# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d4f80f0-2517-4076-bd94-42406e1ea0ef/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 Sr2SiO4 / P2_1/c (14) / materials id 18510](https://mdr.nims.go.jp/datasets/3bbb6e9d-af97-4ea5-84fc-78a2a6fbbc09) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.664589570000000, 0.000000000000000, 0.003180520000000 ] # a - [ 0.000000000000000, 7.069906510000000, 0.000000000000000 ] # b - [ -5.087712290000000, 0.000000000000000, 9.695206150000001 ] # c points: - symbol: O # 1 coordinates: [ 0.343288860000000, 0.233055910000000, 0.819961990000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.656711140000000, 0.733055910000000, 0.680038010000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.656711140000000, 0.766944090000000, 0.180038010000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.343288860000000, 0.266944090000000, 0.319961990000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.848037800000000, 0.175414880000000, 0.859697370000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.151962200000000, 0.675414880000000, 0.640302630000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.151962200000000, 0.824585120000000, 0.140302630000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.848037800000000, 0.324585120000000, 0.359697370000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.753363740000000, 0.180441830000000, 0.071919470000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.246636260000000, 0.680441830000000, 0.428080530000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.246636260000000, 0.819558170000000, 0.928080530000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.753363740000000, 0.319558170000000, 0.571919470000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.712335030000000, 0.993781850000000, 0.431114650000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.287664970000000, 0.493781850000000, 0.068885350000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.287664970000000, 0.006218150000000, 0.568885350000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.712335030000000, 0.506218150000000, 0.931114650000000 ] mass: 15.999400 - symbol: Si # 17 coordinates: [ 0.660071340000000, 0.279204800000000, 0.918782190000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.339928660000000, 0.779204800000000, 0.581217810000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.339928660000000, 0.720795200000000, 0.081217810000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.660071340000000, 0.220795200000000, 0.418782190000000 ] mass: 28.085500 - symbol: Sr # 21 coordinates: [ 0.972222870000000, 0.499962960000000, 0.197436520000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.027777130000000, 0.999962960000000, 0.302563480000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.027777130000000, 0.500037040000000, 0.802563480000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.972222870000000, 0.000037040000000, 0.697436520000000 ] mass: 87.620000 - symbol: Sr # 25 coordinates: [ 0.688619740000000, 0.842965630000000, 0.924269400000000 ] mass: 87.620000 - symbol: Sr # 26 coordinates: [ 0.311380260000000, 0.342965630000000, 0.575730600000000 ] mass: 87.620000 - symbol: Sr # 27 coordinates: [ 0.311380260000000, 0.157034370000000, 0.075730600000000 ] mass: 87.620000 - symbol: Sr # 28 coordinates: [ 0.688619740000000, 0.657034370000000, 0.424269400000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.176483297170731, 0.000000000000000, 0.092612392774675 ] # a* - [ 0.000000000000000, 0.141444586089725, 0.000000000000000 ] # b* - [ -0.000057895484390, 0.000000000000000, 0.103113376751925 ] # c*unit_cell: lattice: - [ 5.664589570000000, 0.000000000000000, 0.003180520000000 ] # a - [ 0.000000000000000, 7.069906510000000, 0.000000000000000 ] # b - [ -5.087712290000000, 0.000000000000000, 9.695206150000001 ] # c points: - symbol: O # 1 coordinates: [ 0.343288860000000, 0.233055910000000, 0.819961990000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.656711140000000, 0.733055910000000, 0.680038010000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.656711140000000, 0.766944090000000, 0.180038010000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.343288860000000, 0.266944090000000, 0.319961990000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.848037800000000, 0.175414880000000, 0.859697370000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.151962200000000, 0.675414880000000, 0.640302630000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.151962200000000, 0.824585120000000, 0.140302630000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.848037800000000, 0.324585120000000, 0.359697370000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.753363740000000, 0.180441830000000, 0.071919470000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.246636260000000, 0.680441830000000, 0.428080530000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.246636260000000, 0.819558170000000, 0.928080530000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.753363740000000, 0.319558170000000, 0.571919470000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.712335030000000, 0.993781850000000, 0.431114650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.287664970000000, 0.493781850000000, 0.068885350000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.287664970000000, 0.006218150000000, 0.568885350000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.712335030000000, 0.506218150000000, 0.931114650000000 ] mass: 15.999400 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.660071340000000, 0.279204800000000, 0.918782190000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.339928660000000, 0.779204800000000, 0.581217810000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.339928660000000, 0.720795200000000, 0.081217810000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.660071340000000, 0.220795200000000, 0.418782190000000 ] mass: 28.085500 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.972222870000000, 0.499962960000000, 0.197436520000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.027777130000000, 0.999962960000000, 0.302563480000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.027777130000000, 0.500037040000000, 0.802563480000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.972222870000000, 0.000037040000000, 0.697436520000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.688619740000000, 0.842965630000000, 0.924269400000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.311380260000000, 0.342965630000000, 0.575730600000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.311380260000000, 0.157034370000000, 0.075730600000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.688619740000000, 0.657034370000000, 0.424269400000000 ] mass: 87.620000 reduced_to: 28supercell: lattice: - [ 11.329179140000001, 0.000000000000000, 0.006361040000000 ] # a - [ 0.000000000000000, 14.139813020000000, 0.000000000000000 ] # b - [ -5.087712290000000, 0.000000000000000, 9.695206150000001 ] # c points: - symbol: O # 1 coordinates: [ 0.171644430000000, 0.116527955000000, 0.819961990000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.671644430000000, 0.116527955000000, 0.819961990000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.171644430000000, 0.616527955000000, 0.819961990000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.671644430000000, 0.616527955000000, 0.819961990000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.328355570000000, 0.366527955000000, 0.680038010000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.828355570000000, 0.366527955000000, 0.680038010000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.328355570000000, 0.866527955000000, 0.680038010000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.828355570000000, 0.866527955000000, 0.680038010000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.328355570000000, 0.383472045000000, 0.180038010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.828355570000000, 0.383472045000000, 0.180038010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.328355570000000, 0.883472045000000, 0.180038010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.828355570000000, 0.883472045000000, 0.180038010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.171644430000000, 0.133472045000000, 0.319961990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.671644430000000, 0.133472045000000, 0.319961990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.171644430000000, 0.633472045000000, 0.319961990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.671644430000000, 0.633472045000000, 0.319961990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.424018900000000, 0.087707440000000, 0.859697370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.924018900000000, 0.087707440000000, 0.859697370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.424018900000000, 0.587707440000000, 0.859697370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.924018900000000, 0.587707440000000, 0.859697370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.075981100000000, 0.337707440000000, 0.640302630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.575981100000000, 0.337707440000000, 0.640302630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.075981100000000, 0.837707440000000, 0.640302630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.575981100000000, 0.837707440000000, 0.640302630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.075981100000000, 0.412292560000000, 0.140302630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.575981100000000, 0.412292560000000, 0.140302630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.075981100000000, 0.912292560000000, 0.140302630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.575981100000000, 0.912292560000000, 0.140302630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.424018900000000, 0.162292560000000, 0.359697370000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.924018900000000, 0.162292560000000, 0.359697370000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.424018900000000, 0.662292560000000, 0.359697370000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.924018900000000, 0.662292560000000, 0.359697370000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.376681870000000, 0.090220915000000, 0.071919470000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.876681870000000, 0.090220915000000, 0.071919470000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.376681870000000, 0.590220915000000, 0.071919470000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.876681870000000, 0.590220915000000, 0.071919470000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.123318130000000, 0.340220915000000, 0.428080530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.623318130000000, 0.340220915000000, 0.428080530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.123318130000000, 0.840220915000000, 0.428080530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.623318130000000, 0.840220915000000, 0.428080530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.123318130000000, 0.409779085000000, 0.928080530000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.623318130000000, 0.409779085000000, 0.928080530000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.123318130000000, 0.909779085000000, 0.928080530000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.623318130000000, 0.909779085000000, 0.928080530000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.376681870000000, 0.159779085000000, 0.571919470000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.876681870000000, 0.159779085000000, 0.571919470000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.376681870000000, 0.659779085000000, 0.571919470000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.876681870000000, 0.659779085000000, 0.571919470000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.356167515000000, 0.496890925000000, 0.431114650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.856167515000000, 0.496890925000000, 0.431114650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.356167515000000, 0.996890925000000, 0.431114650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.856167515000000, 0.996890925000000, 0.431114650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.143832485000000, 0.246890925000000, 0.068885350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.643832485000000, 0.246890925000000, 0.068885350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.143832485000000, 0.746890925000000, 0.068885350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.643832485000000, 0.746890925000000, 0.068885350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.143832485000000, 0.003109075000000, 0.568885350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.643832485000000, 0.003109075000000, 0.568885350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.143832485000000, 0.503109075000000, 0.568885350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.643832485000000, 0.503109075000000, 0.568885350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.356167515000000, 0.253109075000000, 0.931114650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.856167515000000, 0.253109075000000, 0.931114650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.356167515000000, 0.753109075000000, 0.931114650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.856167515000000, 0.753109075000000, 0.931114650000000 ] mass: 15.999400 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.330035670000000, 0.139602400000000, 0.918782190000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.830035670000000, 0.139602400000000, 0.918782190000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.330035670000000, 0.639602400000000, 0.918782190000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.830035670000000, 0.639602400000000, 0.918782190000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.169964330000000, 0.389602400000000, 0.581217810000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.669964330000000, 0.389602400000000, 0.581217810000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.169964330000000, 0.889602400000000, 0.581217810000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.669964330000000, 0.889602400000000, 0.581217810000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.169964330000000, 0.360397600000000, 0.081217810000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.669964330000000, 0.360397600000000, 0.081217810000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.169964330000000, 0.860397600000000, 0.081217810000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.669964330000000, 0.860397600000000, 0.081217810000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.330035670000000, 0.110397600000000, 0.418782190000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.830035670000000, 0.110397600000000, 0.418782190000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.330035670000000, 0.610397600000000, 0.418782190000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.830035670000000, 0.610397600000000, 0.418782190000000 ] mass: 28.085500 reduced_to: 77 - symbol: Sr # 81 coordinates: [ 0.486111435000000, 0.249981480000000, 0.197436520000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.986111435000000, 0.249981480000000, 0.197436520000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.486111435000000, 0.749981480000000, 0.197436520000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.986111435000000, 0.749981480000000, 0.197436520000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.013888565000000, 0.499981480000000, 0.302563480000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.513888565000000, 0.499981480000000, 0.302563480000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.013888565000000, 0.999981480000000, 0.302563480000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.513888565000000, 0.999981480000000, 0.302563480000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.013888565000000, 0.250018520000000, 0.802563480000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.513888565000000, 0.250018520000000, 0.802563480000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.013888565000000, 0.750018520000000, 0.802563480000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.513888565000000, 0.750018520000000, 0.802563480000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.486111435000000, 0.000018520000000, 0.697436520000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 94 coordinates: [ 0.986111435000000, 0.000018520000000, 0.697436520000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 95 coordinates: [ 0.486111435000000, 0.500018520000000, 0.697436520000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 96 coordinates: [ 0.986111435000000, 0.500018520000000, 0.697436520000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 97 coordinates: [ 0.344309870000000, 0.421482815000000, 0.924269400000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.844309870000000, 0.421482815000000, 0.924269400000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.344309870000000, 0.921482815000000, 0.924269400000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.844309870000000, 0.921482815000000, 0.924269400000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.155690130000000, 0.171482815000000, 0.575730600000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 102 coordinates: [ 0.655690130000000, 0.171482815000000, 0.575730600000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 103 coordinates: [ 0.155690130000000, 0.671482815000000, 0.575730600000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 104 coordinates: [ 0.655690130000000, 0.671482815000000, 0.575730600000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 105 coordinates: [ 0.155690130000000, 0.078517185000000, 0.075730600000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.655690130000000, 0.078517185000000, 0.075730600000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.155690130000000, 0.578517185000000, 0.075730600000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.655690130000000, 0.578517185000000, 0.075730600000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.344309870000000, 0.328517185000000, 0.424269400000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.844309870000000, 0.328517185000000, 0.424269400000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.344309870000000, 0.828517185000000, 0.424269400000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.844309870000000, 0.828517185000000, 0.424269400000000 ] mass: 87.620000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -2.218180170000000, -0.136651990000000, -0.396654890000000 ] - [ -0.100677260000000, -1.696127440000000, -0.114621390000000 ] - [ -0.447539600000000, -0.075492740000000, -1.984817500000000 ]- # 2 (O) - [ -2.218180170000000, 0.136651990000000, -0.396654890000000 ] - [ 0.100677260000000, -1.696127440000000, 0.114621390000000 ] - [ -0.447539600000000, 0.075492740000000, -1.984817500000000 ]- # 3 (O) - [ -2.218180170000000, -0.136651990000000, -0.396654890000000 ] - [ -0.100677260000000, -1.696127440000000, -0.114621390000000 ] - [ -0.447539600000000, -0.075492740000000, -1.984817500000000 ]- # 4 (O) - [ -2.218180170000000, 0.136651990000000, -0.396654890000000 ] - [ 0.100677260000000, -1.696127440000000, 0.114621390000000 ] - [ -0.447539600000000, 0.075492740000000, -1.984817500000000 ]- # 5 (O) - [ -2.262992970000000, 0.269482060000000, 0.250137990000000 ] - [ 0.247916760000000, -1.924531350000000, -0.126785200000000 ] - [ 0.265310650000000, -0.130225860000000, -1.723667180000000 ]- # 6 (O) - [ -2.262992970000000, -0.269482060000000, 0.250137990000000 ] - [ -0.247916760000000, -1.924531350000000, 0.126785200000000 ] - [ 0.265310650000000, 0.130225860000000, -1.723667180000000 ]- # 7 (O) - [ -2.262992970000000, 0.269482060000000, 0.250137990000000 ] - [ 0.247916760000000, -1.924531350000000, -0.126785200000000 ] - [ 0.265310650000000, -0.130225860000000, -1.723667180000000 ]- # 8 (O) - [ -2.262992970000000, -0.269482060000000, 0.250137990000000 ] - [ -0.247916760000000, -1.924531350000000, 0.126785200000000 ] - [ 0.265310650000000, 0.130225860000000, -1.723667180000000 ]- # 9 (O) - [ -1.806596670000000, -0.103560720000000, 0.099464860000000 ] - [ -0.102044460000000, -1.865599660000000, 0.275227200000000 ] - [ 0.046124530000000, 0.255932690000000, -2.278898950000000 ]- # 10 (O) - [ -1.806596670000000, 0.103560720000000, 0.099464860000000 ] - [ 0.102044460000000, -1.865599660000000, -0.275227200000000 ] - [ 0.046124530000000, -0.255932690000000, -2.278898950000000 ]- # 11 (O) - [ -1.806596670000000, -0.103560720000000, 0.099464860000000 ] - [ -0.102044460000000, -1.865599660000000, 0.275227200000000 ] - [ 0.046124530000000, 0.255932690000000, -2.278898950000000 ]- # 12 (O) - [ -1.806596670000000, 0.103560720000000, 0.099464860000000 ] - [ 0.102044460000000, -1.865599660000000, -0.275227200000000 ] - [ 0.046124530000000, -0.255932690000000, -2.278898950000000 ]- # 13 (O) - [ -1.555358370000000, 0.119700740000000, 0.040784410000000 ] - [ 0.102392290000000, -2.679430510000000, 0.088259320000000 ] - [ 0.046710410000000, 0.084248770000000, -1.621230280000000 ]- # 14 (O) - [ -1.555358370000000, -0.119700740000000, 0.040784410000000 ] - [ -0.102392290000000, -2.679430510000000, -0.088259320000000 ] - [ 0.046710410000000, -0.084248770000000, -1.621230280000000 ]- # 15 (O) - [ -1.555358370000000, 0.119700740000000, 0.040784410000000 ] - [ 0.102392290000000, -2.679430510000000, 0.088259320000000 ] - [ 0.046710410000000, 0.084248770000000, -1.621230280000000 ]- # 16 (O) - [ -1.555358370000000, -0.119700740000000, 0.040784410000000 ] - [ -0.102392290000000, -2.679430510000000, -0.088259320000000 ] - [ 0.046710410000000, -0.084248770000000, -1.621230280000000 ]- # 17 (Si) - [ 2.911487120000000, -0.004120420000000, 0.046289390000000 ] - [ 0.002020280000000, 2.904408770000000, 0.000274950000000 ] - [ 0.099095100000000, 0.023596870000000, 2.614923560000000 ]- # 18 (Si) - [ 2.911487120000000, 0.004120420000000, 0.046289390000000 ] - [ -0.002020280000000, 2.904408770000000, -0.000274950000000 ] - [ 0.099095100000000, -0.023596870000000, 2.614923560000000 ]- # 19 (Si) - [ 2.911487120000000, -0.004120420000000, 0.046289390000000 ] - [ 0.002020280000000, 2.904408770000000, 0.000274950000000 ] - [ 0.099095100000000, 0.023596870000000, 2.614923560000000 ]- # 20 (Si) - [ 2.911487120000000, 0.004120420000000, 0.046289390000000 ] - [ -0.002020280000000, 2.904408770000000, -0.000274950000000 ] - [ 0.099095100000000, -0.023596870000000, 2.614923560000000 ]- # 21 (Sr) - [ 2.449038040000000, -0.020959560000000, -0.059814780000000 ] - [ 0.021689760000000, 2.475156500000000, -0.048127800000000 ] - [ -0.019678430000000, -0.088878390000000, 2.641879710000000 ]- # 22 (Sr) - [ 2.449038040000000, 0.020959560000000, -0.059814780000000 ] - [ -0.021689760000000, 2.475156500000000, 0.048127800000000 ] - [ -0.019678430000000, 0.088878390000000, 2.641879710000000 ]- # 23 (Sr) - [ 2.449038040000000, -0.020959560000000, -0.059814780000000 ] - [ 0.021689760000000, 2.475156500000000, -0.048127800000000 ] - [ -0.019678430000000, -0.088878390000000, 2.641879710000000 ]- # 24 (Sr) - [ 2.449038040000000, 0.020959560000000, -0.059814780000000 ] - [ -0.021689760000000, 2.475156500000000, 0.048127800000000 ] - [ -0.019678430000000, 0.088878390000000, 2.641879710000000 ]- # 25 (Sr) - [ 2.482603030000000, 0.044818310000000, 0.019793020000000 ] - [ 0.021869080000000, 2.786123670000000, 0.012938450000000 ] - [ 0.009977330000000, 0.043603970000000, 2.351810650000000 ]- # 26 (Sr) - [ 2.482603030000000, -0.044818310000000, 0.019793020000000 ] - [ -0.021869080000000, 2.786123670000000, -0.012938450000000 ] - [ 0.009977330000000, -0.043603970000000, 2.351810650000000 ]- # 27 (Sr) - [ 2.482603030000000, 0.044818310000000, 0.019793020000000 ] - [ 0.021869080000000, 2.786123670000000, 0.012938450000000 ] - [ 0.009977330000000, 0.043603970000000, 2.351810650000000 ]- # 28 (Sr) - [ 2.482603030000000, -0.044818310000000, 0.019793020000000 ] - [ -0.021869080000000, 2.786123670000000, -0.012938450000000 ] - [ 0.009977330000000, -0.043603970000000, 2.351810650000000 ]dielectric_constant: - [ 3.304921430000000, 0.000000000000000, 0.010221280000000 ] - [ 0.000000000000000, 3.385511970000000, 0.000000000000000 ] - [ 0.010222240000000, 0.000000000000000, 3.273659350000000 ]displacements:- atom: 1 displacement: [ 0.0099999984237349, 0.0000000000000000, 0.0000056147395312 ] forces: - [ -0.2275264500000000, -0.0423840500000000, -0.1288128400000000 ] - [ 0.0064544200000000, -0.0001515200000000, 0.0014368000000000 ] - [ 0.0001067800000000, -0.0002026500000000, 0.0007587600000000 ] - [ 0.0012455400000000, -0.0001199400000000, 0.0010367300000000 ] - [ -0.0013491000000000, 0.0008924200000000, -0.0023444100000000 ] - [ 0.0019561200000000, -0.0025587200000000, 0.0013283000000000 ] - [ -0.0013493300000000, -0.0012484500000000, -0.0019419100000000 ] - [ 0.0019593600000000, 0.0020389700000000, -0.0003051700000000 ] - [ -0.0023884300000000, 0.0002086200000000, -0.0012871900000000 ] - [ 0.0002241900000000, 0.0005613900000000, -0.0004967200000000 ] - [ -0.0019920500000000, -0.0001416600000000, -0.0016312500000000 ] - [ 0.0000144800000000, 0.0001790400000000, -0.0004309100000000 ] - [ 0.0006553600000000, -0.0001202700000000, -0.0010562000000000 ] - [ 0.0022412400000000, 0.0001699200000000, 0.0041616700000000 ] - [ 0.0007121800000000, 0.0002607100000000, 0.0008016100000000 ] - [ 0.0009045100000000, 0.0002398600000000, 0.0013421000000000 ] - [ 0.0321917100000000, -0.0046692000000000, 0.0093709600000000 ] - [ 0.0130284400000000, -0.0000131100000000, -0.0030413600000000 ] - [ 0.0007529500000000, -0.0000019100000000, -0.0005219000000000 ] - [ 0.0009047500000000, -0.0003827000000000, -0.0005009300000000 ] - [ -0.0033166400000000, -0.0013601600000000, 0.0013072700000000 ] - [ 0.0007122300000000, 0.0001370700000000, 0.0000934200000000 ] - [ -0.0025353800000000, 0.0003990400000000, 0.0009066700000000 ] - [ 0.0005284400000000, -0.0005162500000000, 0.0003023800000000 ] - [ -0.0005055600000000, -0.0004898300000000, -0.0000546900000000 ] - [ -0.0002423500000000, 0.0013865400000000, 0.0011125800000000 ] - [ -0.0004230500000000, 0.0010633300000000, -0.0003811200000000 ] - [ -0.0001303200000000, -0.0008017900000000, 0.0012732000000000 ] - [ 0.0004658300000000, 0.0003823500000000, 0.0000494600000000 ] - [ -0.0004893100000000, -0.0000826300000000, 0.0003374500000000 ] - [ 0.0007324700000000, 0.0003516500000000, -0.0003686200000000 ] - [ 0.0006763300000000, 0.0003561700000000, -0.0002982600000000 ] - [ -0.0034467800000000, -0.0014737500000000, 0.0136747700000000 ] - [ 0.0017961700000000, 0.0001047500000000, -0.0010377700000000 ] - [ -0.0013457600000000, 0.0000243100000000, 0.0009280200000000 ] - [ -0.0006525500000000, -0.0000913800000000, 0.0006167900000000 ] - [ 0.0004766900000000, 0.0001765100000000, -0.0010932200000000 ] - [ 0.0015976900000000, 0.0000874600000000, 0.0004698000000000 ] - [ 0.0006862500000000, -0.0005413300000000, -0.0011019200000000 ] - [ 0.0014079400000000, -0.0002038800000000, 0.0000884600000000 ] - [ -0.0007806600000000, -0.0015301300000000, -0.0018610900000000 ] - [ 0.0019843200000000, 0.0010010100000000, -0.0007199100000000 ] - [ -0.0000514000000000, 0.0037455600000000, -0.0032623300000000 ] - [ 0.0025651900000000, -0.0013022200000000, -0.0002033600000000 ] - [ -0.0003349800000000, 0.0002944900000000, -0.0015025500000000 ] - [ 0.0017972300000000, -0.0004638500000000, 0.0073956200000000 ] - [ -0.0009652900000000, 0.0001148500000000, 0.0005460000000000 ] - [ -0.0009922700000000, 0.0003428200000000, 0.0010507900000000 ] - [ 0.0002660800000000, 0.0017163500000000, 0.0000919400000000 ] - [ 0.0001965700000000, 0.0013705400000000, 0.0005099000000000 ] - [ 0.0001603300000000, 0.0011863700000000, -0.0005503600000000 ] - [ -0.0000761800000000, 0.0017020200000000, 0.0030672900000000 ] - [ -0.0006910700000000, -0.0013927100000000, -0.0034341300000000 ] - [ 0.0017479100000000, 0.0028443800000000, 0.0010095700000000 ] - [ -0.0003223100000000, 0.0023128500000000, -0.0007809300000000 ] - [ -0.0000478500000000, 0.0010452800000000, -0.0000419800000000 ] - [ -0.0023504900000000, -0.0035244900000000, -0.0022751300000000 ] - [ 0.0011573700000000, -0.0014624200000000, 0.0004454800000000 ] - [ -0.0007892100000000, -0.0014783700000000, -0.0002865400000000 ] - [ 0.0004020400000000, -0.0019040000000000, 0.0001905400000000 ] - [ 0.0054989100000000, 0.0145918200000000, 0.0112252900000000 ] - [ 0.0029487600000000, -0.0024205200000000, -0.0009683500000000 ] - [ -0.0001188000000000, -0.0025375500000000, 0.0001856100000000 ] - [ 0.0006119300000000, -0.0010471800000000, 0.0000243500000000 ] - [ 0.1607358200000000, 0.0319559400000000, 0.0897153100000000 ] - [ -0.0077220100000000, 0.0026741100000000, 0.0011802500000000 ] - [ 0.0004779900000000, 0.0007773200000000, -0.0004775400000000 ] - [ -0.0008040900000000, 0.0004272700000000, -0.0006249600000000 ] - [ 0.0024728000000000, 0.0004791800000000, 0.0012149000000000 ] - [ -0.0019601300000000, 0.0006659600000000, -0.0006678300000000 ] - [ 0.0021753500000000, 0.0023007000000000, 0.0009397200000000 ] - [ -0.0020084000000000, 0.0006459400000000, -0.0007250600000000 ] - [ 0.0020506900000000, 0.0015895300000000, 0.0019672600000000 ] - [ -0.0015586900000000, -0.0023917200000000, 0.0000150000000000 ] - [ 0.0010272100000000, -0.0017095300000000, 0.0031579200000000 ] - [ -0.0008557500000000, 0.0003095200000000, -0.0002795600000000 ] - [ 0.0005789100000000, -0.0001464600000000, 0.0012766000000000 ] - [ -0.0000276800000000, -0.0009890100000000, -0.0061619900000000 ] - [ -0.0001368800000000, -0.0007578400000000, -0.0004220600000000 ] - [ -0.0003315800000000, -0.0006810800000000, -0.0011015700000000 ] - [ 0.0004047600000000, -0.0011614800000000, -0.0032515800000000 ] - [ -0.0008206100000000, 0.0005813400000000, 0.0016269000000000 ] - [ 0.0003368100000000, 0.0005028100000000, 0.0002666900000000 ] - [ -0.0002651100000000, 0.0001563000000000, 0.0009332200000000 ] - [ -0.0001743200000000, 0.0002063500000000, -0.0005655400000000 ] - [ 0.0001121100000000, 0.0000327600000000, -0.0012318200000000 ] - [ -0.0000405600000000, 0.0001361600000000, -0.0000787300000000 ] - [ -0.0002371300000000, 0.0015074500000000, -0.0030177800000000 ] - [ 0.0080860100000000, -0.0018189300000000, -0.0013684400000000 ] - [ -0.0046319500000000, -0.0037644000000000, 0.0013646000000000 ] - [ 0.0002734100000000, -0.0014363300000000, -0.0006418900000000 ] - [ -0.0004622000000000, 0.0002005000000000, -0.0004406700000000 ] - [ -0.0038164800000000, 