0.0008422300000000 ] - [ 0.0007831800000000, -0.0004689600000000, 0.0009890000000000 ] - [ -0.0000028100000000, -0.0009166000000000, 0.0014987900000000 ] - [ 0.0007374100000000, 0.0002606200000000, 0.0011022400000000 ] - [ -0.0015410400000000, 0.0008962700000000, 0.0021685200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0029857600000000, 0.0018536000000000, -0.0012963400000000 ] - [ 0.0000507500000000, -0.0007294900000000, -0.0096798900000000 ] - [ -0.0001496700000000, -0.0000198200000000, -0.0013376600000000 ] - [ 0.0001581900000000, -0.0034463100000000, -0.0012727800000000 ] - [ -0.0004548300000000, 0.0002365700000000, 0.0011347600000000 ] - [ 0.0008473200000000, -0.0007054900000000, 0.0034867800000000 ] - [ 0.0005164000000000, -0.0001872800000000, 0.0014087100000000 ] - [ -0.0006330000000000, 0.0004316000000000, 0.0013980400000000 ] - [ 0.0003015400000000, -0.0001906900000000, -0.0009128100000000 ] - [ 0.0000446500000000, 0.0009289000000000, -0.0035700000000000 ] - [ -0.0008000600000000, -0.0006490000000000, -0.0027246600000000 ] - [ 0.0001978300000000, -0.0001582300000000, -0.0008712600000000 ] - [ 0.0000203400000000, -0.0000468800000000, 0.0007262700000000 ] - [ -0.0000406200000000, -0.0000295500000000, 0.0011099300000000 ] - [ 0.0000023000000000, 0.0000313400000000, 0.0010401600000000 ] - [ -0.0000403800000000, -0.0000114600000000, 0.0007733200000000 ] - [ -0.0039721800000000, 0.0015164500000000, 0.0037920100000000 ] - [ 0.0010293000000000, -0.0000314700000000, -0.0002057000000000 ] - [ 0.0003988600000000, -0.0006770900000000, -0.0002124300000000 ] - [ -0.0001649900000000, 0.0002960700000000, -0.0003104800000000 ] - [ -0.0000723800000000, 0.0000393800000000, 0.0032387100000000 ] - [ -0.0001741500000000, -0.0000570800000000, 0.0004155000000000 ] - [ 0.0000255400000000, 0.0002454300000000, 0.0004137200000000 ] - [ 0.0000316800000000, -0.0000572600000000, 0.0003573600000000 ] - [ -0.0003641900000000, 0.0003765300000000, -0.0015673400000000 ] - [ -0.0033905800000000, 0.0034196700000000, -0.0123580400000000 ] - [ 0.0005481300000000, -0.0001528500000000, -0.0016948700000000 ] - [ -0.0011230700000000, 0.0007115200000000, -0.0018609900000000 ] - [ 0.0002217300000000, 0.0002048700000000, 0.0017218900000000 ] - [ -0.0001259600000000, 0.0000481800000000, 0.0024193600000000 ] - [ -0.0000874600000000, -0.0000081400000000, 0.0015485600000000 ] - [ 0.0000972900000000, -0.0003024800000000, 0.0017468400000000 ] - [ -0.0799833000000000, 0.0295741600000000, -0.0942735000000000 ] - [ 0.0015662100000000, 0.0009130400000000, -0.0033166800000000 ] - [ 0.0003903500000000, -0.0014276900000000, -0.0028922700000000 ] - [ -0.0001938500000000, 0.0003048000000000, -0.0021817600000000 ] - [ -0.0001784100000000, 0.0000827100000000, 0.0029461400000000 ] - [ 0.0001764400000000, -0.0000489200000000, 0.0022058500000000 ] - [ 0.0001174800000000, -0.0001020800000000, 0.0020360300000000 ] - [ -0.0001315600000000, 0.0000816500000000, 0.0021298100000000 ] - [ 0.0000030500000000, 0.0002010800000000, 0.0001377600000000 ] - [ 0.0003834400000000, 0.0075348800000000, 0.0037288000000000 ] - [ -0.0066509900000000, -0.0048870800000000, 0.0020550000000000 ] - [ 0.0016065300000000, -0.0005278000000000, 0.0004669300000000 ] - [ 0.0014628200000000, -0.0012666900000000, 0.0014934600000000 ] - [ -0.0011719000000000, -0.0011618000000000, 0.0025249100000000 ] - [ 0.0008582200000000, 0.0019836300000000, 0.0015279900000000 ] - [ -0.0016747200000000, 0.0005803100000000, -0.0000712000000000 ] - [ 0.1151283800000000, -0.0476352500000000, 0.1255133400000000 ] - [ -0.0007476400000000, -0.0000189500000000, 0.0007922400000000 ] - [ -0.0003031900000000, 0.0005873100000000, 0.0007990700000000 ] - [ 0.0003417800000000, -0.0000986400000000, 0.0010191400000000 ] - [ -0.0002315300000000, 0.0001580700000000, -0.0017384700000000 ] - [ -0.0004424900000000, 0.0001828900000000, -0.0013108300000000 ] - [ -0.0002998700000000, 0.0001795600000000, -0.0012762000000000 ] - [ -0.0002238600000000, 0.0001934600000000, -0.0012842400000000 ] - [ 0.0049750300000000, 0.0001851100000000, 0.0131172900000000 ] - [ -0.0029525500000000, -0.0002641000000000, 0.0034880500000000 ] - [ -0.0001018400000000, 0.0003636500000000, 0.0008845700000000 ] - [ 0.0001307100000000, -0.0003604400000000, 0.0011438700000000 ] - [ 0.0004314000000000, 0.0002099300000000, -0.0015533000000000 ] - [ 0.0001596000000000, 0.0001499200000000, -0.0015311600000000 ] - [ 0.0002362000000000, 0.0002072400000000, -0.0012259100000000 ] - [ 0.0003417300000000, 0.0001760200000000, -0.0013136900000000 ] - [ 0.0025488800000000, -0.0028430400000000, 0.0131257500000000 ] - [ -0.0006444700000000, -0.0000722200000000, 0.0011432100000000 ] - [ -0.0009635400000000, 0.0027220600000000, 0.0034934400000000 ] - [ 0.0000040500000000, -0.0000609300000000, 0.0008859600000000 ] - [ 0.0000660900000000, -0.0004873800000000, -0.0015537600000000 ] - [ -0.0000324300000000, -0.0003189000000000, -0.0013140000000000 ] - [ -0.0000297900000000, -0.0001993400000000, -0.0015318300000000 ] - [ 0.0000207400000000, -0.0003983500000000, -0.0012264300000000 ] - [ -0.0306130200000000, 0.0107582200000000, -0.0231951300000000 ] - [ 0.0001996000000000, 0.0000488600000000, 0.0025188100000000 ] - [ -0.0000921700000000, -0.0001635600000000, 0.0025066700000000 ] - [ 0.0000555600000000, -0.0000128300000000, 0.0018083700000000 ] - [ 0.0003465700000000, -0.0001540100000000, -0.0015830800000000 ] - [ -0.0003729200000000, 0.0000339900000000, -0.0010142100000000 ] - [ -0.0001356100000000, 0.0002224900000000, -0.0008274800000000 ] - [ 0.0001474200000000, -0.0001187300000000, -0.0008212700000000 ] - [ -0.0000081300000000, -0.0000222000000000, -0.0006904200000000 ] - [ 0.0001657000000000, -0.0012814800000000, -0.0029059800000000 ] - [ 0.0014546500000000, 0.0009164500000000, -0.0028545500000000 ] - [ -0.0003572300000000, 0.0001256300000000, -0.0009956000000000 ] - [ -0.0016625200000000, 0.0010749500000000, -0.0006906400000000 ] - [ 0.0014664500000000, 0.0017995500000000, -0.0021876900000000 ] - [ -0.0005388100000000, -0.0016783200000000, -0.0009348900000000 ] - [ 0.0005535100000000, -0.0002823600000000, -0.0003255400000000 ] - [ 0.0004339700000000, 0.0000131500000000, 0.0004951900000000 ] - [ -0.0051300400000000, -0.0046246600000000, -0.0078575400000000 ] - [ 0.0007453900000000, 0.0023357000000000, 0.0006158400000000 ] - [ -0.0001452100000000, 0.0002971200000000, 0.0004544800000000 ] - [ -0.0009648500000000, 0.0002720400000000, -0.0008560900000000 ] - [ 0.0005402600000000, 0.0005236400000000, -0.0011445600000000 ] - [ 0.0000786900000000, -0.0008582700000000, -0.0004892600000000 ] - [ 0.0003620100000000, -0.0002607400000000, -0.0001555300000000 ] - [ 0.0000436300000000, -0.0001231900000000, 0.0006117200000000 ] - [ -0.0013596900000000, -0.0019754700000000, 0.0005011700000000 ] - [ 0.0033734100000000, 0.0080788600000000, -0.0078527000000000 ] - [ -0.0006081000000000, -0.0001430300000000, 0.0004551200000000 ] - [ -0.0002868800000000, 0.0005596200000000, -0.0004893900000000 ] - [ 0.0008730200000000, 0.0007942900000000, -0.0008549500000000 ] - [ -0.0004828800000000, -0.0009972600000000, -0.0011442300000000 ] - [ 0.0003159400000000, 0.0001322800000000, -0.0001550100000000 ] - [ -0.0001748200000000, -0.0000603100000000, 0.0003898800000000 ] - [ 0.0006487600000000, -0.0028703800000000, -0.0009024000000000 ] - [ 0.0022363600000000, 0.0001110600000000, 0.0005297800000000 ] - [ -0.0015907600000000, 0.0009236400000000, -0.0002984900000000 ] - [ -0.0006386500000000, 0.0002478800000000, -0.0004407400000000 ] - [ 0.0001422000000000, 0.0006998300000000, -0.0009499500000000 ] - [ -0.0006002100000000, -0.0004833400000000, -0.0005527500000000 ] - [ 0.0017041100000000, -0.0011305200000000, -0.0016370100000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000001131466, 0.0000000000000000 ] forces: - [ -0.0042392900000000, -0.0040919500000000, -0.0025454700000000 ] - [ -0.0038167600000000, 0.0045154100000000, 0.0028365700000000 ] - [ -0.0017880600000000, -0.0000820300000000, -0.0000046700000000 ] - [ 0.0034273500000000, 0.0000123300000000, -0.0003277200000000 ] - [ -0.0000893800000000, -0.0001211300000000, 0.0003163300000000 ] - [ -0.0000311300000000, 0.0002044400000000, -0.0003417500000000 ] - [ -0.0002174800000000, -0.0000218200000000, 0.0000022500000000 ] - [ 0.0002217800000000, -0.0000045300000000, 0.0000407400000000 ] - [ -0.0010858100000000, 0.0012991500000000, 0.0013053000000000 ] - [ -0.0010035300000000, -0.0018523400000000, -0.0011699200000000 ] - [ 0.0016883300000000, -0.0002230500000000, -0.0000998900000000 ] - [ -0.0006795400000000, 0.0000693800000000, 0.0000132000000000 ] - [ -0.0000133300000000, 0.0000805400000000, -0.0003466300000000 ] - [ -0.0000172100000000, -0.0000741800000000, 0.0003563600000000 ] - [ 0.0001186400000000, 0.0000009300000000, 0.0000463300000000 ] - [ -0.0001200100000000, -0.0000270500000000, 0.0000189000000000 ] - [ 0.0013207000000000, 0.0000313200000000, -0.0000070400000000 ] - [ -0.0004385500000000, 0.0000096000000000, -0.0000461400000000 ] - [ -0.0000190300000000, 0.0002422600000000, -0.0001376600000000 ] - [ -0.0000277200000000, -0.0002375500000000, 0.0001347500000000 ] - [ 0.0023878400000000, 0.0000053800000000, -0.0000091500000000 ] - [ -0.0010418400000000, 0.0000000300000000, 0.0000116800000000 ] - [ -0.0000184400000000, 0.0006164400000000, 0.0000430600000000 ] - [ 