0.0024080300000000, 0.0043175700000000 ] - [ 0.0080395100000000, 0.0020628500000000, 0.0028960500000000 ] - [ -0.0004412300000000, -0.0006962900000000, 0.0010359600000000 ] - [ 0.0005723500000000, 0.0005841900000000, 0.0005013900000000 ] - [ 0.0002091800000000, -0.0030283200000000, 0.0001922600000000 ] - [ -0.0022709100000000, 0.0019183100000000, 0.0004254100000000 ] - [ 0.0021932600000000, 0.0075908900000000, -0.0009238400000000 ] - [ -0.0032819500000000, -0.0004703800000000, 0.0005874700000000 ] - [ 0.0074981500000000, 0.0006185600000000, 0.0017452900000000 ] - [ -0.0016123700000000, 0.0011735700000000, -0.0010911300000000 ] - [ 0.0014087100000000, 0.0008857500000000, 0.0001896600000000 ] - [ 0.0007218500000000, 0.0008075000000000, -0.0001251200000000 ] - [ 0.0030058000000000, -0.0020932600000000, 0.0086377300000000 ] - [ -0.0033685200000000, -0.0006472600000000, -0.0038807500000000 ] - [ 0.0013743500000000, -0.0009079700000000, 0.0002433600000000 ] - [ 0.0007108400000000, -0.0012657300000000, -0.0001201600000000 ] - [ -0.0010778200000000, -0.0013382600000000, 0.0005649200000000 ] - [ -0.0009696000000000, -0.0001737400000000, -0.0015758300000000 ] - [ -0.0011522000000000, -0.0007114300000000, 0.0003171000000000 ] - [ -0.0009927800000000, -0.0016791900000000, -0.0010852200000000 ]- atom: 1 displacement: [ -0.0099999984237349, 0.0000000000000000, -0.0000056147395312 ] forces: - [ 0.2224745100000000, 0.0396605500000000, 0.1244549800000000 ] - [ -0.0049155900000000, -0.0002720800000000, 0.0005704500000000 ] - [ 0.0014367200000000, -0.0002280900000000, 0.0012531400000000 ] - [ 0.0002975000000000, -0.0003109400000000, 0.0009761200000000 ] - [ -0.0002028400000000, -0.0013246700000000, 0.0003311500000000 ] - [ -0.0035127700000000, 0.0021405700000000, -0.0033554100000000 ] - [ -0.0002022400000000, 0.0008200600000000, -0.0000730600000000 ] - [ -0.0035113900000000, -0.0024816300000000, -0.0017050000000000 ] - [ 0.0008499600000000, 0.0002208400000000, -0.0007223200000000 ] - [ -0.0017706900000000, -0.0001313600000000, -0.0015154000000000 ] - [ 0.0004509700000000, 0.0005771700000000, -0.0003843900000000 ] - [ -0.0015561500000000, 0.0002500100000000, -0.0015767000000000 ] - [ 0.0008824400000000, 0.0005539600000000, 0.0030756700000000 ] - [ -0.0007084000000000, 0.0002609000000000, -0.0021587200000000 ] - [ 0.0008327500000000, 0.0001699300000000, 0.0012127700000000 ] - [ 0.0006392100000000, 0.0001911900000000, 0.0006702000000000 ] - [ -0.0301586600000000, 0.0039342800000000, -0.0100032500000000 ] - [ -0.0117098800000000, -0.0006390800000000, 0.0022527900000000 ] - [ 0.0006894900000000, -0.0006290500000000, -0.0002877300000000 ] - [ 0.0005418100000000, -0.0002489200000000, -0.0003105100000000 ] - [ 0.0018805800000000, 0.0007079000000000, -0.0004875700000000 ] - [ -0.0021601300000000, -0.0007675500000000, 0.0007149500000000 ] - [ 0.0011017100000000, -0.0010268700000000, -0.0000948200000000 ] - [ -0.0019742900000000, -0.0001194800000000, 0.0005060000000000 ] - [ -0.0009395400000000, 0.0011219800000000, 0.0008695100000000 ] - [ -0.0012066600000000, -0.0007549200000000, -0.0003000000000000 ] - [ -0.0010175800000000, -0.0004335300000000, 0.0011931200000000 ] - [ -0.0013247200000000, 0.0014357700000000, -0.0004599700000000 ] - [ 0.0009802800000000, 0.0002475900000000, -0.0008676000000000 ] - [ 0.0019436600000000, 0.0007173800000000, -0.0011451500000000 ] - [ 0.0007131000000000, 0.0002818200000000, -0.0004440700000000 ] - [ 0.0007680000000000, 0.0002749900000000, -0.0005110700000000 ] - [ 0.0013662900000000, 0.0011774100000000, -0.0122539000000000 ] - [ -0.0037497300000000, -0.0004230500000000, 0.0025423200000000 ] - [ -0.0006042500000000, -0.0003408700000000, 0.0005574500000000 ] - [ -0.0012982100000000, -0.0002255600000000, 0.0008708500000000 ] - [ 0.0014738100000000, -0.0004996800000000, -0.0003891600000000 ] - [ 0.0003519000000000, -0.0004062500000000, -0.0019639200000000 ] - [ 0.0012634700000000, 0.0002322600000000, -0.0003815800000000 ] - [ 0.0005416300000000, -0.0001134600000000, -0.0015791000000000 ] - [ 0.0027415500000000, 0.0018540700000000, 0.0003843800000000 ] - [ -0.0000359400000000, -0.0006804500000000, -0.0007666700000000 ] - [ 0.0020244700000000, -0.0034123700000000, 0.0017680700000000 ] - [ -0.0006132700000000, 0.0016083200000000, -0.0012782500000000 ] - [ -0.0016250700000000, 0.0000267900000000, 0.0029796000000000 ] - [ -0.0037563200000000, 0.0007880000000000, -0.0059454000000000 ] - [ -0.0009865300000000, 0.0002019800000000, 0.0009388200000000 ] - [ -0.0009569000000000, -0.0000255400000000, 0.0004356100000000 ] - [ 0.0001946700000000, 0.0013569600000000, 0.0003089500000000 ] - [ 0.0002666300000000, 0.0017029000000000, -0.0001092700000000 ] - [ 0.0003000900000000, 0.0018868800000000, 0.0009464800000000 ] - [ 0.0005427900000000, 0.0013720600000000, -0.0026760800000000 ] - [ 0.0002410700000000, 0.0044608200000000, 0.0030399100000000 ] - [ -0.0022212900000000, 0.0002351200000000, -0.0014093300000000 ] - [ -0.0001375400000000, 0.0007665100000000, 0.0003784200000000 ] - [ -0.0004159800000000, 0.0020256400000000, -0.0003571300000000 ] - [ 0.0018709500000000, 0.0004866000000000, 0.0019079600000000 ] - [ -0.0016201200000000, -0.0016123000000000, -0.0008541300000000 ] - [ 0.0003267200000000, -0.0016001900000000, -0.0001134300000000 ] - [ -0.0008660100000000, -0.0011657000000000, -0.0005933300000000 ] - [ -0.0050989700000000, -0.0175840500000000, -0.0107445600000000 ] - [ -0.0024922900000000, -0.0006399700000000, 0.0013778800000000 ] - [ 0.0005802700000000, -0.0005288300000000, 0.0002153300000000 ] - [ -0.0001486800000000, -0.0020298100000000, 0.0003782000000000 ] - [ -0.1543082400000000, -0.0284360000000000, -0.0846306500000000 ] - [ 0.0072890800000000, -0.0013529100000000, -0.0025172900000000 ] - [ -0.0009272700000000, 0.0005610000000000, -0.0008393700000000 ] - [ 0.0003556000000000, 0.0009144200000000, -0.0006926600000000 ] - [ -0.0020156900000000, 0.0008695700000000, 0.0000995500000000 ] - [ 0.0024146400000000, 0.0006720700000000, 0.0019921500000000 ] - [ -0.0017226500000000, -0.0009941700000000, 0.0003816500000000 ] - [ 0.0024619600000000, 0.0006987000000000, 0.0020501800000000 ] - [ -0.0016039800000000, -0.0029239600000000, -0.0006570700000000 ] - [ 0.0020121200000000, 0.0010507100000000, 0.0012999200000000 ] - [ -0.0005837300000000, 0.0003653400000000, -0.0018289500000000 ] - [ 0.0013117600000000, -0.0016453500000000, 0.0015872500000000 ] - [ -0.0010254600000000, -0.0011959500000000, -0.0025892600000000 ] - [ -0.0004257200000000, -0.0003536200000000, 0.0048561100000000 ] - [ -0.0003105900000000, -0.0005832100000000, -0.0008945600000000 ] - [ -0.0001186500000000, -0.0006595700000000, -0.0002144800000000 ] - [ -0.0003028700000000, 0.0017328600000000, 0.0046620900000000 ] - [ 0.0009156000000000, -0.0000298900000000, -0.0002428500000000 ] - [ -0.0002376200000000, 0.0000498200000000, 0.0011282900000000 ] - [ 0.0003602500000000, 0.0003988600000000, 0.0004569900000000 ] - [ 0.0000771900000000, 0.0003485200000000, -0.0008293700000000 ] - [ -0.0002088500000000, 0.0005213900000000, -0.0001584700000000 ] - [ -0.0000620900000000, 0.0004190600000000, -0.0013275100000000 ] - [ 0.0001438400000000, -0.0009640700000000, 0.0016474600000000 ] - [ -0.0085034500000000, 0.0016702300000000, -0.0000499400000000 ] - [ 0.0045421100000000, 0.0031846800000000, -0.0027535300000000 ] - [ -0.0003750600000000, 0.0008821600000000, -0.0007546500000000 ] - [ 0.0003693400000000, -0.0007516900000000, -0.0009505700000000 ] - [ 0.0039084900000000, -0.0029455000000000, -0.0028965400000000 ] - [ -0.0081689300000000, -0.0029267400000000, -0.0017433800000000 ] - [ 0.0005424600000000, 0.0001409900000000, 0.0003578900000000 ] - [ -0.0004807400000000, -0.0011423700000000, 0.0008947300000000 ] - [ -0.0023306100000000, 0.0049794900000000, -0.0002994100000000 ] - [ 0.0001555800000000, 0.0000093100000000, -0.0005394300000000 ] - [ -0.0042646100000000, -0.0056740300000000, 0.0008191100000000 ] - [ 0.0011608600000000, 0.0024204600000000, -0.0007017400000000 ] - [ -0.0053446200000000, 0.0013455000000000, -0.0017202300000000 ] - [ 0.0037397300000000, 0.0007598600000000, 0.0012133100000000 ] - [ 0.0007104500000000, 0.0010498400000000, -0.0000791200000000 ] - [ 0.0013984300000000, 0.0011293300000000, 0.0002363500000000 ] - [ -0.0009791000000000, 0.0001454000000000, -0.0084755500000000 ] - [ 0.0054942600000000, -0.0012938600000000, 0.0039659400000000 ] - [ 0.0007439500000000, -0.0010314100000000, -0.0001345700000000 ] - [ 0.0014096000000000, -0.0006697700000000, 0.0002298000000000 ] - [ -0.0010381700000000, -0.0005966300000000, -0.0006736100000000 ] - [ -0.0011552100000000, -0.0017652200000000, 0.0014679900000000 ] - [ -0.0009645500000000, -0.0012249500000000, -0.0004240200000000 ] - [ -0.0011291700000000, -0.0002517000000000, 0.0009789300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0396943800000000, -0.0761820400000000, -0.0375783300000000 ] - [ 0.0008242900000000, -0.0015806100000000, 0.0009431100000000 ] - [ 0.0007846600000000, 0.0012466500000000, 0.0010528400000000 ] - [ 0.0008662700000000, 0.0006010000000000, 0.0010846500000000 ] - [ 0.0002651600000000, 0.0007156500000000, -0.0020869500000000 ] - [ -0.0030390200000000, 0.0017307500000000, -0.0029706000000000 ] - [ -0.0018756000000000, 0.0007195700000000, -0.0007596000000000 ] - [ 0.0015685000000000, 0.0017151300000000, -0.0004834300000000 ] - [ -0.0007759900000000, 0.0008619800000000, 0.0000919800000000 ] - [ -0.0004278200000000, 0.0005017600000000, -0.0008237500000000 ] - [ -0.0011267600000000, 0.0007210600000000, -0.0024528900000000 ] - [ -0.0008084400000000, 0.0004493500000000, -0.0008537900000000 ] - [ 0.0011104600000000, -0.0012294700000000, 0.0004523400000000 ] - [ 0.0008122100000000, -0.0012206600000000, 0.0008689900000000 ] - [ 0.0007273200000000, 0.0010785900000000, 0.0009064900000000 ] - [ 0.0007468100000000, 0.0010278500000000, 0.0010176900000000 ] - [ -0.0072262300000000, -0.0087032600000000, -0.0019405900000000 ] - [ 0.0032456600000000, -0.0039625800000000, -0.0012013600000000 ] - [ 0.0006495900000000, 0.0012003300000000, -0.0003599500000000 ] - [ 0.0005337600000000, 0.0008653900000000, -0.0003097400000000 ] - [ -0.0000842400000000, 0.0027478000000000, -0.0025570300000000 ] - [ -0.0009246500000000, -0.0003638600000000, 0.0001538500000000 ] - [ -0.0011201700000000, 0.0017173300000000, 0.0013269400000000 ] - [ -0.0002808200000000, -0.0000318900000000, 0.0004885300000000 ] - [ -0.0014627600000000, 0.0011774000000000, 0.0008718100000000 ] - [ -0.0000531700000000, 0.0011556900000000, 0.0011813600000000 ] - [ 0.0002160600000000, 0.0003272300000000, -0.0006186500000000 ] - [ -0.0014739500000000, 0.0004584000000000, -0.0001706800000000 ] - [ 0.0005687300000000, -0.0009261200000000, -0.0004341300000000 ] - [ 0.0001518100000000, -0.0012278900000000, -0.0006873800000000 ] - [ 0.0007955400000000, 0.0011683200000000, -0.0004955700000000 ] - [ 0.0008971700000000, 0.0012618300000000, -0.0003995300000000 ] - [ -0.0052875600000000, -0.0088189400000000, -0.0068897900000000 ] - [ -0.0007306900000000, -0.0014255200000000, 0.0007794400000000 ] - [ -0.0009400200000000, 0.0012759800000000, 0.0006579200000000 ] - [ -0.0009077800000000, 0.0007185600000000, 0.0006277900000000 ] - [ 0.0014111900000000, -0.0001268500000000, -0.0017466800000000 ] - [ 0.0007444300000000, -0.0002037100000000, -0.0008778500000000 ] - [ 0.0005938700000000, 0.0011006800000000, 0.0002237300000000 ] - [ 0.0012148400000000, 0.0001589200000000, -0.0004038600000000 ] - [ 0.0004328300000000, 0.0021530500000000, 0.0003535900000000 ] - [ 0.0014700900000000, 0.0006754300000000, -0.0008000600000000 ] - [ 0.0038771100000000, 0.0059217300000000, -0.0049921700000000 ] - [ 0.0007660300000000, 0.0002083000000000, -0.0007954800000000 ] - [ -0.0004613700000000, -0.0011565500000000, 0.0004361800000000 ] - [ -0.0014763200000000, -0.0031462000000000, -0.0005522100000000 ] - [ -0.0010866600000000, 0.0010376600000000, 0.0008414700000000 ] - [ -0.0009730200000000, 0.0013119200000000, 0.0010438800000000 ] - [ 0.0001911000000000, 0.0025100400000000, 0.0001540800000000 ] - [ 0.0001100100000000, 0.0026946500000000, -0.0000270800000000 ] - [ 0.0001070200000000, 0.0004534900000000, 0.0002731800000000 ] - [ 0.0005753200000000, -0.0001730300000000, 0.0021746900000000 ] - [ -0.0018126100000000, 0.0012325500000000, 0.0028113900000000 ] - [ 0.0016258800000000, 0.0004071800000000, 0.0006979000000000 ] - [ 0.0001125400000000, 0.0039338900000000, -0.0011074800000000 ] - [ -0.0003208300000000, 0.0024490000000000, -0.0001890700000000 ] - [ -0.0027151600000000, -0.0006086900000000, 0.0056041100000000 ] - [ 0.0002309400000000, -0.0023842000000000, 0.0000193100000000 ] - [ 0.0000614000000000, 0.0004177700000000, -0.0006710800000000 ] - [ -0.0006015200000000, -0.0003258500000000, -0.0004525400000000 ] - [ 0.0206137100000000, 0.0126964600000000, 0.0157506500000000 ] - [ -0.0010983400000000, -0.0034324100000000, 0.0006845000000000 ] - [ 0.0000619100000000, 0.0011943200000000, 0.0001634700000000 ] - [ 0.0005582100000000, -0.0003884600000000, 0.0001627700000000 ] - [ 0.0304403000000000, 0.0499551500000000, 0.0204960000000000 ] - [ -0.0008056300000000, 0.0038724500000000, -0.0000745100000000 ] - [ -0.0001371300000000, -0.0018318600000000, -0.0006300600000000 ] - [ -0.0002637700000000, -0.0007918700000000, -0.0007146300000000 ] - [ -0.0015184500000000, -0.0014665600000000, 0.0025952100000000 ] - [ 0.0015820000000000, 0.0000851000000000, 0.0015826600000000 ] - [ 0.0016412500000000, -0.0025837400000000, -0.0003663200000000 ] - [ -0.0012933500000000, 0.0011057500000000, -0.0003884300000000 ] - [ 0.0011284100000000, -0.0022748500000000, -0.0011359800000000 ] - [ -0.0009996800000000, -0.0012316500000000, 0.0002623700000000 ] - [ -0.0005446000000000, -0.0027852900000000, 0.0049690300000000 ] - [ 0.0005795000000000, -0.0015122200000000, 0.0004598000000000 ] - [ -0.0001661300000000, 0.0010357200000000, -0.0004673000000000 ] - [ -0.0004616200000000, 0.0024856200000000, -0.0006217900000000 ] - [ -0.0001906400000000, -0.0019798900000000, -0.0006074400000000 ] - [ -0.0002595900000000, -0.0021460000000000, -0.0007872900000000 ] - [ 0.0000074700000000, 0.0024279900000000, -0.0026990900000000 ] - [ 0.0003727100000000, 0.0013654500000000, 0.0003974600000000 ] - [ 0.0002908700000000, -0.0009369400000000, 0.0010104100000000 ] - [ -0.0002554900000000, -0.0007813000000000, 0.0006694300000000 ] - [ 0.0000168900000000, -0.0007752500000000, -0.0005896600000000 ] - [ -0.0000436100000000, -0.0008341400000000, -0.0010207900000000 ] - [ -0.0001524000000000, 0.0014131200000000, -0.0015237200000000 ] - [ 0.0000770000000000, 0.0008372700000000, 0.0000542500000000 ] - [ -0.0039568500000000, 0.0109358500000000, -0.0001128100000000 ] - [ -0.0026562900000000, 0.0015477000000000, 0.0004642100000000 ] - [ -0.0004560600000000, -0.0028463300000000, -0.0009339300000000 ] - [ 0.0002945800000000, -0.0014256900000000, -0.0005812000000000 ] - [ 0.0010634700000000, 0.0003923000000000, 0.0003715100000000 ] - [ 0.0030834400000000, 0.0086361600000000, 0.0030262100000000 ] - [ -0.0002844700000000, -0.0014241500000000, 0.0007856700000000 ] - [ 0.0003668200000000, -0.0024834100000000, 0.0009533200000000 ] - [ -0.0014269500000000, -0.0046540200000000, -0.0003363000000000 ] - [ -0.0004491100000000, 0.0000135500000000, -0.0003257100000000 ] - [ 0.0044270700000000, -0.0060700400000000, 0.0033983000000000 ] - [ -0.0023266500000000, 0.0010742600000000, 0.0002748500000000 ] - [ 0.0004103100000000, 0.0082136000000000, 0.0017352400000000 ] - [ 0.0012071400000000, 0.0026077900000000, 0.0001218900000000 ] - [ 0.0011947700000000, -0.0009547800000000, 0.0000044400000000 ] - [ 0.0009442500000000, -0.0003786000000000, -0.0000205300000000 ] - [ -0.0007740700000000, 0.0050270300000000, 0.0030321600000000 ] - [ 0.0015563500000000, 0.0008598100000000, 0.0003593000000000 ] - [ 0.0011691100000000, -0.0029395200000000, -0.0001156600000000 ] - [ 0.0009016200000000, -0.0022761000000000, 0.0000097500000000 ] - [ -0.0013101700000000, -0.0006107700000000, -0.0001716300000000 ] - [ -0.0006699200000000, -0.0006870200000000, 0.0008187500000000 ] - [ -0.0007490500000000, -0.0015487800000000, 0.0000356600000000 ] - [ -0.0013402200000000, -0.0020427200000000, -0.0008744200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0422702300000000, 0.0759922700000000, 0.0400959400000000 ] - [ 0.0007045800000000, 0.0011453600000000, 0.0010702800000000 ] - [ 0.0007595400000000, -0.0016807700000000, 0.0009598100000000 ] - [ 0.0006762800000000, -0.0010323500000000, 0.0009282500000000 ] - [ -0.0018054700000000, -0.0011508400000000, 0.0000754200000000 ] - [ 0.0014789600000000, -0.0021449100000000, 0.0009417500000000 ] - [ 0.0003418300000000, -0.0011472100000000, -0.0012537000000000 ] - [ -0.0031303000000000, -0.0021605900000000, -0.0015313200000000 ] - [ -0.0007632500000000, -0.0004360600000000, -0.0021012200000000 ] - [ -0.0011212200000000, -0.0000761600000000, -0.0011921400000000 ] - [ -0.0004099300000000, -0.0002818200000000, 0.0004514500000000 ] - [ -0.0007375800000000, -0.0000155800000000, -0.0011615500000000 ] - [ 0.0004363400000000, 0.0016621700000000, 0.0015614800000000 ] - [ 0.0007219000000000, 0.0016519900000000, 0.0011306200000000 ] - [ 0.0008187400000000, -0.0006498200000000, 0.0011085500000000 ] - [ 0.0007961800000000, -0.0005969200000000, 0.0009934500000000 ] - [ 0.0085408100000000, 0.0081167300000000, 0.0010826800000000 ] - [ -0.0017967000000000, 0.0033363900000000, 0.0004005700000000 ] - [ 0.0007960200000000, -0.0018342300000000, -0.0004497700000000 ] - [ 0.0009094000000000, -0.0014989300000000, -0.0005009300000000 ] - [ -0.0013556300000000, -0.0033639000000000, 0.0033510100000000 ] - [ -0.0005266500000000, -0.0002734400000000, 0.0006581100000000 ] - [ -0.0003165200000000, -0.0023576500000000, -0.0005254500000000 ] - [ -0.0011682100000000, -0.0005959100000000, 0.0003217200000000 ] - [ 0.0000167700000000, -0.0005485500000000, -0.0000572600000000 ] - [ -0.0013916800000000, -0.0005270300000000, -0.0003673400000000 ] - [ -0.0016675800000000, 0.0003136600000000, 0.0014407300000000 ] - [ 0.0000290000000000, 0.0001887400000000, 0.0009864300000000 ] - [ 0.0008778600000000, 0.0015546600000000, -0.0003848600000000 ] - [ 0.0012968100000000, 0.0018646100000000, -0.0001259500000000 ] - [ 0.0006510300000000, -0.0005349600000000, -0.0003166300000000 ] - [ 0.0005457100000000, -0.0006310500000000, -0.0004118800000000 ] - [ 0.0032629800000000, 0.0085527900000000, 0.0082450600000000 ] - [ -0.0012272500000000, 0.0011059600000000, 0.0007073900000000 ] - [ -0.0010093800000000, -0.0015954200000000, 0.0008293500000000 ] - [ -0.0010442500000000, -0.0010366300000000, 0.0008585600000000 ] - [ 0.0005444500000000, -0.0001982300000000, 0.0002563400000000 ] - [ 0.0012034700000000, -0.0001185700000000, -0.0006149700000000 ] - [ 0.0013599200000000, -0.0014193100000000, -0.0017153700000000 ] - [ 0.0007321000000000, -0.0004717000000000, -0.0010861800000000 ] - [ 0.0015207100000000, -0.0018342200000000, -0.0018279400000000 ] - [ 0.0004793700000000, -0.0003617000000000, -0.0006872500000000 ] - [ -0.0019592900000000, -0.0056614300000000, 0.0035520100000000 ] - [ 0.0011800000000000, 0.0001213000000000, -0.0006933500000000 ] - [ -0.0014936900000000, 0.0014728600000000, 0.0010590300000000 ] - [ -0.0004694700000000, 0.0034659000000000, 0.0020335600000000 ] - [ -0.0008630200000000, -0.0007212500000000, 0.0006431900000000 ] - [ -0.0009784900000000, -0.0009962800000000, 0.0004389600000000 ] - [ 0.0002708200000000, 0.0005591500000000, 0.0002466000000000 ] - [ 0.0003516300000000, 0.0003765600000000, 0.0004253200000000 ] - [ 0.0003581000000000, 0.0026247400000000, 0.0001285600000000 ] - [ -0.0001138900000000, 0.0032536900000000, -0.0017939700000000 ] - [ 0.0013551800000000, 0.0018226900000000, -0.0032027100000000 ] - [ -0.0020897300000000, 0.0026496200000000, -0.0010996300000000 ] - [ -0.0005758400000000, -0.0008696200000000, 0.0007162200000000 ] - [ -0.0001406300000000, 0.0006280500000000, -0.0002115100000000 ] - [ 0.0022763000000000, -0.0024482300000000, -0.0060462200000000 ] - [ -0.0007013900000000, -0.0006816200000000, -0.0004252700000000 ] - [ -0.0005189800000000, -0.0034903200000000, 0.0002687000000000 ] - [ 0.0001361900000000, -0.0027454200000000, 0.0000497400000000 ] - [ -0.0199087800000000, -0.0156322800000000, -0.0151766000000000 ] - [ 0.0015458800000000, 0.0003544300000000, -0.0002745200000000 ] - [ 0.0004021700000000, -0.0042746100000000, 0.0002381900000000 ] - [ -0.0000996800000000, -0.0026835500000000, 0.0002396800000000 ] - [ -0.0311068400000000, -0.0491683100000000, -0.0219788500000000 ] - [ 0.0003684900000000, -0.0025164900000000, -0.0012387100000000 ] - [ -0.0003158000000000, 0.0031768400000000, -0.0006883300000000 ] - [ -0.0001826700000000, 0.0021325800000000, -0.0006030100000000 ] - [ 0.0019501500000000, 0.0028051300000000, -0.0012720300000000 ] - [ -0.0011202400000000, 0.0012579300000000, -0.0002574400000000 ] - [ -0.0012080000000000, 0.0039246600000000, 0.0016968100000000 ] - [ 0.0017580300000000, 0.0002284500000000, 0.0017151900000000 ] - [ -0.0006796400000000, 0.0009464400000000, 0.0024413200000000 ] - [ 0.0014497400000000, -0.0000969500000000, 0.0010536100000000 ] - [ 0.0009938700000000, 0.0014482600000000, -0.0036893100000000 ] - [ -0.0001266700000000, 0.0001646400000000, 0.0008612700000000 ] - [ -0.0002885500000000, -0.0023845100000000, -0.0008517600000000 ] - [ 0.0000217500000000, -0.0038435300000000, -0.0006813700000000 ] - [ -0.0002596900000000, 0.0006418300000000, -0.0007096300000000 ] - [ -0.0001894500000000, 0.0008069800000000, -0.0005261500000000 ] - [ 0.0000943400000000, -0.0018432100000000, 0.0041074500000000 ] - [ -0.0002766100000000, -0.0008077200000000, 0.0009942300000000 ] - [ -0.0001962600000000, 0.0014889500000000, 0.0003807100000000 ] - [ 0.0003546800000000, 0.0013356100000000, 0.0007237800000000 ] - [ -0.0001135600000000, 0.0013317200000000, -0.0008020800000000 ] - [ -0.0000530400000000, 0.0013910900000000, -0.0003709200000000 ] - [ 0.0000539000000000, -0.0008657500000000, 0.0001342200000000 ] - [ -0.0001714600000000, -0.0003059500000000, -0.0014201800000000 ] - [ 0.0033882300000000, -0.0110850000000000, -0.0013410700000000 ] - [ 0.0025737100000000, -0.0020752400000000, -0.0018632600000000 ] - [ 0.0003623800000000, 0.0023047100000000, -0.0004581300000000 ] - [ -0.0003943700000000, 0.0008701600000000, -0.0008125500000000 ] - [ -0.0009521200000000, -0.0009692400000000, 0.0010001300000000 ] - [ -0.0033088200000000, -0.0094631700000000, -0.0018819000000000 ] - [ 0.0003820900000000, 0.0008724900000000, 0.0006073400000000 ] - [ -0.0002700800000000, 0.0019246000000000, 0.0004408400000000 ] - [ -0.0006961700000000, 0.0065963200000000, 0.0002234900000000 ] - [ -0.0016650200000000, 0.0019209600000000, 0.0002112600000000 ] - [ -0.0065856900000000, 0.0079806500000000, -0.0035327900000000 ] - [ 0.0002199000000000, 0.0008563100000000, -0.0003881700000000 ] - [ 0.0017130600000000, -0.0062626700000000, -0.0016866300000000 ] - [ 0.0009213300000000, -0.0006691900000000, -0.0000071100000000 ] - [ 0.0009224500000000, 0.0028940000000000, 0.0001074800000000 ] - [ 0.0011780800000000, 0.0023152500000000, 0.0001319700000000 ] - [ 0.0028364500000000, -0.0069990500000000, -0.0028940700000000 ] - [ 0.0005947800000000, -0.0027979200000000, -0.0002286800000000 ] - [ 0.0009507400000000, 0.0010058000000000, 0.0002235500000000 ] - [ 0.0012179200000000, 0.0003415800000000, 0.0001003100000000 ] - [ -0.0008101800000000, -0.0013181200000000, 0.0000617700000000 ] - [ -0.0014481300000000, -0.0012453700000000, -0.0009200500000000 ] - [ -0.0013730100000000, -0.0003916600000000, -0.0001456600000000 ] - [ -0.0007768000000000, 0.0001098900000000, 0.0007739100000000 ]- atom: 1 displacement: [ -0.0046467129670797, 0.0000000000000000, 0.0088548324999163 ] forces: - [ -0.0066223100000000, -0.0154825300000000, -0.0675646700000000 ] - [ -0.0014933500000000, -0.0002991200000000, 0.0005072100000000 ] - [ 0.0008625700000000, -0.0001801200000000, 0.0006803800000000 ] - [ 0.0005779300000000, -0.0001903600000000, 0.0008868900000000 ] - [ -0.0013322100000000, -0.0009471200000000, -0.0015501000000000 ] - [ -0.0014221200000000, 0.0004115900000000, -0.0019149200000000 ] - [ -0.0016869400000000, 0.0012213500000000, -0.0017386100000000 ] - [ 0.0000353500000000, 0.0004688500000000, -0.0011523700000000 ] - [ -0.0002636400000000, 0.0011911500000000, -0.0004841800000000 ] - [ -0.0007909700000000, 0.0002159400000000, -0.0006774200000000 ] - [ -0.0007543000000000, -0.0009054500000000, -0.0002717800000000 ] - [ -0.0006323100000000, 0.0003676100000000, -0.0006831600000000 ] - [ -0.0010020900000000, 0.0008636500000000, 0.0045482900000000 ] - [ 0.0028800100000000, 0.0003528900000000, 0.0028113500000000 ] - [ 0.0006193000000000, 0.0002829600000000, 0.0013257200000000 ] - [ 0.0010071100000000, 0.0001933300000000, 0.0011562600000000 ] - [ -0.0112917200000000, 0.0018452700000000, -0.0117847500000000 ] - [ -0.0051484900000000, -0.0006781100000000, -0.0017112400000000 ] - [ 0.0008210100000000, -0.0003237100000000, -0.0006120000000000 ] - [ 0.0006566100000000, -0.0002569500000000, -0.0005617700000000 ] - [ 0.0002601600000000, -0.0027091700000000, 0.0001443500000000 ] - [ -0.0011525900000000, -0.0005018200000000, 0.0004030500000000 ] - [ 0.0001096100000000, 0.0013727500000000, -0.0001724500000000 ] - [ -0.0009008300000000, -0.0001878400000000, 0.0005174700000000 ] - [ -0.0015422600000000, 0.0015916700000000, 0.0009304600000000 ] - [ -0.0004073500000000, 0.0005013500000000, 0.0003803100000000 ] - [ -0.0017898900000000, -0.0007360900000000, 0.0012403200000000 ] - [ 0.0002562000000000, -0.0003702900000000, 0.0002615900000000 ] - [ -0.0002446600000000, 0.0004072900000000, 0.0016091400000000 ] - [ 0.0023527700000000, 0.0003494500000000, 0.0016969500000000 ] - [ 0.0006065800000000, 0.0002756000000000, -0.0001863500000000 ] - [ 0.0008224600000000, 0.0004124400000000, -0.0002273500000000 ] - [ 0.0168657400000000, -0.0025852200000000, 0.0195382100000000 ] - [ -0.0021665700000000, -0.0002829900000000, 0.0017293000000000 ] - [ -0.0008357700000000, -0.0000689000000000, 0.0006246100000000 ] - [ -0.0010909900000000, -0.0001078600000000, 0.0008364700000000 ] - [ 0.0005928800000000, -0.0017769000000000, 0.0002121500000000 ] - [ 0.0011719000000000, -0.0001558200000000, -0.0004592900000000 ] - [ 0.0004533400000000, 0.0017603100000000, 0.0005442300000000 ] - [ 0.0012426400000000, -0.0003976400000000, -0.0002573500000000 ] - [ 0.0012783700000000, 0.0013486200000000, -0.0013373900000000 ] - [ 0.0009020200000000, 0.0001336800000000, -0.0009159800000000 ] - [ 0.0001508500000000, -0.0034405400000000, -0.0008760400000000 ] - [ 0.0006260100000000, 0.0005759400000000, -0.0012421000000000 ] - [ -0.0038161500000000, 0.0003502400000000, 0.0022728900000000 ] - [ 0.0022673200000000, -0.0004333700000000, 0.0021009200000000 ] - [ -0.0011729000000000, 0.0003104800000000, 0.0008878800000000 ] - [ -0.0008251400000000, 0.0002383100000000, 0.0006593400000000 ] - [ 0.0000383200000000, 0.0015215100000000, 0.0004268800000000 ] - [ 0.0004077400000000, 0.0013123400000000, 0.0002754700000000 ] - [ -0.0006036200000000, 0.0016750400000000, 0.0013589000000000 ] - [ 0.0011730700000000, 0.0019504800000000, 0.0008163400000000 ] - [ -0.0021591500000000, 0.0064011200000000, 0.0023433800000000 ] - [ 0.0001451100000000, 0.0013407700000000, -0.0003046500000000 ] - [ -0.0004744700000000, 0.0005143800000000, 0.0000087300000000 ] - [ -0.0000357200000000, 0.0015016600000000, -0.0003526900000000 ] - [ -0.0022758300000000, 0.0063094600000000, 0.0060497100000000 ] - [ -0.0002586000000000, -0.0015766700000000, 0.0002123200000000 ] - [ -0.0002927300000000, -0.0022813100000000, -0.0001417400000000 ] - [ -0.0003938800000000, -0.0013762300000000, -0.0002266000000000 ] - [ 0.0063520500000000, 0.0005404700000000, -0.0070375800000000 ] - [ -0.0007054100000000, -0.0010429600000000, 0.0002869900000000 ] - [ 0.0004268000000000, -0.0017016400000000, -0.0001021300000000 ] - [ 0.0000641800000000, -0.0017422700000000, 0.0001086300000000 ] - [ 0.0040290400000000, 0.0050237300000000, 0.0528547100000000 ] - [ 0.0029853800000000, -0.0004400900000000, -0.0013642600000000 ] - [ -0.0003518100000000, 0.0007029700000000, -0.0003183200000000 ] - [ 0.0000005800000000, 0.0007157200000000, -0.0005870800000000 ] - [ 0.0010897100000000, 0.0023065800000000, 0.0007183900000000 ] - [ 0.0007336600000000, 0.0007290200000000, 0.0008122000000000 ] - [ 0.0009655900000000, -0.0055952400000000, 0.0012505800000000 ] - [ 0.0000610600000000, 0.0008479900000000, 0.0001542900000000 ] - [ -0.0002691800000000, -0.0046572500000000, 0.0004096100000000 ] - [ -0.0000760000000000, -0.0007197100000000, 0.0005789500000000 ] - [ 0.0006555900000000, 0.0008308000000000, -0.0007289500000000 ] - [ -0.0005214700000000, -0.0006928000000000, 0.0011381800000000 ] - [ 0.0013868700000000, -0.0008178200000000, -0.0035223300000000 ] - [ -0.0023950600000000, -0.0012128000000000, -0.0026095100000000 ] - [ -0.0000180700000000, -0.0007037100000000, -0.0009713900000000 ] - [ -0.0005076300000000, -0.0006183500000000, -0.0007665400000000 ] - [ -0.0012694800000000, -0.0021420800000000, -0.0009423200000000 ] - [ 0.0013321400000000, 0.0004185900000000, -0.0011929300000000 ] - [ -0.0002757600000000, 0.0006534200000000, 0.0005207600000000 ] - [ 0.0003884000000000, 0.0003185400000000, 0.0000180100000000 ] - [ 0.0001162300000000, 0.0004146600000000, -0.0013773700000000 ] - [ -0.0002164900000000, 0.0000187100000000, -0.0009665600000000 ] - [ 0.0005776200000000, -0.0000147300000000, -0.0035090500000000 ] - [ -0.0007771800000000, 0.0017630800000000, -0.0039225300000000 ] - [ -0.0040227200000000, 0.0009163600000000, 0.0054301600000000 ] - [ 0.0011010400000000, 0.0011222200000000, 0.0001755800000000 ] - [ -0.0001651500000000, -0.0001002500000000, 0.0003135700000000 ] - [ 0.0001546900000000, -0.0006482500000000, -0.0003463900000000 ] - [ 0.0022860300000000, -0.0012157700000000, 0.0001010200000000 ] - [ -0.0021837100000000, 0.0002933100000000, 0.0069245100000000 ] - [ 0.0003463000000000, -0.0001237600000000, 0.0008441200000000 ] - [ -0.0004116800000000, -0.0001971500000000, 0.0013174200000000 ] - [ -0.0013537900000000, 0.0006075400000000, 0.0006186400000000 ] - [ -0.0005909300000000, 0.0005367700000000, 0.0000560000000000 ] - [ -0.0035324600000000, 0.0021268200000000, 0.0034805400000000 ] - [ -0.0000032000000000, 0.0017855400000000, 0.0002579600000000 ] - [ 0.0010316600000000, 0.0030409400000000, -0.0013085900000000 ] - [ 0.0009346200000000, 0.0010221700000000, 0.0002738500000000 ] - [ 0.0010718500000000, 0.0005769600000000, 0.0001492900000000 ] - [ 0.0010575600000000, 0.0008279800000000, 0.0000319400000000 ] - [ 0.0085403300000000, 0.0013960300000000, -0.0078861000000000 ] - [ -0.0000344800000000, -0.0008270600000000, 0.0011475200000000 ] - [ 0.0010725200000000, -0.0011228600000000, -0.0000091400000000 ] - [ 0.0010079100000000, -0.0010321200000000, 0.0000196600000000 ] - [ -0.0002912000000000, -0.0007660000000000, -0.0011132900000000 ] - [ -0.0020108700000000, -0.0001655800000000, -0.0006108500000000 ] - [ -0.0004042700000000, -0.0010606500000000, -0.0008821100000000 ] - [ -0.0016848700000000, -0.0014933100000000, -0.0005082100000000 ]- atom: 1 displacement: [ 0.0046467129670797, 0.0000000000000000, -0.0088548324999163 ] forces: - [ 0.0083909400000000, 0.0152085000000000, 0.0705658600000000 ] - [ 0.0030226200000000, -0.0001307600000000, 0.0015063700000000 ] - [ 0.0006819800000000, -0.0002513700000000, 0.0013338300000000 ] - [ 0.0009650800000000, -0.0002404900000000, 0.0011261100000000 ] - [ -0.0002103000000000, 0.0005205500000000, -0.0004479800000000 ] - [ -0.0001206500000000, -0.0008437500000000, -0.0000940900000000 ] - [ 0.0001497300000000, -0.0016560700000000, -0.0002614400000000 ] - [ -0.0015711500000000, -0.0008958400000000, -0.0008577000000000 ] - [ -0.0012677000000000, -0.0007567900000000, -0.0015312000000000 ] - [ -0.0007653800000000, 0.0002122100000000, -0.0013435400000000 ] - [ -0.0007844000000000, 0.0013333600000000, -0.0017449600000000 ] - [ -0.0009166500000000, 0.0000622100000000, -0.0013327800000000 ] - [ 0.0025552500000000, -0.0004317600000000, -0.0025328400000000 ] - [ -0.0013441700000000, 0.0000795300000000, -0.0008036000000000 ] - [ 0.0009278300000000, 0.0001465700000000, 0.0006887800000000 ] - [ 0.0005355500000000, 0.0002377700000000, 0.0008551200000000 ] - [ 0.0126654500000000, -0.0024965800000000, 0.0110147500000000 ] - [ 0.0065755200000000, 0.0000410500000000, 0.0008792300000000 ] - [ 0.0006200400000000, -0.0003094000000000, -0.0001951500000000 ] - [ 0.0007887200000000, -0.0003760900000000, -0.0002500200000000 ] - [ -0.0017166300000000, 0.0020884900000000, 0.0006832400000000 ] - [ -0.0002925700000000, -0.0001307500000000, 0.0004128000000000 ] - [ -0.0015619200000000, -0.0020096600000000, 0.0009909100000000 ] - [ -0.0005417900000000, -0.0004431100000000, 0.0002946700000000 ] - [ 0.0000951500000000, -0.0009490400000000, -0.0001211500000000 ] - [ -0.0010438600000000, 0.0001250300000000, 0.0004257100000000 ] - [ 0.0003426000000000, 0.0013531600000000, -0.0004336000000000 ] - [ -0.0017037100000000, 0.0010042900000000, 0.0005444700000000 ] - [ 0.0017033000000000, 0.0002282500000000, -0.0024241500000000 ] - [ -0.0009338200000000, 0.0002788000000000, -0.0025265200000000 ] - [ 0.0008418200000000, 0.0003581400000000, -0.0006265300000000 ] - [ 0.0006178500000000, 0.0002187300000000, -0.0005820900000000 ] - [ -0.0186229200000000, 0.0022181500000000, -0.0179211800000000 ] - [ 0.0002066200000000, -0.0000319900000000, -0.0002560400000000 ] - [ -0.0011126400000000, -0.0002485500000000, 0.0008556200000000 ] - [ -0.0008612200000000, -0.0002077400000000, 0.0006440700000000 ] - [ 0.0013585900000000, 0.0014884400000000, -0.0016974300000000 ] - [ 0.0007779400000000, -0.0001606500000000, -0.0010268200000000 ] - [ 0.0014993200000000, -0.0020936400000000, -0.0020326800000000 ] - [ 0.0007082300000000, 0.0000815600000000, -0.0012234400000000 ] - [ 0.0006805100000000, -0.0010314300000000, -0.0001497700000000 ] - [ 0.0010432900000000, 0.0001794000000000, -0.0005694100000000 ] - [ 0.0018090900000000, 0.0037502000000000, -0.0006257300000000 ] - [ 0.0013188800000000, -0.0002535700000000, -0.0002445500000000 ] - [ 0.0018951600000000, -0.0000373300000000, -0.0007755600000000 ] - [ -0.0042348100000000, 0.0007484700000000, -0.0006157000000000 ] - [ -0.0007768300000000, 0.0000049500000000, 0.0005951000000000 ] - [ -0.0011262100000000, 0.0000783800000000, 0.0008238500000000 ] - [ 0.0004257500000000, 0.0015546900000000, -0.0000254600000000 ] - [ 0.0000523700000000, 0.0017624700000000, 0.0001243700000000 ] - [ 0.0010741300000000, 0.0013895900000000, -0.0009529700000000 ] - [ -0.0007193500000000, 0.0011155600000000, -0.0004081400000000 ] - [ 0.0016869800000000, -0.0032809500000000, -0.0027289800000000 ] - [ -0.0006251600000000, 0.0017299000000000, -0.0001071800000000 ] - [ 0.0000141800000000, 0.0025579100000000, -0.0004123600000000 ] - [ -0.0004278400000000, 0.0015721300000000, -0.0000495600000000 ] - [ 0.0018325200000000, -0.0094784800000000, -0.0065096500000000 ] - [ -0.0002028300000000, -0.0014973200000000, -0.0006102600000000 ] - [ -0.0001695600000000, -0.0007872500000000, -0.0002553200000000 ] - [ -0.0000679500000000, -0.0016974400000000, -0.0001736900000000 ] - [ -0.0059716900000000, -0.0037201700000000, 0.0073451400000000 ] - [ 0.0011651500000000, -0.0020272100000000, 0.0001076400000000 ] - [ 0.0000360700000000, -0.0013622400000000, 0.0005033100000000 ] - [ 0.0003971400000000, -0.0013311100000000, 0.0002907400000000 ] - [ -0.0048361400000000, -0.0037958100000000, -0.0548551100000000 ] - [ -0.0034242700000000, 0.0017762000000000, 0.0000570700000000 ] - [ -0.0001011000000000, 0.0006364900000000, -0.0009999500000000 ] - [ -0.0004492200000000, 0.0006241200000000, -0.0007289400000000 ] - [ -0.0006443800000000, -0.0009840800000000, 0.0005799100000000 ] - [ -0.0002856800000000, 0.0006100100000000, 0.0005047300000000 ] - [ -0.0005186500000000, 0.0069709700000000, 0.0000466300000000 ] - [ 0.0003850200000000, 0.0004942200000000, 0.0011591100000000 ] - [ 0.0007019300000000, 0.0032959700000000, 0.0009154300000000 ] - [ 0.0005397600000000, -0.0006079600000000, 0.0007442400000000 ] - [ -0.0002163000000000, -0.0021616900000000, 0.0020567400000000 ] - [ 0.0009766500000000, -0.0006494600000000, 0.0001848400000000 ] - [ -0.0018657200000000, -0.0005148300000000, 0.0021995600000000 ] - [ 0.0019692800000000, -0.0001158000000000, 0.0012906600000000 ] - [ -0.0004330400000000, -0.0006365800000000, -0.0003466300000000 ] - [ 0.0000601500000000, -0.0007214800000000, -0.0005500100000000 ] - [ 0.0013600800000000, 0.0026958200000000, 0.0023687300000000 ] - [ -0.0012245100000000, 0.0001260900000000, 0.0026018000000000 ] - [ 0.0003707800000000, -0.0000990100000000, 0.0008752300000000 ] - [ -0.0002892600000000, 0.0002402100000000, 0.0013777700000000 ] - [ -0.0002101200000000, 0.0001352900000000, -0.0000126400000000 ] - [ 0.0001168400000000, 0.0005371000000000, -0.0004230200000000 ] - [ -0.0006644600000000, 0.0005798100000000, 0.0021273200000000 ] - [ 0.0006751500000000, -0.0012102300000000, 0.0025365400000000 ] - [ 0.0039061700000000, -0.0014435400000000, -0.0068569000000000 ] - [ -0.0011777600000000, -0.0016646700000000, -0.0015967900000000 ] - [ 0.0000677600000000, -0.0004549600000000, -0.0017071100000000 ] - [ -0.0002506300000000, 0.0000944000000000, -0.0010492200000000 ] - [ -0.0021819000000000, 0.0006538000000000, 0.0012660500000000 ] - [ 0.0022739400000000, -0.0008368200000000, -0.0055171200000000 ] - [ -0.0002489100000000, -0.0004299200000000, 0.0005453600000000 ] - [ 0.0005101000000000, -0.0003577000000000, 0.0000735200000000 ] - [ -0.0007708000000000, 0.0013659700000000, -0.0007337800000000 ] - [ -0.0015257500000000, 0.0013997100000000, -0.0001649700000000 ] - [ 0.0014213900000000, -0.0002419900000000, -0.0035746600000000 ] - [ -0.0021118900000000, 0.0001534400000000, -0.0003628700000000 ] - [ 0.0012809400000000, -0.0009560700000000, 0.0009683100000000 ] - [ 0.0011827700000000, 0.0009135200000000, -0.0001662300000000 ] - [ 0.0010469700000000, 0.0013604500000000, -0.0000407400000000 ] - [ 0.0010616400000000, 0.0011082700000000, 0.0000783200000000 ] - [ -0.0064870600000000, -0.0033487600000000, 0.0081237500000000 ] - [ 0.0021727100000000, -0.0011150300000000, -0.0010114500000000 ] - [ 0.0010439300000000, -0.0008139400000000, 0.0001212400000000 ] - [ 0.0011136500000000, -0.0009014700000000, 0.0000925600000000 ] - [ -0.0018391000000000, -0.0011794300000000, 0.0010012100000000 ] - [ -0.0000986300000000, -0.0017782900000000, 0.0005046100000000 ] - [ -0.0017196100000000, -0.0008707700000000, 0.0007694300000000 ] - [ -0.0004304000000000, -0.0004414700000000, 0.0003969800000000 ]- atom: 17 displacement: [ 0.0099999984237349, 0.0000000000000000, 0.0000056147395312 ] forces: - [ 0.0316594300000000, -0.0080214400000000, 0.0037983400000000 ] - [ 0.0132042200000000, 0.0023196400000000, 0.0008648800000000 ] - [ 0.0008039000000000, -0.0002883800000000, 0.0011359500000000 ] - [ 0.0009522000000000, -0.0004034700000000, 0.0010263300000000 ] - [ -0.0025925600000000, 0.0001849300000000, -0.0010151200000000 ] - [ 0.0004769400000000, -0.0006555500000000, -0.0005546200000000 ] - [ -0.0033729500000000, -0.0008418300000000, -0.0012450000000000 ] - [ 0.0006653200000000, -0.0000194600000000, -0.0007376000000000 ] - [ -0.0005513600000000, -0.0005242200000000, -0.0018167000000000 ] - [ -0.0002926400000000, 0.0008844200000000, -0.0003946500000000 ] - [ -0.0004719100000000, 0.0011568300000000, -0.0020548700000000 ] - [ -0.0001753700000000, -0.0005386600000000, 0.0004156200000000 ] - [ 0.0005158800000000, 0.0003713900000000, -0.0002243500000000 ] - [ -0.0004498200000000, 0.0007900800000000, 0.0022251100000000 ] - [ 0.0007823900000000, 0.0001423900000000, 0.0008791600000000 ] - [ 0.0007254800000000, 0.0000396300000000, 0.0010970400000000 ] - [ -0.2252778500000000, 0.0870136100000000, 0.0785275200000000 ] - [ 0.0067034600000000, -0.0006488900000000, -0.0003879300000000 ] - [ -0.0000335700000000, -0.0004560300000000, -0.0002025700000000 ] - [ 0.0012145600000000, -0.0005354700000000, -0.0004461900000000 ] - [ -0.0010577200000000, -0.0015275600000000, 0.0014754500000000 ] - [ 0.0007003800000000, 0.0009323700000000, -0.0009802900000000 ] - [ -0.0010559500000000, 0.0004161500000000, 0.0007870800000000 ] - [ 0.0007054000000000, -0.0022585200000000, -0.0004034500000000 ] - [ 0.0001717300000000, -0.0001981300000000, 0.0001679800000000 ] - [ -0.0021799200000000, 0.0006453100000000, 0.0004771200000000 ] - [ 0.0004282300000000, 0.0005364800000000, 0.0000801800000000 ] - [ -0.0032885200000000, -0.0003895500000000, 0.0011807000000000 ] - [ 0.0018257600000000, 0.0004024900000000, -0.0031018300000000 ] - [ 0.0011786400000000, 0.0006225700000000, 0.0010539800000000 ] - [ 0.0006742300000000, 0.0001812100000000, -0.0006252500000000 ] - [ 0.0007673700000000, 0.0001694300000000, -0.0002412300000000 ] - [ 0.0090627500000000, -0.0018435300000000, -0.0216673500000000 ] - [ 0.0025425400000000, 0.0001221500000000, 0.0016627300000000 ] - [ -0.0011211200000000, -0.0003378700000000, 0.0004761600000000 ] - [ -0.0007543700000000, -0.0002795900000000, 0.0008610200000000 ] - [ 0.0006685200000000, -0.0003204200000000, -0.0003363200000000 ] - [ 0.0012765800000000, -0.0002574800000000, -0.0015517200000000 ] - [ 0.0006207400000000, 0.0002980500000000, -0.0004644600000000 ] - [ 0.0012504100000000, -0.0002875400000000, -0.0014167600000000 ] - [ 0.0014878300000000, -0.0008507700000000, -0.0009284900000000 ] - [ 0.0009549700000000, 0.0017084600000000, -0.0000070100000000 ] - [ 0.0023412100000000, 0.0019282600000000, -0.0014415300000000 ] - [ 0.0030979500000000, -0.0057001000000000, 0.0020452000000000 ] - [ -0.0021418800000000, 0.0015669800000000, -0.0043767300000000 ] - [ 0.0003973100000000, 0.0002368000000000, 0.0025511200000000 ] - [ -0.0011695900000000, -0.0001008700000000, 0.0004693700000000 ] - [ -0.0007839500000000, 0.0000786900000000, 0.0009228500000000 ] - [ 0.0001966100000000, 0.0014524600000000, -0.0000320900000000 ] - [ 0.0002827500000000, 0.0013630100000000, 0.0003907800000000 ] - [ 0.0001566700000000, 0.0018876000000000, -0.0026628200000000 ] - [ 0.0004493900000000, 0.0017352500000000, 0.0013567800000000 ] - [ 0.0013933100000000, 0.0000803000000000, -0.0012392300000000 ] - [ -0.0012566900000000, 0.0060132000000000, 0.0019902500000000 ] - [ 0.0001685800000000, 0.0020840900000000, -0.0004259100000000 ] - [ -0.0008647900000000, 0.0001379600000000, 0.0004554800000000 ] - [ -0.0009694400000000, 0.0004653000000000, 0.0020972100000000 ] - [ 0.0016802600000000, -0.0019050200000000, -0.0017669800000000 ] - [ -0.0005166300000000, -0.0018397700000000, -0.0000581100000000 ] - [ 0.0000968800000000, -0.0015211700000000, -0.0003503700000000 ] - [ -0.0008347900000000, -0.0149670300000000, -0.0048563700000000 ] - [ 0.0026054100000000, 0.0002008700000000, 0.0008161300000000 ] - [ -0.0003289100000000, 0.0002758400000000, 0.0002859300000000 ] - [ 0.0007938400000000, -0.0021109000000000, 0.0002468800000000 ] - [ 0.1534087300000000, -0.0595822000000000, -0.0478444900000000 ] - [ -0.0078571600000000, -0.0005590900000000, -0.0037338300000000 ] - [ 0.0000006800000000, 0.0003656100000000, -0.0007464700000000 ] - [ -0.0007027800000000, 0.0011453800000000, -0.0006711500000000 ] - [ 0.0015213900000000, 0.0013607200000000, 0.0002520100000000 ] - [ -0.0013516000000000, 0.0002863400000000, 0.0009986600000000 ] - [ 0.0020066900000000, -0.0016195200000000, 0.0008231500000000 ] - [ -0.0018743800000000, 0.0015386300000000, 0.0011981700000000 ] - [ -0.0007619200000000, 0.0009840100000000, 0.0014761000000000 ] - [ 0.0010001800000000, -0.0032266200000000, -0.0002574700000000 ] - [ -0.0008659400000000, -0.0015452700000000, 0.0019485300000000 ] - [ 0.0015762500000000, 0.0017677900000000, -0.0032887400000000 ] - [ -0.0008774500000000, -0.0012486300000000, 0.0027271800000000 ] - [ -0.0004714100000000, -0.0011557200000000, -0.0027204000000000 ] - [ -0.0001596300000000, -0.0004617400000000, -0.0003845000000000 ] - [ -0.0002831500000000, -0.0004728400000000, -0.0008375200000000 ] - [ 0.0024881300000000, 0.0022434100000000, 0.0038765000000000 ] - [ -0.0011218900000000, -0.0002970200000000, 0.0001484900000000 ] - [ 0.0007489400000000, 0.0003024300000000, 0.0011083800000000 ] - [ -0.0005596200000000, 0.0005042300000000, 0.0004898800000000 ] - [ -0.0003102300000000, 0.0003770900000000, -0.0008728900000000 ] - [ 0.0001961100000000, 0.0006015900000000, -0.0002875800000000 ] - [ -0.0008429000000000, 0.0004223700000000, -0.0020384600000000 ] - [ 0.0011678700000000, -0.0015015200000000, 0.0027137800000000 ] - [ -0.0045303500000000, 0.0031199600000000, -0.0017578900000000 ] - [ 0.0049759500000000, -0.0049313900000000, 0.0003946500000000 ] - [ -0.0006493600000000, -0.0006392700000000, -0.0009889500000000 ] - [ 0.0008667100000000, 0.0013119900000000, -0.0004650600000000 ] - [ 0.0083232700000000, -0.0023308900000000, -0.0011587100000000 ] - [ -0.0039055000000000, -0.0038440800000000, -0.0022425900000000 ] - [ 0.0004737100000000, -0.0006862800000000, 0.0009176800000000 ] - [ -0.0003209000000000, 0.0002438700000000, 0.0003566400000000 ] - [ 0.0000051300000000, 0.0038620500000000, -0.0001799900000000 ] - [ -0.0020825900000000, 0.0005605700000000, -0.0001294300000000 ] - [ 0.0057516800000000, -0.0034474700000000, -0.0008962400000000 ] - [ -0.0039478200000000, 0.0018119600000000, -0.0003740100000000 ] - [ 0.0031279500000000, 0.0027454600000000, -0.0058950300000000 ] - [ -0.0006345000000000, 0.0000663100000000, 0.0018979000000000 ] - [ 0.0012691200000000, 0.0010882300000000, -0.0001127100000000 ] - [ 0.0007989900000000, 0.0014074500000000, 0.0002051500000000 ] - [ -0.0046527000000000, -0.0020510100000000, 0.0030137400000000 ] - [ 0.0069884700000000, -0.0023022600000000, -0.0011370000000000 ] - [ 0.0007756200000000, -0.0006608500000000, 0.0002048100000000 ] - [ 0.0013736700000000, -0.0007508500000000, -0.0000191600000000 ] - [ -0.0009381600000000, -0.0013932500000000, 0.0010088800000000 ] - [ -0.0012432500000000, -0.0009011600000000, -0.0008466300000000 ] - [ -0.0007319300000000, -0.0003836100000000, 0.0010077400000000 ] - [ -0.0013058300000000, -0.0009398700000000, -0.0006875400000000 ]- atom: 17 displacement: [ -0.0099999984237349, 0.0000000000000000, -0.0000056147395312 ] forces: - [ -0.0306978500000000, 0.0077480500000000, -0.0018513200000000 ] - [ -0.0115308300000000, -0.0027222600000000, 0.0011281300000000 ] - [ 0.0007413900000000, -0.0001423400000000, 0.0008771800000000 ] - [ 0.0005899800000000, -0.0000278900000000, 0.0009864200000000 ] - [ 0.0010443200000000, -0.0006191400000000, -0.0009941000000000 ] - [ -0.0020251700000000, 0.0002312900000000, -0.0014629100000000 ] - [ 0.0018226100000000, 0.0004256300000000, -0.0007516100000000 ] - [ -0.0022070300000000, -0.0004177600000000, -0.0012744400000000 ] - [ -0.0009862200000000, 0.0009545900000000, -0.0001978000000000 ] - [ -0.0012569500000000, -0.0004547800000000, -0.0016206800000000 ] - [ -0.0010670600000000, -0.0007251100000000, 0.0000384600000000 ] - [ -0.0013696800000000, 0.0009655800000000, -0.0024253900000000 ] - [ 0.0010293300000000, 0.0000625900000000, 0.0022427900000000 ] - [ 0.0019842000000000, -0.0003547300000000, -0.0002114200000000 ] - [ 0.0007631700000000, 0.0002876000000000, 0.0011354700000000 ] - [ 0.0008177700000000, 0.0003913000000000, 0.0009144900000000 ] - [ 0.2344556700000000, -0.0927139800000000, -0.0834079300000000 ] - [ -0.0052521500000000, 0.0000093600000000, -0.0004158200000000 ] - [ 0.0014741400000000, -0.0001752300000000, -0.0006061200000000 ] - [ 0.0002314100000000, -0.0000971400000000, -0.0003654600000000 ] - [ -0.0003823400000000, 0.0008983100000000, -0.0006619900000000 ] - [ -0.0021501100000000, -0.0015649000000000, 0.0017921700000000 ] - [ -0.0003815500000000, -0.0010472700000000, 0.0000244000000000 ] - [ -0.0021445000000000, 0.0016127200000000, 0.0012131300000000 ] - [ -0.0016157000000000, 0.0008328900000000, 0.0006449700000000 ] - [ 0.0007303000000000, -0.0000133200000000, 0.0003325500000000 ] - [ -0.0018713300000000, 0.0000936200000000, 0.0007333000000000 ] - [ 0.0018300800000000, 0.0010274800000000, -0.0003796500000000 ] - [ -0.0003867200000000, 0.0002329400000000, 0.0022944200000000 ] - [ 0.0002730200000000, 0.0000135400000000, -0.0018626100000000 ] - [ 0.0007714100000000, 0.0004514700000000, -0.0001879000000000 ] - [ 0.0006760100000000, 0.0004617000000000, -0.0005685500000000 ] - [ -0.0109791300000000, 0.0015565000000000, 0.0233495300000000 ] - [ -0.0044883500000000, -0.0004410500000000, -0.0001618000000000 ] - [ -0.0008282600000000, 0.0000206700000000, 0.0010077800000000 ] - [ -0.0011971000000000, -0.0000379100000000, 0.0006255000000000 ] - [ 0.0012846300000000, 0.0000036100000000, -0.0011481800000000 ] - [ 0.0006721200000000, -0.0000591700000000, 0.0000609900000000 ] - [ 0.0013308300000000, -0.0006154800000000, -0.0010182400000000 ] - [ 0.0007014000000000, -0.0000325100000000, -0.0000742000000000 ] - [ 0.0004709100000000, 0.0011696600000000, -0.0005543400000000 ] - [ 0.0009929900000000, -0.0013891600000000, -0.0014804200000000 ] - [ -0.0003785500000000, -0.0016190500000000, -0.0000417000000000 ] - [ -0.0011502600000000, 0.0059874300000000, -0.0035227200000000 ] - [ 0.0001649100000000, -0.0012470300000000, 0.0058967900000000 ] - [ -0.0023508400000000, 0.0000822600000000, -0.0010751400000000 ] - [ -0.0007828000000000, 0.0004182400000000, 0.0010162100000000 ] - [ -0.0011656400000000, 0.0002386200000000, 0.0005630900000000 ] - [ 0.0002649000000000, 0.0016193900000000, 0.0004328800000000 ] - [ 0.0001792300000000, 0.0017108400000000, 0.0000092700000000 ] - [ 0.0003009500000000, 0.0011920900000000, 0.0030524600000000 ] - [ 0.0000154800000000, 0.0013327300000000, -0.0009566400000000 ] - [ -0.0018468400000000, 0.0029984700000000, 0.0008426600000000 ] - [ 0.0007827200000000, -0.0029362000000000, -0.0023923100000000 ] - [ -0.0006288200000000, 0.0009883400000000, 0.0000253500000000 ] - [ 0.0003985800000000, 0.0029317900000000, -0.0008540900000000 ] - [ 0.0005246700000000, -0.0035333500000000, -0.0024863200000000 ] - [ -0.0021393200000000, -0.0011683800000000, 0.0013609500000000 ] - [ 0.0000566500000000, -0.0012330000000000, -0.0003415500000000 ] - [ -0.0005600600000000, -0.0015498600000000, -0.0000510300000000 ] - [ 0.0014104500000000, 0.0118421100000000, 0.0052536100000000 ] - [ -0.0021414700000000, -0.0032562400000000, -0.0004062800000000 ] - [ 0.0007891900000000, -0.0033359800000000, 0.0001138100000000 ] - [ -0.0003314900000000, -0.0009653400000000, 0.0001548700000000 ] - [ -0.1616954300000000, 0.0660188600000000, 0.0504930700000000 ] - [ 0.0073904900000000, 0.0018883900000000, 0.0023867400000000 ] - [ -0.0004538200000000, 0.0009695600000000, -0.0005711000000000 ] - [ 0.0002539300000000, 0.0001972700000000, -0.0006460000000000 ] - [ -0.0010798200000000, -0.0000208200000000, 0.0010600800000000 ] - [ 0.0018058500000000, 0.0010519300000000, 0.0003214700000000 ] - [ -0.0015678800000000, 0.0029491000000000, 0.0004834700000000 ] - [ 0.0023182100000000, -0.0001917400000000, 0.0001249200000000 ] - [ 0.0012012300000000, -0.0023260800000000, -0.0001590200000000 ] - [ -0.0005451100000000, 0.0018889300000000, 0.0015747700000000 ] - [ 0.0013085200000000, 0.0002068800000000, -0.0006329600000000 ] - [ -0.0011102700000000, -0.0031059300000000, 0.0045983000000000 ] - [ 0.0004278300000000, -0.0001093400000000, -0.0040617600000000 ] - [ 0.0000190900000000, -0.0001827900000000, 0.0014047500000000 ] - [ -0.0002894500000000, -0.0008773900000000, -0.0009332800000000 ] - [ -0.0001666900000000, -0.0008672100000000, -0.0004782200000000 ] - [ -0.0023887000000000, -0.0016862500000000, -0.0024585800000000 ] - [ 0.0012172100000000, 0.0008459600000000, 0.0012404500000000 ] - [ -0.0006518300000000, 0.0002505900000000, 0.0002894400000000 ] - [ 0.0006556700000000, 0.0000521100000000, 0.0009010500000000 ] - [ 0.0002134000000000, 0.0001767500000000, -0.0005207400000000 ] - [ -0.0002925300000000, -0.0000467300000000, -0.0011024500000000 ] - [ 0.0007404300000000, 0.0001355500000000, 0.0006364600000000 ] - [ -0.0012629400000000, 0.0020556400000000, -0.0040926400000000 ] - [ 0.0044360400000000, -0.0036997900000000, 0.0003643400000000 ] - [ -0.0049708100000000, 0.0045056700000000, -0.0018219100000000 ] - [ 0.0005479800000000, 0.0000877400000000, -0.0004052400000000 ] - [ -0.0009549700000000, -0.0018638400000000, -0.0009281700000000 ] - [ -0.0079689100000000, 0.0015306200000000, 0.0022418300000000 ] - [ 0.0040066200000000, 0.0033180400000000, 0.0036521400000000 ] - [ -0.0003732700000000, 0.0001317000000000, 0.0004750100000000 ] - [ 0.0004151800000000, -0.0007998400000000, 0.0010356300000000 ] - [ -0.0021245800000000, -0.0019026800000000, 0.0000689200000000 ] - [ -0.0000356600000000, 0.0013695400000000, 0.0000178100000000 ] - [ -0.0079321500000000, 0.0052919100000000, 0.0008193400000000 ] - [ 0.0018237900000000, 0.0001355500000000, 0.0002603900000000 ] - [ -0.0010547700000000, -0.0007991900000000, 0.0059951200000000 ] - [ 0.0027589200000000, 0.0018627000000000, -0.0017745800000000 ] - [ 0.0008490000000000, 0.0008466200000000, 0.0002210500000000 ] - [ 0.0013213900000000, 0.0005316900000000, -0.0000941300000000 ] - [ 0.0067686300000000, 0.0001178200000000, -0.0029269500000000 ] - [ -0.0046735500000000, 0.0003441400000000, 0.0015099500000000 ] - [ 0.0013416400000000, -0.0012751800000000, -0.0000950500000000 ] - [ 0.0007480700000000, -0.0011836900000000, 0.0001299800000000 ] - [ -0.0011812000000000, -0.0005406300000000, -0.0011202900000000 ] - [ -0.0008769500000000, -0.0010401800000000, 0.0007395300000000 ] - [ -0.0013836500000000, -0.0015476100000000, -0.0011146100000000 ] - [ -0.0008154900000000, -0.0009921600000000, 0.0005787200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0034523100000000, -0.0086616100000000, 0.0012080500000000 ] - [ 0.0010721700000000, -0.0038686400000000, 0.0007698400000000 ] - [ 0.0010821100000000, 0.0012990400000000, 0.0011613500000000 ] - [ 0.0007071600000000, 0.0009660600000000, 0.0010393900000000 ] - [ -0.0014888700000000, 0.0018229300000000, -0.0032961100000000 ] - [ -0.0005708800000000, 0.0000631100000000, -0.0010453100000000 ] - [ 0.0002572900000000, 0.0028296400000000, 0.0022270600000000 ] - [ -0.0012222600000000, -0.0002582200000000, -0.0010343300000000 ] - [ -0.0015806800000000, 0.0010770200000000, 0.0000076500000000 ] - [ 0.0002985400000000, 0.0010544700000000, -0.0002316300000000 ] - [ -0.0000265000000000, 0.0002284400000000, -0.0017886800000000 ] - [ -0.0018870700000000, 0.0003549700000000, -0.0023650200000000 ] - [ 0.0007057200000000, -0.0010226500000000, 0.0008694900000000 ] - [ 0.0011710800000000, -0.0013320100000000, 0.0011719100000000 ] - [ 0.0007372900000000, 0.0010670900000000, 0.0010351300000000 ] - [ 0.0007321600000000, 0.0011620100000000, 0.0008771000000000 ] - [ 0.0915709500000000, -0.1068644100000000, -0.0432770800000000 ] - [ 0.0003981100000000, -0.0014544500000000, -0.0003499600000000 ] - [ 0.0005831400000000, 0.0022480000000000, -0.0003272600000000 ] - [ 0.0005031400000000, 0.0006700600000000, -0.0003623800000000 ] - [ -0.0014574800000000, 0.0001588300000000, -0.0006443400000000 ] - [ 0.0012227200000000, 0.0009077600000000, -0.0013314000000000 ] - [ 0.0004865200000000, 0.0001675200000000, 0.0009006100000000 ] - [ -0.0019668900000000, 0.0009056900000000, 0.0010882900000000 ] - [ -0.0012386500000000, 0.0008240600000000, 0.0006398800000000 ] - [ -0.0003927700000000, 0.0017737100000000, 0.0014134800000000 ] - [ -0.0005026000000000, 0.0000401100000000, 0.0001385300000000 ] - [ -0.0014253900000000, 0.0011707300000000, -0.0023662000000000 ] - [ 0.0006371100000000, -0.0011798800000000, -0.0005207500000000 ] - [ 0.0004173900000000, -0.0008217000000000, -0.0005578200000000 ] - [ 0.0008577700000000, 0.0013041900000000, -0.0004459200000000 ] - [ 0.0008673200000000, 0.0012053600000000, -0.0004845400000000 ] - [ -0.0001092000000000, -0.0109589500000000, -0.0007574300000000 ] - [ -0.0016345900000000, -0.0014278600000000, 0.0011539200000000 ] - [ -0.0008448800000000, 0.0018321300000000, 0.0005036400000000 ] - [ -0.0009089400000000, 0.0008149900000000, 0.0005798600000000 ] - [ 0.0007661200000000, -0.0001311600000000, -0.0014775900000000 ] - [ 0.0013181300000000, 0.0000560100000000, -0.0005657800000000 ] - [ 0.0013636900000000, 0.0002559600000000, 0.0004281700000000 ] - [ 0.0008166300000000, 0.0000659200000000, -0.0006976300000000 ] - [ -0.0003670500000000, 0.0012229200000000, -0.0007193500000000 ] - [ 0.0019537700000000, 0.0023257400000000, 0.0000819200000000 ] - [ 0.0034691500000000, -0.0001545200000000, -0.0009773800000000 ] - [ -0.0037772200000000, 0.0047826500000000, -0.0036326300000000 ] - [ 0.0001762900000000, -0.0030299500000000, -0.0025795400000000 ] - [ -0.0011052600000000, -0.0007554100000000, 0.0003656600000000 ] - [ -0.0011161200000000, 0.0014715200000000, 0.0011571900000000 ] - [ -0.0009937800000000, 0.0009808900000000, 0.0008678600000000 ] - [ 0.0001565200000000, 0.0028398500000000, 0.0001325900000000 ] - [ 0.0001354100000000, 0.0025866400000000, 0.0001805800000000 ] - [ 0.0003988500000000, -0.0005492400000000, 0.0018038300000000 ] - [ 0.0004982700000000, 0.0002979800000000, 0.0001511400000000 ] - [ -0.0014309700000000, 0.0008241200000000, 0.0004453300000000 ] - [ 0.0021374600000000, 0.0022971800000000, 0.0029963800000000 ] - [ -0.0000089200000000, 0.0025502800000000, -0.0003228300000000 ] - [ -0.0002637300000000, 0.0038404500000000, -0.0008385700000000 ] - [ 0.0013822600000000, -0.0029484900000000, 0.0018108000000000 ] - [ -0.0017288800000000, -0.0024822900000000, 0.0005329000000000 ] - [ -0.0005814100000000, 0.0001065500000000, -0.0006123700000000 ] - [ -0.0000524700000000, -0.0002477800000000, -0.0002808700000000 ] - [ -0.0185482100000000, 0.0235606300000000, 0.0128051000000000 ] - [ 0.0003230500000000, -0.0026335000000000, 0.0001300900000000 ] - [ 0.0002263500000000, 0.0038893700000000, 0.0002071700000000 ] - [ -0.0000160100000000, -0.0003500400000000, 0.0002562800000000 ] - [ -0.0630322100000000, 0.0781103700000000, 0.0259069800000000 ] - [ -0.0001507600000000, 0.0023181100000000, -0.0010489100000000 ] - [ -0.0005493600000000, -0.0032444000000000, -0.0006884500000000 ] - [ -0.0001017100000000, -0.0008584400000000, -0.0006272900000000 ] - [ 0.0015282400000000, -0.0007693100000000, 0.0025683700000000 ] - [ -0.0007473000000000, -0.0005368900000000, 0.0008906000000000 ] - [ -0.0026760400000000, 0.0003657900000000, -0.0021931800000000 ] - [ 0.0014136300000000, 0.0008042900000000, 0.0002780800000000 ] - [ 0.0021496800000000, -0.0012893100000000, -0.0001151800000000 ] - [ -0.0011013100000000, -0.0029812600000000, -0.0006032600000000 ] - [ -0.0007823700000000, -0.0015249000000000, 0.0013546900000000 ] - [ 0.0011275000000000, -0.0036409900000000, 0.0043668700000000 ] - [ -0.0003465100000000, 0.0028332100000000, 0.0000460500000000 ] - [ -0.0002821900000000, 0.0011392800000000, -0.0006249300000000 ] - [ -0.0002060900000000, -0.0022581600000000, -0.0008887700000000 ] - [ -0.0002327800000000, -0.0020284600000000, -0.0005978900000000 ] - [ 0.0002255200000000, 0.0016581600000000, -0.0040708800000000 ] - [ -0.0001058600000000, 0.0011918000000000, 0.0004835400000000 ] - [ -0.0002645700000000, -0.0013500100000000, 0.0016514200000000 ] - [ 0.0002809800000000, -0.0007642500000000, 0.0007135000000000 ] - [ -0.0001028500000000, -0.0008507500000000, -0.0007359800000000 ] - [ 0.0000134100000000, -0.0011645600000000, -0.0011401100000000 ] - [ 0.0001120700000000, 0.0015645200000000, -0.0009599300000000 ] - [ -0.0004196400000000, 0.0019251300000000, -0.0003444900000000 ] - [ 0.0022006000000000, 0.0001276300000000, 0.0001924900000000 ] - [ -0.0048981900000000, 0.0027846000000000, 0.0022601100000000 ] - [ -0.0004746400000000, -0.0014013500000000, -0.0007992000000000 ] - [ 0.0006690100000000, -0.0032892200000000, -0.0010328100000000 ] - [ -0.0015349700000000, 0.0079220900000000, 0.0018828300000000 ] - [ -0.0003228500000000, 0.0016702500000000, 0.0010080900000000 ] - [ -0.0002719600000000, -0.0024147300000000, 0.0010601300000000 ] - [ 0.0003006300000000, -0.0015611700000000, 0.0008971300000000 ] - [ -0.0008065800000000, -0.0057699400000000, -0.0000983700000000 ] - [ -0.0015301200000000, 0.0001789400000000, -0.0000433400000000 ] - [ -0.0042962600000000, -0.0007408600000000, 0.0010533600000000 ] - [ 0.0004502600000000, 0.0016662600000000, -0.0000133800000000 ] - [ 0.0026520100000000, 0.0038652400000000, 0.0037114200000000 ] - [ 0.0007595600000000, 0.0028045200000000, 0.0001313100000000 ] - [ 0.0008208400000000, -0.0009386000000000, -0.0002220200000000 ] - [ 0.0012368700000000, -0.0003901900000000, 0.0000051500000000 ] - [ 0.0014638500000000, 0.0011283400000000, -0.0004950300000000 ] - [ 0.0010335200000000, 0.0076781500000000, 0.0002436600000000 ] - [ 0.0011265300000000, -0.0025237600000000, 0.0000026500000000 ] - [ 0.0009705900000000, -0.0032465200000000, -0.0000259300000000 ] - [ -0.0010511200000000, -0.0009749600000000, 0.0004390200000000 ] - [ -0.0010520700000000, -0.0008321000000000, -0.0003531200000000 ] - [ -0.0007842100000000, -0.0017556100000000, -0.0009480900000000 ] - [ -0.0011404200000000, -0.0014058400000000, 0.0002756200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0051493000000000, 0.0081592800000000, 0.0008180500000000 ] - [ 0.0004458000000000, 0.0034308800000000, 0.0012525900000000 ] - [ 0.0004545800000000, -0.0017350300000000, 0.0008476600000000 ] - [ 0.0008404300000000, -0.0013978200000000, 0.0009742100000000 ] - [ -0.0000657300000000, -0.0022508100000000, 0.0012708100000000 ] - [ -0.0009678500000000, -0.0005001700000000, -0.0009647500000000 ] - [ -0.0018064100000000, -0.0032815900000000, -0.0042732900000000 ] - [ -0.0003168900000000, -0.0001675100000000, -0.0009775900000000 ] - [ 0.0000326800000000, -0.0006495400000000, -0.0020140400000000 ] - [ -0.0018422800000000, -0.0006292300000000, -0.0017796000000000 ] - [ -0.0015238100000000, 0.0002139200000000, -0.0002139600000000 ] - [ 0.0003499700000000, 0.0000846000000000, 0.0003622100000000 ] - [ 0.0008404500000000, 0.0014568000000000, 0.0011423000000000 ] - [ 0.0003711600000000, 0.0017593300000000, 0.0008317000000000 ] - [ 0.0008075100000000, -0.0006376800000000, 0.0009782800000000 ] - [ 0.0008128500000000, -0.0007317200000000, 0.0011378900000000 ] - [ -0.0881185500000000, 0.1057559300000000, 0.0416887200000000 ] - [ 0.0010565500000000, 0.0008256200000000, -0.0004610300000000 ] - [ 0.0008639900000000, -0.0028834600000000, -0.0004848800000000 ] - [ 0.0009418700000000, -0.0013040600000000, -0.0004498500000000 ] - [ 0.0000042800000000, -0.0008015200000000, 0.0014569700000000 ] - [ -0.0026508100000000, -0.0015352400000000, 0.0021252100000000 ] - [ -0.0019396100000000, -0.0007931000000000, -0.0000958200000000 ] - [ 0.0005304500000000, -0.0015373900000000, -0.0002801700000000 ] - [ -0.0002073700000000, -0.0001975100000000, 0.0001729000000000 ] - [ -0.0010500700000000, -0.0011456600000000, -0.0005953500000000 ] - [ -0.0009464100000000, 0.0006033000000000, 0.0006769800000000 ] - [ -0.0000116300000000, -0.0005271400000000, 0.0032029900000000 ] - [ 0.0008068000000000, 0.0018089900000000, -0.0002998800000000 ] - [ 0.0010267200000000, 0.0014536200000000, -0.0002546000000000 ] - [ 0.0005881200000000, -0.0006711500000000, -0.0003662300000000 ] - [ 0.0005751300000000, -0.0005741700000000, -0.0003258300000000 ] - [ -0.0016713100000000, 0.0106268900000000, 0.0020574300000000 ] - [ -0.0003260400000000, 0.0011087600000000, 0.0003338300000000 ] - [ -0.0011087400000000, -0.0021542300000000, 0.0009882400000000 ] - [ -0.0010408300000000, -0.0011335200000000, 0.0009075100000000 ] - [ 0.0011835800000000, -0.0001940400000000, -0.0000130800000000 ] - [ 0.0006364200000000, -0.0003794100000000, -0.0009249400000000 ] - [ 0.0005820800000000, -0.0005687500000000, -0.0019244600000000 ] - [ 0.0011347300000000, -0.0003778300000000, -0.0007884700000000 ] - [ 0.0023084800000000, -0.0009096900000000, -0.0007659000000000 ] - [ 0.0000014100000000, -0.0020026000000000, -0.0015593000000000 ] - [ -0.0015439200000000, 0.0004891500000000, -0.0005099600000000 ] - [ 0.0057785500000000, -0.0044946300000000, 0.0021672900000000 ] - [ -0.0021406700000000, 0.0033344200000000, 0.0040931600000000 ] - [ -0.0008419500000000, 0.0010722800000000, 0.0011255900000000 ] - [ -0.0008340300000000, -0.0011567500000000, 0.0003244600000000 ] - [ -0.0009572600000000, -0.0006630200000000, 0.0006183300000000 ] - [ 0.0003049100000000, 0.0002279400000000, 0.0002666900000000 ] - [ 0.0003264100000000, 0.0004812000000000, 0.0002202200000000 ] - [ 0.0000627600000000, 0.0036351200000000, -0.0014140100000000 ] - [ -0.0000374400000000, 0.0027822900000000, 0.0002498000000000 ] - [ 0.0009682500000000, 0.0022276400000000, -0.0008482400000000 ] - [ -0.0025934600000000, 0.0007588600000000, -0.0033789400000000 ] - [ -0.0004551900000000, 0.0005253800000000, -0.0000760000000000 ] - [ -0.0001963800000000, -0.0007704700000000, 0.0004437400000000 ] - [ -0.0018512100000000, -0.0000956800000000, -0.0022128500000000 ] - [ 0.0012785200000000, -0.0005795500000000, -0.0009411700000000 ] - [ 0.0001174000000000, -0.0031826500000000, 0.0002095000000000 ] - [ -0.0004061000000000, -0.0028255000000000, -0.0001196500000000 ] - [ 0.0186979200000000, -0.0262412000000000, -0.0121976400000000 ] - [ 0.0001427100000000, -0.0004476300000000, 0.0002697400000000 ] - [ 0.0002403800000000, -0.0069970100000000, 0.0001934000000000 ] - [ 0.0004795400000000, -0.0027204400000000, 0.0001450600000000 ] - [ 0.0603705500000000, -0.0764739500000000, -0.0263191500000000 ] - [ -0.0003001400000000, -0.0009641600000000, -0.0002616400000000 ] - [ 0.0001057300000000, 0.0045994500000000, -0.0006276500000000 ] - [ -0.0003506700000000, 0.0021996200000000, -0.0006904900000000 ] - [ -0.0010683600000000, 0.0021160200000000, -0.0012434900000000 ] - [ 0.0011863800000000, 0.0018793000000000, 0.0004278200000000 ] - [ 0.0031515500000000, 0.0009520400000000, 0.0035364000000000 ] - [ -0.0009725900000000, 0.0005302000000000, 0.0010415500000000 ] - [ -0.0016869500000000, -0.0000358500000000, 0.0014278400000000 ] - [ 0.0015467300000000, 0.0016535600000000, 0.0019090800000000 ] - [ 0.0012421200000000, 0.0001800000000000, -0.0000465400000000 ] - [ -0.0006843300000000, 0.0023043100000000, -0.0030748400000000 ] - [ -0.0001054900000000, -0.0041981700000000, -0.0013660300000000 ] - [ -0.0001622500000000, -0.0024863600000000, -0.0006885100000000 ] - [ -0.0002434200000000, 0.0009217400000000, -0.0004245300000000 ] - [ -0.0002183900000000, 0.0006917500000000, -0.0007193800000000 ] - [ -0.0001236900000000, -0.0010640900000000, 0.0054611000000000 ] - [ 0.0002006000000000, -0.0006288100000000, 0.0009110200000000 ] - [ 0.0003615000000000, 0.0019063700000000, -0.0002693000000000 ] - [ -0.0001852100000000, 0.0013173200000000, 0.0006797100000000 ] - [ 0.0000061500000000, 0.0014085900000000, -0.0006566300000000 ] - [ -0.0001103400000000, 0.0017221600000000, -0.0002553700000000 ] - [ -0.0002076100000000, -0.0010222600000000, -0.0004311400000000 ] - [ 0.0003282300000000, -0.0014020400000000, -0.0010240700000000 ] - [ -0.0023047500000000, -0.0006504000000000, -0.0015874700000000 ] - [ 0.0050003400000000, -0.0029464800000000, -0.0037306200000000 ] - [ 0.0003831800000000, 0.0008479500000000, -0.0005918900000000 ] - [ -0.0007757900000000, 0.0027470000000000, -0.0003572300000000 ] - [ 0.0018169800000000, -0.0086049500000000, -0.0006724200000000 ] - [ 0.0004086600000000, -0.0022564700000000, 0.0003739100000000 ] - [ 0.0003665400000000, 0.0018591500000000, 0.0003373900000000 ] - [ -0.0002019900000000, 0.0010125100000000, 0.0004983700000000 ] - [ -0.0013103300000000, 0.0076924700000000, -0.0000116300000000 ] - [ -0.0005944200000000, 0.0017634000000000, -0.0000675500000000 ] - [ 0.0020106600000000, 0.0023172900000000, -0.0010801500000000 ] - [ -0.0025783300000000, 0.0002564100000000, -0.0000971900000000 ] - [ -0.0005373300000000, -0.0019031900000000, -0.0036305100000000 ] - [ 0.0013576900000000, -0.0008649600000000, -0.0000198400000000 ] - [ 0.0013017700000000, 0.0028788500000000, 0.0003371200000000 ] - [ 0.0008815400000000, 0.0023265900000000, 0.0001055100000000 ] - [ 0.0006208800000000, -0.0030769700000000, 0.0006160200000000 ] - [ 0.0010952700000000, -0.0096236100000000, -0.0001549600000000 ] - [ 0.0009960400000000, 0.0005905400000000, 0.0001059100000000 ] - [ 0.0011459800000000, 0.0013140200000000, 0.0001325000000000 ] - [ -0.0010683500000000, -0.0009485300000000, -0.0005440400000000 ] - [ -0.0010682400000000, -0.0010950000000000, 0.0002418100000000 ] - [ -0.0013381000000000, -0.0001827400000000, 0.0008459600000000 ] - [ -0.0009787400000000, -0.0005356900000000, -0.0003867100000000 ]- atom: 17 displacement: [ -0.0046467129670797, 0.0000000000000000, 0.0088548324999163 ] forces: - [ -0.0050587000000000, 0.0021007800000000, -0.0072306800000000 ] - [ -0.0072960000000000, -0.0020862300000000, -0.0014446800000000 ] - [ 0.0006545700000000, -0.0001427300000000, 0.0006839100000000 ] - [ 0.0006038300000000, -0.0000447400000000, 0.0007980700000000 ] - [ 0.0005140000000000, -0.0012226200000000, -0.0013468000000000 ] - [ -0.0014412400000000, -0.0000845700000000, -0.0011516500000000 ] - [ 0.0012202800000000, 0.0026906500000000, -0.0007394500000000 ] - [ -0.0017081700000000, -0.0000859600000000, -0.0012775700000000 ] - [ -0.0012807100000000, 0.0009710400000000, -0.0003231900000000 ] - [ -0.0003753800000000, 0.0005872500000000, -0.0009879600000000 ] - [ -0.0016079700000000, -0.0011388500000000, -0.0000535600000000 ] - [ -0.0002838200000000, 0.0000539500000000, -0.0014063400000000 ] - [ 0.0012879900000000, 0.0001672300000000, 0.0038019000000000 ] - [ 0.0019991100000000, 0.0002002000000000, 0.0028945200000000 ] - [ 0.0008008000000000, 0.0003279200000000, 0.0013034200000000 ] - [ 0.0008882800000000, 0.0002911900000000, 0.0011899900000000 ] - [ 0.1819975900000000, -0.0812443300000000, -0.1261487900000000 ] - [ -0.0020342700000000, -0.0001133000000000, -0.0015551600000000 ] - [ 0.0012496400000000, -0.0001814100000000, -0.0008015100000000 ] - [ 0.0004586700000000, -0.0001764000000000, -0.0004906800000000 ] - [ -0.0002295800000000, -0.0001961000000000, -0.0003317800000000 ] - [ -0.0021018800000000, -0.0015017400000000, 0.0013804000000000 ] - [ 0.0003791900000000, 0.0002748700000000, -0.0000155800000000 ] - [ -0.0026030900000000, 0.0020975500000000, 0.0011070100000000 ] - [ -0.0013488500000000, 0.0007627500000000, 0.0006903300000000 ] - [ 0.0000176800000000, 0.0010499500000000, 0.0004740300000000 ] - [ -0.0015473800000000, -0.0000269400000000, 0.0009041200000000 ] - [ 0.0011588600000000, -0.0018191400000000, 0.0006115100000000 ] - [ -0.0021765200000000, 0.0003804800000000, 0.0043274900000000 ] - [ 0.0018014400000000, 0.0003095100000000, 0.0003094700000000 ] - [ 0.0005518900000000, 0.0004132000000000, -0.0000171700000000 ] - [ 0.0008451100000000, 0.0004533900000000, -0.0003065500000000 ] - [ -0.0303077200000000, 0.0025281700000000, 0.0299487200000000 ] - [ -0.0005984900000000, 0.0001653400000000, -0.0007938700000000 ] - [ -0.0009930900000000, 0.0000034700000000, 0.0008460300000000 ] - [ -0.0010190800000000, -0.0000510500000000, 0.0006447400000000 ] - [ 0.0013688600000000, -0.0005843600000000, -0.0005494000000000 ] - [ 0.0006215200000000, 0.0001060500000000, 0.0003916900000000 ] - [ 0.0012432600000000, 0.0004613600000000, 0.0001496900000000 ] - [ 0.0006005500000000, -0.0001446200000000, 0.0005348600000000 ] - [ 0.0004392200000000, 0.0008788400000000, -0.0008759200000000 ] - [ 0.0011593400000000, -0.0004998700000000, -0.0022313000000000 ] - [ -0.0001993700000000, -0.0009032400000000, -0.0009820000000000 ] - [ 0.0007554200000000, 0.0020326700000000, -0.0042957100000000 ] - [ -0.0036624100000000, -0.0027026600000000, 0.0116464500000000 ] - [ -0.0012200900000000, 0.0000793100000000, 0.0006883100000000 ] - [ -0.0009709000000000, 0.0005822300000000, 0.0009894100000000 ] - [ -0.0010460300000000, 0.0003155800000000, 0.0007565600000000 ] - [ 0.0001522500000000, 0.0014184900000000, 0.0004699300000000 ] - [ 0.0002769100000000, 0.0017063100000000, 0.0002519200000000 ] - [ -0.0005142100000000, 0.0018407400000000, 0.0040875500000000 ] - [ 0.0008521700000000, 0.0010479500000000, 0.0006308100000000 ] - [ -0.0016547800000000, 0.0028450100000000, 0.0001935000000000 ] - [ 0.0014391400000000, 0.0032907100000000, -0.0012573000000000 ] - [ -0.0005929900000000, 0.0010254400000000, -0.0001960900000000 ] - [ 0.0003247800000000, 0.0015479600000000, -0.0008755300000000 ] - [ 0.0024450800000000, -0.0000782200000000, 0.0015454900000000 ] - [ -0.0027028100000000, -0.0013066600000000, 0.0017976600000000 ] - [ 0.0000464900000000, -0.0015784000000000, -0.0002136500000000 ] - [ -0.0005134700000000, -0.0015669000000000, 0.0000396000000000 ] - [ -0.0031458400000000, 0.0115362700000000, -0.0033375200000000 ] - [ -0.0010445100000000, -0.0024253100000000, -0.0007034700000000 ] - [ 0.0005923000000000, -0.0030914200000000, -0.0001947700000000 ] - [ -0.0000127600000000, -0.0013041800000000, 0.0000165600000000 ] - [ -0.1219656900000000, 0.0558836900000000, 0.0788983700000000 ] - [ 0.0040038700000000, 0.0010214500000000, 0.0032455200000000 ] - [ -0.0002217700000000, 0.0009270800000000, -0.0002800300000000 ] - [ 0.0000663900000000, 0.0004477600000000, -0.0004677800000000 ] - [ -0.0007647300000000, 0.0008106100000000, 0.0008400200000000 ] - [ 0.0015653500000000, 0.0009671800000000, -0.0000222200000000 ] - [ -0.0017638500000000, -0.0015427600000000, -0.0003760800000000 ] - [ 0.0024434200000000, -0.0002923900000000, -0.0003757600000000 ] - [ 0.0011084200000000, -0.0020453200000000, 0.0001547100000000 ] - [ -0.0008534300000000, -0.0019593500000000, 0.0015871300000000 ] - [ 0.0014056400000000, 0.0002067900000000, 0.0002243300000000 ] - [ -0.0020186700000000, -0.0003152300000000, 0.0032901700000000 ] - [ 0.0017688400000000, -0.0014133700000000, -0.0078385600000000 ] - [ -0.0017135500000000, -0.0001079400000000, -0.0014824200000000 ] - [ -0.0001599300000000, -0.0008262700000000, -0.0011191600000000 ] - [ -0.0003488700000000, -0.0008734900000000, -0.0007858300000000 ] - [ -0.0008475300000000, -0.0036660800000000, -0.0034859900000000 ] - [ 0.0001060800000000, 0.0004744600000000, 0.0002083300000000 ] - [ -0.0000654400000000, 0.0008373700000000, 0.0000979500000000 ] - [ 0.0001623400000000, 0.0002358000000000, 0.0003655900000000 ] - [ -0.0000758000000000, 0.0001638000000000, -0.0009489000000000 ] - [ -0.0000048100000000, -0.0001255700000000, -0.0012930700000000 ] - [ -0.0005173200000000, 0.0002924200000000, -0.0019870400000000 ] - [ -0.0001199800000000, 0.0028467100000000, -0.0066176500000000 ] - [ 0.0019516400000000, -0.0012323300000000, 0.0003407800000000 ] - [ -0.0017497000000000, 0.0042728400000000, 0.0040343200000000 ] - [ 0.0001893000000000, -0.0002431000000000, -0.0001057600000000 ] - [ -0.0003618200000000, -0.0016796000000000, 0.0002532600000000 ] - [ -0.0054633500000000, 0.0019631400000000, 0.0080741800000000 ] - [ 0.0006709700000000, 0.0009911200000000, 0.0022921400000000 ] - [ -0.0001137000000000, 0.0001413300000000, 0.0008695300000000 ] - [ 0.0001858200000000, -0.0004987500000000, 0.0010588800000000 ] - [ -0.0016621500000000, -0.0014573700000000, 0.0004971700000000 ] - [ -0.0005359400000000, 0.0011325400000000, 0.0002553900000000 ] - [ -0.0047393100000000, 0.0046251600000000, 0.0060968700000000 ] - [ 0.0003442200000000, 0.0006818600000000, 0.0008903200000000 ] - [ -0.0050022700000000, 0.0039409800000000, -0.0025809800000000 ] - [ 0.0031835600000000, 0.0018309000000000, -0.0015266100000000 ] - [ 0.0007896800000000, 0.0003711000000000, 0.0001524600000000 ] - [ 0.0013615000000000, 0.0004730100000000, -0.0001096100000000 ] - [ 0.0068202800000000, -0.0003376300000000, -0.0007383000000000 ] - [ -0.0023276800000000, -0.0010856500000000, 0.0083548600000000 ] - [ 0.0012995800000000, -0.0012046100000000, -0.0000828500000000 ] - [ 0.0007735200000000, -0.0011164100000000, 0.0001482500000000 ] - [ -0.0007194100000000, 0.0002918400000000, -0.0015150200000000 ] - [ -0.0013354000000000, -0.0011379700000000, -0.0002891500000000 ] - [ -0.0008289800000000, -0.0019821100000000, -0.0016715000000000 ] - [ -0.0013734300000000, -0.0009294800000000, -0.0005002500000000 ]- atom: 17 displacement: [ 0.0046467129670797, 0.0000000000000000, -0.0088548324999163 ] forces: - [ 0.0067459400000000, -0.0025480400000000, 0.0091909800000000 ] - [ 0.0088839300000000, 0.0016758800000000, 0.0034841800000000 ] - [ 0.0008904100000000, -0.0002900300000000, 0.0013297300000000 ] - [ 0.0009405400000000, -0.0003884700000000, 0.0012171500000000 ] - [ -0.0020638300000000, 0.0007923700000000, -0.0006588600000000 ] - [ -0.0000984200000000, -0.0003484700000000, -0.0008581800000000 ] - [ -0.0027837200000000, -0.0031307500000000, -0.0012639900000000 ] - [ 0.0001772800000000, -0.0003473700000000, -0.0007295900000000 ] - [ -0.0002595900000000, -0.0005389100000000, -0.0016972600000000 ] - [ -0.0011779500000000, -0.0001623900000000, -0.0010291900000000 ] - [ 0.0000632600000000, 0.0015594400000000, -0.0019685300000000 ] - [ -0.0012633200000000, 0.0003795600000000, -0.0006082000000000 ] - [ 0.0002393500000000, 0.0002668300000000, -0.0018033000000000 ] - [ -0.0004423900000000, 0.0002347700000000, -0.0008849700000000 ] - [ 0.0007432400000000, 0.0001014400000000, 0.0007096700000000 ] - [ 0.0006569100000000, 0.0001385900000000, 0.0008215300000000 ] - [ -0.1751249200000000, 0.0775337000000000, 0.1240300600000000 ] - [ 0.0034959400000000, -0.0005184600000000, 0.0007380900000000 ] - [ 0.0001918300000000, -0.0004527600000000, -0.0000081700000000 ] - [ 0.0009876600000000, -0.0004584500000000, -0.0003219500000000 ] - [ -0.0012200800000000, -0.0004414900000000, 0.0011535800000000 ] - [ 0.0006544500000000, 0.0008701700000000, -0.0005613000000000 ] - [ -0.0018281300000000, -0.0009069500000000, 0.0008308400000000 ] - [ 0.0011773200000000, -0.0027635100000000, -0.0002979100000000 ] - [ -0.0000964900000000, -0.0001288000000000, 0.0001212600000000 ] - [ -0.0014629900000000, -0.0004222700000000, 0.0003345600000000 ] - [ 0.0000993200000000, 0.0006565700000000, -0.0000945200000000 ] - [ -0.0026012400000000, 0.0024559100000000, 0.0001903800000000 ] - [ 0.0036359100000000, 0.0002646700000000, -0.0051421300000000 ] - [ -0.0003587200000000, 0.0003249400000000, -0.0011267300000000 ] - [ 0.0008952300000000, 0.0002179500000000, -0.0007982400000000 ] - [ 0.0005983800000000, 0.0001779600000000, -0.0005054100000000 ] - [ 0.0277823600000000, -0.0028145300000000, -0.0278762400000000 ] - [ -0.0013604700000000, -0.0004837500000000, 0.0022839500000000 ] - [ -0.0009571000000000, -0.0003237200000000, 0.0006396100000000 ] - [ -0.0009330200000000, -0.0002687500000000, 0.0008431000000000 ] - [ 0.0005785500000000, 0.0002690300000000, -0.0009366300000000 ] - [ 0.0013325700000000, -0.0004223900000000, -0.0018798600000000 ] - [ 0.0007038600000000, -0.0007818800000000, -0.0016391900000000 ] - [ 0.0013576300000000, -0.0001813900000000, -0.0020274600000000 ] - [ 0.0015171800000000, -0.0005640500000000, -0.0006141600000000 ] - [ 0.0007893100000000, 0.0008182000000000, 0.0007479500000000 ] - [ 0.0021604400000000, 0.0012251700000000, -0.0005160100000000 ] - [ 0.0011753200000000, -0.0016985800000000, 0.0028205300000000 ] - [ 0.0017363100000000, 0.0030767900000000, -0.0102625700000000 ] - [ -0.0007242200000000, 0.0002403400000000, 0.0008051500000000 ] - [ -0.0009823400000000, -0.0002672700000000, 0.0004977000000000 ] - [ -0.0009034000000000, 0.0000016200000000, 0.0007311700000000 ] - [ 0.0003092400000000, 0.0016518400000000, -0.0000697800000000 ] - [ 0.0001848900000000, 0.0013603200000000, 0.0001477300000000 ] - [ 0.0009725100000000, 0.0012236600000000, -0.0037120700000000 ] - [ -0.0003888100000000, 0.0020219300000000, -0.0002309500000000 ] - [ 0.0011977200000000, 0.0002325500000000, -0.0006055100000000 ] - [ -0.0019104900000000, -0.0002455700000000, 0.0008418300000000 ] - [ 0.0001311700000000, 0.0020424100000000, -0.0002074800000000 ] - [ -0.0007864900000000, 0.0015229000000000, 0.0004750300000000 ] - [ -0.0029246400000000, -0.0029933600000000, -0.0019404600000000 ] - [ 0.0022668800000000, -0.0017609600000000, -0.0022054500000000 ] - [ -0.0005088100000000, -0.0014930300000000, -0.0001846100000000 ] - [ 0.0000531900000000, -0.0015038900000000, -0.0004389500000000 ] - [ 0.0036538000000000, -0.0146391600000000, 0.0036265100000000 ] - [ 0.0015101500000000, -0.0006359900000000, 0.0011060300000000 ] - [ -0.0001311400000000, 0.0000343900000000, 0.0005968700000000 ] - [ 0.0004739200000000, -0.0017665300000000, 0.0003850800000000 ] - [ 0.1157467700000000, -0.0510756500000000, -0.0788011500000000 ] - [ -0.0044624700000000, 0.0003149600000000, -0.0045716900000000 ] - [ -0.0002309000000000, 0.0004100600000000, -0.0010356800000000 ] - [ -0.0005177000000000, 0.0008938600000000, -0.0008494400000000 ] - [ 0.0012194800000000, 0.0005290500000000, 0.0004684400000000 ] - [ -0.0011191800000000, 0.0003707800000000, 0.0013367300000000 ] - [ 0.0022250000000000, 0.0028809200000000, 0.0016905000000000 ] - [ -0.0020190400000000, 0.0016447700000000, 0.0016949400000000 ] - [ -0.0006649700000000, 0.0007053500000000, 0.0011682800000000 ] - [ 0.0013115700000000, 0.0006406400000000, -0.0002718700000000 ] - [ -0.0009531700000000, -0.0015420400000000, 0.0011049000000000 ] - [ 0.0024724000000000, -0.0010317500000000, -0.0019674400000000 ] - [ -0.0022117300000000, 0.0000784700000000, 0.0065514300000000 ] - [ 0.0012604000000000, -0.0012329100000000, 0.0001671300000000 ] - [ -0.0002891300000000, -0.0005100900000000, -0.0001952300000000 ] - [ -0.0001022500000000, -0.0004626200000000, -0.0005291200000000 ] - [ 0.0009284500000000, 0.0041915300000000, 0.0048992400000000 ] - [ -0.0000020900000000, 0.0000739900000000, 0.0011901800000000 ] - [ 0.0001591300000000, -0.0002812800000000, 0.0013029600000000 ] - [ -0.0000635100000000, 0.0003195600000000, 0.0010292400000000 ] - [ -0.0000189300000000, 0.0003914500000000, -0.0004436000000000 ] - [ -0.0000934700000000, 0.0006811400000000, -0.0000965000000000 ] - [ 0.0004307300000000, 0.0002627400000000, 0.0005963300000000 ] - [ 0.0000031200000000, -0.0022765600000000, 0.0052155300000000 ] - [ -0.0020689400000000, 0.0006934900000000, -0.0017400100000000 ] - [ 0.0017353800000000, -0.0047364700000000, -0.0054920400000000 ] - [ -0.0002890600000000, -0.0003087400000000, -0.0012898500000000 ] - [ 0.0002708300000000, 0.0011330500000000, -0.0016575700000000 ] - [ 0.0060854800000000, -0.0029515900000000, -0.0071699900000000 ] - [ -0.0005930900000000, -0.0015629800000000, -0.0009141300000000 ] - [ 0.0002124700000000, -0.0006938600000000, 0.0005209700000000 ] - [ -0.0000909200000000, -0.0000518200000000, 0.0003333400000000 ] - [ -0.0004574400000000, 0.0034203600000000, -0.0006096200000000 ] - [ -0.0015844800000000, 0.0008039900000000, -0.0003663900000000 ] - [ 0.0025671300000000, -0.0027814000000000, -0.0061852000000000 ] - [ -0.0024663500000000, 0.0012556900000000, -0.0010070900000000 ] - [ 0.0071519800000000, -0.0020075100000000, 0.0026567300000000 ] - [ -0.0010813500000000, 0.0000920000000000, 0.0016354100000000 ] - [ 0.0013322600000000, 0.0015678600000000, -0.0000440600000000 ] - [ 0.0007567500000000, 0.0014707300000000, 0.0002193800000000 ] - [ -0.0046830300000000, -0.0016025200000000, 0.0008763100000000 ] - [ 0.0045764600000000, -0.0008665800000000, -0.0081238800000000 ] - [ 0.0008193800000000, -0.0007282600000000, 0.0001943400000000 ] - [ 0.0013481900000000, -0.0008160900000000, -0.0000380400000000 ] - [ -0.0014001400000000, -0.0022449000000000, 0.0014084200000000 ] - [ -0.0007858500000000, -0.0007984200000000, 0.0001807700000000 ] - [ -0.0012855500000000, 0.0000630700000000, 0.0015708600000000 ] - [ -0.0007498000000000, -0.0010054000000000, 0.0003927900000000 ]- atom: 33 displacement: [ 0.0099999984237349, 0.0000000000000000, 0.0000056147395312 ] forces: - [ -0.0015943600000000, -0.0045040700000000, 0.0197949400000000 ] - [ 0.0035354600000000, 0.0000351900000000, 0.0011154900000000 ] - [ 0.0004025400000000, -0.0001818900000000, 0.0009683100000000 ] - [ 0.0010938100000000, -0.0001480500000000, 0.0010454900000000 ] - [ -0.0010627700000000, 0.0001637300000000, -0.0017406900000000 ] - [ -0.0003381500000000, -0.0004567700000000, -0.0004776600000000 ] - [ -0.0012711300000000, -0.0006471900000000, -0.0016948900000000 ] - [ -0.0001474100000000, 0.0000138900000000, -0.0004578000000000 ] - [ -0.0025256000000000, -0.0003261500000000, -0.0015932800000000 ] - [ 0.0002341000000000, 0.0007122500000000, -0.0005571700000000 ] - [ -0.0017982100000000, 0.0031300300000000, -0.0024866500000000 ] - [ 0.0008151000000000, 0.0000057400000000, -0.0005632700000000 ] - [ 0.0014176100000000, -0.0002953100000000, -0.0018596500000000 ] - [ 0.0035484300000000, 0.0007241000000000, 0.0061477700000000 ] - [ 0.0007842700000000, 0.0003257600000000, 0.0007903100000000 ] - [ 0.0007540400000000, 0.0002119700000000, 0.0011669000000000 ] - [ 0.0107490700000000, 0.0004538100000000, -0.0280543900000000 ] - [ 0.0042294000000000, -0.0009660100000000, 0.0018459900000000 ] - [ 0.0005738500000000, -0.0001850800000000, -0.0005017200000000 ] - [ 0.0009441900000000, -0.0002511000000000, -0.0003388500000000 ] - [ -0.0010764500000000, -0.0007099200000000, 0.0005291800000000 ] - [ -0.0004492600000000, -0.0001569700000000, 0.0001237300000000 ] - [ -0.0010290900000000, -0.0001059000000000, 0.0006909700000000 ] - [ -0.0004202100000000, -0.0006570800000000, 0.0001629900000000 ] - [ -0.0002137700000000, -0.0010167400000000, 0.0000647100000000 ] - [ -0.0007462400000000, 0.0012912300000000, 0.0006035000000000 ] - [ 0.0006366400000000, 0.0028015500000000, -0.0002099700000000 ] - [ 0.0014009300000000, -0.0044773100000000, 0.0012843800000000 ] - [ -0.0004216300000000, -0.0008363500000000, -0.0040494400000000 ] - [ 0.0020962100000000, 0.0004493600000000, 0.0000395600000000 ] - [ 0.0005299200000000, 0.0004564100000000, -0.0005010200000000 ] - [ 0.0009118000000000, 0.0003326600000000, -0.0003844400000000 ] - [ -0.0739737800000000, -0.0147332400000000, 0.0340317100000000 ] - [ 0.0035426800000000, -0.0000168000000000, 0.0007552000000000 ] - [ -0.0013378100000000, -0.0000625600000000, 0.0008199800000000 ] - [ -0.0006317600000000, -0.0000909100000000, 0.0007599600000000 ] - [ 0.0010658500000000, -0.0004677600000000, -0.0010629700000000 ] - [ 0.0008804200000000, 0.0002341300000000, 0.0000842100000000 ] - [ 0.0010658500000000, -0.0000122800000000, -0.0010880600000000 ] - [ 0.0008801200000000, -0.0003846900000000, -0.0004010700000000 ] - [ 0.0002430100000000, -0.0009087400000000, -0.0002321900000000 ] - [ 0.0014655500000000, 0.0010079300000000, -0.0010013000000000 ] - [ 0.0011647700000000, 0.0032100900000000, 0.0003827600000000 ] - [ 0.0022710900000000, -0.0010361300000000, -0.0010894800000000 ] - [ -0.0006321500000000, 0.0003157500000000, -0.0022698100000000 ] - [ 0.0000161700000000, 0.0002134700000000, 0.0031096200000000 ] - [ -0.0010124700000000, 0.0001519800000000, 0.0004706300000000 ] - [ -0.0009184900000000, 0.0002408100000000, 0.0010056300000000 ] - [ 0.0001483700000000, 0.0014854500000000, 0.0000303600000000 ] - [ 0.0003077900000000, 0.0016777700000000, 0.0003491400000000 ] - [ -0.0001260600000000, 0.0020007100000000, -0.0012799000000000 ] - [ 0.0009316900000000, 0.0010470900000000, 0.0012464600000000 ] - [ 0.0016537200000000, -0.0048847000000000, -0.0001688500000000 ] - [ 0.0012306400000000, 0.0045462100000000, -0.0001882600000000 ] - [ -0.0000679300000000, 0.0030124100000000, -0.0001203000000000 ] - [ 0.0001506700000000, 0.0003128500000000, -0.0004623100000000 ] - [ -0.0008795900000000, -0.0011453000000000, -0.0002406800000000 ] - [ 0.0000970700000000, -0.0015894100000000, 0.0001578500000000 ] - [ -0.0003630300000000, -0.0015449900000000, -0.0003213600000000 ] - [ -0.0001596500000000, -0.0014165700000000, -0.0000957700000000 ] - [ -0.0068931800000000, 0.0048595800000000, -0.0040068300000000 ] - [ 0.0015766700000000, -0.0018476200000000, 0.0003124900000000 ] - [ -0.0002092600000000, -0.0019882400000000, 0.0002379700000000 ] - [ 0.0006988900000000, -0.0012766400000000, 0.0002856400000000 ] - [ 0.0464479200000000, 0.0121212500000000, -0.0215732800000000 ] - [ -0.0041287100000000, 0.0014117100000000, -0.0006818300000000 ] - [ 0.0003344500000000, 0.0006858000000000, -0.0006036300000000 ] - [ -0.0007161000000000, 0.0004975000000000, -0.0007249300000000 ] - [ 0.0008512100000000, 0.0007644200000000, 0.0012666500000000 ] - [ -0.0000898200000000, 0.0004755400000000, 0.0001060400000000 ] - [ 0.0009621300000000, 0.0005166200000000, 0.0012688200000000 ] - [ -0.0004017700000000, 0.0008814400000000, 0.0002111400000000 ] - [ 0.0016634900000000, 0.0038556500000000, 0.0011132700000000 ] - [ -0.0006604400000000, -0.0030263400000000, 0.0003336200000000 ] - [ -0.0001119400000000, -0.0036594300000000, 0.0010963300000000 ] - [ -0.0024437000000000, 0.0009597700000000, 0.0011037300000000 ] - [ -0.0001927100000000, -0.0010044800000000, 0.0029133400000000 ] - [ -0.0030441600000000, -0.0002071100000000, -0.0033600100000000 ] - [ -0.0001232700000000, -0.0007224000000000, -0.0003746800000000 ] - [ -0.0003570500000000, -0.0007633400000000, -0.0008797900000000 ] - [ 0.0062655300000000, -0.0003231600000000, -0.0008429500000000 ] - [ -0.0020993600000000, 0.0009614100000000, 0.0011393000000000 ] - [ 0.0013416900000000, 0.0004858200000000, 0.0005104700000000 ] - [ -0.0008342300000000, -0.0000909000000000, 0.0008731300000000 ] - [ -0.0004473700000000, 0.0002979600000000, -0.0006090100000000 ] - [ 0.0003515800000000, 0.0000199200000000, -0.0008242000000000 ] - [ -0.0019088600000000, -0.0000726000000000, -0.0000629400000000 ] - [ 0.0055502900000000, 0.0008910500000000, -0.0011887100000000 ] - [ -0.0009138500000000, 0.0020523100000000, -0.0024606600000000 ] - [ -0.0018768100000000, -0.0027036900000000, 0.0008778000000000 ] - [ -0.0001216500000000, -0.0009893100000000, -0.0013282400000000 ] - [ -0.0000755600000000, 0.0001660700000000, -0.0002952900000000 ] - [ -0.0020039100000000, 0.0014302300000000, 0.0034338700000000 ] - [ -0.0009546000000000, -0.0017113900000000, -0.0018639400000000 ] - [ -0.0000167300000000, -0.0005046900000000, 0.0010045800000000 ] - [ 0.0000699600000000, -0.0001791900000000, 0.0004356300000000 ] - [ -0.0003509600000000, -0.0002439300000000, -0.0000211300000000 ] - [ -0.0018287200000000, 0.0012194500000000, -0.0001836200000000 ] - [ 0.0054343300000000, 0.0029427700000000, 0.0000346400000000 ] - [ -0.0031873000000000, 0.0003419200000000, -0.0004990700000000 ] - [ 0.0025553200000000, 0.0011378600000000, 0.0003655100000000 ] - [ 0.0012835600000000, 0.0009111500000000, -0.0003849500000000 ] - [ 0.0011361300000000, 0.0009049600000000, 0.0001559000000000 ] - [ 0.0010012100000000, 0.0009737700000000, 0.0000061700000000 ] - [ 0.0136407600000000, -0.0002955200000000, 0.0006332500000000 ] - [ -0.0111740000000000, -0.0006356000000000, -0.0012899900000000 ] - [ 0.0012290300000000, -0.0011494000000000, 0.0000579600000000 ] - [ 0.0009032600000000, -0.0010211400000000, -0.0000031000000000 ] - [ -0.0008456300000000, -0.0003648300000000, 0.0007365600000000 ] - [ -0.0015253800000000, -0.0013205200000000, -0.0007438700000000 ] - [ -0.0009473500000000, -0.0013320600000000, 0.0009777900000000 ] - [ -0.0013888300000000, -0.0006807300000000, -0.0007694300000000 ]- atom: 33 displacement: [ -0.0099999984237349, 0.0000000000000000, -0.0000056147395312 ] forces: - [ 0.0032245800000000, 0.0040547300000000, -0.0177768700000000 ] - [ -0.0020085400000000, -0.0004612600000000, 0.0008849400000000 ] - [ 0.0011435800000000, -0.0002509700000000, 0.0010444800000000 ] - [ 0.0004478900000000, -0.0002844500000000, 0.0009657300000000 ] - [ -0.0004864000000000, -0.0006007800000000, -0.0002587600000000 ] - [ -0.0012046000000000, 0.0000263300000000, -0.0015365700000000 ] - [ -0.0002742100000000, 0.0002184500000000, -0.0003083100000000 ] - [ -0.0013933200000000, -0.0004454800000000, -0.0015568600000000 ] - [ 0.0009973300000000, 0.0007605700000000, -0.0004188900000000 ] - [ -0.0017856500000000, -0.0002787400000000, -0.0014570900000000 ] - [ 0.0002787600000000, -0.0027017200000000, 0.0004762700000000 ] - [ -0.0023630100000000, 0.0004195500000000, -0.0014476800000000 ] - [ 0.0001259900000000, 0.0007368600000000, 0.0039106900000000 ] - [ -0.0020069100000000, -0.0002843400000000, -0.0041120500000000 ] - [ 0.0007624600000000, 0.0001022300000000, 0.0012260200000000 ] - [ 0.0007892300000000, 0.0002175200000000, 0.0008454000000000 ] - [ -0.0092989200000000, -0.0011066700000000, 0.0269858500000000 ] - [ -0.0027994600000000, 0.0003416500000000, -0.0027019200000000 ] - [ 0.0008670100000000, -0.0004489900000000, -0.0003074300000000 ] - [ 0.0005024700000000, -0.0003835500000000, -0.0004743600000000 ] - [ -0.0003672200000000, 0.0000723700000000, 0.0002917700000000 ] - [ -0.0009977200000000, -0.0004751500000000, 0.0006888600000000 ] - [ -0.0004136000000000, -0.0005247600000000, 0.0001216500000000 ] - [ -0.0010242400000000, 0.0000243200000000, 0.0006474700000000 ] - [ -0.0012321000000000, 0.0016595400000000, 0.0007491600000000 ] - [ -0.0007093000000000, -0.0006615800000000, 0.0002071900000000 ] - [ -0.0020840500000000, -0.0022108100000000, 0.0010285900000000 ] - [ -0.0028501300000000, 0.0050822700000000, -0.0004669700000000 ] - [ 0.0018872800000000, 0.0014775600000000, 0.0032451500000000 ] - [ -0.0006529500000000, 0.0001859800000000, -0.0008435000000000 ] - [ 0.0009172300000000, 0.0001752200000000, -0.0003110100000000 ] - [ 0.0005297600000000, 0.0002963300000000, -0.0004235700000000 ] - [ 0.0735653800000000, 0.0148189400000000, -0.0328754600000000 ] - [ -0.0055063400000000, -0.0002919100000000, 0.0007217700000000 ] - [ -0.0006101000000000, -0.0002569700000000, 0.0006619000000000 ] - [ -0.0013203500000000, -0.0002279100000000, 0.0007251500000000 ] - [ 0.0008851700000000, 0.0001532500000000, -0.0004143300000000 ] - [ 0.0010707200000000, -0.0005546800000000, -0.0015783500000000 ] - [ 0.0008851500000000, -0.0003067600000000, -0.0003918900000000 ] - [ 0.0010698000000000, 0.0000682900000000, -0.0010857600000000 ] - [ 0.0017180900000000, 0.0012304400000000, -0.0012599300000000 ] - [ 0.0004790600000000, -0.0006881000000000, -0.0004897000000000 ] - [ 0.0008017000000000, -0.0029114200000000, -0.0018872200000000 ] - [ -0.0003282000000000, 0.0013493100000000, -0.0004025800000000 ] - [ -0.0013160400000000, 0.0000072400000000, 0.0037687900000000 ] - [ -0.0019600600000000, 0.0001057300000000, -0.0016158000000000 ] - [ -0.0009384800000000, 0.0001638000000000, 0.0010154000000000 ] - [ -0.0010317200000000, 0.0000752000000000, 0.0004797200000000 ] - [ 0.0003140700000000, 0.0015865100000000, 0.0003720500000000 ] - [ 0.0001539300000000, 0.0013936900000000, 0.0000521900000000 ] - [ 0.0005949100000000, 0.0010681600000000, 0.0016892100000000 ] - [ -0.0004713400000000, 0.0020245000000000, -0.0008407800000000 ] - [ -0.0021158400000000, 0.0080222800000000, -0.0002396200000000 ] - [ -0.0017003400000000, -0.0014479500000000, -0.0002197100000000 ] - [ -0.0003887100000000, 0.0000515400000000, -0.0002818800000000 ] - [ -0.0006142600000000, 0.0027536000000000, 0.0000587100000000 ] - [ 0.0004155500000000, -0.0019235000000000, -0.0001493400000000 ] - [ -0.0005597100000000, -0.0014829000000000, -0.0005649500000000 ] - [ -0.0000976700000000, -0.0015327000000000, -0.0000759100000000 ] - [ -0.0003020900000000, -0.0016580100000000, -0.0003050800000000 ] - [ 0.0072755300000000, -0.0080412900000000, 0.0044823000000000 ] - [ -0.0011169900000000, -0.0012094100000000, 0.0000825500000000 ] - [ 0.0006728600000000, -0.0010693600000000, 0.0001610300000000 ] - [ -0.0002377700000000, -0.0018027100000000, 0.0001135000000000 ] - [ -0.0472520700000000, -0.0109561300000000, 0.0206691800000000 ] - [ 0.0037030800000000, -0.0000941100000000, -0.0006094500000000 ] - [ -0.0007871500000000, 0.0006544100000000, -0.0007145100000000 ] - [ 0.0002687800000000, 0.0008476800000000, -0.0005903500000000 ] - [ -0.0004062800000000, 0.0005797400000000, 0.0000367400000000 ] - [ 0.0005390900000000, 0.0008661300000000, 0.0012147000000000 ] - [ -0.0005153800000000, 0.0008195000000000, 0.0000403700000000 ] - [ 0.0008523100000000, 0.0004599700000000, 0.0011089200000000 ] - [ -0.0012325200000000, -0.0052246900000000, 0.0002069300000000 ] - [ 0.0011231400000000, 0.0016760800000000, 0.0009862200000000 ] - [ 0.0005323500000000, 0.0023488800000000, 0.0002211500000000 ] - [ 0.0028973000000000, -0.0022933100000000, 0.0002182600000000 ] - [ -0.0002814100000000, -0.0003402400000000, -0.0042586300000000 ] - [ 0.0025973600000000, -0.0011336600000000, 0.0020335400000000 ] - [ -0.0003265300000000, -0.0006161200000000, -0.0009450000000000 ] - [ -0.0000912600000000, -0.0005748500000000, -0.0004375000000000 ] - [ -0.0061629900000000, 0.0009058900000000, 0.0022892800000000 ] - [ 0.0022091400000000, -0.0004280900000000, 0.0002444100000000 ] - [ -0.0012440100000000, 0.0000701400000000, 0.0008850800000000 ] - [ 0.0009343500000000, 0.0006539400000000, 0.0005163800000000 ] - [ 0.0003519100000000, 0.0002559100000000, -0.0007868600000000 ] - [ -0.0004496300000000, 0.0005369900000000, -0.0005660300000000 ] - [ 0.0018262400000000, 0.0006354600000000, -0.0013538300000000 ] - [ -0.0056519700000000, -0.0003476300000000, -0.0001757400000000 ] - [ 0.0007879800000000, -0.0026038000000000, 0.0010806900000000 ] - [ 0.0018116300000000, 0.0021493100000000, -0.0022767600000000 ] - [ 0.0000219200000000, 0.0004397400000000, -0.0000611400000000 ] - [ -0.0000167200000000, -0.0007182000000000, -0.0010963900000000 ] - [ 0.0021131600000000, -0.0019893800000000, -0.0020487800000000 ] - [ 0.0010295700000000, 0.0011436900000000, 0.0032584800000000 ] - [ 0.0001182100000000, -0.0000461100000000, 0.0003876800000000 ] - [ 0.0000243700000000, -0.0003720600000000, 0.0009578900000000 ] - [ -0.0017724500000000, 0.0022166400000000, -0.0000849900000000 ] - [ -0.0002888400000000, 0.0007121300000000, 0.0000762200000000 ] - [ -0.0075568000000000, -0.0010706500000000, -0.0001559700000000 ] - [ 0.0010786400000000, 0.0016101700000000, 0.0004015700000000 ] - [ -0.0004272000000000, 0.0007970900000000, -0.0002875300000000 ] - [ 0.0008377400000000, 0.0010206900000000, 0.0005009000000000 ] - [ 0.0009826000000000, 0.0010333200000000, -0.0000478400000000 ] - [ 0.0011190000000000, 0.0009640700000000, 0.0001048500000000 ] - [ -0.0127524200000000, -0.0017405400000000, -0.0004819500000000 ] - [ 0.0133144700000000, -0.0013032600000000, 0.0014053500000000 ] - [ 0.0008866700000000, -0.0007844000000000, 0.0000529600000000 ] - [ 0.0012195800000000, -0.0009109000000000, 0.0001144800000000 ] - [ -0.0012762400000000, -0.0015764800000000, -0.0008521900000000 ] - [ -0.0005923100000000, -0.0006191200000000, 0.0006317100000000 ] - [ -0.0011742600000000, -0.0005998900000000, -0.0010923900000000 ] - [ -0.0007293300000000, -0.0012531000000000, 0.0006565400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005229400000000, -0.0089410600000000, -0.0023219400000000 ] - [ 0.0010328500000000, -0.0014831700000000, 0.0010047100000000 ] - [ 0.0009527200000000, 0.0012183200000000, 0.0012016500000000 ] - [ 0.0008406500000000, 0.0006623600000000, 0.0010985500000000 ] - [ -0.0003846800000000, 0.0010442300000000, -0.0029850400000000 ] - [ -0.0007256900000000, 0.0000973900000000, -0.0007093600000000 ] - [ -0.0011088800000000, -0.0001750100000000, 0.0006494800000000 ] - [ -0.0010178800000000, -0.0002552100000000, -0.0011383600000000 ] - [ -0.0024725700000000, 0.0022113500000000, -0.0005519400000000 ] - [ 0.0000687100000000, 0.0007312000000000, -0.0005920100000000 ] - [ 0.0027901400000000, 0.0059808700000000, -0.0031743700000000 ] - [ -0.0022224200000000, 0.0002620200000000, -0.0013016700000000 ] - [ 0.0006397700000000, -0.0010988400000000, 0.0007159500000000 ] - [ 0.0013939100000000, -0.0030949600000000, 0.0019935400000000 ] - [ 0.0008161600000000, 0.0010944100000000, 0.0008581400000000 ] - [ 0.0005900600000000, 0.0013694200000000, 0.0008213900000000 ] - [ -0.0010507500000000, -0.0111162800000000, 0.0018145000000000 ] - [ 0.0010090900000000, -0.0015845000000000, 0.0001104100000000 ] - [ 0.0005440000000000, 0.0016758400000000, -0.0003162800000000 ] - [ 0.0006002900000000, 0.0006577300000000, -0.0003467800000000 ] - [ -0.0011809800000000, 0.0000907100000000, -0.0005349600000000 ] - [ -0.0005965200000000, -0.0000971300000000, 0.0004539700000000 ] - [ -0.0005604600000000, -0.0002804500000000, 0.0009696900000000 ] - [ -0.0006224700000000, -0.0000949000000000, 0.0001601100000000 ] - [ -0.0017350600000000, 0.0013806400000000, 0.0006906100000000 ] - [ 0.0008332400000000, 0.0024836100000000, 0.0004724800000000 ] - [ 0.0010453800000000, 0.0000028900000000, 0.0001352700000000 ] - [ -0.0065381600000000, 0.0049384500000000, -0.0005447400000000 ] - [ -0.0006871000000000, -0.0028741000000000, 0.0021085600000000 ] - [ 0.0006450800000000, -0.0005980000000000, -0.0003544400000000 ] - [ 0.0009813100000000, 0.0016298000000000, -0.0007481100000000 ] - [ 0.0008019200000000, 0.0011379200000000, -0.0005405500000000 ] - [ -0.0161227100000000, -0.0986832100000000, 0.0875767800000000 ] - [ -0.0008387700000000, -0.0012613200000000, 0.0009895800000000 ] - [ -0.0008788400000000, 0.0020580200000000, 0.0005936100000000 ] - [ -0.0009066100000000, 0.0007507600000000, 0.0006094000000000 ] - [ 0.0008286500000000, -0.0001583700000000, -0.0011983200000000 ] - [ 0.0012019200000000, 0.0009720700000000, 0.0018097000000000 ] - [ 0.0012848000000000, -0.0001516600000000, -0.0006150300000000 ] - [ 0.0005827300000000, 0.0009694000000000, -0.0020754400000000 ] - [ -0.0000972800000000, 0.0013395000000000, -0.0011977400000000 ] - [ 0.0018264200000000, 0.0010549800000000, -0.0011526200000000 ] - [ 0.0040220300000000, 0.0014915600000000, 0.0006772100000000 ] - [ -0.0002144800000000, -0.0000731800000000, 0.0001729800000000 ] - [ -0.0011323500000000, -0.0011080900000000, 0.0005808400000000 ] - [ -0.0010266100000000, -0.0007224000000000, 0.0005626900000000 ] - [ -0.0009700000000000, 0.0010962000000000, 0.0008127100000000 ] - [ -0.0010580800000000, 0.0009800400000000, 0.0009019400000000 ] - [ 0.0001417000000000, 0.0028341100000000, 0.0002470600000000 ] - [ 0.0001791800000000, 0.0026362700000000, 0.0001904900000000 ] - [ 0.0009906500000000, -0.0004142800000000, -0.0006082800000000 ] - [ 0.0001507600000000, 0.0001239000000000, 0.0000832600000000 ] - [ -0.0038301400000000, 0.0018948000000000, -0.0001033400000000 ] - [ 0.0023808700000000, 0.0010938300000000, -0.0000911300000000 ] - [ 0.0008075200000000, 0.0038943200000000, 0.0002509100000000 ] - [ -0.0010726100000000, 0.0036750600000000, 0.0003563800000000 ] - [ 0.0000093600000000, -0.0029395400000000, -0.0002460300000000 ] - [ -0.0002246100000000, -0.0024513100000000, -0.0021393500000000 ] - [ -0.0004268500000000, -0.0002843900000000, -0.0004653300000000 ] - [ -0.0002979900000000, -0.0003107400000000, 0.0000115300000000 ] - [ 0.0074084700000000, 0.0190224900000000, -0.0197728800000000 ] - [ -0.0000165400000000, -0.0025640600000000, -0.0000441200000000 ] - [ 0.0002109400000000, 0.0030732100000000, 0.0003689300000000 ] - [ 0.0004133500000000, -0.0005737500000000, 0.0003713000000000 ] - [ 0.0109194000000000, 0.0718167900000000, -0.0603440800000000 ] - [ -0.0005793100000000, 0.0024996100000000, -0.0008207400000000 ] - [ -0.0003057000000000, -0.0028642200000000, -0.0008457900000000 ] - [ -0.0002489200000000, -0.0006852200000000, -0.0007102500000000 ] - [ 0.0009768600000000, -0.0005468500000000, 0.0020723000000000 ] - [ 0.0004470600000000, -0.0004844200000000, -0.0003068300000000 ] - [ -0.0005453000000000, 0.0017396200000000, -0.0002832400000000 ] - [ 0.0002103800000000, 0.0006618400000000, 0.0017402700000000 ] - [ 0.0021908400000000, -0.0028689900000000, 0.0006532700000000 ] - [ -0.0019378800000000, -0.0018865600000000, 0.0005897200000000 ] - [ -0.0045273800000000, -0.0032257700000000, -0.0004077300000000 ] - [ 0.0041228800000000, -0.0025280000000000, -0.0011461500000000 ] - [ 0.0006795200000000, 0.0024824400000000, -0.0005048000000000 ] - [ -0.0004898900000000, 0.0010441600000000, -0.0008047900000000 ] - [ -0.0004132500000000, -0.0022845500000000, -0.0005159600000000 ] - [ -0.0001014100000000, -0.0020220700000000, -0.0005864400000000 ] - [ 0.0000237500000000, 0.0064193500000000, -0.0038427800000000 ] - [ 0.0002481000000000, 0.0013345400000000, 0.0003664400000000 ] - [ 0.0004879300000000, -0.0028188300000000, 0.0015011100000000 ] - [ -0.0001538100000000, -0.0007803000000000, 0.0009667000000000 ] - [ -0.0000140100000000, -0.0008098100000000, -0.0008068700000000 ] - [ 0.0000121800000000, -0.0019131500000000, -0.0013269200000000 ] - [ -0.0002897100000000, 0.0014378400000000, -0.0001865300000000 ] - [ 0.0002066900000000, 0.0064401400000000, 0.0014149500000000 ] - [ 0.0019547000000000, 0.0003542900000000, 0.0005321000000000 ] - [ -0.0032466900000000, 0.0009992400000000, 0.0010513700000000 ] - [ -0.0004035200000000, -0.0016349300000000, -0.0013618700000000 ] - [ 0.0004638000000000, -0.0015187200000000, -0.0011274100000000 ] - [ 0.0000766600000000, 0.0010667700000000, 0.0006209600000000 ] - [ 0.0002997800000000, 0.0015699400000000, -0.0000584800000000 ] - [ -0.0002507900000000, -0.0016352500000000, 0.0008528900000000 ] - [ 0.0002542400000000, -0.0015378100000000, 0.0009239700000000 ] - [ -0.0009043300000000, -0.0053143400000000, 0.0001893800000000 ] - [ -0.0010249100000000, 0.0002939800000000, 0.0001099000000000 ] - [ -0.0000505400000000, -0.0034343500000000, -0.0050069100000000 ] - [ -0.0014153400000000, 0.0014087800000000, -0.0003133000000000 ] - [ 0.0010168400000000, 0.0024048900000000, 0.0014900300000000 ] - [ 0.0009170700000000, 0.0027614900000000, -0.0003356900000000 ] - [ 0.0010283400000000, -0.0002860700000000, -0.0000953800000000 ] - [ 0.0010852600000000, -0.0003321800000000, 0.0002201400000000 ] - [ 0.0017062000000000, 0.0071761600000000, -0.0004966000000000 ] - [ 0.0023697300000000, 0.0044563300000000, -0.0002510400000000 ] - [ 0.0011505900000000, -0.0031255700000000, 0.0000379700000000 ] - [ 0.0008957000000000, -0.0030372400000000, 0.0000294100000000 ] - [ -0.0006044900000000, -0.0009868200000000, -0.0005966800000000 ] - [ -0.0015660900000000, -0.0008880400000000, -0.0004433600000000 ] - [ -0.0016830600000000, -0.0017526800000000, 0.0010541400000000 ] - [ -0.0004717300000000, -0.0014052300000000, 0.0005534200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021231800000000, 0.0084305100000000, 0.0044907500000000 ] - [ 0.0005043000000000, 0.0010483600000000, 0.0010110200000000 ] - [ 0.0005866200000000, -0.0016532500000000, 0.0008069000000000 ] - [ 0.0007054900000000, -0.0010932600000000, 0.0009148900000000 ] - [ -0.0011597400000000, -0.0014758200000000, 0.0009607500000000 ] - [ -0.0008145400000000, -0.0005335800000000, -0.0012973300000000 ] - [ -0.0004293300000000, -0.0002473400000000, -0.0026813200000000 ] - [ -0.0005230100000000, -0.0001706800000000, -0.0008733400000000 ] - [ 0.0009131500000000, -0.0017757600000000, -0.0014633400000000 ] - [ -0.0016112000000000, -0.0003059800000000, -0.0014220700000000 ] - [ -0.0043695000000000, -0.0056025100000000, 0.0011892700000000 ] - [ 0.0006894600000000, 0.0001750600000000, -0.0007105500000000 ] - [ 0.0009062200000000, 0.0015303000000000, 0.0012935500000000 ] - [ 0.0001424000000000, 0.0035168600000000, 0.0000022700000000 ] - [ 0.0007279800000000, -0.0006647600000000, 0.0011571000000000 ] - [ 0.0009574200000000, -0.0009392300000000, 0.0011946700000000 ] - [ 0.0023526000000000, 0.0104690800000000, -0.0024346400000000 ] - [ 0.0004476300000000, 0.0009515900000000, -0.0009183800000000 ] - [ 0.0009034500000000, -0.0023107300000000, -0.0004979200000000 ] - [ 0.0008434200000000, -0.0012914700000000, -0.0004662000000000 ] - [ -0.0002692200000000, -0.0007342000000000, 0.0013481600000000 ] - [ -0.0008519400000000, -0.0005410600000000, 0.0003618900000000 ] - [ -0.0008850800000000, -0.0003441500000000, -0.0001635700000000 ] - [ -0.0008219500000000, -0.0005309900000000, 0.0006531400000000 ] - [ 0.0002848900000000, -0.0007516900000000, 0.0001218000000000 ] - [ -0.0022649600000000, -0.0018442000000000, 0.0003351800000000 ] - [ -0.0025031300000000, 0.0006467700000000, 0.0006773700000000 ] - [ 0.0051474200000000, -0.0043386400000000, 0.0013741400000000 ] - [ 0.0021304400000000, 0.0034904300000000, -0.0029397100000000 ] - [ 0.0008005800000000, 0.0012300100000000, -0.0004556500000000 ] - [ 0.0004628200000000, -0.0009980300000000, -0.0000617400000000 ] - [ 0.0006425700000000, -0.0005058100000000, -0.0002701700000000 ] - [ 0.0135313600000000, 0.0979110400000000, -0.0844735000000000 ] - [ -0.0011137800000000, 0.0009410200000000, 0.0004972800000000 ] - [ -0.0010741100000000, -0.0023786000000000, 0.0008960400000000 ] - [ -0.0010440000000000, -0.0010694900000000, 0.0008784500000000 ] - [ 0.0011225200000000, -0.0001674100000000, -0.0002914700000000 ] - [ 0.0007522000000000, -0.0012845900000000, -0.0032696000000000 ] - [ 0.0006638600000000, -0.0001607700000000, -0.0008752900000000 ] - [ 0.0013700900000000, -0.0012872300000000, 0.0005953800000000 ] - [ 0.0020414600000000, -0.0010271200000000, -0.0002927700000000 ] - [ 0.0001299900000000, -0.0007403400000000, -0.0003407000000000 ] - [ -0.0020980300000000, -0.0011701700000000, -0.0021784600000000 ] - [ 0.0021723700000000, 0.0004056600000000, -0.0016712400000000 ] - [ -0.0008240500000000, 0.0014237000000000, 0.0009187200000000 ] - [ -0.0009193100000000, 0.0010386700000000, 0.0009308800000000 ] - [ -0.0009820600000000, -0.0007786300000000, 0.0006741500000000 ] - [ -0.0008926000000000, -0.0006614800000000, 0.0005862400000000 ] - [ 0.0003180000000000, 0.0002330000000000, 0.0001550200000000 ] - [ 0.0002838500000000, 0.0004311600000000, 0.0002113900000000 ] - [ -0.0005342700000000, 0.0034956800000000, 0.0010158800000000 ] - [ 0.0003128200000000, 0.0029544800000000, 0.0003214000000000 ] - [ 0.0033498800000000, 0.0011616300000000, -0.0003038200000000 ] - [ -0.0028334900000000, 0.0019584000000000, -0.0003158700000000 ] - [ -0.0012769600000000, -0.0008268700000000, -0.0006554900000000 ] - [ 0.0006182500000000, -0.0006070200000000, -0.0007614800000000 ] - [ -0.0004725800000000, -0.0001110600000000, -0.0001469700000000 ] - [ -0.0002392700000000, -0.0006107900000000, 0.0017534100000000 ] - [ -0.0000351500000000, -0.0027910000000000, 0.0000634500000000 ] - [ -0.0001631100000000, -0.0027603200000000, -0.0004087200000000 ] - [ -0.0068311500000000, -0.0217773600000000, 0.0198428700000000 ] - [ 0.0004791300000000, -0.0005145200000000, 0.0004422300000000 ] - [ 0.0002513100000000, -0.0061691200000000, 0.0000343400000000 ] - [ 0.0000470800000000, -0.0024938800000000, 0.0000290000000000 ] - [ -0.0110296000000000, -0.0702928200000000, 0.0570820200000000 ] - [ 0.0001258900000000, -0.0011486700000000, -0.0004912300000000 ] - [ -0.0001421700000000, 0.0042134500000000, -0.0004645100000000 ] - [ -0.0002021200000000, 0.0020242800000000, -0.0006053300000000 ] - [ -0.0005196500000000, 0.0018932500000000, -0.0007525900000000 ] - [ 0.0000049800000000, 0.0018251800000000, 0.0016102900000000 ] - [ 0.0010022400000000, -0.0004222400000000, 0.0016073400000000 ] - [ 0.0002395800000000, 0.0006726300000000, -0.0004343700000000 ] - [ -0.0017252300000000, 0.0015405400000000, 0.0006661800000000 ] - [ 0.0023726500000000, 0.0005578200000000, 0.0007293100000000 ] - [ 0.0050151300000000, 0.0018878700000000, 0.0017312800000000 ] - [ -0.0036967400000000, 0.0011861300000000, 0.0024761400000000 ] - [ -0.0011293300000000, -0.0038415400000000, -0.0008127900000000 ] - [ 0.0000437200000000, -0.0023948800000000, -0.0005140000000000 ] - [ -0.0000348800000000, 0.0009475800000000, -0.0008004000000000 ] - [ -0.0003519800000000, 0.0006843200000000, -0.0007310900000000 ] - [ 0.0002153500000000, -0.0053566500000000, 0.0054812100000000 ] - [ -0.0001528300000000, -0.0007713200000000, 0.0010262000000000 ] - [ -0.0003950200000000, 0.0033832600000000, -0.0001162400000000 ] - [ 0.0002512900000000, 0.0013318300000000, 0.0004250200000000 ] - [ -0.0000825400000000, 0.0013666600000000, -0.0005871200000000 ] - [ -0.0001076500000000, 0.0024612900000000, -0.0000713800000000 ] - [ 0.0001909200000000, -0.0008950300000000, -0.0012076700000000 ] - [ -0.0002772300000000, -0.0059936200000000, -0.0026290500000000 ] - [ -0.0020633600000000, -0.0008761000000000, -0.0019232500000000 ] - [ 0.0031516100000000, -0.0015174800000000, -0.0024425800000000 ] - [ 0.0003108900000000, 0.0010816400000000, -0.0000270600000000 ] - [ -0.0005678500000000, 0.0009645100000000, -0.0002619800000000 ] - [ 0.0000387700000000, -0.0016510600000000, 0.0007532300000000 ] - [ -0.0002179900000000, -0.0021564200000000, 0.0014427600000000 ] - [ 0.0003458200000000, 0.0010845000000000, 0.0005414700000000 ] - [ -0.0001569700000000, 0.0009884400000000, 0.0004709800000000 ] - [ -0.0012138700000000, 0.0072364800000000, -0.0002938900000000 ] - [ -0.0010956200000000, 0.0016482700000000, -0.0002188000000000 ] - [ -0.0020409700000000, 0.0051276900000000, 0.0047850900000000 ] - [ -0.0007040200000000, 0.0005146500000000, 0.0002048500000000 ] - [ 0.0011063400000000, -0.0004535500000000, -0.0014049000000000 ] - [ 0.0012037200000000, -0.0008217600000000, 0.0004409000000000 ] - [ 0.0010928300000000, 0.0022218300000000, 0.0002074700000000 ] - [ 0.0010351800000000, 0.0022669800000000, -0.0001128000000000 ] - [ 0.0004457500000000, -0.0091156900000000, 0.0006193600000000 ] - [ -0.0001999300000000, -0.0064034000000000, 0.0003802000000000 ] - [ 0.0009736600000000, 0.0011926300000000, 0.0000709600000000 ] - [ 0.0012202200000000, 0.0011034600000000, 0.0000789600000000 ] - [ -0.0015108400000000, -0.0009375100000000, 0.0004834200000000 ] - [ -0.0005618300000000, -0.0010389500000000, 0.0003285300000000 ] - [ -0.0004327900000000, -0.0001864200000000, -0.0011704400000000 ] - [ -0.0016522200000000, -0.0005345600000000, -0.0006673600000000 ]- atom: 33 displacement: [ -0.0046467129670797, 0.0000000000000000, 0.0088548324999163 ] forces: - [ 0.0132955100000000, -0.0049065800000000, 0.0170029600000000 ] - [ -0.0020957100000000, -0.0002964600000000, 0.0011182800000000 ] - [ 0.0011077400000000, -0.0003084700000000, 0.0009948400000000 ] - [ 0.0005088100000000, -0.0003503300000000, 0.0010255200000000 ] - [ -0.0009616800000000, -0.0012517200000000, 0.0004619300000000 ] - [ -0.0002337900000000, -0.0004052100000000, -0.0003823900000000 ] - [ -0.0008557400000000, 0.0008689000000000, 0.0001103100000000 ] - [ 0.0000211600000000, -0.0002084600000000, -0.0004089800000000 ] - [ -0.0009420900000000, 0.0014328400000000, -0.0018500500000000 ] - [ -0.0012229100000000, -0.0000656600000000, -0.0013792700000000 ] - [ -0.0025154100000000, -0.0049324400000000, -0.0016211300000000 ] - [ -0.0010362500000000, 0.0002669000000000, -0.0014602800000000 ] - [ -0.0015220300000000, 0.0007327200000000, 0.0028262400000000 ] - [ 0.0053855700000000, 0.0011314700000000, 0.0030669700000000 ] - [ 0.0005928300000000, 0.0000751200000000, 0.0011630100000000 ] - [ 0.0010525200000000, -0.0000518000000000, 0.0009914300000000 ] - [ -0.0236326000000000, -0.0019101400000000, 0.0305323200000000 ] - [ -0.0001013300000000, 0.0003509600000000, -0.0025822700000000 ] - [ 0.0005537400000000, -0.0005925100000000, -0.0003799800000000 ] - [ 0.0007253300000000, -0.0004934100000000, -0.0004822200000000 ] - [ -0.0003142100000000, -0.0011782200000000, 0.0013776800000000 ] - [ -0.0014436200000000, -0.0004284900000000, 0.0015069100000000 ] - [ -0.0002210400000000, 0.0002337600000000, 0.0006575100000000 ] - [ -0.0015772200000000, -0.0003222100000000, 0.0012810800000000 ] - [ -0.0011245200000000, 0.0009589900000000, 0.0003475200000000 ] - [ -0.0000628100000000, 0.0005886400000000, -0.0008335600000000 ] - [ -0.0019749500000000, -0.0010562600000000, 0.0001343000000000 ] - [ 0.0007442800000000, -0.0000146100000000, -0.0022723900000000 ] - [ -0.0033050200000000, 0.0038397000000000, 0.0099083800000000 ] - [ 0.0016890300000000, 0.0005936500000000, 0.0001710400000000 ] - [ 0.0005717400000000, -0.0001177400000000, -0.0002449000000000 ] - [ 0.0007924700000000, 0.0001969500000000, -0.0003187400000000 ] - [ 0.0624385000000000, 0.0804512200000000, -0.2336374600000000 ] - [ -0.0030674100000000, -0.0000045100000000, 0.0001406300000000 ] - [ -0.0007362400000000, -0.0003378300000000, 0.0000885600000000 ] - [ -0.0011206700000000, -0.0003096800000000, 0.0007026400000000 ] - [ 0.0006239900000000, -0.0001282100000000, 0.0001828100000000 ] - [ 0.0013235900000000, 0.0008400000000000, 0.0005811700000000 ] - [ 0.0006451400000000, 0.0001733800000000, 0.0001919500000000 ] - [ 0.0017592100000000, -0.0023140100000000, 0.0008191300000000 ] - [ 0.0017759300000000, 0.0002534000000000, -0.0018117500000000 ] - [ 0.0005193300000000, -0.0005944600000000, -0.0012276800000000 ] - [ 0.0019054400000000, 0.0000081800000000, -0.0030754600000000 ] - [ 0.0000676100000000, 0.0015270300000000, -0.0018125400000000 ] - [ -0.0038163500000000, 0.0002408900000000, 0.0062883300000000 ] - [ 0.0006568000000000, 0.0002967900000000, 0.0026181100000000 ] - [ -0.0012006900000000, 0.0000982400000000, 0.0011462700000000 ] - [ -0.0007685900000000, -0.0000207800000000, 0.0008084800000000 ] - [ 0.0000857100000000, 0.0016836700000000, 0.0004866500000000 ] - [ 0.0004120000000000, 0.0013812300000000, 0.0002942600000000 ] - [ -0.0017316500000000, 0.0005934200000000, 0.0030975700000000 ] - [ 0.0011973500000000, 0.0012721600000000, 0.0009922600000000 ] - [ -0.0013726600000000, 0.0052736600000000, -0.0020974800000000 ] - [ -0.0007853100000000, 0.0002930700000000, -0.0020644400000000 ] - [ -0.0007352800000000, 0.0003306600000000, -0.0010668900000000 ] - [ -0.0000598800000000, 0.0015498400000000, -0.0006439900000000 ] - [ -0.0001231100000000, -0.0002122700000000, 0.0017980900000000 ] - [ -0.0005238400000000, -0.0019176700000000, 0.0029939400000000 ] - [ -0.0001341700000000, -0.0020921800000000, 0.0001921000000000 ] - [ -0.0003034000000000, -0.0015733800000000, 0.0001014400000000 ] - [ 0.0004715200000000, -0.0173141700000000, 0.0028977900000000 ] - [ -0.0002676200000000, -0.0015286500000000, -0.0002803600000000 ] - [ 0.0004419600000000, 0.0001041400000000, -0.0003503100000000 ] - [ -0.0000115300000000, -0.0017198300000000, 0.0000939100000000 ] - [ -0.0405787300000000, -0.0555680700000000, 0.1556381700000000 ] - [ 0.0018377400000000, 0.0002860300000000, 0.0003345400000000 ] - [ -0.0006552000000000, 0.0004588800000000, -0.0004374600000000 ] - [ -0.0000445400000000, 0.0009215100000000, -0.0005674000000000 ] - [ 0.0000549400000000, 0.0013952900000000, -0.0008085600000000 ] - [ 0.0003510600000000, 0.0003880400000000, -0.0005087900000000 ] - [ -0.0001166400000000, -0.0008502700000000, -0.0006222400000000 ] - [ 0.0003433600000000, 0.0018214600000000, -0.0013969100000000 ] - [ -0.0002035500000000, -0.0029567100000000, 0.0019574900000000 ] - [ 0.0003475100000000, 0.0006649800000000, 0.0017271500000000 ] - [ 0.0023390300000000, 0.0010966500000000, 0.0038366300000000 ] - [ -0.0002601400000000, -0.0010725300000000, 0.0022048400000000 ] - [ 0.0058818700000000, 0.0002788900000000, -0.0063373800000000 ] - [ -0.0027736100000000, -0.0005646600000000, -0.0027284600000000 ] - [ 0.0001390000000000, -0.0005086600000000, -0.0010405600000000 ] - [ -0.0004645300000000, -0.0004440600000000, -0.0007375400000000 ] - [ -0.0035010600000000, -0.0024744600000000, 0.0076726200000000 ] - [ 0.0012959900000000, -0.0004290500000000, 0.0006716500000000 ] - [ -0.0007644500000000, 0.0015505500000000, 0.0015122300000000 ] - [ 0.0005253200000000, 0.0006262000000000, 0.0004986600000000 ] - [ 0.0001356100000000, 0.0004284500000000, -0.0009164200000000 ] - [ -0.0002212000000000, -0.0000667000000000, -0.0005022700000000 ] - [ 0.0010731400000000, 0.0005272500000000, -0.0015297600000000 ] - [ -0.0027285200000000, 0.0010456600000000, 0.0022464700000000 ] - [ -0.0033369100000000, 0.0014610900000000, -0.0000679800000000 ] - [ 0.0040512400000000, 0.0033970200000000, -0.0026303300000000 ] - [ -0.0004081500000000, -0.0001109600000000, -0.0003762800000000 ] - [ 0.0004719700000000, -0.0007022700000000, -0.0009004600000000 ] - [ 0.0042480600000000, -0.0032680300000000, -0.0039560800000000 ] - [ -0.0029604400000000, -0.0026901300000000, -0.0005019600000000 ] - [ 0.0005367400000000, 0.0001860300000000, 0.0002788600000000 ] - [ -0.0003493100000000, 0.0001026100000000, 0.0006431800000000 ] - [ -0.0014033800000000, 0.0043575000000000, 0.0009108100000000 ] - [ -0.0007391900000000, 0.0010808400000000, 0.0000660000000000 ] - [ -0.0044755900000000, -0.0053519500000000, 0.0049759200000000 ] - [ -0.0000268500000000, 0.0010183800000000, 0.0002382200000000 ] - [ 0.0012242500000000, 0.0019656800000000, -0.0050225600000000 ] - [ 0.0003462600000000, 0.0002658400000000, -0.0024464700000000 ] - [ 0.0010229700000000, 0.0009691100000000, -0.0002480100000000 ] - [ 0.0010865700000000, 0.0014143300000000, -0.0002620900000000 ] - [ -0.0044964100000000, -0.0019456700000000, 0.0067430800000000 ] - [ 0.0053346300000000, -0.0015257500000000, 0.0062071900000000 ] - [ 0.0009470200000000, -0.0006349600000000, 0.0003224500000000 ] - [ 0.0011719400000000, -0.0007418000000000, 0.0003323700000000 ] - [ 0.0000855700000000, -0.0025672700000000, -0.0012726600000000 ] - [ -0.0018646300000000, -0.0012695400000000, -0.0004346200000000 ] - [ -0.0000578500000000, 0.0001202100000000, -0.0014678000000000 ] - [ -0.0018844400000000, -0.0007682100000000, -0.0002072800000000 ]- atom: 33 displacement: [ 0.0046467129670797, 0.0000000000000000, -0.0088548324999163 ] forces: - [ -0.0118823100000000, 0.0045228400000000, -0.0150456300000000 ] - [ 0.0036517300000000, -0.0001287900000000, 0.0009029100000000 ] - [ 0.0004357600000000, -0.0001235700000000, 0.0010179600000000 ] - [ 0.0010347100000000, -0.0000814200000000, 0.0009884100000000 ] - [ -0.0005899000000000, 0.0008214200000000, -0.0024682600000000 ] - [ -0.0013082100000000, -0.0000245900000000, -0.0016310600000000 ] - [ -0.0006945300000000, -0.0013062000000000, -0.0021158400000000 ] - [ -0.0015557500000000, -0.0002263300000000, -0.0015964000000000 ] - [ -0.0005921900000000, -0.0010059800000000, -0.0001642600000000 ] - [ -0.0003270300000000, 0.0004933300000000, -0.0006364200000000 ] - [ 0.0009731800000000, 0.0053442500000000, -0.0004098600000000 ] - [ -0.0005133200000000, 0.0001639700000000, -0.0005513100000000 ] - [ 0.0030495400000000, -0.0002994100000000, -0.0008206600000000 ] - [ -0.0038443100000000, -0.0006910300000000, -0.0010817500000000 ] - [ 0.0009518000000000, 0.0003537200000000, 0.0008500200000000 ] - [ 0.0004917700000000, 0.0004809700000000, 0.0010194400000000 ] - [ 0.0255813600000000, 0.0013097200000000, -0.0319476000000000 ] - [ 0.0015466200000000, -0.0009815200000000, 0.0017621300000000 ] - [ 0.0008880300000000, -0.0000394200000000, -0.0004283400000000 ] - [ 0.0007208500000000, -0.0001401300000000, -0.0003291900000000 ] - [ -0.0011323700000000, 0.0005433400000000, -0.0005599700000000 ] - [ 0.0000025300000000, -0.0001984800000000, -0.0006958300000000 ] - [ -0.0012249600000000, -0.0008668300000000, 0.0001561500000000 ] - [ 0.0001340200000000, -0.0003186900000000, -0.0004676900000000 ] - [ -0.0003188400000000, -0.0003278400000000, 0.0004634900000000 ] - [ -0.0013854800000000, 0.0000403600000000, 0.0016442400000000 ] - [ 0.0005291700000000, 0.0016854500000000, 0.0006740300000000 ] - [ -0.0022139700000000, 0.0006795800000000, 0.0030688700000000 ] - [ 0.0047304400000000, -0.0031482500000000, -0.0106147700000000 ] - [ -0.0002458600000000, 0.0000411900000000, -0.0009849900000000 ] - [ 