0.0000015100000000, -0.0005768300000000, -0.0000997100000000 ] - [ -0.0032841000000000, -0.0009450300000000, 0.0023251500000000 ] - [ -0.0030928700000000, 0.0027214700000000, -0.0027812500000000 ] - [ -0.0001271900000000, -0.0001418600000000, -0.0000023900000000 ] - [ -0.0000031000000000, 0.0007803000000000, 0.0004782700000000 ] - [ -0.0001365900000000, -0.0007773100000000, -0.0010470800000000 ] - [ -0.0000995300000000, 0.0005868800000000, 0.0010361100000000 ] - [ -0.0009930700000000, 0.0001217200000000, 0.0000038100000000 ] - [ 0.0010634300000000, -0.0001271000000000, 0.0000255900000000 ] - [ 0.0613439500000000, 0.0007638800000000, -0.0006440100000000 ] - [ -0.0042678900000000, -0.0004192100000000, 0.0002884400000000 ] - [ -0.0003173000000000, 0.0024650600000000, 0.0005006900000000 ] - [ 0.0002089000000000, -0.0024008100000000, -0.0001924600000000 ] - [ 0.0008405500000000, 0.0000188100000000, 0.0002164900000000 ] - [ -0.0008292200000000, 0.0000159700000000, 0.0001654700000000 ] - [ -0.0000009900000000, 0.0004823300000000, 0.0001802100000000 ] - [ -0.0000139200000000, -0.0004672900000000, 0.0002987800000000 ] - [ -0.0002499300000000, 0.0011287800000000, 0.0002144600000000 ] - [ 0.0003740900000000, -0.0017633800000000, -0.0009060100000000 ] - [ 0.0025687100000000, 0.0002030500000000, 0.0000768900000000 ] - [ -0.0009445900000000, -0.0000062200000000, -0.0002081400000000 ] - [ -0.0008783200000000, 0.0025935600000000, -0.0060876200000000 ] - [ -0.0006119500000000, -0.0019711900000000, 0.0061365900000000 ] - [ 0.0032052100000000, 0.0005447500000000, -0.0006676100000000 ] - [ -0.0022261900000000, -0.0002948400000000, -0.0002022700000000 ] - [ 0.0056013500000000, -0.0070907600000000, 0.0301844900000000 ] - [ 0.0028197300000000, -0.0004050600000000, -0.0004590200000000 ] - [ 0.0004981000000000, -0.0006423800000000, -0.0001728900000000 ] - [ -0.0004064200000000, 0.0007354500000000, -0.0003246400000000 ] - [ -0.0005463800000000, 0.0001548900000000, -0.0006234500000000 ] - [ 0.0004542900000000, 0.0000911100000000, 0.0000996500000000 ] - [ -0.0000685800000000, -0.0000757700000000, -0.0001386700000000 ] - [ -0.0000733300000000, 0.0003036200000000, -0.0004227300000000 ] - [ -0.0001743900000000, 0.0093235400000000, -0.0245853900000000 ] - [ 0.0029428900000000, 0.0006921300000000, -0.0001709300000000 ] - [ -0.0000780900000000, -0.0007992200000000, -0.0002261100000000 ] - [ 0.0001250200000000, 0.0007964100000000, -0.0002077100000000 ] - [ -0.0003260500000000, -0.0000295500000000, 0.0000353700000000 ] - [ 0.0005486400000000, 0.0000773800000000, -0.0005348100000000 ] - [ 0.0001186700000000, -0.0002215100000000, -0.0000955600000000 ] - [ 0.0001372000000000, 0.0002841100000000, -0.0004894900000000 ] - [ -0.0116548300000000, -0.0042571000000000, -0.0062892400000000 ] - [ 0.0009378800000000, -0.0001023500000000, -0.0002482200000000 ] - [ 0.0002773300000000, -0.0024771800000000, -0.0001247100000000 ] - [ 0.0004235900000000, 0.0017964900000000, -0.0004488300000000 ] - [ -0.0004249300000000, -0.0001026100000000, -0.0002335200000000 ] - [ 0.0003301300000000, -0.0001559000000000, -0.0003035900000000 ] - [ -0.0000203300000000, -0.0004421200000000, -0.0004318100000000 ] - [ -0.0000401900000000, 0.0001777400000000, -0.0001483200000000 ] - [ -0.0614993800000000, 0.0001451900000000, 0.0011557300000000 ] - [ 0.0021143000000000, 0.0000538600000000, 0.0003474300000000 ] - [ -0.0000094200000000, -0.0012798700000000, 0.0002123900000000 ] - [ -0.0000993300000000, 0.0012229500000000, 0.0006376200000000 ] - [ -0.0002549700000000, 0.0000007900000000, 0.0003931200000000 ] - [ 0.0002519600000000, -0.0000096900000000, 0.0004426600000000 ] - [ -0.0000064200000000, -0.0001390400000000, 0.0004212700000000 ] - [ 0.0000110000000000, 0.0001493800000000, 0.0003064500000000 ] - [ 0.0000318500000000, -0.0002444800000000, -0.0006980000000000 ] - [ -0.0001171200000000, 0.0003289100000000, -0.0000883700000000 ] - [ -0.0005391300000000, -0.0000827300000000, -0.0004059300000000 ] - [ 0.0002049900000000, -0.0000002900000000, -0.0003945600000000 ] - [ 0.0051799500000000, -0.0043716800000000, 0.0028605400000000 ] - [ 0.0054473300000000, 0.0043121000000000, -0.0038377100000000 ] - [ -0.0022071800000000, 0.0001260300000000, -0.0002278500000000 ] - [ 0.0020624300000000, -0.0000076900000000, -0.0004011900000000 ] - [ 0.0005216300000000, -0.0007565600000000, -0.0007651100000000 ] - [ 0.0006594800000000, 0.0011602100000000, 0.0017942800000000 ] - [ -0.0003528900000000, 0.0000575600000000, 0.0002458400000000 ] - [ 0.0002157600000000, 0.0000660400000000, 0.0001981300000000 ] - [ 0.0009688600000000, -0.0004075100000000, 0.0025497700000000 ] - [ 0.0006419200000000, 0.0002337400000000, -0.0014548700000000 ] - [ -0.0002054300000000, -0.0000409000000000, 0.0003712400000000 ] - [ 0.0001716500000000, 0.0001554300000000, 0.0003025400000000 ] - [ -0.0001837800000000, -0.0003293700000000, 0.0001961600000000 ] - [ 0.0000564800000000, 0.0004535400000000, 0.0002852300000000 ] - [ -0.0014241000000000, -0.0011754700000000, 0.0014660400000000 ] - [ 0.0004680200000000, 0.0001844000000000, -0.0000184000000000 ] - [ -0.0012392000000000, -0.0012830200000000, 0.0014531300000000 ] - [ 0.0013648700000000, 0.0012999400000000, -0.0014940100000000 ] - [ -0.0016696500000000, -0.0015254300000000, -0.0005514100000000 ] - [ 0.0012951500000000, 0.0007683300000000, 0.0007846200000000 ] - [ 0.0004315000000000, -0.0004067000000000, 0.0002815100000000 ] - [ -0.0005923900000000, 0.0004061100000000, 0.0000974500000000 ] - [ -0.0008195400000000, 0.0008526300000000, -0.0011926900000000 ] - [ 0.0006740500000000, -0.0003968300000000, 0.0006304100000000 ] - [ 0.0019691600000000, -0.0010352100000000, 0.0019278500000000 ] - [ -0.0010856800000000, 0.0010177600000000, -0.0011953200000000 ] - [ -0.0013797900000000, 0.0007963900000000, 0.0008076700000000 ] - [ 0.0014946500000000, -0.0008172700000000, -0.0002813900000000 ]- atom: 73 displacement: [ -0.0100000000000000, -0.0000000001131466, 0.0000000000000000 ] forces: - [ 0.0041079300000000, 0.0040295600000000, 0.0025301100000000 ] - [ 0.0039561900000000, -0.0045843000000000, -0.0028485400000000 ] - [ 0.0017876900000000, 0.0000743600000000, -0.0000046700000000 ] - [ -0.0034277300000000, 0.0000206900000000, 0.0002823800000000 ] - [ 0.0000869800000000, 0.0001208000000000, -0.0003065300000000 ] - [ 0.0000328700000000, -0.0002046100000000, 0.0003485700000000 ] - [ 0.0002174800000000, 0.0000233000000000, 0.0000022400000000 ] - [ -0.0002217900000000, 0.0000085400000000, -0.0000270800000000 ] - [ 0.0010476300000000, -0.0013300100000000, -0.0012881000000000 ] - [ 0.0009926600000000, 0.0018241300000000, 0.0011912600000000 ] - [ -0.0017076200000000, 0.0001815900000000, 0.0001319400000000 ] - [ 0.0006572500000000, -0.0000943900000000, 0.0000130600000000 ] - [ -0.0000081800000000, -0.0001100600000000, 0.0003844900000000 ] - [ -0.0000049100000000, 0.0000446500000000, -0.0003186700000000 ] - [ -0.0001406500000000, -0.0000289400000000, -0.0000101500000000 ] - [ 0.0000980800000000, -0.0000015900000000, 0.0000188300000000 ] - [ -0.0012965000000000, -0.0000081100000000, -0.0000070200000000 ] - [ 0.0004595800000000, 0.0000196300000000, 0.0000124200000000 ] - [ 0.0000390900000000, -0.0002106100000000, 0.0001053600000000 ] - [ 0.0000495300000000, 0.0002685100000000, -0.0001668100000000 ] - [ -0.0023697900000000, 0.0000253900000000, -0.0000089600000000 ] - [ 0.0010636800000000, 0.0000280700000000, -0.0000403500000000 ] - [ 0.0000408300000000, -0.0005858900000000, -0.0000733500000000 ] - [ 0.0000185300000000, 0.0006081600000000, 0.0000689800000000 ] - [ 0.0032518200000000, 0.0009307800000000, -0.0023153100000000 ] - [ 0.0031117000000000, -0.0027394800000000, 0.0027900900000000 ] - [ 0.0001270000000000, 0.0001415500000000, -0.0000025300000000 ] - [ 0.0000132900000000, -0.0007250800000000, -0.0004526000000000 ] - [ 0.0001348000000000, 0.0007806800000000, 0.0010593100000000 ] - [ 0.0001008500000000, -0.0005848700000000, -0.0010254800000000 ] - [ 0.0009925100000000, -0.0001232500000000, 0.0000036800000000 ] - [ -0.0010648200000000, 0.0001277300000000, -0.0000194700000000 ] - [ -0.0613570400000000, -0.0008081400000000, -0.0006447100000000 ] - [ 0.0042676600000000, 0.0004264900000000, 0.0001070800000000 ] - [ 0.0003030500000000, -0.0024495600000000, -0.0001026300000000 ] - [ -0.0002015200000000, 0.0024196900000000, 0.0005905300000000 ] - [ -0.0008438800000000, -0.0000121400000000, 0.0002158900000000 ] - [ 0.0008285900000000, -0.0000106300000000, 0.0002645100000000 ] - [ 0.0000013000000000, -0.0004750400000000, 0.0002486500000000 ] - [ 0.0000106000000000, 0.0004743400000000, 0.0001299800000000 ] - [ 0.0002305900000000, -0.0011356600000000, -0.0006203000000000 ] - [ -0.0003560900000000, 0.0017553300000000, 0.0004965100000000 ] - [ -0.0025642800000000, -0.0002178400000000, -0.0004893400000000 ] - [ 0.0009459600000000, 0.0000026400000000, -0.0002076400000000 ] - [ 0.0008757400000000, -0.0026104100000000, 0.0056907500000000 ] - [ 0.0006254200000000, 0.0019581600000000, -0.0065350300000000 ] - [ -0.0032091100000000, -0.0005405300000000, 0.0002280200000000 ] - [ 0.0022297500000000, 0.0003002300000000, -0.0002015600000000 ] - [ -0.0057222300000000, 0.0072340300000000, -0.0304494400000000 ] - [ -0.0029468400000000, 0.0006270600000000, -0.0000691100000000 ] - [ -0.0006203300000000, 0.0008470900000000, -0.0003617900000000 ] - [ 0.0002633300000000, -0.0005128800000000, -0.0002123000000000 ] - [ 0.0004016900000000, 0.0000684300000000, 0.0000714300000000 ] - [ -0.0005953400000000, 0.0001314700000000, -0.0006516200000000 ] - [ -0.0000705800000000, 0.0002974700000000, -0.0004124800000000 ] - [ -0.0000695700000000, -0.0000793600000000, -0.0001283700000000 ] - [ 0.0004976100000000, -0.0093739900000000, 0.0241754000000000 ] - [ -0.0026941900000000, -0.0006404200000000, -0.0003576000000000 ] - [ 0.0003324700000000, 0.0008472700000000, -0.0003089700000000 ] - [ 0.0001084900000000, -0.0007635200000000, -0.0003228800000000 ] - [ 0.0005734300000000, 0.0000734700000000, -0.0005838100000000 ] - [ -0.0003003300000000, -0.0000310900000000, -0.0000132800000000 ] - [ 0.0001337000000000, 0.0002709900000000, -0.0004524200000000 ] - [ 0.0001068200000000, -0.0002420300000000, -0.0000587500000000 ] - [ 0.0116158700000000, 0.0039388800000000, 0.0055753000000000 ] - [ -0.0010294400000000, -0.0001312000000000, -0.0002834600000000 ] - [ -0.0003696900000000, 0.0022343600000000, -0.0004050500000000 ] - [ -0.0005109800000000, -0.0020414500000000, -0.0000786000000000 ] - [ 0.0003341300000000, -0.0001412200000000, -0.0003154000000000 ] - [ -0.0004193000000000, -0.0000938000000000, -0.0002458700000000 ] - [ -0.0000701200000000, 0.0001927300000000, -0.0001164800000000 ] - [ -0.0000489400000000, -0.0004275900000000, -0.0004012700000000 ] - [ 0.0613493200000000, 0.0001443900000000, 0.0011609800000000 ] - [ -0.0021151400000000, -0.0000491500000000, 0.0004607400000000 ] - [ 0.0000105000000000, 0.0012754700000000, 0.0005964500000000 ] - [ 0.0000976500000000, -0.0012286000000000, 0.0001547700000000 ] - [ 0.0002544800000000, 0.0000007400000000, 0.0003969300000000 ] - [ -0.0002520400000000, 0.0000109500000000, 0.0003382800000000 ] - [ 0.0000062400000000, 0.0001390300000000, 0.0003592300000000 ] - [ -0.0000113400000000, -0.0001487900000000, 0.0004863500000000 ] - [ -0.0000284000000000, 0.0002449800000000, -0.0001009900000000 ] - [ 0.0001125100000000, -0.0003283400000000, -0.0007074300000000 ] - [ 0.0005382600000000, 0.0000847400000000, -0.0003979600000000 ] - [ -0.0002055700000000, -0.0000004800000000, -0.0003997900000000 ] - [ -0.0052432800000000, 0.0044324100000000, -0.0036653300000000 ] - [ -0.0053850600000000, -0.0042557200000000, 0.0030075700000000 ] - [ 0.0022092300000000, -0.0001103400000000, -0.0005595700000000 ] - [ -0.0020640200000000, -0.0000079300000000, -0.0004051500000000 ] - [ -0.0004215000000000, 0.0009999200000000, 0.0012973000000000 ] - [ -0.0005744500000000, -0.0009210900000000, -0.0012582600000000 ] - [ 0.0004438600000000, 0.0001814400000000, 0.0002949300000000 ] - [ -0.0001259300000000, 0.0001680400000000, 0.0003403100000000 ] - [ -0.0008834000000000, 0.0006524900000000, -0.0020221300000000 ] - [ -0.0005520500000000, 0.0000059300000000, 0.0019898200000000 ] - [ 0.0002961900000000, 0.0002867000000000, 0.0001758400000000 ] - [ -0.0000806900000000, 0.0000759600000000, 0.0002392500000000 ] - [ -0.0000538400000000, 0.0002772400000000, 0.0003287700000000 ] - [ -0.0003119500000000, -0.0005022100000000, 0.0002578100000000 ] - [ 0.0011755500000000, 0.0011346300000000, -0.0009271900000000 ] - [ -0.0007149200000000, -0.0002293000000000, 0.0005605900000000 ] - [ 0.0009932200000000, 0.0012435600000000, -0.0009154700000000 ] - [ -0.0016082500000000, -0.0013381900000000, 0.0020268900000000 ] - [ 0.0014212700000000, 0.0014797300000000, 0.0010919900000000 ] - [ -0.0015434300000000, -0.0008128800000000, -0.0002486600000000 ] - [ -0.0002851000000000, 0.0001839100000000, 0.0002654400000000 ] - [ 0.0007182700000000, -0.0006307500000000, 0.0004340600000000 ] - [ 0.0009598700000000, -0.0010684200000000, 0.0017331500000000 ] - [ -0.0005315100000000, 0.0001735600000000, -0.0000848300000000 ] - [ -0.0018323100000000, 0.0008166100000000, -0.0013926500000000 ] - [ 0.0012234100000000, -0.0012334200000000, 0.0017391400000000 ] - [ 0.0015290700000000, -0.0010248300000000, -0.0002628000000000 ] - [ -0.0013470700000000, 0.0005894200000000, 0.0008206500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0026690100000000, -0.0019163700000000, 0.0086199200000000 ] - [ 0.0029941300000000, -0.0013532500000000, 0.0086199200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027031100000000 ] - [ -0.0003251200000000, 0.0032696100000000, 0.0086199200000000 ] - [ 0.0002708200000000, 0.0001380100000000, -0.0025420000000000 ] - [ -0.0002549300000000, 0.0001655300000000, -0.0025420000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018908700000000 ] - [ -0.0000158900000000, -0.0003035400000000, -0.0025420000000000 ] - [ 0.0028634800000000, -0.0012474900000000, 0.0015709800000000 ] - [ -0.0025120900000000, -0.0018561000000000, 0.0015709800000000 ] - [ -0.0003513800000000, 0.0031035900000000, 0.0015709800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008780900000000 ] - [ -0.0001804500000000, 0.0001558200000000, -0.0012294400000000 ] - [ 0.0002251700000000, 0.0000783700000000, -0.0012294400000000 ] - [ -0.0000447100000000, -0.0002341900000000, -0.0012294400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006600100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036708600000000 ] - [ -0.0000343900000000, 0.0000405800000000, -0.0002213200000000 ] - [ -0.0000179400000000, -0.0000500700000000, -0.0002213200000000 ] - [ 0.0000523400000000, 0.0000095000000000, -0.0002213200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037614700000000 ] - [ -0.0000832400000000, -0.0001926100000000, -0.0001225900000000 ] - [ 0.0002084200000000, 0.0000242200000000, -0.0001225900000000 ] - [ -0.0001251800000000, 0.0001683900000000, -0.0001225900000000 ] - [ 0.0066532800000000, 0.0026090900000000, -0.0029810000000000 ] - [ -0.0055861800000000, 0.0044573700000000, -0.0029810000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009476300000000 ] - [ -0.0010671000000000, -0.0070664600000000, -0.0029810000000000 ] - [ -0.0011286500000000, -0.0009415000000000, -0.0023914200000000 ] - [ 0.0013796900000000, -0.0005066900000000, -0.0023914200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017658600000000 ] - [ -0.0002510400000000, 0.0014481900000000, -0.0023914200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3600990300000000 ] - [ 0.0001202600000000, -0.0014299100000000, 0.0046934300000000 ] - [ 0.0011782100000000, 0.0008191000000000, 0.0046934300000000 ] - [ -0.0012984700000000, 0.0006108100000000, 0.0046934300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036988000000000 ] - [ -0.0001399300000000, 0.0000772700000000, -0.0021473700000000 ] - [ 0.0000030500000000, -0.0001598200000000, -0.0021473700000000 ] - [ 0.0001368800000000, 0.0000825500000000, -0.0021473700000000 ] - [ 0.0022547500000000, -0.0010873900000000, -0.0031681600000000 ] - [ -0.0020690800000000, -0.0014089800000000, -0.0031681600000000 ] - [ -0.0001856700000000, 0.0024963600000000, -0.0031681600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017032600000000 ] - [ -0.0046463200000000, 0.0042229900000000, -0.0003232100000000 ] - [ 0.0059803700000000, 0.0019123400000000, -0.0003232100000000 ] - [ -0.0013340500000000, -0.0061353200000000, -0.0003232100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000767700000000 ] - [ 0.0189770600000000, -0.0077072800000000, 0.0232215700000000 ] - [ -0.0020831800000000, 0.0005041500000000, -0.0023948600000000 ] - [ -0.0009725500000000, 0.0015000300000000, -0.0023804300000000 ] - [ 0.0001908700000000, -0.0001764300000000, -0.0016903000000000 ] - [ 0.0000802100000000, 0.0000509600000000, 0.0017111600000000 ] - [ 0.0004245600000000, 0.0001183100000000, 0.0011361700000000 ] - [ 0.0000989700000000, -0.0000783600000000, 0.0009483500000000 ] - [ 0.0001307900000000, 0.0000482200000000, 0.0009489100000000 ] - [ -0.0161632400000000, -0.0125809800000000, 0.0232215700000000 ] - [ 0.0017853400000000, 0.0000922400000000, -0.0023804300000000 ] - [ -0.0002482300000000, -0.0000770800000000, -0.0016903000000000 ] - [ 0.0014781900000000, 0.0015520100000000, -0.0023948600000000 ] - [ 0.0000040300000000, -0.0000949400000000, 0.0017111600000000 ] - [ -0.0001173500000000, -0.0000465300000000, 0.0009483500000000 ] - [ -0.0000236300000000, -0.0001373800000000, 0.0009489100000000 ] - [ -0.0001098200000000, -0.0004268400000000, 0.0011361700000000 ] - [ -0.0028138300000000, 0.0202882600000000, 0.0232215700000000 ] - [ 0.0000573600000000, 0.0002535100000000, -0.0016903000000000 ] - [ 0.0006049900000000, -0.0020561600000000, -0.0023948600000000 ] - [ -0.0008127800000000, -0.0015922700000000, -0.0023804300000000 ] - [ -0.0000842400000000, 0.0000439900000000, 0.0017111600000000 ] - [ -0.0001071600000000, 0.0000891600000000, 0.0009489100000000 ] - [ -0.0003147400000000, 0.0003085200000000, 0.0011361700000000 ] - [ 0.0000183800000000, 0.0001248900000000, 0.0009483500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4485956000000000 ] - [ -0.0000540200000000, 0.0002499600000000, -0.0024280500000000 ] - [ -0.0001894600000000, -0.0001717700000000, -0.0024280500000000 ] - [ 0.0002434900000000, -0.0000782000000000, -0.0024280500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029228700000000 ] - [ 0.0000546500000000, -0.0000704600000000, 0.0020129800000000 ] - [ 0.0000336900000000, 0.0000825600000000, 0.0020129800000000 ] - [ -0.0000883400000000, -0.0000121000000000, 0.0020129800000000 ] - [ -0.0003009400000000, 0.0001806400000000, 0.0017289300000000 ] - [ 0.0003069100000000, 0.0001703000000000, 0.0017289300000000 ] - [ -0.0000059700000000, -0.0003509500000000, 0.0017289300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007520400000000 ] - [ 0.0032773200000000, -0.0020835200000000, -0.0029055100000000 ] - [ -0.0034430400000000, -0.0017964900000000, -0.0029055100000000 ] - [ 0.0001657200000000, 0.0038800100000000, -0.0029055100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008994200000000 ] - [ -0.0015606200000000, 0.0013082400000000, 0.0027942800000000 ] - [ 0.0015048300000000, 0.0010946500000000, 0.0027388100000000 ] - [ 0.0001470300000000, -0.0009412700000000, 0.0005646600000000 ] - [ 0.0000663800000000, 0.0005969100000000, 0.0008725300000000 ] - [ 0.0039816100000000, -0.0010024900000000, 0.0020527500000000 ] - [ -0.0019283800000000, 0.0001530900000000, 0.0008149700000000 ] - [ 0.0001055300000000, 0.0018742300000000, 0.0005891100000000 ] - [ 0.0000668700000000, -0.0001341600000000, 0.0002052200000000 ] - [ -0.0017004100000000, 0.0007559000000000, 0.0027388100000000 ] - [ 0.0007416500000000, 0.0005979600000000, 0.0005646600000000 ] - [ -0.0003526600000000, -0.0020056500000000, 0.0027942800000000 ] - [ -0.0005501300000000, -0.0002409700000000, 0.0008725300000000 ] - [ 0.0008316100000000, -0.0017465700000000, 0.0008149700000000 ] - [ -0.0016759000000000, -0.0008457200000000, 0.0005891100000000 ] - [ -0.0011226200000000, 0.0039494200000000, 0.0020527500000000 ] - [ 0.0000827500000000, 0.0001249900000000, 0.0002052200000000 ] - [ -0.0008886700000000, 0.0003433100000000, 0.0005646600000000 ] - [ 0.0019132800000000, 0.0006974200000000, 0.0027942800000000 ] - [ 0.0001955800000000, -0.0018505500000000, 0.0027388100000000 ] - [ 0.0004837500000000, -0.0003559400000000, 0.0008725300000000 ] - [ 0.0015703600000000, -0.0010285100000000, 0.0005891100000000 ] - [ -0.0028589900000000, -0.0029469300000000, 0.0020527500000000 ] - [ 0.0010967700000000, 0.0015934800000000, 0.0008149700000000 ] - [ -0.0001496200000000, 0.0000091700000000, 0.0002052200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0026284700000000, 0.0018911000000000, -0.0086455900000000 ] - [ -0.0029519700000000, 0.0013307700000000, -0.0086455900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026950900000000 ] - [ 0.0003235100000000, -0.0032218700000000, -0.0086455900000000 ] - [ -0.0002692100000000, -0.0001370600000000, 0.0025406200000000 ] - [ 0.0002533000000000, -0.0001646100000000, 0.0025406200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018831300000000 ] - [ 0.0000159100000000, 0.0003016700000000, 0.0025406200000000 ] - [ -0.0028612700000000, 0.0012491800000000, -0.0015206400000000 ] - [ 0.0025124600000000, 0.0018533400000000, -0.0015206400000000 ] - [ 0.0003488100000000, -0.0031025200000000, -0.0015206400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008414900000000 ] - [ 0.0001830800000000, -0.0001577500000000, 0.0012612700000000 ] - [ -0.0002281600000000, -0.0000796800000000, 0.0012612700000000 ] - [ 0.0000450800000000, 0.0002374300000000, 0.0012612700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006904700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036316200000000 ] - [ 0.0000339800000000, -0.0000404600000000, 0.0001900400000000 ] - [ 0.0000180500000000, 0.0000496600000000, 0.0001900400000000 ] - [ -0.0000520300000000, -0.0000092000000000, 0.0001900400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044914500000000 ] - [ 0.0000838400000000, 0.0001911300000000, 0.0000860800000000 ] - [ -0.0002074400000000, -0.0000229600000000, 0.0000860800000000 ] - [ 0.0001236000000000, -0.0001681700000000, 0.0000860800000000 ] - [ -0.0066320800000000, -0.0026038900000000, 0.0029762200000000 ] - [ 0.0055710700000000, -0.0044416000000000, 0.0029762200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009399200000000 ] - [ 0.0010610000000000, 0.0070454900000000, 0.0029762200000000 ] - [ 0.0011346600000000, 0.0009463100000000, 0.0023888500000000 ] - [ -0.0013868600000000, 0.0005094900000000, 0.0023888500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017589200000000 ] - [ 0.0002522000000000, -0.0014558000000000, 0.0023888500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3358115900000000 ] - [ -0.0001229500000000, 0.0014280300000000, -0.0042523600000000 ] - [ -0.0011752300000000, -0.0008204900000000, -0.0042523600000000 ] - [ 0.0012981800000000, -0.0006075400000000, -0.0042523600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041228300000000 ] - [ 0.0001421100000000, -0.0000816400000000, 0.0025636100000000 ] - [ -0.0000003500000000, 0.0001638900000000, 0.0025636100000000 ] - [ -0.0001417500000000, -0.0000822500000000, 0.0025636100000000 ] - [ -0.0022490300000000, 0.0010881900000000, 0.0027415900000000 ] - [ 0.0020669200000000, 0.0014036200000000, 0.0027415900000000 ] - [ 0.0001821200000000, -0.0024918100000000, 0.0027415900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012809900000000 ] - [ 0.0046851200000000, -0.0042479200000000, -0.0001593500000000 ] - [ -0.0060213700000000, -0.0019334800000000, -0.0001593500000000 ] - [ 0.0013362400000000, 0.0061814000000000, -0.0001593500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003624500000000 ] - [ -0.0188033500000000, 0.0077877600000000, -0.0234023200000000 ] - [ 0.0019215400000000, -0.0002987500000000, 0.0018455800000000 ] - [ 0.0008116800000000, -0.0012898000000000, 0.0018310500000000 ] - [ -0.0003429200000000, 0.0003778700000000, 0.0011459200000000 ] - [ -0.0002323000000000, 0.0001513100000000, -0.0022509500000000 ] - [ -0.0005752200000000, 0.0000826500000000, -0.0016718500000000 ] - [ -0.0002528600000000, 0.0002822800000000, -0.0014846800000000 ] - [ -0.0002917300000000, 0.0001570300000000, -0.0014861600000000 ] - [ 0.0161460700000000, 0.0123903000000000, -0.0234023200000000 ] - [ -0.0015228400000000, -0.0000580400000000, 0.0018310500000000 ] - [ 0.0004987000000000, 0.0001080500000000, 0.0011459200000000 ] - [ -0.0012194900000000, -0.0015147300000000, 0.0018455800000000 ] - [ 0.0002471900000000, 0.0001255200000000, -0.0022509500000000 ] - [ 0.0003708900000000, 0.0000778400000000, -0.0014846800000000 ] - [ 0.0002818500000000, 0.0001741300000000, -0.0014861600000000 ] - [ 0.0003591900000000, 0.0004568200000000, -0.0016718500000000 ] - [ 0.0026572800000000, -0.0201780600000000, -0.0234023200000000 ] - [ -0.0001557800000000, -0.0004859100000000, 0.0011459200000000 ] - [ -0.0007020500000000, 0.0018134800000000, 0.0018455800000000 ] - [ 0.0007111600000000, 0.0013478400000000, 0.0018310500000000 ] - [ -0.0000148900000000, -0.0002768300000000, -0.0022509500000000 ] - [ 0.0000098700000000, -0.0003311500000000, -0.0014861600000000 ] - [ 0.0002160300000000, -0.0005394800000000, -0.0016718500000000 ] - [ -0.0001180300000000, -0.0003601200000000, -0.0014846800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4252163900000000 ] - [ 0.0000538600000000, -0.0002507500000000, 0.0031912400000000 ] - [ 0.0001902200000000, 0.0001720200000000, 0.0031912400000000 ] - [ -0.0002440800000000, 0.0000787300000000, 0.0031912400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021299800000000 ] - [ -0.0000548400000000, 0.0000704100000000, -0.0012263300000000 ] - [ -0.0000335500000000, -0.0000826900000000, -0.0012263300000000 ] - [ 0.0000883900000000, 0.0000122900000000, -0.0012263300000000 ] - [ 0.0003004500000000, -0.0001809700000000, -0.0025062000000000 ] - [ -0.0003069600000000, -0.0001697100000000, -0.0025062000000000 ] - [ 0.0000065000000000, 0.0003506900000000, -0.0025062000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015255400000000 ] - [ -0.0032444300000000, 0.0020612000000000, 0.0021623000000000 ] - [ 0.0034072700000000, 0.0017791600000000, 0.0021623000000000 ] - [ -0.0001628300000000, -0.0038403600000000, 0.0021623000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001003300000000 ] - [ 0.0016554300000000, -0.0010662300000000, -0.0022508100000000 ] - [ -0.0014008000000000, -0.0008586100000000, -0.0021937000000000 ] - [ -0.0000475100000000, 0.0011698800000000, -0.0000282200000000 ] - [ 0.0000320000000000, -0.0003599100000000, -0.0003346400000000 ] - [ -0.0039175500000000, 0.0012421900000000, -0.0015196700000000 ] - [ 0.0020430400000000, 0.0000838500000000, -0.0002671600000000 ] - [ -0.0000107200000000, -0.0016306400000000, -0.0000306400000000 ] - [ 0.0000316600000000, 0.0003702300000000, 0.0003445300000000 ] - [ 0.0014439800000000, -0.0007838300000000, -0.0021937000000000 ] - [ -0.0009893900000000, -0.0006260900000000, -0.0000282200000000 ] - [ 0.0000956700000000, 0.0019667600000000, -0.0022508100000000 ] - [ 0.0002956900000000, 0.0002076700000000, -0.0003346400000000 ] - [ -0.0010941400000000, 0.0017274000000000, -0.0002671600000000 ] - [ 0.0014175400000000, 0.0008060400000000, -0.0000306400000000 ] - [ 0.0008830100000000, -0.0040137900000000, -0.0015196700000000 ] - [ -0.0003364600000000, -0.0001577000000000, 0.0003445300000000 ] - [ 0.0010369000000000, -0.0005437900000000, -0.0000282200000000 ] - [ -0.0017511000000000, -0.0009005200000000, -0.0022508100000000 ] - [ -0.0000431800000000, 0.0016424300000000, -0.0021937000000000 ] - [ -0.0003276900000000, 0.0001522400000000, -0.0003346400000000 ] - [ -0.0014068200000000, 0.0008246100000000, -0.0000306400000000 ] - [ 0.0030345400000000, 0.0027716000000000, -0.0015196700000000 ] - [ -0.0009489000000000, -0.0018112500000000, -0.0002671600000000 ] - [ 0.0003048000000000, -0.0002125300000000, 0.0003445300000000 ]