0.0008747200000000, 0.0007485600000000, -0.0005690600000000 ] - [ 0.0006500700000000, 0.0004331400000000, -0.0004915700000000 ] - [ -0.0656354500000000, -0.0857687600000000, 0.2447944800000000 ] - [ 0.0011079200000000, -0.0003133600000000, 0.0013487200000000 ] - [ -0.0012134900000000, 0.0000198400000000, 0.0013949500000000 ] - [ -0.0008305300000000, -0.0000077700000000, 0.0007825500000000 ] - [ 0.0013246300000000, -0.0001867400000000, -0.0016669100000000 ] - [ 0.0006293000000000, -0.0011598500000000, -0.0020806200000000 ] - [ 0.0013034900000000, -0.0004930900000000, -0.0016794200000000 ] - [ 0.0001994100000000, 0.0019739000000000, -0.0022970700000000 ] - [ 0.0001784800000000, 0.0000614800000000, 0.0003281000000000 ] - [ 0.0014290100000000, 0.0009122200000000, -0.0002548400000000 ] - [ 0.0000610800000000, 0.0003236100000000, 0.0015872600000000 ] - [ 0.0018811800000000, -0.0012148800000000, 0.0003379000000000 ] - [ 0.0018557100000000, 0.0000851900000000, -0.0048014200000000 ] - [ -0.0026056900000000, 0.0000209600000000, -0.0011372900000000 ] - [ -0.0007509400000000, 0.0002160200000000, 0.0003381000000000 ] - [ -0.0011803200000000, 0.0003360200000000, 0.0006766100000000 ] - [ 0.0003763800000000, 0.0013914100000000, -0.0000864300000000 ] - [ 0.0000500300000000, 0.0016906900000000, 0.0001058500000000 ] - [ 0.0021840800000000, 0.0024710700000000, -0.0026922100000000 ] - [ -0.0007346000000000, 0.0018036900000000, -0.0005931800000000 ] - [ 0.0009208900000000, -0.0021999000000000, 0.0016877100000000 ] - [ 0.0003108800000000, 0.0027730300000000, 0.0016687000000000 ] - [ 0.0002728400000000, 0.0027430300000000, 0.0006621000000000 ] - [ -0.0004057700000000, 0.0015277000000000, 0.0002471000000000 ] - [ -0.0003459100000000, -0.0028618800000000, -0.0021976400000000 ] - [ 0.0000663800000000, -0.0011553000000000, -0.0033789400000000 ] - [ -0.0003278100000000, -0.0009831700000000, -0.0005916700000000 ] - [ -0.0001572100000000, -0.0015007800000000, -0.0005028800000000 ] - [ -0.0000658400000000, 0.0142614200000000, -0.0024271600000000 ] - [ 0.0007314800000000, -0.0015381300000000, 0.0006844200000000 ] - [ 0.0000202400000000, -0.0031713000000000, 0.0007511600000000 ] - [ 0.0004736300000000, -0.0013550800000000, 0.0003078900000000 ] - [ 0.0411941800000000, 0.0619897500000000, -0.1663750500000000 ] - [ -0.0022893800000000, 0.0010493000000000, -0.0016636000000000 ] - [ 0.0002048700000000, 0.0008804700000000, -0.0008810200000000 ] - [ -0.0004048900000000, 0.0004205600000000, -0.0007508600000000 ] - [ 0.0003945300000000, -0.0000544000000000, 0.0021198600000000 ] - [ 0.0000923200000000, 0.0009511400000000, 0.0018302900000000 ] - [ 0.0005707600000000, 0.0021953700000000, 0.0019383400000000 ] - [ 0.0000995600000000, -0.0004682900000000, 0.0027007600000000 ] - [ 0.0006477200000000, 0.0016209100000000, -0.0006388700000000 ] - [ 0.0001084000000000, -0.0019971600000000, -0.0004111600000000 ] - [ -0.0018920700000000, -0.0024381100000000, -0.0025008900000000 ] - [ 0.0007287100000000, -0.0002711900000000, -0.0009027200000000 ] - [ -0.0062965700000000, -0.0016147800000000, 0.0050098900000000 ] - [ 0.0023341100000000, -0.0007823700000000, 0.0014168200000000 ] - [ -0.0005863100000000, -0.0008304200000000, -0.0002760700000000 ] - [ 0.0000145500000000, -0.0008944300000000, -0.0005785800000000 ] - [ 0.0036103200000000, 0.0030942300000000, -0.0062142700000000 ] - [ -0.0011954700000000, 0.0009779700000000, 0.0007244900000000 ] - [ 0.0008576900000000, -0.0009952500000000, -0.0001110000000000 ] - [ -0.0004269800000000, -0.0000696700000000, 0.0008951300000000 ] - [ -0.0002314300000000, 0.0001267100000000, -0.0004751200000000 ] - [ 0.0001230500000000, 0.0006245100000000, -0.0008864400000000 ] - [ -0.0011642900000000, 0.0000289800000000, 0.0001396200000000 ] - [ 0.0026938700000000, -0.0007070900000000, -0.0032689800000000 ] - [ 0.0032286700000000, -0.0020143800000000, -0.0013290600000000 ] - [ -0.0041443600000000, -0.0039806400000000, 0.0012253300000000 ] - [ 0.0003082200000000, -0.0004434100000000, -0.0010198500000000 ] - [ -0.0005663900000000, 0.0001523000000000, -0.0004967500000000 ] - [ -0.0041638900000000, 0.0027345700000000, 0.0053550400000000 ] - [ 0.0030490200000000, 0.0021335000000000, 0.0018872400000000 ] - [ -0.0004369900000000, -0.0007409300000000, 0.0011119600000000 ] - [ 0.0004452000000000, -0.0006558100000000, 0.0007481600000000 ] - [ -0.0007173000000000, -0.0024005300000000, -0.0010213700000000 ] - [ -0.0013808500000000, 0.0008542700000000, -0.0001779900000000 ] - [ 0.0023854500000000, 0.0072068400000000, -0.0051701700000000 ] - [ -0.0020941600000000, 0.0009215300000000, -0.0003518300000000 ] - [ 0.0009100600000000, -0.0000382800000000, 0.0051332100000000 ] - [ 0.0017588400000000, 0.0016609900000000, 0.0025522100000000 ] - [ 0.0010970900000000, 0.0009693800000000, 0.0003573800000000 ] - [ 0.0010324600000000, 0.0005275200000000, 0.0003711200000000 ] - [ 0.0063473000000000, -0.0000141500000000, -0.0066525500000000 ] - [ -0.0031549100000000, -0.0004091600000000, -0.0061334300000000 ] - [ 0.0011710600000000, -0.0012998600000000, -0.0002115300000000 ] - [ 0.0009487000000000, -0.0011930000000000, -0.0002221200000000 ] - [ -0.0022028400000000, 0.0006159200000000, 0.0011656900000000 ] - [ -0.0002532800000000, -0.0006677100000000, 0.0003264700000000 ] - [ -0.0020563200000000, -0.0020445100000000, 0.0013587900000000 ] - [ -0.0002387800000000, -0.0011658400000000, 0.0001003200000000 ]- atom: 49 displacement: [ 0.0099999984237349, 0.0000000000000000, 0.0000056147395312 ] forces: - [ 0.0008078900000000, -0.0002572000000000, 0.0008060700000000 ] - [ 0.0007371100000000, -0.0003376800000000, 0.0011882700000000 ] - [ 0.0007036300000000, -0.0003386300000000, 0.0000226600000000 ] - [ 0.0004581900000000, 0.0001307300000000, 0.0019098900000000 ] - [ -0.0012327200000000, 0.0013661700000000, -0.0034182500000000 ] - [ 0.0012150900000000, -0.0020809300000000, 0.0004737100000000 ] - [ -0.0008616100000000, -0.0005638100000000, -0.0013317000000000 ] - [ -0.0005888900000000, -0.0001259100000000, -0.0006886700000000 ] - [ -0.0028897900000000, -0.0022764800000000, -0.0044242600000000 ] - [ 0.0006160600000000, 0.0006795900000000, -0.0003119700000000 ] - [ -0.0013294800000000, 0.0005046500000000, -0.0013670200000000 ] - [ -0.0001378300000000, -0.0001533300000000, -0.0008576600000000 ] - [ 0.0004233000000000, 0.0003841500000000, 0.0010434500000000 ] - [ 0.0011523000000000, -0.0001152100000000, 0.0010177500000000 ] - [ 0.0060708200000000, -0.0199623600000000, 0.0106870600000000 ] - [ 0.0034957200000000, 0.0015482900000000, 0.0013791400000000 ] - [ 0.0006892100000000, -0.0003920400000000, -0.0005133300000000 ] - [ 0.0007748700000000, -0.0004133000000000, -0.0003273100000000 ] - [ 0.0006532700000000, -0.0001456000000000, -0.0012867400000000 ] - [ 0.0009387200000000, -0.0000456700000000, 0.0004105300000000 ] - [ 0.0008968400000000, 0.0008794400000000, -0.0003511900000000 ] - [ -0.0017483400000000, -0.0026855900000000, 0.0017634800000000 ] - [ -0.0003212800000000, -0.0005390000000000, 0.0002062300000000 ] - [ -0.0013563700000000, -0.0002847200000000, 0.0007010100000000 ] - [ -0.0014680600000000, 0.0019323300000000, 0.0030429400000000 ] - [ 0.0011959500000000, -0.0011969800000000, -0.0014071800000000 ] - [ -0.0010090300000000, -0.0000334300000000, 0.0005703100000000 ] - [ -0.0003939100000000, 0.0004921800000000, 0.0002589800000000 ] - [ 0.0001620900000000, 0.0003243700000000, -0.0002901900000000 ] - [ 0.0012853900000000, 0.0005618100000000, -0.0003862300000000 ] - [ -0.0004249600000000, 0.0189565900000000, -0.0048523400000000 ] - [ 0.0030993500000000, 0.0002299800000000, -0.0006022700000000 ] - [ -0.0010582800000000, -0.0002487800000000, 0.0005370100000000 ] - [ -0.0008985800000000, -0.0002134700000000, 0.0009894500000000 ] - [ -0.0013370700000000, 0.0006083700000000, -0.0016591200000000 ] - [ -0.0002741200000000, -0.0002377800000000, 0.0022010200000000 ] - [ 0.0028563100000000, 0.0034148400000000, -0.0010500700000000 ] - [ 0.0024417300000000, -0.0027749100000000, -0.0005928300000000 ] - [ 0.0011391300000000, -0.0012040100000000, -0.0012297300000000 ] - [ 0.0013551000000000, 0.0006840600000000, -0.0003490000000000 ] - [ 0.0003292700000000, 0.0004003100000000, -0.0009557100000000 ] - [ 0.0013054500000000, 0.0001702200000000, -0.0009119500000000 ] - [ 0.0008436000000000, -0.0000366500000000, -0.0007046100000000 ] - [ 0.0010467700000000, 0.0000913200000000, -0.0007910100000000 ] - [ -0.0014154400000000, 0.0001805100000000, 0.0007510100000000 ] - [ -0.0005069900000000, -0.0000258900000000, 0.0007158000000000 ] - [ -0.0080221200000000, -0.0069930200000000, -0.0026837500000000 ] - [ 0.0003717800000000, 0.0004116000000000, 0.0008889000000000 ] - [ -0.0582371600000000, 0.0405925000000000, -0.0050450400000000 ] - [ 0.0024795300000000, 0.0014838000000000, 0.0002011100000000 ] - [ 0.0000509600000000, 0.0015471200000000, 0.0001843100000000 ] - [ 0.0005018000000000, 0.0014707200000000, 0.0001772800000000 ] - [ -0.0010725100000000, 0.0014637600000000, -0.0002669400000000 ] - [ 0.0002303500000000, 0.0011771500000000, -0.0002987100000000 ] - [ -0.0010729400000000, 0.0009319100000000, 0.0004252000000000 ] - [ 0.0002290200000000, 0.0017644900000000, -0.0005217800000000 ] - [ -0.0001363300000000, -0.0016914000000000, -0.0003194100000000 ] - [ -0.0003307600000000, -0.0016277900000000, -0.0000588200000000 ] - [ 0.0048462600000000, -0.0007597200000000, -0.0033152800000000 ] - [ 0.0110227100000000, -0.0031118100000000, 0.0077198200000000 ] - [ 0.0002345900000000, -0.0015781500000000, -0.0003529100000000 ] - [ 0.0002960500000000, -0.0016330700000000, 0.0006537900000000 ] - [ 0.0002542200000000, -0.0013141400000000, -0.0004603200000000 ] - [ 0.0002523700000000, -0.0014899200000000, 0.0008460500000000 ] - [ -0.0001447800000000, 0.0007067800000000, -0.0003997900000000 ] - [ -0.0003084300000000, 0.0008758700000000, -0.0009112000000000 ] - [ -0.0001956500000000, 0.0004059200000000, 0.0011724000000000 ] - [ -0.0002986600000000, 0.0004891100000000, -0.0021395400000000 ] - [ -0.0024607400000000, -0.0038437000000000, 0.0037661800000000 ] - [ -0.0016996700000000, 0.0077431700000000, -0.0016681100000000 ] - [ 0.0000813800000000, 0.0010908800000000, 0.0012764200000000 ] - [ 0.0003663000000000, 0.0003651200000000, -0.0000968500000000 ] - [ 0.0043494000000000, -0.0013489900000000, 0.0011411300000000 ] - [ -0.0017346900000000, -0.0001969300000000, 0.0006735300000000 ] - [ 0.0010123000000000, -0.0000857400000000, 0.0008586400000000 ] - [ -0.0004005800000000, -0.0008429900000000, 0.0005653900000000 ] - [ 0.0002339500000000, -0.0006106800000000, -0.0006504600000000 ] - [ -0.0008982300000000, -0.0005777600000000, -0.0005810000000000 ] - [ 0.0429901400000000, -0.0319886800000000, 0.0006594400000000 ] - [ -0.0036149200000000, -0.0008287600000000, -0.0010205100000000 ] - [ -0.0000226300000000, 0.0015616000000000, 0.0013755000000000 ] - [ -0.0002567300000000, -0.0005891000000000, -0.0002198500000000 ] - [ -0.0009823000000000, -0.0012154000000000, 0.0023930200000000 ] - [ -0.0016629200000000, 0.0021733600000000, -0.0007903300000000 ] - [ -0.0080777200000000, -0.0008330900000000, -0.0046150800000000 ] - [ -0.0012643900000000, 0.0018863800000000, 0.0031869300000000 ] - [ -0.0001457400000000, 0.0005296900000000, -0.0008171300000000 ] - [ 0.0000476300000000, 0.0001414300000000, -0.0006056600000000 ] - [ -0.0007062400000000, -0.0001280600000000, -0.0007457800000000 ] - [ 0.0008944000000000, -0.0003198700000000, -0.0006291100000000 ] - [ -0.0003186600000000, -0.0003465100000000, -0.0009798600000000 ] - [ 0.0002590000000000, -0.0000230000000000, 0.0002872400000000 ] - [ 0.0003080400000000, -0.0001474200000000, 0.0007097300000000 ] - [ -0.0002050100000000, -0.0001763600000000, 0.0006864800000000 ] - [ 0.0060321200000000, -0.0007569600000000, 0.0014513800000000 ] - [ -0.0024920700000000, -0.0003349600000000, 0.0007268800000000 ] - [ -0.0010287600000000, 0.0011146900000000, 0.0017528900000000 ] - [ -0.0014441900000000, 0.0008333900000000, -0.0016788400000000 ] - [ -0.0010296400000000, 0.0009544500000000, 0.0002353700000000 ] - [ -0.0011011200000000, 0.0011445700000000, -0.0003238000000000 ] - [ 0.0009725600000000, 0.0000651100000000, 0.0003384500000000 ] - [ 0.0010825100000000, 0.0020311200000000, -0.0000827500000000 ] - [ -0.0011735800000000, 0.0033036300000000, 0.0019671500000000 ] - [ 0.0000905200000000, -0.0025099600000000, -0.0021472200000000 ] - [ 0.0011965600000000, -0.0008562300000000, 0.0000243300000000 ] - [ 0.0009182600000000, -0.0007947000000000, 0.0000699900000000 ] - [ 0.0037093100000000, -0.0012426200000000, -0.0015117600000000 ] - [ -0.0000588200000000, -0.0013107500000000, 0.0005247200000000 ] - [ 0.0040237700000000, -0.0005232300000000, -0.0004071200000000 ] - [ -0.0032760300000000, -0.0007858300000000, -0.0001026100000000 ] - [ 0.0009990800000000, -0.0006177100000000, -0.0004546500000000 ] - [ -0.0019025800000000, -0.0010748500000000, -0.0000531200000000 ]- atom: 49 displacement: [ -0.0099999984237349, 0.0000000000000000, -0.0000056147395312 ] forces: - [ 0.0007357300000000, -0.0001776300000000, 0.0012060200000000 ] - [ 0.0008069700000000, -0.0000956600000000, 0.0008239800000000 ] - [ 0.0008427100000000, -0.0000880300000000, 0.0019892300000000 ] - [ 0.0010747200000000, -0.0005608500000000, 0.0000957200000000 ] - [ -0.0002997800000000, -0.0017983900000000, 0.0014115400000000 ] - [ -0.0027536300000000, 0.0016356300000000, -0.0024788700000000 ] - [ -0.0006759800000000, 0.0001231000000000, -0.0006828700000000 ] - [ -0.0009563100000000, -0.0003064500000000, -0.0013241900000000 ] - [ 0.0013306700000000, 0.0027083800000000, 0.0024221200000000 ] - [ -0.0021615300000000, -0.0002532800000000, -0.0017073700000000 ] - [ -0.0002136000000000, -0.0000753800000000, -0.0006424200000000 ] - [ -0.0014054700000000, 0.0005846300000000, -0.0011549300000000 ] - [ 0.0011222400000000, 0.0000436300000000, 0.0009697100000000 ] - [ 0.0003913000000000, 0.0005425800000000, 0.0009949700000000 ] - [ -0.0045294900000000, 0.0205765500000000, -0.0087848000000000 ] - [ -0.0019439800000000, -0.0010957500000000, 0.0006373900000000 ] - [ 0.0007580000000000, -0.0002438300000000, -0.0002999000000000 ] - [ 0.0006714600000000, -0.0002225700000000, -0.0004854600000000 ] - [ 0.0007999600000000, -0.0004838200000000, 0.0004648700000000 ] - [ 0.0005051100000000, -0.0005820300000000, -0.0012194500000000 ] - [ -0.0023440900000000, -0.0015196500000000, 0.0011695500000000 ] - [ 0.0002897800000000, 0.0020486100000000, -0.0009488100000000 ] - [ -0.0011195000000000, -0.0000935300000000, 0.0006052700000000 ] - [ -0.0000941500000000, -0.0003535100000000, 0.0001092500000000 ] - [ 0.0000255200000000, -0.0013032000000000, -0.0022392000000000 ] - [ -0.0026247500000000, 0.0018100300000000, 0.0021981000000000 ] - [ -0.0004364700000000, 0.0006658700000000, 0.0002440100000000 ] - [ -0.0010514100000000, 0.0001387700000000, 0.0005535100000000 ] - [ 0.0012804800000000, 0.0003102900000000, -0.0005192300000000 ] - [ 0.0001607300000000, 0.0000667800000000, -0.0004268400000000 ] - [ 0.0018208000000000, -0.0182725100000000, 0.0040104300000000 ] - [ -0.0016477800000000, 0.0004103000000000, -0.0002074800000000 ] - [ -0.0008923400000000, -0.0000720000000000, 0.0009506800000000 ] - [ -0.0010523500000000, -0.0001082600000000, 0.0004988600000000 ] - [ -0.0006170200000000, -0.0009154700000000, 0.0031360300000000 ] - [ -0.0016766900000000, -0.0000754500000000, -0.0007185200000000 ] - [ -0.0009137500000000, -0.0037650800000000, -0.0004346200000000 ] - [ -0.0004893200000000, 0.0024398100000000, -0.0008891700000000 ] - [ 0.0008176600000000, 0.0008809300000000, -0.0002579000000000 ] - [ 0.0005906600000000, -0.0010060400000000, -0.0011389000000000 ] - [ 0.0016239800000000, -0.0000822400000000, -0.0005287700000000 ] - [ 0.0006479800000000, 0.0001570200000000, -0.0005935700000000 ] - [ 0.0011088100000000, 0.0003550300000000, -0.0007833800000000 ] - [ 0.0009040400000000, 0.0002252300000000, -0.0007001700000000 ] - [ -0.0005330800000000, 0.0001395400000000, 0.0007368700000000 ] - [ -0.0014438700000000, 0.0003401700000000, 0.0007716800000000 ] - [ 0.0061478500000000, 0.0072222500000000, 0.0041406000000000 ] - [ -0.0023218900000000, -0.0000850800000000, 0.0006033500000000 ] - [ 0.0576579800000000, -0.0368756100000000, 0.0056149800000000 ] - [ -0.0020159500000000, 0.0015919400000000, 0.0002000400000000 ] - [ 0.0004120000000000, 0.0015171000000000, 0.0002171600000000 ] - [ -0.0000395500000000, 0.0015962200000000, 0.0002239200000000 ] - [ 0.0006127000000000, 0.0016051700000000, -0.0001334100000000 ] - [ -0.0006893800000000, 0.0018879500000000, -0.0001052600000000 ] - [ 0.0006129800000000, 0.0021412800000000, -0.0008255200000000 ] - [ -0.0006909300000000, 0.0013094900000000, 0.0001168600000000 ] - [ -0.0003229000000000, -0.0013853100000000, -0.0000803900000000 ] - [ -0.0001319900000000, -0.0014475800000000, -0.0003414000000000 ] - [ -0.0053563000000000, -0.0023075700000000, 0.0029508600000000 ] - [ -0.0113314700000000, 0.0000389200000000, -0.0079948500000000 ] - [ 0.0002274000000000, -0.0014959400000000, 0.0007537600000000 ] - [ 0.0001653600000000, -0.0014393100000000, -0.0002535000000000 ] - [ 0.0002118400000000, -0.0017519300000000, 0.0008592500000000 ] - [ 0.0002079100000000, -0.0015794100000000, -0.0004464700000000 ] - [ -0.0003057900000000, 0.0006366200000000, -0.0009173600000000 ] - [ -0.0001401900000000, 0.0004678200000000, -0.0004046100000000 ] - [ -0.0002643900000000, 0.0009293300000000, -0.0024817400000000 ] - [ -0.0001425600000000, 0.0008462800000000, 0.0008277500000000 ] - [ 0.0029129200000000, 0.0052090900000000, -0.0024716800000000 ] - [ 0.0021659800000000, -0.0063740000000000, 0.0029746700000000 ] - [ 0.0003610200000000, 0.0002546000000000, 0.0000391700000000 ] - [ 0.0000899200000000, 0.0009799400000000, 0.0014145600000000 ] - [ -0.0039088600000000, 0.0000097600000000, 0.0001699000000000 ] - [ 0.0021743300000000, -0.0011386400000000, 0.0006553500000000 ] - [ -0.0005642700000000, -0.0012538600000000, 0.0004560100000000 ] - [ 0.0008514100000000, -0.0004969900000000, 0.0007534200000000 ] - [ -0.0006870000000000, -0.0007233500000000, -0.0006687200000000 ] - [ 0.0004498900000000, -0.0007565300000000, -0.0007354300000000 ] - [ -0.0429591300000000, 0.0297817100000000, -0.0019476600000000 ] - [ 0.0031566400000000, -0.0005233400000000, -0.0002993900000000 ] - [ 0.0001250100000000, -0.0009993700000000, 0.0000194800000000 ] - [ 0.0003522800000000, 0.0011484200000000, 0.0016164400000000 ] - [ 0.0010906600000000, 0.0017676100000000, -0.0010084700000000 ] - [ 0.0017551100000000, -0.0016183900000000, 0.0021786400000000 ] - [ 0.0080162400000000, 0.0013791600000000, 0.0032511000000000 ] - [ 0.0015244600000000, -0.0013145100000000, -0.0047485300000000 ] - [ 0.0000477200000000, 0.0000272600000000, -0.0005771800000000 ] - [ -0.0001420200000000, 0.0004152500000000, -0.0007873600000000 ] - [ 0.0006100300000000, -0.0004214400000000, -0.0006499800000000 ] - [ -0.0009903100000000, -0.0002329500000000, -0.0007613100000000 ] - [ 0.0002216900000000, -0.0002103300000000, -0.0004139500000000 ] - [ -0.0003508600000000, -0.0005214400000000, -0.0016572300000000 ] - [ -0.0002096000000000, -0.0004019200000000, 0.0006851400000000 ] - [ 0.0003013500000000, -0.0003739200000000, 0.0007070000000000 ] - [ -0.0059370000000000, 0.0001717600000000, -0.0000496500000000 ] - [ 0.0025862100000000, -0.0002235500000000, 0.0006591400000000 ] - [ -0.0010908800000000, 0.0008200600000000, -0.0018594400000000 ] - [ -0.0006714900000000, 0.0011015300000000, 0.0015673400000000 ] - [ -0.0010906600000000, 0.0009840700000000, -0.0003438800000000 ] - [ -0.0010169700000000, 0.0007931200000000, 0.0002157200000000 ] - [ 0.0011440600000000, 0.0018771400000000, -0.0002304400000000 ] - [ 0.0010419700000000, -0.0000897100000000, 0.0001930400000000 ] - [ 0.0032711500000000, -0.0013883300000000, -0.0018601900000000 ] - [ 0.0020498600000000, 0.0044248000000000, 0.0022614100000000 ] - [ 0.0009230000000000, -0.0010764300000000, 0.0000837900000000 ] - [ 0.0012028400000000, -0.0011367500000000, 0.0000411100000000 ] - [ -0.0015918500000000, -0.0006960600000000, 0.0016064500000000 ] - [ 0.0021740500000000, -0.0006325900000000, -0.0004032600000000 ] - [ -0.0061414500000000, -0.0013135400000000, 0.0002956300000000 ] - [ 0.0011546300000000, -0.0011439300000000, -0.0000070500000000 ] - [ -0.0031211400000000, -0.0012944800000000, 0.0003363900000000 ] - [ -0.0002166900000000, -0.0008637700000000, -0.0000571100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009499700000000, 0.0007592600000000, 0.0010815400000000 ] - [ 0.0006083400000000, 0.0009430600000000, 0.0006681300000000 ] - [ 0.0004217200000000, -0.0013053700000000, 0.0009833700000000 ] - [ 0.0009329600000000, -0.0019389700000000, 0.0015594200000000 ] - [ 0.0021483400000000, -0.0004946700000000, -0.0049221100000000 ] - [ -0.0020762800000000, -0.0013220900000000, -0.0014738600000000 ] - [ -0.0015460400000000, 0.0021837200000000, -0.0002568000000000 ] - [ -0.0002795900000000, 0.0006909400000000, -0.0007076700000000 ] - [ -0.0027742100000000, 0.0011635800000000, 0.0068364100000000 ] - [ -0.0006988000000000, -0.0006303000000000, -0.0010140500000000 ] - [ -0.0007115900000000, 0.0021673700000000, -0.0018205900000000 ] - [ -0.0011397100000000, 0.0014232100000000, -0.0010182900000000 ] - [ 0.0017657700000000, 0.0029379400000000, 0.0017174100000000 ] - [ 0.0002836900000000, 0.0013634500000000, 0.0009809000000000 ] - [ -0.0153762200000000, 0.0143894500000000, -0.0098880000000000 ] - [ 0.0016597300000000, -0.0016858400000000, 0.0009175000000000 ] - [ 0.0006379800000000, 0.0009902600000000, -0.0005791100000000 ] - [ 0.0005482300000000, 0.0007373700000000, -0.0003023600000000 ] - [ 0.0010744500000000, -0.0024147900000000, 0.0001219300000000 ] - [ 0.0009238400000000, -0.0015601500000000, -0.0008511900000000 ] - [ 0.0007347200000000, -0.0010094100000000, -0.0003000800000000 ] - [ -0.0051683300000000, 0.0004619100000000, -0.0039099800000000 ] - [ -0.0012712400000000, 0.0006933000000000, 0.0006925800000000 ] - [ 0.0006761900000000, 0.0019857700000000, 0.0011251400000000 ] - [ 0.0012760100000000, -0.0010938300000000, 0.0031067400000000 ] - [ -0.0010957000000000, -0.0006248700000000, 0.0004759000000000 ] - [ -0.0010259000000000, 0.0019559700000000, 0.0001975900000000 ] - [ -0.0007058900000000, 0.0016018500000000, 0.0003772300000000 ] - [ -0.0010652200000000, 0.0057271000000000, 0.0004025200000000 ] - [ 0.0012933500000000, 0.0015013000000000, -0.0003673800000000 ] - [ 0.0142275900000000, 0.0253778400000000, -0.0082251300000000 ] - [ -0.0010074400000000, -0.0007814700000000, -0.0003026400000000 ] - [ -0.0010244300000000, 0.0011425300000000, 0.0008788900000000 ] - [ -0.0008333800000000, 0.0009442700000000, 0.0006421200000000 ] - [ -0.0005089300000000, -0.0021193100000000, -0.0000674100000000 ] - [ -0.0014634400000000, -0.0015753300000000, 0.0001870600000000 ] - [ 0.0073998900000000, 0.0002238100000000, -0.0015723100000000 ] - [ -0.0020081600000000, -0.0005774100000000, -0.0009139600000000 ] - [ -0.0005061100000000, 0.0021962500000000, -0.0001613900000000 ] - [ 0.0021979700000000, 0.0019802900000000, -0.0001145500000000 ] - [ 0.0013612600000000, -0.0012514800000000, 0.0009561200000000 ] - [ 0.0009206100000000, -0.0007500900000000, -0.0012111800000000 ] - [ 0.0009687700000000, 0.0014082000000000, -0.0013735900000000 ] - [ 0.0010967200000000, 0.0013805700000000, -0.0007203800000000 ] - [ -0.0005191500000000, 0.0047535500000000, -0.0008465200000000 ] - [ -0.0012369600000000, 0.0011188200000000, 0.0008117700000000 ] - [ -0.0074842000000000, 0.0206732400000000, 0.0152781900000000 ] - [ -0.0006571300000000, -0.0008705600000000, 0.0009044900000000 ] - [ 0.0404818600000000, -0.3630441300000000, 0.0196745500000000 ] - [ 0.0001765900000000, -0.0007911800000000, 0.0006139000000000 ] - [ 0.0002467700000000, 0.0062967200000000, 0.0000618500000000 ] - [ 0.0001684000000000, 0.0032907200000000, 0.0000705100000000 ] - [ 0.0003728900000000, 0.0027912600000000, 0.0010347800000000 ] - [ -0.0004574500000000, 0.0017176000000000, -0.0004034300000000 ] - [ -0.0001610000000000, 0.0027761200000000, -0.0020205300000000 ] - [ 0.0001249000000000, 0.0017040700000000, 0.0000507000000000 ] - [ -0.0003862100000000, 0.0011212300000000, -0.0002633800000000 ] - [ -0.0003192600000000, 0.0011356800000000, -0.0003674400000000 ] - [ 0.0005650200000000, -0.0068603600000000, -0.0002322600000000 ] - [ -0.0018612400000000, -0.0087795400000000, -0.0008421000000000 ] - [ 0.0002724300000000, -0.0006109500000000, 0.0002210100000000 ] - [ 0.0003288400000000, -0.0009050700000000, 0.0002108400000000 ] - [ 0.0000125400000000, -0.0017950200000000, -0.0000981600000000 ] - [ 0.0001860200000000, -0.0017541600000000, -0.0003212100000000 ] - [ -0.0002633700000000, -0.0008436200000000, -0.0007450400000000 ] - [ 0.0000231400000000, -0.0006149200000000, -0.0004525900000000 ] - [ -0.0000783300000000, 0.0015713900000000, -0.0004589300000000 ] - [ -0.0007420500000000, 0.0014930500000000, -0.0003342500000000 ] - [ -0.0057599200000000, 0.0045524800000000, 0.0035978200000000 ] - [ 0.0062182500000000, 0.0043853200000000, 0.0021581700000000 ] - [ 0.0015198700000000, -0.0022065400000000, 0.0000633300000000 ] - [ -0.0007380300000000, -0.0022616200000000, 0.0001854400000000 ] - [ -0.0026690500000000, -0.0010635200000000, -0.0038674500000000 ] - [ 0.0003252300000000, -0.0003943800000000, 0.0007512300000000 ] - [ 0.0006888900000000, -0.0030017000000000, 0.0015877500000000 ] - [ 0.0003024200000000, -0.0016495400000000, 0.0007785200000000 ] - [ -0.0011145100000000, -0.0069873800000000, -0.0009811300000000 ] - [ -0.0001625900000000, -0.0025755500000000, -0.0004241000000000 ] - [ -0.0317081100000000, 0.2540250200000000, -0.0177247900000000 ] - [ 0.0001102100000000, 0.0020740800000000, -0.0014591400000000 ] - [ 0.0021125700000000, -0.0010826200000000, -0.0005836500000000 ] - [ -0.0014774000000000, -0.0007756600000000, -0.0007670000000000 ] - [ -0.0032929600000000, -0.0016184000000000, 0.0039762100000000 ] - [ 0.0027401700000000, -0.0021756800000000, 0.0029595700000000 ] - [ -0.0002499700000000, 0.0074149100000000, -0.0011548400000000 ] - [ 0.0004724100000000, 0.0107413300000000, -0.0006319600000000 ] - [ -0.0002647800000000, -0.0021310600000000, -0.0007103900000000 ] - [ 0.0002402500000000, -0.0025684700000000, -0.0009019600000000 ] - [ -0.0001331400000000, -0.0009977000000000, -0.0008353400000000 ] - [ -0.0000949900000000, -0.0016453900000000, 0.0017341500000000 ] - [ 0.0000564600000000, -0.0002200600000000, -0.0004691300000000 ] - [ -0.0007002400000000, -0.0017935600000000, -0.0048912500000000 ] - [ 0.0001052700000000, -0.0031648900000000, 0.0009079000000000 ] - [ 0.0000847700000000, -0.0019157300000000, 0.0006747000000000 ] - [ -0.0004866800000000, 0.0113611700000000, 0.0004001100000000 ] - [ 0.0001780500000000, 0.0019779100000000, 0.0006808800000000 ] - [ -0.0006369600000000, 0.0031987000000000, -0.0000279400000000 ] - [ -0.0012232700000000, 0.0027614300000000, 0.0003014400000000 ] - [ -0.0010762300000000, -0.0007494900000000, -0.0001206000000000 ] - [ -0.0010969300000000, -0.0005782700000000, -0.0000380900000000 ] - [ -0.0003343300000000, -0.0014146300000000, 0.0007006900000000 ] - [ 0.0026638100000000, -0.0015881100000000, 0.0008144500000000 ] - [ 0.0065483100000000, 0.0021894300000000, -0.0021779300000000 ] - [ -0.0041802100000000, 0.0025504400000000, -0.0034030000000000 ] - [ 0.0009733600000000, -0.0033348500000000, -0.0006051600000000 ] - [ 0.0011023700000000, -0.0025211900000000, 0.0000725800000000 ] - [ 0.0008905600000000, 0.0037094600000000, 0.0040944400000000 ] - [ 0.0011415700000000, 0.0009712100000000, 0.0001609400000000 ] - [ 0.0010133600000000, 0.0289570700000000, 0.0020021600000000 ] - [ -0.0011616400000000, -0.0003881300000000, -0.0003290100000000 ] - [ -0.0005243600000000, -0.0089047300000000, 0.0002286500000000 ] - [ -0.0010164200000000, -0.0019302800000000, -0.0001085200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005915100000000, -0.0011895600000000, 0.0009314100000000 ] - [ 0.0009408000000000, -0.0013733000000000, 0.0013520400000000 ] - [ 0.0011230200000000, 0.0008680700000000, 0.0010298000000000 ] - [ 0.0006043000000000, 0.0014897000000000, 0.0004451600000000 ] - [ -0.0037102800000000, 0.0000964000000000, 0.0029379100000000 ] - [ 0.0005320800000000, 0.0009217700000000, -0.0005443000000000 ] - [ -0.0000010300000000, -0.0026176100000000, -0.0017535200000000 ] - [ -0.0012601400000000, -0.0011290900000000, -0.0013022200000000 ] - [ 0.0012443800000000, -0.0006770100000000, -0.0088852700000000 ] - [ -0.0008501100000000, 0.0010712200000000, -0.0010040800000000 ] - [ -0.0008350400000000, -0.0017414800000000, -0.0001989600000000 ] - [ -0.0004039900000000, -0.0009978400000000, -0.0009950500000000 ] - [ -0.0002424800000000, -0.0025317800000000, 0.0002806200000000 ] - [ 0.0012668500000000, -0.0009321600000000, 0.0010319300000000 ] - [ 0.0167880400000000, -0.0139387700000000, 0.0118030300000000 ] - [ -0.0001200400000000, 0.0020999400000000, 0.0010951000000000 ] - [ 0.0008059100000000, -0.0016237400000000, -0.0002278600000000 ] - [ 0.0008974400000000, -0.0013701100000000, -0.0005104600000000 ] - [ 0.0003806300000000, 0.0017680000000000, -0.0009397000000000 ] - [ 0.0005212600000000, 0.0009231400000000, 0.0000377100000000 ] - [ -0.0021859500000000, 0.0003922600000000, 0.0011189300000000 ] - [ 0.0037750100000000, -0.0010775600000000, 0.0047783400000000 ] - [ -0.0001767400000000, -0.0013328700000000, 0.0001198500000000 ] - [ -0.0021177600000000, -0.0026261100000000, -0.0003114700000000 ] - [ -0.0027215600000000, 0.0017611800000000, -0.0022823300000000 ] - [ -0.0003592900000000, 0.0012795900000000, 0.0003490200000000 ] - [ -0.0004209400000000, -0.0013305000000000, 0.0006123600000000 ] - [ -0.0007351300000000, -0.0009734100000000, 0.0004330000000000 ] - [ 0.0025494800000000, -0.0051567700000000, -0.0012322200000000 ] - [ 0.0001480900000000, -0.0008671500000000, -0.0004463200000000 ] - [ -0.0125916500000000, -0.0244196000000000, 0.0072640900000000 ] - [ 0.0024507600000000, 0.0014071300000000, -0.0005091300000000 ] - [ -0.0009244200000000, -0.0014599300000000, 0.0006026500000000 ] - [ -0.0011191800000000, -0.0012624200000000, 0.0008440200000000 ] - [ -0.0014430100000000, 0.0017898200000000, 0.0015640400000000 ] - [ -0.0004879000000000, 0.0012538600000000, 0.0013013300000000 ] - [ -0.0055066200000000, -0.0005107200000000, 0.0000923900000000 ] - [ 0.0039873300000000, 0.0002856700000000, -0.0005715900000000 ] - [ 0.0024555400000000, -0.0025262200000000, -0.0013325900000000 ] - [ -0.0002406600000000, -0.0023032900000000, -0.0013712800000000 ] - [ 0.0005861500000000, 0.0015795400000000, -0.0024453900000000 ] - [ 0.0010271100000000, 0.0010929100000000, -0.0002953100000000 ] - [ 0.0009816400000000, -0.0010955200000000, -0.0001167800000000 ] - [ 0.0008557600000000, -0.0010666000000000, -0.0007655300000000 ] - [ -0.0014414200000000, -0.0044861100000000, 0.0023722500000000 ] - [ -0.0007120600000000, -0.0007991500000000, 0.0006770800000000 ] - [ 0.0054318600000000, -0.0201223300000000, -0.0136032100000000 ] - [ -0.0012960900000000, 0.0011819200000000, 0.0005818000000000 ] - [ -0.0370407800000000, 0.3507440200000000, -0.0175792200000000 ] - [ 0.0002841200000000, 0.0038648100000000, -0.0002117900000000 ] - [ 0.0002152500000000, -0.0032538500000000, 0.0003400700000000 ] - [ 0.0002930800000000, -0.0002261000000000, 0.0003311700000000 ] - [ -0.0008345400000000, 0.0002951000000000, -0.0014461300000000 ] - [ -0.0000022300000000, 0.0013688600000000, 0.0000039400000000 ] - [ -0.0003035900000000, 0.0002802400000000, 0.0016194000000000 ] - [ -0.0005845400000000, 0.0013557800000000, -0.0004513200000000 ] - [ -0.0000797500000000, -0.0042001900000000, -0.0001361800000000 ] - [ -0.0001378000000000, -0.0042138000000000, -0.0000298100000000 ] - [ -0.0009818200000000, 0.0038149000000000, -0.0001914600000000 ] - [ 0.0012898700000000, 0.0057588100000000, 0.0003833500000000 ] - [ 0.0001891700000000, -0.0024513800000000, 0.0001807200000000 ] - [ 0.0001340400000000, -0.0021548200000000, 0.0001906300000000 ] - [ 0.0004488600000000, -0.0012866700000000, 0.0004978400000000 ] - [ 0.0002737100000000, -0.0013280100000000, 0.0007209100000000 ] - [ -0.0001854100000000, 0.0021763000000000, -0.0005690100000000 ] - [ -0.0004777700000000, 0.0019483300000000, -0.0008653600000000 ] - [ -0.0003750200000000, -0.0002167100000000, -0.0008585000000000 ] - [ 0.0002981500000000, -0.0001418900000000, -0.0009744500000000 ] - [ 0.0062262700000000, -0.0032852100000000, -0.0022996700000000 ] - [ -0.0058128200000000, -0.0031523600000000, -0.0008514400000000 ] - [ -0.0010636500000000, 0.0035564900000000, 0.0012544500000000 ] - [ 0.0011842900000000, 0.0036116400000000, 0.0011260900000000 ] - [ 0.0031307500000000, -0.0003093700000000, 0.0051853000000000 ] - [ 0.0001297800000000, -0.0009616300000000, 0.0005697700000000 ] - [ -0.0002337100000000, 0.0016762100000000, -0.0002667300000000 ] - [ 0.0001457700000000, 0.0003199200000000, 0.0005361500000000 ] - [ 0.0006763900000000, 0.0057224600000000, -0.0003297400000000 ] - [ -0.0002885400000000, 0.0012392500000000, -0.0008940800000000 ] - [ 0.0285005700000000, -0.2385368000000000, 0.0149918500000000 ] - [ -0.0005540400000000, -0.0034063600000000, 0.0001453800000000 ] - [ -0.0020363400000000, 0.0016234900000000, 0.0019953600000000 ] - [ 0.0015910400000000, 0.0013179700000000, 0.0021784000000000 ] - [ 0.0033814300000000, 0.0021828400000000, -0.0025745900000000 ] - [ -0.0026478200000000, 0.0027436400000000, -0.0015704800000000 ] - [ 0.0000889900000000, -0.0068771800000000, -0.0002616600000000 ] - [ -0.0005281300000000, -0.0102192100000000, -0.0007905900000000 ] - [ 0.0001755700000000, 0.0026947200000000, -0.0006796700000000 ] - [ -0.0003466100000000, 0.0031336900000000, -0.0004851000000000 ] - [ 0.0000383100000000, 0.0004357500000000, -0.0005562200000000 ] - [ 0.0000003000000000, 0.0010809200000000, -0.0031535900000000 ] - [ -0.0001525800000000, -0.0003229200000000, -0.0009249900000000 ] - [ 0.0006001300000000, 0.0012524400000000, 0.0034892900000000 ] - [ -0.0000106900000000, 0.0026234000000000, 0.0004739500000000 ] - [ 0.0000126200000000, 0.0013661500000000, 0.0007170100000000 ] - [ 0.0005796000000000, -0.0119458600000000, 0.0009801400000000 ] - [ -0.0000779200000000, -0.0025364000000000, 0.0007185700000000 ] - [ -0.0014883600000000, -0.0012769900000000, -0.0000832200000000 ] - [ -0.0008954500000000, -0.0008387700000000, -0.0004110200000000 ] - [ -0.0010429400000000, 0.0026927100000000, 0.0000110500000000 ] - [ -0.0010238200000000, 0.0025217600000000, -0.0000718400000000 ] - [ 0.0024757500000000, 0.0033517500000000, -0.0006011700000000 ] - [ -0.0005678700000000, 0.0035287000000000, -0.0007173200000000 ] - [ -0.0044257000000000, -0.0002287100000000, 0.0022934000000000 ] - [ 0.0062930700000000, -0.0005801200000000, 0.0035038000000000 ] - [ 0.0011486600000000, 0.0014046200000000, 0.0007270800000000 ] - [ 0.0010174600000000, 0.0005847200000000, 0.0000367200000000 ] - [ 0.0012244200000000, -0.0056208500000000, -0.0040289600000000 ] - [ 0.0009809600000000, -0.0029002200000000, -0.0000497700000000 ] - [ -0.0032233000000000, -0.0329394900000000, -0.0021820900000000 ] - [ -0.0009545500000000, -0.0015627300000000, 0.0002201100000000 ] - [ -0.0015869600000000, 0.0069727100000000, -0.0003350200000000 ] - [ -0.0011048100000000, 0.0000061100000000, -0.0000010000000000 ]- atom: 49 displacement: [ -0.0046467129670797, 0.0000000000000000, 0.0088548324999163 ] forces: - [ 0.0006581200000000, -0.0002402100000000, 0.0012736000000000 ] - [ 0.0010633900000000, -0.0003611000000000, 0.0011405200000000 ] - [ 0.0001378900000000, -0.0000910800000000, 0.0022681000000000 ] - [ 0.0034683800000000, 0.0013931000000000, 0.0025346400000000 ] - [ -0.0034344200000000, -0.0036296400000000, 0.0011497800000000 ] - [ -0.0006260600000000, -0.0001440400000000, -0.0012309300000000 ] - [ -0.0012423700000000, 0.0007506200000000, -0.0009165200000000 ] - [ -0.0007181600000000, -0.0002680200000000, -0.0012328800000000 ] - [ -0.0016419800000000, 0.0064965500000000, 0.0058657900000000 ] - [ -0.0008377800000000, 0.0001959100000000, -0.0006126600000000 ] - [ -0.0005905200000000, -0.0003373000000000, -0.0008203400000000 ] - [ -0.0007167400000000, 0.0001630800000000, -0.0009185600000000 ] - [ 0.0009221900000000, 0.0001691100000000, 0.0006800600000000 ] - [ 0.0004394800000000, 0.0004004400000000, 0.0008291100000000 ] - [ 0.0080709800000000, -0.0041286500000000, -0.0055628300000000 ] - [ -0.0015256900000000, -0.0008137400000000, 0.0003825800000000 ] - [ 0.0005329500000000, -0.0003434200000000, -0.0001955100000000 ] - [ 0.0008676700000000, -0.0002910300000000, -0.0003027300000000 ] - [ -0.0017838600000000, 0.0010403300000000, 0.0025764500000000 ] - [ 0.0016450000000000, -0.0004832700000000, 0.0001825600000000 ] - [ -0.0024001500000000, -0.0014489600000000, 0.0006734400000000 ] - [ 0.0016930400000000, -0.0020418800000000, -0.0002630500000000 ] - [ -0.0011062700000000, -0.0001033800000000, 0.0003980200000000 ] - [ 0.0001512900000000, 0.0002354400000000, -0.0001042300000000 ] - [ 0.0016458900000000, 0.0013467800000000, 0.0019901800000000 ] - [ -0.0029906500000000, 0.0016604500000000, 0.0025142800000000 ] - [ -0.0004646400000000, 0.0001130000000000, 0.0003833400000000 ] - [ -0.0010074600000000, 0.0001621000000000, 0.0006448900000000 ] - [ 0.0010561900000000, 0.0003093300000000, -0.0008136700000000 ] - [ 0.0005027100000000, 0.0001510700000000, -0.0005784000000000 ] - [ -0.0032300500000000, -0.0193775100000000, -0.0041353800000000 ] - [ 0.0001676500000000, 0.0004214100000000, -0.0009357600000000 ] - [ -0.0010891000000000, -0.0000799800000000, 0.0010481000000000 ] - [ -0.0008798400000000, -0.0001458800000000, 0.0007945000000000 ] - [ -0.0021262000000000, -0.0012257100000000, 0.0040603300000000 ] - [ -0.0003740800000000, -0.0002250400000000, 0.0013494700000000 ] - [ 0.0001389400000000, -0.0019150800000000, -0.0024852600000000 ] - [ 0.0003088000000000, 0.0009501300000000, -0.0026676900000000 ] - [ 0.0009753300000000, -0.0000812200000000, -0.0013495900000000 ] - [ 0.0005664800000000, -0.0010481800000000, -0.0014949600000000 ] - [ 0.0012313800000000, 0.0000033200000000, 0.0013291800000000 ] - [ 0.0011457500000000, -0.0015781700000000, 0.0026964900000000 ] - [ 0.0009281600000000, 0.0000153600000000, -0.0004274000000000 ] - [ 0.0010355600000000, 0.0003768300000000, -0.0003729000000000 ] - [ -0.0007356900000000, 0.0000028900000000, 0.0002065300000000 ] - [ -0.0011171500000000, 0.0000918300000000, 0.0006899800000000 ] - [ -0.0014276600000000, 0.0210767300000000, 0.0030143100000000 ] - [ -0.0014993600000000, 0.0002609100000000, 0.0002497400000000 ] - [ 0.0221681200000000, 0.0006038700000000, -0.0490804500000000 ] - [ -0.0008110800000000, 0.0019276700000000, -0.0005093500000000 ] - [ 0.0003006100000000, 0.0014023200000000, 0.0000429700000000 ] - [ 0.0000849200000000, 0.0014469000000000, 0.0001426200000000 ] - [ 0.0007104400000000, 0.0031759000000000, 0.0005662900000000 ] - [ -0.0007265600000000, 0.0014719500000000, 0.0004838900000000 ] - [ 0.0000994100000000, 0.0007181700000000, 0.0002508800000000 ] - [ -0.0005301200000000, 0.0016126100000000, 0.0005866200000000 ] - [ -0.0003794800000000, -0.0015224000000000, -0.0003646200000000 ] - [ -0.0000595900000000, -0.0016434800000000, -0.0004528400000000 ] - [ -0.0053974000000000, -0.0019103900000000, 0.0007224900000000 ] - [ 0.0015086700000000, -0.0013394600000000, -0.0041444500000000 ] - [ -0.0002615700000000, -0.0015385300000000, 0.0011893400000000 ] - [ 0.0006023700000000, -0.0014998500000000, 0.0004411500000000 ] - [ -0.0003643400000000, -0.0013660700000000, 0.0013230000000000 ] - [ 0.0007943100000000, -0.0010909100000000, 0.0006361700000000 ] - [ 0.0000228900000000, 0.0006646100000000, -0.0010880200000000 ] - [ -0.0005377100000000, 0.0006165500000000, -0.0008435400000000 ] - [ 0.0018548800000000, 0.0005543000000000, -0.0037388800000000 ] - [ -0.0021745900000000, 0.0006016800000000, -0.0018360900000000 ] - [ 0.0047473800000000, 0.0047017300000000, 0.0011786700000000 ] - [ -0.0015422600000000, 0.0001218800000000, 0.0033024700000000 ] - [ 0.0007946800000000, 0.0003743700000000, 0.0011876500000000 ] - [ -0.0003671500000000, 0.0009094100000000, 0.0016767800000000 ] - [ -0.0033666900000000, -0.0025208500000000, -0.0034374700000000 ] - [ 0.0019711300000000, -0.0006341200000000, -0.0015044400000000 ] - [ -0.0000155100000000, -0.0000432000000000, 0.0003047900000000 ] - [ 0.0004314500000000, -0.0007511500000000, 0.0002214400000000 ] - [ -0.0004461700000000, -0.0006058100000000, -0.0002528200000000 ] - [ 0.0001123300000000, -0.0005588300000000, -0.0005299500000000 ] - [ -0.0193916000000000, -0.0012164400000000, 0.0362220100000000 ] - [ 0.0015412600000000, -0.0012538200000000, 0.0006166300000000 ] - [ 0.0011446400000000, -0.0014009700000000, 0.0006618700000000 ] - [ -0.0005220700000000, 0.0000540400000000, 0.0014684800000000 ] - [ 0.0016524900000000, 0.0019644900000000, -0.0012765700000000 ] - [ -0.0004865600000000, 0.0006727500000000, 0.0003704200000000 ] - [ -0.0004183400000000, -0.0001189300000000, 0.0022473900000000 ] - [ 0.0051001900000000, -0.0014132900000000, 0.0002813800000000 ] - [ -0.0000948000000000, 0.0003283500000000, -0.0005052800000000 ] - [ -0.0000159500000000, 0.0005231200000000, -0.0006061400000000 ] - [ 0.0001510400000000, -0.0003223200000000, -0.0015299300000000 ] - [ -0.0004082500000000, 0.0013003100000000, -0.0015780100000000 ] - [ 0.0000984600000000, -0.0002881200000000, -0.0009884600000000 ] - [ -0.0004063500000000, -0.0020921000000000, -0.0030509100000000 ] - [ -0.0001144100000000, -0.0004484400000000, 0.0007412700000000 ] - [ 0.0001848300000000, -0.0002714600000000, 0.0005863300000000 ] - [ -0.0030427400000000, 0.0013717400000000, 0.0067751300000000 ] - [ 0.0011855000000000, -0.0003997900000000, -0.0001316300000000 ] - [ 0.0006719700000000, 0.0011840700000000, -0.0031288500000000 ] - [ -0.0025386700000000, 0.0011456100000000, -0.0008729000000000 ] - [ -0.0008264300000000, 0.0009056200000000, -0.0004995100000000 ] - [ -0.0012734300000000, 0.0008948000000000, -0.0001694900000000 ] - [ 0.0012645300000000, 0.0018922600000000, 0.0001313200000000 ] - [ 0.0008118700000000, 0.0011054400000000, 0.0003834300000000 ] - [ 0.0040111400000000, -0.0011167200000000, 0.0008465400000000 ] - [ 0.0003474900000000, 0.0006425300000000, 0.0028730300000000 ] - [ 0.0009826700000000, -0.0013294000000000, 0.0000100000000000 ] - [ 0.0011514600000000, -0.0009374800000000, -0.0000995500000000 ] - [ -0.0009072100000000, 0.0013932500000000, -0.0053909300000000 ] - [ 0.0017516700000000, -0.0010502800000000, -0.0016804500000000 ] - [ -0.0036494700000000, -0.0004249700000000, 0.0048281300000000 ] - [ 0.0000224000000000, -0.0010350800000000, 0.0004043600000000 ] - [ -0.0023853600000000, -0.0007606700000000, 0.0019549600000000 ] - [ -0.0006026700000000, -0.0007612100000000, 0.0001269000000000 ]- atom: 49 displacement: [ 0.0046467129670797, 0.0000000000000000, -0.0088548324999163 ] forces: - [ 0.0008839600000000, -0.0001950100000000, 0.0007371400000000 ] - [ 0.0004829200000000, -0.0000725100000000, 0.0008718600000000 ] - [ 0.0013999200000000, -0.0003354400000000, -0.0002613100000000 ] - [ -0.0019032100000000, -0.0018007400000000, -0.0005151300000000 ] - [ 0.0018672100000000, 0.0031681800000000, -0.0031589300000000 ] - [ -0.0009238000000000, -0.0002786200000000, -0.0007857000000000 ] - [ -0.0003017400000000, -0.0011836200000000, -0.0011005800000000 ] - [ -0.0008261900000000, -0.0001643800000000, -0.0007809000000000 ] - [ 0.0001084900000000, -0.0061391100000000, -0.0079312000000000 ] - [ -0.0006978900000000, 0.0002352200000000, -0.0013915200000000 ] - [ -0.0009554400000000, 0.0007646300000000, -0.0011903200000000 ] - [ -0.0008219300000000, 0.0002647400000000, -0.0010923900000000 ] - [ 0.0006232900000000, 0.0002614000000000, 0.0013340700000000 ] - [ 0.0011060900000000, 0.0000267600000000, 0.0011866800000000 ] - [ -0.0064648900000000, 0.0044270800000000, 0.0076591000000000 ] - [ 0.0030795900000000, 0.0012642600000000, 0.0016388900000000 ] - [ 0.0009134500000000, -0.0002940900000000, -0.0006182200000000 ] - [ 0.0005782500000000, -0.0003448900000000, -0.0005105700000000 ] - [ 0.0032133300000000, -0.0016530000000000, -0.0033809100000000 ] - [ -0.0002010100000000, -0.0001471200000000, -0.0009968500000000 ] - [ 0.0009492600000000, 0.0008112500000000, 0.0001355400000000 ] - [ -0.0031359400000000, 0.0014051400000000, 0.0010598600000000 ] - [ -0.0003358800000000, -0.0005292300000000, 0.0004109600000000 ] - [ -0.0015956200000000, -0.0008685400000000, 0.0009127100000000 ] - [ -0.0031053100000000, -0.0007131600000000, -0.0011713000000000 ] - [ 0.0015564500000000, -0.0010420300000000, -0.0017105000000000 ] - [ -0.0009819000000000, 0.0005163600000000, 0.0004321100000000 ] - [ -0.0004369200000000, 0.0004695100000000, 0.0001686800000000 ] - [ 0.0003837900000000, 0.0003284200000000, 0.0000046700000000 ] - [ 0.0009442800000000, 0.0004802900000000, -0.0002339300000000 ] - [ 0.0046756200000000, 0.0200665200000000, 0.0034084600000000 ] - [ 0.0012905900000000, 0.0002142900000000, 0.0001223000000000 ] - [ -0.0008629600000000, -0.0002425400000000, 0.0004398900000000 ] - [ -0.0010707900000000, -0.0001755200000000, 0.0006943900000000 ] - [ 0.0001718900000000, 0.0009220800000000, -0.0025796700000000 ] - [ -0.0015692900000000, -0.0000886200000000, 0.0001492000000000 ] - [ 0.0018257800000000, 0.0015993500000000, 0.0009824500000000 ] - [ 0.0016407100000000, -0.0012733700000000, 0.0011904300000000 ] - [ 0.0009804100000000, -0.0002469400000000, -0.0001462100000000 ] - [ 0.0013823900000000, 0.0007277000000000, 0.0000069500000000 ] - [ 0.0007126000000000, 0.0003149000000000, -0.0028208400000000 ] - [ 0.0008146900000000, 0.0018758400000000, -0.0041593900000000 ] - [ 0.0010225100000000, 0.0003011800000000, -0.0010588100000000 ] - [ 0.0009165900000000, -0.0000582700000000, -0.0011153300000000 ] - [ -0.0012138000000000, 0.0003178400000000, 0.0012774300000000 ] - [ -0.0008342100000000, 0.0002243000000000, 0.0007965100000000 ] - [ -0.0004919700000000, -0.0206166700000000, -0.0015392100000000 ] - [ -0.0004516500000000, 0.0000602700000000, 0.0012390200000000 ] - [ -0.0223002300000000, 0.0036354900000000, 0.0486809800000000 ] - [ 0.0012761700000000, 0.0011465800000000, 0.0009102400000000 ] - [ 0.0001616500000000, 0.0016630300000000, 0.0003571400000000 ] - [ 0.0003776400000000, 0.0016195600000000, 0.0002578700000000 ] - [ -0.0011795900000000, -0.0001133700000000, -0.0009681200000000 ] - [ 0.0002673700000000, 0.0015871700000000, -0.0008816900000000 ] - [ -0.0005649100000000, 0.0023534100000000, -0.0006402500000000 ] - [ 0.0000696400000000, 0.0014639200000000, -0.0009858000000000 ] - [ -0.0000811000000000, -0.0015524800000000, -0.0000376800000000 ] - [ -0.0004023300000000, -0.0014286600000000, 0.0000516300000000 ] - [ 0.0048931300000000, -0.0011554600000000, -0.0011252900000000 ] - [ -0.0020230400000000, -0.0017180100000000, 0.0037195300000000 ] - [ 0.0007227700000000, -0.0015409800000000, -0.0007891100000000 ] - [ -0.0001399900000000, -0.0015719300000000, -0.0000418400000000 ] - [ 0.0008249600000000, -0.0016906500000000, -0.0009215000000000 ] - [ -0.0003290800000000, -0.0019727900000000, -0.0002284700000000 ] - [ -0.0004715800000000, 0.0006837200000000, -0.0002270600000000 ] - [ 0.0000870000000000, 0.0007266600000000, -0.0004724200000000 ] - [ -0.0022946500000000, 0.0007701100000000, 0.0024278100000000 ] - [ 0.0017147600000000, 0.0007321600000000, 0.0005062100000000 ] - [ -0.0042747900000000, -0.0033454400000000, 0.0001621300000000 ] - [ 0.0019972100000000, 0.0011895400000000, -0.0019902500000000 ] - [ -0.0003466000000000, 0.0009696300000000, 0.0001352900000000 ] - [ 0.0008185300000000, 0.0004331000000000, -0.0003592800000000 ] - [ 0.0038460400000000, 0.0011881500000000, 0.0047612600000000 ] - [ -0.0015316200000000, -0.0006949300000000, 0.0028076600000000 ] - [ 0.0004674100000000, -0.0012903300000000, 0.0010064400000000 ] - [ 0.0000156200000000, -0.0005913200000000, 0.0010911100000000 ] - [ -0.0000065200000000, -0.0007309900000000, -0.0010630000000000 ] - [ -0.0005637900000000, -0.0007764000000000, -0.0007865400000000 ] - [ 0.0191396200000000, -0.0013806700000000, -0.0374430800000000 ] - [ -0.0020044000000000, -0.0000927900000000, -0.0019369600000000 ] - [ -0.0010470900000000, 0.0019682600000000, 0.0007243000000000 ] - [ 0.0006162100000000, 0.0005011200000000, -0.0000803300000000 ] - [ -0.0015438500000000, -0.0014144600000000, 0.0026581700000000 ] - [ 0.0005649400000000, -0.0001029100000000, 0.0010062600000000 ] - [ 0.0002781400000000, 0.0006525100000000, -0.0036516700000000 ] - [ -0.0049115500000000, 0.0019746700000000, -0.0018354700000000 ] - [ -0.0000039600000000, 0.0002296900000000, -0.0008892500000000 ] - [ -0.0000783900000000, 0.0000331200000000, -0.0007878100000000 ] - [ -0.0002446600000000, -0.0002288500000000, 0.0001389900000000 ] - [ 0.0003078400000000, -0.0018414000000000, 0.0001898400000000 ] - [ -0.0001943000000000, -0.0002692800000000, -0.0004047000000000 ] - [ 0.0003113000000000, 0.0015311200000000, 0.0016676600000000 ] - [ 0.0002118800000000, -0.0001033300000000, 0.0006544200000000 ] - [ -0.0000886400000000, -0.0002793700000000, 0.0008076200000000 ] - [ 0.0031999400000000, -0.0019132300000000, -0.0046416000000000 ] - [ -0.0010816700000000, -0.0001562600000000, 0.0015277600000000 ] - [ -0.0027846300000000, 0.0007547100000000, 0.0030203800000000 ] - [ 0.0004095000000000, 0.0007911000000000, 0.0007620800000000 ] - [ -0.0012925300000000, 0.0010309700000000, 0.0003893700000000 ] - [ -0.0008470200000000, 0.0010428500000000, 0.0000587400000000 ] - [ 0.0008539800000000, 0.0000475100000000, -0.0000179900000000 ] - [ 0.0013113600000000, 0.0008322800000000, -0.0002721100000000 ] - [ -0.0019021600000000, 0.0030407700000000, -0.0007174800000000 ] - [ 0.0017873600000000, 0.0013004200000000, -0.0027496800000000 ] - [ 0.0011385500000000, -0.0006010500000000, 0.0000963600000000 ] - [ 0.0009682800000000, -0.0009926100000000, 0.0002088400000000 ] - [ 0.0030570700000000, -0.0033595200000000, 0.0055133000000000 ] - [ 0.0003581900000000, -0.0008980400000000, 0.0017818900000000 ] - [ 0.0015346400000000, -0.0014442400000000, -0.0049316000000000 ] - [ -0.0021455100000000, -0.0008989300000000, -0.0005175700000000 ] - [ 0.0002692700000000, -0.0011523700000000, -0.0020583200000000 ] - [ -0.0015195100000000, -0.0011744600000000, -0.0002369300000000 ]- atom: 65 displacement: [ 0.0099999984237349, 0.0000000000000000, 0.0000056147395312 ] forces: - [ 0.1547976200000000, 0.0294897700000000, 0.0855384800000000 ] - [ -0.0067355800000000, -0.0007955400000000, 0.0006930300000000 ] - [ 0.0014720700000000, -0.0001278000000000, 0.0012327200000000 ] - [ 0.0001929400000000, -0.0002580600000000, 0.0009569900000000 ] - [ 0.0011823900000000, -0.0016381100000000, 0.0008509100000000 ] - [ -0.0030051400000000, 0.0013082400000000, -0.0023578000000000 ] - [ 0.0014723700000000, 0.0015127700000000, 0.0011471600000000 ] - [ -0.0029616700000000, -0.0015718700000000, -0.0015760000000000 ] - [ 0.0010462100000000, 0.0011158200000000, -0.0005964600000000 ] - [ -0.0025616300000000, -0.0010192700000000, -0.0022961100000000 ] - [ 0.0000289300000000, -0.0005546500000000, -0.0000910000000000 ] - [ -0.0018520600000000, 0.0005699700000000, -0.0024193700000000 ] - [ 0.0015731600000000, 0.0001572000000000, 0.0032535800000000 ] - [ 0.0009736300000000, 0.0004586600000000, -0.0013589200000000 ] - [ 0.0008588700000000, 0.0001789900000000, 0.0012856400000000 ] - [ 0.0006656300000000, 0.0002492000000000, 0.0006297500000000 ] - [ 0.1622618900000000, -0.0645909900000000, -0.0539159200000000 ] - [ -0.0068946700000000, -0.0002364400000000, 0.0003811100000000 ] - [ 0.0009505400000000, -0.0006426600000000, -0.0002807000000000 ] - [ 0.0002437300000000, -0.0001935100000000, -0.0003268000000000 ] - [ 0.0010600300000000, 0.0026002900000000, -0.0009086700000000 ] - [ -0.0028217400000000, -0.0015115500000000, 0.0018291500000000 ] - [ 0.0005785500000000, -0.0016169000000000, -0.0000330200000000 ] - [ -0.0022985300000000, 0.0006476100000000, 0.0010916900000000 ] - [ -0.0017025700000000, 0.0022219300000000, 0.0008902500000000 ] - [ 0.0000605200000000, -0.0010142500000000, -0.0004110800000000 ] - [ -0.0018100900000000, -0.0006910900000000, 0.0011663000000000 ] - [ 0.0006271600000000, 0.0012233500000000, -0.0014229200000000 ] - [ 0.0000633400000000, 0.0004384800000000, 0.0014996600000000 ] - [ 0.0004773800000000, 0.0003790200000000, -0.0022213900000000 ] - [ 0.0007861900000000, 0.0002954700000000, -0.0002991700000000 ] - [ 0.0006624800000000, 0.0003204900000000, -0.0005753300000000 ] - [ 0.0460643100000000, 0.0109165600000000, -0.0211225700000000 ] - [ -0.0048932400000000, -0.0005073200000000, 0.0010170300000000 ] - [ -0.0004149000000000, -0.0002401400000000, 0.0005530700000000 ] - [ -0.0014669400000000, -0.0001837400000000, 0.0006882500000000 ] - [ 0.0017144900000000, 0.0006172600000000, -0.0007482900000000 ] - [ 0.0003478500000000, -0.0001417100000000, -0.0009310000000000 ] - [ 0.0016034900000000, -0.0009085300000000, -0.0006099100000000 ] - [ 0.0006610200000000, -0.0003806500000000, -0.0007616200000000 ] - [ 0.0024170500000000, 0.0021079300000000, -0.0004581900000000 ] - [ 0.0000838700000000, -0.0020069400000000, -0.0010732300000000 ] - [ 0.0006483000000000, -0.0046057700000000, 0.0014780000000000 ] - [ -0.0016893200000000, 0.0040668500000000, -0.0026972200000000 ] - [ -0.0009324500000000, -0.0007410000000000, 0.0076479500000000 ] - [ -0.0038027200000000, 0.0004297100000000, -0.0036249800000000 ] - [ -0.0008729800000000, 0.0003438800000000, 0.0012033900000000 ] - [ -0.0011075700000000, 0.0000308400000000, 0.0004019800000000 ] - [ 0.0003115900000000, 0.0014973400000000, 0.0005211400000000 ] - [ 0.0001475300000000, 0.0017866700000000, -0.0001975300000000 ] - [ 0.0002626200000000, 0.0016896600000000, 0.0025558400000000 ] - [ 0.0001543000000000, 0.0010180300000000, -0.0020396100000000 ] - [ -0.0029028500000000, 0.0074918200000000, 0.0034639800000000 ] - [ -0.0021718000000000, -0.0045136800000000, -0.0032272600000000 ] - [ -0.0003721300000000, 0.0002463200000000, 0.0003703600000000 ] - [ -0.0000917600000000, 0.0024972100000000, -0.0007964900000000 ] - [ 0.0038997800000000, -0.0044403300000000, -0.0021131300000000 ] - [ -0.0021834800000000, -0.0014363300000000, 0.0007522300000000 ] - [ 0.0005571500000000, -0.0010768000000000, -0.0000609100000000 ] - [ -0.0008567100000000, -0.0014617800000000, -0.0002929300000000 ] - [ 0.0429620700000000, 0.0279915200000000, 0.0009384600000000 ] - [ -0.0031531600000000, -0.0018690600000000, 0.0004284400000000 ] - [ 0.0006907700000000, -0.0006479500000000, 0.0001944900000000 ] - [ -0.0004432100000000, -0.0016010400000000, 0.0002295300000000 ] - [ -0.4336907800000000, -0.0093440700000000, -0.0140577500000000 ] - [ 0.0077584700000000, 0.0005831300000000, -0.0003561900000000 ] - [ -0.0013254500000000, 0.0005374200000000, -0.0007529200000000 ] - [ 0.0005891500000000, 0.0006629200000000, -0.0005945600000000 ] - [ -0.0033861200000000, -0.0003758400000000, -0.0002123600000000 ] - [ 0.0026817100000000, 0.0009256000000000, 0.0011277500000000 ] - [ -0.0033830200000000, 0.0028818700000000, -0.0008601300000000 ] - [ 0.0026796900000000, 0.0004611700000000, 0.0009181100000000 ] - [ -0.0018880700000000, -0.0066174100000000, -0.0003231000000000 ] - [ 0.0010982800000000, 0.0043762500000000, 0.0018908000000000 ] - [ 0.0001251300000000, 0.0011084700000000, -0.0022296500000000 ] - [ 0.0005117000000000, -0.0028239200000000, 0.0038632100000000 ] - [ -0.0008658600000000, -0.0011436800000000, -0.0054883400000000 ] - [ 0.0002813700000000, 0.0000482100000000, 0.0037603500000000 ] - [ -0.0004008400000000, -0.0007281000000000, -0.0011329400000000 ] - [ -0.0000205200000000, -0.0007409500000000, -0.0001992000000000 ] - [ -0.0056004300000000, 0.0000523400000000, 0.0050734800000000 ] - [ 0.0023531800000000, 0.0001620500000000, 0.0007449400000000 ] - [ -0.0006462000000000, 0.0002542000000000, 0.0011038900000000 ] - [ 0.0007484600000000, 0.0003983000000000, 0.0007248500000000 ] - [ 0.0004312600000000, 0.0001534300000000, -0.0005784700000000 ] - [ -0.0004311800000000, 0.0002787400000000, -0.0004179600000000 ] - [ 0.0006606700000000, 0.0006008500000000, 0.0002029400000000 ] - [ -0.0005131800000000, 0.0013593300000000, -0.0022579100000000 ] - [ 0.0122961700000000, -0.0124421700000000, 0.0035205800000000 ] - [ 0.0143188900000000, 0.0152356200000000, -0.0089289300000000 ] - [ 0.0000632200000000, 0.0009167900000000, -0.0004420200000000 ] - [ 0.0000833100000000, -0.0015914400000000, -0.0010802500000000 ] - [ 0.0085700600000000, -0.0070829100000000, -0.0086623600000000 ] - [ 0.0080441400000000, 0.0087569600000000, 0.0077735600000000 ] - [ 0.0002100100000000, 0.0004041700000000, 0.0000630600000000 ] - [ 0.0000574600000000, -0.0012230800000000, 0.0008837200000000 ] - [ -0.0025459100000000, 0.0031543100000000, -0.0002541900000000 ] - [ 0.0007124100000000, 0.0006003400000000, -0.0001412900000000 ] - [ -0.0139794100000000, -0.0015794800000000, 0.0011500100000000 ] - [ 0.0021634900000000, 0.0013169300000000, -0.0001472600000000 ] - [ -0.0095383300000000, -0.0000405400000000, 0.0036602200000000 ] - [ 0.0037827200000000, 0.0010346100000000, -0.0004226800000000 ] - [ 0.0005837900000000, 0.0009368700000000, -0.0001556500000000 ] - [ 0.0014670500000000, 0.0009547400000000, 0.0000439400000000 ] - [ 0.0180124300000000, 0.0060457200000000, -0.0150372500000000 ] - [ 0.0152908800000000, -0.0052266300000000, 0.0148279200000000 ] - [ 0.0008311600000000, -0.0011897800000000, -0.0000691500000000 ] - [ 0.0012727500000000, -0.0006413100000000, 0.0003764400000000 ] - [ -0.0014347200000000, -0.0006666500000000, -0.0016313900000000 ] - [ -0.0005654800000000, -0.0018215700000000, 0.0018399400000000 ] - [ -0.0011420700000000, -0.0011979900000000, -0.0011477400000000 ] - [ -0.0008843800000000, -0.0003972200000000, 0.0009868800000000 ]- atom: 65 displacement: [ -0.0099999984237349, 0.0000000000000000, -0.0000056147395312 ] forces: - [ -0.1602468200000000, -0.0321271900000000, -0.0899448200000000 ] - [ 0.0082726500000000, 0.0003781800000000, 0.0013315800000000 ] - [ 0.0000669700000000, -0.0003059500000000, 0.0007782100000000 ] - [ 0.0013529300000000, -0.0001763800000000, 0.0010576700000000 ] - [ -0.0027148600000000, 0.0012107800000000, -0.0028708500000000 ] - [ 0.0014643600000000, -0.0017434200000000, 0.0003536700000000 ] - [ -0.0030152600000000, -0.0019525900000000, -0.0031655400000000 ] - [ 0.0014131300000000, 0.0011316900000000, -0.0004318800000000 ] - [ -0.0026100600000000, -0.0006914100000000, -0.0014183000000000 ] - [ 0.0010074500000000, 0.0014294600000000, 0.0002718000000000 ] - [ -0.0015844100000000, 0.0009782500000000, -0.0019209500000000 ] - [ 0.0003137600000000, -0.0001365400000000, 0.0004077900000000 ] - [ -0.0000308200000000, 0.0002794100000000, -0.0012580500000000 ] - [ 0.0005793400000000, -0.0000251400000000, 0.0033651600000000 ] - [ 0.0006852400000000, 0.0002476700000000, 0.0007262100000000 ] - [ 0.0008790800000000, 0.0001786500000000, 0.0013825700000000 ] - [ -0.1528472000000000, 0.0588637000000000, 0.0491337200000000 ] - [ 0.0083575200000000, -0.0003864100000000, -0.0011809000000000 ] - [ 0.0004977900000000, 0.0000112800000000, -0.0005296000000000 ] - [ 0.0012008500000000, -0.0004429500000000, -0.0004834200000000 ] - [ -0.0025175000000000, -0.0032312000000000, 0.0017202400000000 ] - [ 0.0013696100000000, 0.0008730900000000, -0.0010079100000000 ] - [ -0.0020248100000000, 0.0009801600000000, 0.0008423900000000 ] - [ 0.0008580000000000, -0.0012874400000000, -0.0002815300000000 ] - [ 0.0002598400000000, -0.0016132400000000, -0.0000827100000000 ] - [ -0.0014867800000000, 0.0016367000000000, 0.0012216200000000 ] - [ 0.0003625600000000, 0.0013335800000000, -0.0003570600000000 ] - [ -0.0020584300000000, -0.0005912400000000, 0.0022367800000000 ] - [ 0.0013691200000000, 0.0001993500000000, -0.0023024200000000 ] - [ 0.0009693700000000, 0.0002600000000000, 0.0013963000000000 ] - [ 0.0006587000000000, 0.0003342900000000, -0.0005129000000000 ] - [ 0.0007804700000000, 0.0003076300000000, -0.0002358800000000 ] - [ -0.0476380100000000, -0.0109626800000000, 0.0218408900000000 ] - [ 0.0029388200000000, 0.0001963400000000, 0.0004645000000000 ] - [ -0.0015373700000000, -0.0000774700000000, 0.0009361600000000 ] - [ -0.0004834300000000, -0.0001382000000000, 0.0007980900000000 ] - [ 0.0002368000000000, -0.0009329800000000, -0.0007466200000000 ] - [ 0.0016025300000000, -0.0001706800000000, -0.0005456700000000 ] - [ 0.0003464400000000, 0.0005871800000000, -0.0008848100000000 ] - [ 0.0012910300000000, 0.0000588500000000, -0.0007227900000000 ] - [ -0.0004786600000000, -0.0018067900000000, -0.0010183100000000 ] - [ 0.0018686200000000, 0.0023060300000000, -0.0004101900000000 ] - [ 0.0012957800000000, 0.0049393700000000, -0.0029651000000000 ] - [ 0.0036493100000000, -0.0037490700000000, 0.0012180100000000 ] - [ -0.0010192300000000, 0.0010692200000000, -0.0061422100000000 ] - [ 0.0018373400000000, -0.0001022400000000, 0.0051040700000000 ] - [ -0.0010772300000000, -0.0000314300000000, 0.0002790500000000 ] - [ -0.0008427400000000, 0.0002829900000000, 0.0010828000000000 ] - [ 0.0001503800000000, 0.0015733500000000, -0.0001210700000000 ] - [ 0.0003149000000000, 0.0012840800000000, 0.0005964500000000 ] - [ 0.0001944900000000, 0.0013904900000000, -0.0021619500000000 ] - [ 0.0003091700000000, 0.0020564600000000, 0.0024351500000000 ] - [ 0.0024716000000000, -0.0044921800000000, -0.0039061700000000 ] - [ 0.0016932300000000, 0.0075170600000000, 0.0027950700000000 ] - [ -0.0000928000000000, 0.0028277200000000, -0.0007725300000000 ] - [ -0.0003680900000000, 0.0005720100000000, 0.0003964500000000 ] - [ -0.0043611100000000, 0.0013656600000000, 0.0017022800000000 ] - [ 0.0017267400000000, -0.0016305300000000, -0.0011491200000000 ] - [ -0.0010191200000000, -0.0019984600000000, -0.0003423200000000 ] - [ 0.0003947800000000, -0.0016163200000000, -0.0001051700000000 ] - [ -0.0429879200000000, -0.0321601600000000, -0.0006985500000000 ] - [ 0.0036184500000000, -0.0012033800000000, -0.0000234800000000 ] - [ -0.0002296700000000, -0.0024366000000000, 0.0002072200000000 ] - [ 0.0009051900000000, -0.0014739300000000, 0.0001730500000000 ] - [ 0.4323734600000000, 0.0188514200000000, 0.0240746100000000 ] - [ -0.0082112800000000, 0.0007551900000000, -0.0009586300000000 ] - [ 0.0008780300000000, 0.0008069700000000, -0.0005643300000000 ] - [ -0.0010392600000000, 0.0006820700000000, -0.0007254600000000 ] - [ 0.0038358600000000, 0.0017119600000000, 0.0015380800000000 ] - [ -0.0022294700000000, 0.0004180200000000, 0.0001802100000000 ] - [ 0.0038368400000000, -0.0015362400000000, 0.0021892500000000 ] - [ -0.0022320800000000, 0.0008805100000000, 0.0004003500000000 ] - [ 0.0023709200000000, 0.0053508600000000, 0.0016409800000000 ] - [ -0.0006609300000000, -0.0056505700000000, -0.0005705100000000 ] - [ 0.0003385200000000, -0.0024523000000000, 0.0035565600000000 ] - [ -0.0000683100000000, 0.0014847900000000, -0.0025469800000000 ] - [ 0.0004298700000000, -0.0002121400000000, 0.0041717700000000 ] - [ -0.0007317800000000, -0.0013946800000000, -0.0050695300000000 ] - [ -0.0000463300000000, -0.0006078100000000, -0.0001819700000000 ] - [ -0.0004300500000000, -0.0005951500000000, -0.0011170600000000 ] - [ 0.0056597400000000, 0.0004564100000000, -0.0037439700000000 ] - [ -0.0022643700000000, 0.0003875600000000, 0.0006664700000000 ] - [ 0.0007421700000000, 0.0003051600000000, 0.0002866900000000 ] - [ -0.0006526500000000, 0.0001579200000000, 0.0006700200000000 ] - [ -0.0005276200000000, 0.0004068300000000, -0.0008066800000000 ] - [ 0.0003341300000000, 0.0002775300000000, -0.0009745000000000 ] - [ -0.0007604300000000, -0.0000523300000000, -0.0015856500000000 ] - [ 0.0004154500000000, -0.0008081000000000, 0.0008621400000000 ] - [ -0.0124684400000000, 0.0119515200000000, -0.0050018800000000 ] - [ -0.0142620700000000, -0.0156423100000000, 0.0073990300000000 ] - [ -0.0001579300000000, -0.0014670900000000, -0.0009552000000000 ] - [ -0.0001839200000000, 0.0010448900000000, -0.0003141200000000 ] - [ -0.0084571600000000, 0.0064930700000000, 0.0100337200000000 ] - [ -0.0079522000000000, -0.0093226800000000, -0.0064208900000000 ] - [ -0.0001171600000000, -0.0009531900000000, 0.0013271500000000 ] - [ 0.0000428100000000, 0.0006726500000000, 0.0005068800000000 ] - [ 0.0004197500000000, -0.0012169800000000, 0.0001365100000000 ] - [ -0.0028304600000000, 0.0013453500000000, 0.0000258500000000 ] - [ 0.0118607200000000, 0.0036390600000000, -0.0012651700000000 ] - [ -0.0042867300000000, 0.0006089100000000, 0.0000325500000000 ] - [ 0.0116521900000000, 0.0019676900000000, -0.0034804900000000 ] - [ -0.0016601900000000, 0.0008940900000000, 0.0005224200000000 ] - [ 0.0015358900000000, 0.0010040400000000, 0.0002685000000000 ] - [ 0.0006520500000000, 0.0009875200000000, 0.0000653200000000 ] - [ -0.0161036800000000, -0.0081074900000000, 0.0153283400000000 ] - [ -0.0130212000000000, 0.0031910300000000, -0.0145995100000000 ] - [ 0.0012922800000000, -0.0007398300000000, 0.0001784700000000 ] - [ 0.0008423100000000, -0.0012863000000000, -0.0002671500000000 ] - [ -0.0006836000000000, -0.0012686800000000, 0.0015266500000000 ] - [ -0.0015539000000000, -0.0001186100000000, -0.0019417200000000 ] - [ -0.0009757800000000, -0.0007333500000000, 0.0010424100000000 ] - [ -0.0012360600000000, -0.0015336600000000, -0.0010937100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0311876400000000, 0.0496515300000000, 0.0220025500000000 ] - [ 0.0027933500000000, 0.0029803100000000, 0.0008124600000000 ] - [ 0.0008799300000000, -0.0027139900000000, 0.0011012100000000 ] - [ 0.0005287400000000, -0.0016765600000000, 0.0009311100000000 ] - [ -0.0024271700000000, -0.0034764600000000, 0.0052256600000000 ] - [ -0.0007458400000000, 0.0002248800000000, -0.0011936200000000 ] - [ -0.0005785900000000, -0.0023502900000000, -0.0027518000000000 ] - [ -0.0007661900000000, -0.0008044500000000, -0.0010705100000000 ] - [ 0.0014863300000000, -0.0013954300000000, -0.0043114400000000 ] - [ -0.0024935100000000, -0.0003532800000000, -0.0019736600000000 ] - [ -0.0018064300000000, -0.0018998700000000, 0.0001298900000000 ] - [ 0.0002029500000000, -0.0006232500000000, -0.0005188200000000 ] - [ 0.0002455200000000, 0.0019257800000000, 0.0009009800000000 ] - [ 0.0010904200000000, 0.0033811300000000, 0.0017946400000000 ] - [ 0.0008600500000000, -0.0010940600000000, 0.0010911000000000 ] - [ 0.0007826600000000, -0.0012590600000000, 0.0009538900000000 ] - [ -0.0610594200000000, 0.0768629300000000, 0.0266210200000000 ] - [ -0.0005041600000000, 0.0013213200000000, -0.0006497900000000 ] - [ 0.0004203800000000, -0.0042258000000000, -0.0002721600000000 ] - [ 0.0011967200000000, -0.0018443000000000, -0.0004092800000000 ] - [ 0.0015609400000000, -0.0006106900000000, 0.0041088700000000 ] - [ -0.0015878100000000, -0.0001768200000000, 0.0010456600000000 ] - [ -0.0014109100000000, -0.0017589200000000, -0.0001119300000000 ] - [ -0.0003387200000000, -0.0015276700000000, 0.0002708600000000 ] - [ 0.0009338500000000, -0.0003114200000000, -0.0002780600000000 ] - [ -0.0032746300000000, -0.0019979900000000, -0.0023963600000000 ] - [ -0.0015960400000000, -0.0005397300000000, 0.0009312600000000 ] - [ 0.0017029200000000, -0.0026547900000000, 0.0020789800000000 ] - [ 0.0012902300000000, 0.0038349200000000, 0.0007401300000000 ] - [ 0.0012088300000000, 0.0021288200000000, -0.0007886800000000 ] - [ 0.0005148900000000, -0.0012719700000000, -0.0003379200000000 ] - [ 0.0005239500000000, -0.0010436000000000, -0.0002768100000000 ] - [ 0.0104624100000000, 0.0708384900000000, -0.0586382100000000 ] - [ -0.0002216300000000, 0.0016650900000000, 0.0007081100000000 ] - [ -0.0009593000000000, -0.0036862800000000, 0.0005131100000000 ] - [ -0.0011503100000000, -0.0015114900000000, 0.0009326700000000 ] - [ 0.0011251000000000, 0.0009257100000000, 0.0010576700000000 ] - [ 0.0007652700000000, -0.0001624400000000, -0.0021463500000000 ] - [ 0.0008837600000000, -0.0013797300000000, -0.0016077100000000 ] - [ 0.0011712000000000, -0.0013159500000000, -0.0003222900000000 ] - [ 0.0055137300000000, -0.0020504100000000, -0.0009447000000000 ] - [ -0.0013719000000000, -0.0010622900000000, -0.0004734200000000 ] - [ -0.0020117700000000, -0.0023934500000000, -0.0003282100000000 ] - [ 0.0025947400000000, -0.0017003000000000, -0.0003412600000000 ] - [ -0.0006402600000000, 0.0033203800000000, -0.0001547000000000 ] - [ -0.0014411400000000, 0.0018764700000000, 0.0003728800000000 ] - [ -0.0009228300000000, -0.0014572700000000, 0.0005878600000000 ] - [ -0.0008802600000000, -0.0011941500000000, 0.0005378800000000 ] - [ 0.0002653500000000, 0.0000279900000000, 0.0002077800000000 ] - [ 0.0004353700000000, 0.0002556700000000, 0.0002453700000000 ] - [ -0.0000313400000000, 0.0024245100000000, -0.0000594800000000 ] - [ 0.0000534800000000, 0.0023489400000000, 0.0000335000000000 ] - [ 0.0043052800000000, 0.0054578300000000, -0.0023727100000000 ] - [ -0.0073002200000000, 0.0052996900000000, -0.0033057800000000 ] - [ -0.0006471600000000, -0.0013418200000000, -0.0000857100000000 ] - [ 0.0000741900000000, -0.0013983600000000, -0.0003083200000000 ] - [ -0.0009082800000000, -0.0019203400000000, -0.0026464900000000 ] - [ 0.0002404800000000, -0.0012544300000000, 0.0000819400000000 ] - [ 0.0003527200000000, -0.0038747300000000, 0.0008104900000000 ] - [ -0.0004037400000000, -0.0025179100000000, -0.0003807000000000 ] - [ 0.0325629400000000, 0.2532628900000000, 0.0170705700000000 ] - [ 0.0003841600000000, 0.0012083600000000, 0.0009376200000000 ] - [ 0.0001754700000000, -0.0078582000000000, 0.0000999300000000 ] - [ 0.0001424000000000, -0.0034418000000000, 0.0000309900000000 ] - [ -0.0169385200000000, -0.4865925900000000, -0.0063557700000000 ] - [ -0.0003128700000000, -0.0032304700000000, -0.0016068300000000 ] - [ -0.0003628300000000, 0.0063512800000000, -0.0006880400000000 ] - [ -0.0002357000000000, 0.0028983600000000, -0.0005577400000000 ] - [ -0.0019801900000000, 0.0029058500000000, -0.0044556400000000 ] - [ 0.0004350700000000, 0.0011653900000000, 0.0009882400000000 ] - [ 0.0012656300000000, 0.0029072900000000, 0.0023515900000000 ] - [ -0.0000293900000000, 0.0011723000000000, 0.0005131900000000 ] - [ -0.0057588800000000, 0.0005863500000000, 0.0034755100000000 ] - [ 0.0052290500000000, 0.0013752800000000, 0.0023207400000000 ] - [ 0.0019998100000000, 0.0024569800000000, -0.0006802200000000 ] - [ -0.0019202900000000, 0.0026126100000000, 0.0004347600000000 ] - [ 0.0002419500000000, -0.0020937100000000, -0.0005683900000000 ] - [ -0.0009486000000000, -0.0021352100000000, -0.0003914800000000 ] - [ -0.0001651100000000, 0.0015190900000000, -0.0006578700000000 ] - [ -0.0001535200000000, 0.0012570300000000, -0.0005746700000000 ] - [ 0.0010182400000000, -0.0055854600000000, 0.0229880400000000 ] - [ 0.0000996600000000, -0.0024008700000000, 0.0012014100000000 ] - [ 0.0001024700000000, 0.0032857100000000, 0.0000769700000000 ] - [ 0.0001049900000000, 0.0021549700000000, 0.0006143000000000 ] - [ -0.0000935500000000, 0.0017091500000000, -0.0006909100000000 ] - [ -0.0000434900000000, 0.0024901800000000, 0.0009475600000000 ] - [ 0.0001039200000000, -0.0004058500000000, -0.0005745200000000 ] - [ -0.0006152700000000, 0.0025194700000000, -0.0067178900000000 ] - [ -0.0087328000000000, -0.0049663100000000, -0.0048257100000000 ] - [ 0.0153470600000000, -0.0068234100000000, -0.0079533700000000 ] - [ 0.0002858400000000, 0.0021539000000000, -0.0003649200000000 ] - [ -0.0004796500000000, 0.0025487600000000, -0.0005575500000000 ] - [ -0.0051595700000000, 0.0026478100000000, 0.0052877800000000 ] - [ 0.0036863800000000, 0.0015537500000000, 0.0036983600000000 ] - [ 0.0014780000000000, 0.0020082500000000, 0.0000011600000000 ] - [ -0.0010623400000000, 0.0016617400000000, -0.0002200700000000 ] - [ -0.0010742200000000, 0.0240651300000000, 0.0002123800000000 ] - [ -0.0010293800000000, 0.0011294400000000, -0.0004955200000000 ] - [ -0.0015544100000000, 0.0366041000000000, -0.0004384400000000 ] - [ -0.0010878700000000, 0.0015551900000000, 0.0001043100000000 ] - [ 0.0006910100000000, -0.0074665500000000, -0.0026833800000000 ] - [ 0.0010431600000000, -0.0015609700000000, 0.0001553000000000 ] - [ 0.0010803100000000, 0.0036731900000000, -0.0000225100000000 ] - [ 0.0010252800000000, 0.0028404100000000, 0.0000260200000000 ] - [ 0.0099958000000000, -0.0056724600000000, -0.0029205400000000 ] - [ -0.0069515100000000, -0.0068122600000000, -0.0047627800000000 ] - [ 0.0004772100000000, 0.0020452700000000, 0.0003824500000000 ] - [ 0.0017730000000000, 0.0021207400000000, 0.0003449200000000 ] - [ -0.0007028100000000, -0.0030148200000000, 0.0001266400000000 ] - [ -0.0012901600000000, -0.0024350900000000, 0.0004213300000000 ] - [ -0.0011334700000000, 0.0007129400000000, -0.0000992700000000 ] - [ -0.0011062600000000, 0.0004162600000000, -0.0003207700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0291356800000000, -0.0494711900000000, -0.0196147900000000 ] - [ -0.0012344200000000, -0.0034071200000000, 0.0012002900000000 ] - [ 0.0006634200000000, 0.0022962600000000, 0.0009112400000000 ] - [ 0.0010151400000000, 0.0012487000000000, 0.0010817800000000 ] - [ 0.0008759000000000, 0.0030323600000000, -0.0072307800000000 ] - [ -0.0007980500000000, -0.0006512000000000, -0.0008202800000000 ] - [ -0.0009712900000000, 0.0019221700000000, 0.0007593800000000 ] - [ -0.0007728100000000, 0.0003693800000000, -0.0009380700000000 ] - [ -0.0030308400000000, 0.0018246400000000, 0.0023006500000000 ] - [ 0.0009483500000000, 0.0007807500000000, -0.0000403600000000 ] - [ 0.0002700900000000, 0.0023317700000000, -0.0021592800000000 ] - [ -0.0017518200000000, 0.0010518300000000, -0.0014952700000000 ] - [ 0.0012948200000000, -0.0014952400000000, 0.0011083800000000 ] - [ 0.0004558100000000, -0.0029486600000000, 0.0002216900000000 ] - [ 0.0006850600000000, 0.0015259900000000, 0.0009222900000000 ] - [ 0.0007610000000000, 0.0016929600000000, 0.0010581100000000 ] - [ 0.0644944600000000, -0.0777212200000000, -0.0282424200000000 ] - [ 0.0019435700000000, -0.0019597700000000, -0.0001624600000000 ] - [ 0.0010256400000000, 0.0036165500000000, -0.0005387000000000 ] - [ 0.0002498000000000, 0.0012139200000000, -0.0004023800000000 ] - [ -0.0030040400000000, -0.0000237700000000, -0.0032828200000000 ] - [ 0.0001421100000000, -0.0004518400000000, -0.0002343900000000 ] - [ -0.0000299900000000, 0.0011268600000000, 0.0009300900000000 ] - [ -0.0011050600000000, 0.0008891300000000, 0.0005408500000000 ] - [ -0.0023782300000000, 0.0009439800000000, 0.0010896700000000 ] - [ 0.0018366800000000, 0.0026371000000000, 0.0032221300000000 ] - [ 0.0001569900000000, 0.0011649700000000, -0.0001248900000000 ] - [ -0.0031685900000000, 0.0032904200000000, -0.0012878500000000 ] - [ 0.0001531000000000, -0.0031950500000000, -0.0015413500000000 ] - [ 0.0002358700000000, -0.0014966200000000, -0.0000277300000000 ] - [ 0.0009314800000000, 0.0019077100000000, -0.0004756000000000 ] - [ 0.0009197200000000, 0.0016767300000000, -0.0005332100000000 ] - [ -0.0126888900000000, -0.0712724300000000, 0.0618752200000000 ] - [ -0.0017270800000000, -0.0019840500000000, 0.0007807800000000 ] - [ -0.0009910100000000, 0.0033887700000000, 0.0009744900000000 ] - [ -0.0007996200000000, 0.0011969900000000, 0.0005525300000000 ] - [ 0.0008241700000000, -0.0012379300000000, -0.0025415800000000 ] - [ 0.0011856900000000, -0.0001530600000000, 0.0006582800000000 ] - [ 0.0010677000000000, 0.0010601200000000, 0.0001247400000000 ] - [ 0.0007816200000000, 0.0009921700000000, -0.0011640100000000 ] - [ -0.0035665200000000, 0.0023610700000000, -0.0005422000000000 ] - [ 0.0033305800000000, 0.0013842500000000, -0.0010143200000000 ] - [ 0.0039963900000000, 0.0027212700000000, -0.0011671200000000 ] - [ -0.0006574900000000, 0.0020149400000000, -0.0011441100000000 ] - [ -0.0013056600000000, -0.0030017200000000, 0.0016357100000000 ] - [ -0.0005151400000000, -0.0015596900000000, 0.0011068700000000 ] - [ -0.0010291300000000, 0.0017764700000000, 0.0008974900000000 ] - [ -0.0010692600000000, 0.0015132100000000, 0.0009489700000000 ] - [ 0.0001957500000000, 0.0030488300000000, 0.0001929900000000 ] - [ 0.0000272800000000, 0.0028203700000000, 0.0001561200000000 ] - [ 0.0004914400000000, 0.0006389300000000, 0.0004591300000000 ] - [ 0.0004103500000000, 0.0007149000000000, 0.0003686000000000 ] - [ -0.0047501600000000, -0.0023781000000000, 0.0019624300000000 ] - [ 0.0068126900000000, -0.0022353100000000, 0.0028934400000000 ] - [ 0.0001888100000000, 0.0044218800000000, -0.0003191600000000 ] - [ -0.0005403800000000, 0.0044756600000000, -0.0000930600000000 ] - [ 0.0004479700000000, -0.0011682700000000, 0.0022536000000000 ] - [ -0.0007003100000000, -0.0018233700000000, -0.0004810600000000 ] - [ -0.0008140600000000, 0.0008022900000000, -0.0012105400000000 ] - [ -0.0000582100000000, -0.0005506300000000, -0.0000197600000000 ] - [ -0.0292662100000000, -0.2393097200000000, -0.0151881200000000 ] - [ 0.0000796700000000, -0.0042743000000000, -0.0005328300000000 ] - [ 0.0002879000000000, 0.0048503500000000, 0.0003012500000000 ] - [ 0.0003204500000000, 0.0003705600000000, 0.0003709700000000 ] - [ 0.0113702100000000, 0.4710840000000000, 0.0022066900000000 ] - [ -0.0001391800000000, 0.0045658800000000, 0.0002829500000000 ] - [ -0.0000902900000000, -0.0050571100000000, -0.0006310200000000 ] - [ -0.0002143600000000, -0.0015610300000000, -0.0007596100000000 ] - [ 0.0024298300000000, -0.0015636100000000, 0.0057614000000000 ] - [ 0.0000136300000000, 0.0001704800000000, 0.0003293700000000 ] - [ -0.0008226700000000, -0.0015620300000000, -0.0010485300000000 ] - [ 0.0004754500000000, 0.0001775200000000, 0.0008018600000000 ] - [ 0.0062096600000000, -0.0019140200000000, -0.0021553700000000 ] - [ -0.0047974200000000, -0.0026993300000000, -0.0010139200000000 ] - [ -0.0015644800000000, -0.0038031700000000, 0.0020178300000000 ] - [ 0.0023858600000000, -0.0039579800000000, 0.0008807400000000 ] - [ -0.0006871600000000, 0.0007616600000000, -0.0007476500000000 ] - [ 0.0004970000000000, 0.0008049400000000, -0.0009250000000000 ] - [ -0.0002828000000000, -0.0028630600000000, -0.0006593500000000 ] - [ -0.0002965900000000, -0.0026004900000000, -0.0007423600000000 ] - [ -0.0009036300000000, 0.0061093900000000, -0.0215321400000000 ] - [ -0.0000050300000000, 0.0029494300000000, 0.0001952200000000 ] - [ -0.0000048900000000, -0.0027388700000000, 0.0013270200000000 ] - [ -0.0000087600000000, -0.0016016300000000, 0.0007792700000000 ] - [ -0.0000037400000000, -0.0011578000000000, -0.0007021600000000 ] - [ -0.0000512300000000, -0.0019401400000000, -0.0023428600000000 ] - [ -0.0002012300000000, 0.0009691100000000, -0.0008196800000000 ] - [ 0.0005150000000000, -0.0019453900000000, 0.0053451700000000 ] - [ 0.0085839100000000, 0.0043949200000000, 0.0034132800000000 ] - [ -0.0153924700000000, 0.0062474700000000, 0.0065382700000000 ] - [ -0.0003883600000000, -0.0027142000000000, -0.0010333700000000 ] - [ 0.0003913100000000, -0.0031078000000000, -0.0008389500000000 ] - [ 0.0052776900000000, -0.0031839100000000, -0.0039071900000000 ] - [ -0.0036086600000000, -0.0020913700000000, -0.0023220300000000 ] - [ -0.0013800500000000, -0.0025659800000000, 0.0013955200000000 ] - [ 0.0011592200000000, -0.0022173200000000, 0.0016141000000000 ] - [ -0.0010319300000000, -0.0220430900000000, -0.0003175800000000 ] - [ -0.0010922600000000, 0.0008020000000000, 0.0003836700000000 ] - [ -0.0005411300000000, -0.0353139400000000, 0.0003437200000000 ] - [ -0.0010341600000000, 0.0003894200000000, -0.0002158800000000 ] - [ 0.0014370200000000, 0.0093801600000000, 0.0028300100000000 ] - [ 0.0010744600000000, 0.0034963300000000, -0.0000453300000000 ] - [ 0.0010386500000000, -0.0017415200000000, 0.0001307400000000 ] - [ 0.0010945600000000, -0.0009047800000000, 0.0000837600000000 ] - [ -0.0078517700000000, 0.0037876200000000, 0.0030211800000000 ] - [ 0.0090500800000000, 0.0049165100000000, 0.0048621800000000 ] - [ 0.0016435700000000, -0.0039863700000000, -0.0002728900000000 ] - [ 0.0003440200000000, -0.0040652300000000, -0.0002359700000000 ] - [ -0.0014148400000000, 0.0010702800000000, -0.0002351600000000 ] - [ -0.0008317300000000, 0.0004922300000000, -0.0005329200000000 ] - [ -0.0009831600000000, -0.0026450600000000, -0.0000087400000000 ] - [ -0.0010146900000000, -0.0023499800000000, 0.0002120900000000 ]- atom: 65 displacement: [ -0.0046467129670797, 0.0000000000000000, 0.0088548324999163 ] forces: - [ 0.0049949700000000, 0.0043440700000000, 0.0550136600000000 ] - [ 0.0059010500000000, 0.0005796200000000, 0.0013000700000000 ] - [ 0.0006038800000000, -0.0002320700000000, 0.0013242200000000 ] - [ 0.0010721200000000, -0.0002466900000000, 0.0011163100000000 ] - [ -0.0014292400000000, 0.0013535300000000, -0.0011413600000000 ] - [ -0.0009647000000000, 0.0000085500000000, -0.0015265400000000 ] - [ -0.0013229500000000, -0.0027314600000000, -0.0016842500000000 ] - [ -0.0009334300000000, -0.0004044600000000, -0.0012041600000000 ] - [ -0.0004610700000000, -0.0017977700000000, -0.0008400600000000 ] - [ -0.0005094900000000, 0.0004346100000000, -0.0007903900000000 ] - [ 0.0010568200000000, 0.0044014400000000, -0.0016645500000000 ] - [ -0.0010912500000000, -0.0001269400000000, -0.0003036700000000 ] - [ 0.0021147500000000, 0.0000774600000000, -0.0020036300000000 ] - [ -0.0041999400000000, 0.0000837700000000, -0.0024073700000000 ] - [ 0.0009418700000000, 0.0001837000000000, 0.0006751100000000 ] - [ 0.0004295400000000, 0.0003126900000000, 0.0008672700000000 ] - [ -0.1131760200000000, 0.0497763300000000, 0.0787989000000000 ] - [ 0.0015547000000000, -0.0006994600000000, 0.0017220400000000 ] - [ 0.0005405100000000, -0.0001915400000000, -0.0001270000000000 ] - [ 0.0009342200000000, -0.0003480700000000, -0.0002574800000000 ] - [ -0.0014011000000000, 0.0008652400000000, 0.0000580700000000 ] - [ 0.0007235200000000, 0.0005732700000000, -0.0010397100000000 ] - [ -0.0016830300000000, -0.0013991300000000, 0.0006046300000000 ] - [ 0.0003107400000000, -0.0009719400000000, -0.0004364400000000 ] - [ 0.0004605600000000, -0.0012673500000000, 0.0000525700000000 ] - [ -0.0018951500000000, -0.0001799400000000, 0.0012933200000000 ] - [ 0.0009237200000000, 0.0014115900000000, 0.0002130500000000 ] - [ -0.0048376600000000, 0.0031857500000000, 0.0020562100000000 ] - [ 0.0040330600000000, -0.0003568600000000, -0.0069123500000000 ] - [ -0.0009798700000000, 0.0002644000000000, -0.0013439600000000 ] - [ 0.0009358400000000, 0.0005293400000000, -0.0007898400000000 ] - [ 0.0005908300000000, 0.0002580000000000, -0.0005378600000000 ] - [ -0.0421134200000000, -0.0598435500000000, 0.1666944200000000 ] - [ 0.0008172300000000, -0.0001396000000000, 0.0015988400000000 ] - [ -0.0011885700000000, -0.0002917800000000, 0.0010815700000000 ] - [ -0.0008061600000000, -0.0001968100000000, 0.0008304000000000 ] - [ 0.0011794200000000, 0.0003141500000000, -0.0017383500000000 ] - [ 0.0008691000000000, -0.0011325400000000, -0.0029157900000000 ] - [ 0.0012280500000000, -0.0010604100000000, -0.0019861200000000 ] - [ 0.0006327300000000, 0.0007873400000000, -0.0021585400000000 ] - [ 0.0006990400000000, -0.0007590400000000, 0.0006428800000000 ] - [ 0.0011022300000000, 0.0010997300000000, 0.0003248600000000 ] - [ 0.0015066600000000, 0.0014287300000000, 0.0015993800000000 ] - [ 0.0026135300000000, -0.0032681600000000, 0.0019264000000000 ] - [ 0.0021717800000000, 0.0004487900000000, -0.0064509100000000 ] - [ -0.0020518900000000, 0.0001663500000000, -0.0005584600000000 ] - [ -0.0007707800000000, -0.0000555700000000, 0.0002774900000000 ] - [ -0.0011093600000000, 0.0001530500000000, 0.0007196200000000 ] - [ 0.0004223900000000, 0.0014731200000000, -0.0002593200000000 ] - [ 0.0000460000000000, 0.0016010600000000, 0.0000825500000000 ] - [ 0.0018303800000000, 0.0016534500000000, -0.0031297300000000 ] - [ -0.0010433000000000, 0.0020640000000000, -0.0006214000000000 ] - [ 0.0038019600000000, -0.0038888000000000, 0.0000464600000000 ] - [ -0.0013826500000000, 0.0030053000000000, 0.0027702400000000 ] - [ 0.0003800400000000, 0.0026621200000000, 0.0003483600000000 ] - [ -0.0009641700000000, 0.0015021000000000, 0.0007437400000000 ] - [ -0.0017125100000000, -0.0041813500000000, -0.0031835600000000 ] - [ 0.0006868800000000, -0.0014974200000000, -0.0027894600000000 ] - [ -0.0004168500000000, -0.0009326600000000, -0.0005237100000000 ] - [ -0.0000234500000000, -0.0014673800000000, -0.0006357400000000 ] - [ -0.0186982600000000, -0.0017982800000000, 0.0372162500000000 ] - [ 0.0014871200000000, -0.0006675600000000, 0.0012081700000000 ] - [ 0.0000246300000000, -0.0016688300000000, 0.0006122500000000 ] - [ 0.0006129000000000, -0.0017173900000000, 0.0003519300000000 ] - [ 0.1817911400000000, 0.0083418900000000, -0.3607572000000000 ] - [ -0.0036693800000000, -0.0001312300000000, -0.0031299000000000 ] - [ 0.0002055700000000, 0.0007093800000000, -0.0012862400000000 ] - [ -0.0005450000000000, 0.0007659800000000, -0.0008290700000000 ] - [ 0.0005448600000000, -0.0003478000000000, 0.0017278300000000 ] - [ -0.0006858300000000, 0.0006824900000000, 0.0021275900000000 ] - [ 0.0011279100000000, 0.0041546600000000, 0.0020335200000000 ] - [ -0.0004979300000000, 0.0004762500000000, 0.0022228000000000 ] - [ 0.0003513700000000, 0.0046366000000000, -0.0000366600000000 ] - [ 0.0009022600000000, -0.0015299200000000, -0.0003389200000000 ] - [ -0.0022810200000000, -0.0026914200000000, -0.0008940500000000 ] - [ 0.0029264200000000, 0.0001391700000000, -0.0032748100000000 ] - [ -0.0042037100000000, -0.0005499500000000, 0.0061764300000000 ] - [ 0.0034446500000000, -0.0012468000000000, 0.0009776000000000 ] - [ -0.0005625500000000, -0.0006387300000000, -0.0000781400000000 ] - [ 0.0000858000000000, -0.0007081400000000, -0.0005032300000000 ] - [ 0.0071132100000000, 0.0192190800000000, 0.0172793300000000 ] - [ -0.0017128700000000, 0.0001830900000000, 0.0014161400000000 ] - [ 0.0006978600000000, -0.0009556400000000, 0.0006433200000000 ] - [ -0.0004681400000000, 0.0001988700000000, 0.0010735300000000 ] - [ -0.0003181100000000, 0.0002615400000000, -0.0002016500000000 ] - [ 0.0001864700000000, 0.0009365700000000, -0.0003297800000000 ] - [ -0.0009475300000000, 0.0003231400000000, 0.0006762300000000 ] - [ 0.0017596600000000, -0.0062498400000000, 0.0116354200000000 ] - [ 0.0003926000000000, -0.0011820700000000, -0.0037326700000000 ] - [ -0.0126637000000000, -0.0139209900000000, 0.0023798100000000 ] - [ 0.0000442800000000, -0.0003845000000000, -0.0014200800000000 ] - [ -0.0002092700000000, 0.0009214600000000, -0.0008928100000000 ] - [ -0.0085506900000000, 0.0061243300000000, 0.0092569100000000 ] - [ 0.0025042900000000, 0.0015216200000000, 0.0014210500000000 ] - [ -0.0002213700000000, -0.0008612400000000, 0.0008575000000000 ] - [ 0.0002876100000000, -0.0005007000000000, 0.0003021300000000 ] - [ -0.0005433700000000, 0.0006468100000000, -0.0008967600000000 ] - [ -0.0017831400000000, 0.0007881700000000, -0.0004834100000000 ] - [ 0.0061289100000000, 0.0012804700000000, -0.0119929400000000 ] - [ -0.0028196200000000, 0.0013767900000000, -0.0006318900000000 ] - [ 0.0059538500000000, -0.0029782200000000, 0.0180018100000000 ] - [ 0.0003264300000000, 0.0009503000000000, 0.0024808200000000 ] - [ 0.0011997800000000, 0.0013602300000000, 0.0001617300000000 ] - [ 0.0009397600000000, 0.0009541600000000, 0.0003427100000000 ] - [ -0.0222611500000000, -0.0065449400000000, 0.0022133300000000 ] - [ 0.0051528300000000, -0.0015411600000000, -0.0102111000000000 ] - [ 0.0009431300000000, -0.0008046000000000, -0.0000656400000000 ] - [ 0.0011964600000000, -0.0009824600000000, -0.0001712400000000 ] - [ -0.0020565400000000, -0.0007929600000000, 0.0020242700000000 ] - [ -0.0000604600000000, -0.0008336500000000, 0.0004472300000000 ] - [ -0.0019817600000000, -0.0011458800000000, 0.0016936800000000 ] - [ -0.0002324700000000, -0.0009120500000000, 0.0003759500000000 ]- atom: 65 displacement: [ 0.0046467129670797, 0.0000000000000000, -0.0088548324999163 ] forces: - [ -0.0028654200000000, -0.0046687500000000, -0.0521682900000000 ] - [ -0.0043479900000000, -0.0009981700000000, 0.0007066700000000 ] - [ 0.0009365600000000, -0.0002016200000000, 0.0006861500000000 ] - [ 0.0004729700000000, -0.0001869100000000, 0.0008964900000000 ] - [ -0.0001121700000000, -0.0017975900000000, -0.0008752600000000 ] - [ -0.0005853800000000, -0.0004370100000000, -0.0004915500000000 ] - [ -0.0002255300000000, 0.0023041800000000, -0.0003373600000000 ] - [ -0.0006111500000000, -0.0000311400000000, -0.0008068000000000 ] - [ -0.0010858100000000, 0.0022111800000000, -0.0011715700000000 ] - [ -0.0010309700000000, -0.0000025200000000, -0.0012211200000000 ] - [ -0.0026103800000000, -0.0039790200000000, -0.0003455500000000 ] - [ -0.0004446300000000, 0.0005572000000000, -0.0017031000000000 ] - [ -0.0005666100000000, 0.0003618700000000, 0.0040183900000000 ] - [ 0.0057372000000000, 0.0003618800000000, 0.0044173000000000 ] - [ 0.0006034500000000, 0.0002435100000000, 0.0013394900000000 ] - [ 0.0011152800000000, 0.0001149600000000, 0.0011471300000000 ] - [ 0.1203672200000000, -0.0538497500000000, -0.0810904600000000 ] - [ -0.0001094300000000, 0.0000675100000000, -0.0025253200000000 ] - [ 0.0009063300000000, -0.0004413600000000, -0.0006858700000000 ] - [ 0.0005115500000000, -0.0002877500000000, -0.0005544700000000 ] - [ -0.0000404300000000, -0.0014996900000000, 0.0007457700000000 ] - [ -0.0021750000000000, -0.0012107500000000, 0.0018506500000000 ] - [ 0.0002427100000000, 0.0007707500000000, 0.0002018900000000 ] - [ -0.0017560700000000, 0.0003368400000000, 0.0012468900000000 ] - [ -0.0018992100000000, 0.0018804000000000, 0.0007591000000000 ] - [ 0.0004469600000000, 0.0008135800000000, -0.0004721300000000 ] - [ -0.0023720400000000, -0.0007702600000000, 0.0006023900000000 ] - [ 0.0033974200000000, -0.0025626400000000, -0.0012361100000000 ] - [ -0.0025934800000000, 0.0010046800000000, 0.0060899400000000 ] - [ 0.0024429200000000, 0.0003762000000000, 0.0005407100000000 ] - [ 0.0005085100000000, 0.0001002400000000, -0.0000217600000000 ] - [ 0.0008539100000000, 0.0003715600000000, -0.0002724400000000 ] - [ 0.0390228900000000, 0.0544272100000000, -0.1556578600000000 ] - [ -0.0027569000000000, -0.0001737900000000, -0.0001089000000000 ] - [ -0.0007644500000000, -0.0000285700000000, 0.0004084700000000 ] - [ -0.0011435700000000, -0.0001241600000000, 0.0006576300000000 ] - [ 0.0007765200000000, -0.0006396500000000, 0.0002502200000000 ] - [ 0.0010784900000000, 0.0008088200000000, 0.0014202200000000 ] - [ 0.0007215200000000, 0.0007473600000000, 0.0004981800000000 ] - [ 0.0013203100000000, -0.0011135800000000, 0.0006771100000000 ] - [ 0.0012428100000000, 0.0010698600000000, -0.0021136400000000 ] - [ 0.0008517700000000, -0.0007810000000000, -0.0018182800000000 ] - [ 0.0004337400000000, -0.0011124700000000, -0.0030794900000000 ] - [ -0.0006494500000000, 0.0035709800000000, -0.0034117400000000 ] - [ -0.0041447600000000, -0.0001206100000000, 0.0079717500000000 ] - [ 0.0001006100000000, 0.0001551000000000, 0.0020363000000000 ] - [ -0.0011808300000000, 0.0003699600000000, 0.0012064100000000 ] - [ -0.0008406700000000, 0.0001627800000000, 0.0007668900000000 ] - [ 0.0000388000000000, 0.0015901200000000, 0.0006591600000000 ] - [ 0.0004165300000000, 0.0014667000000000, 0.0003182800000000 ] - [ -0.0013767600000000, 0.0014355000000000, 0.0035300800000000 ] - [ 0.0015104700000000, 0.0010123200000000, 0.0010206200000000 ] - [ -0.0042187300000000, 0.0069010100000000, -0.0004439900000000 ] - [ 0.0009353700000000, 0.0000783400000000, -0.0031628900000000 ] - [ -0.0008448500000000, 0.0004054900000000, -0.0007485800000000 ] - [ 0.0005037200000000, 0.0015609000000000, -0.0011439200000000 ] - [ 0.0012613900000000, 0.0011422000000000, 0.0027909600000000 ] - [ -0.0011487400000000, -0.0015660400000000, 0.0023972000000000 ] - [ -0.0000414200000000, -0.0021444900000000, 0.0001223100000000 ] - [ -0.0004392100000000, -0.0016079100000000, 0.0002344500000000 ] - [ 0.0189739400000000, -0.0027900600000000, -0.0368998800000000 ] - [ -0.0010195200000000, -0.0023959000000000, -0.0008005500000000 ] - [ 0.0004367700000000, -0.0014117000000000, -0.0002123400000000 ] - [ -0.0001503800000000, -0.0013573400000000, 0.0000495700000000 ] - [ -0.1873129100000000, 0.0027195500000000, 0.3505633500000000 ] - [ 0.0032137600000000, 0.0014628300000000, 0.0018120800000000 ] - [ -0.0006537700000000, 0.0006342700000000, -0.0000291900000000 ] - [ 0.0000941800000000, 0.0005781800000000, -0.0004879000000000 ] - [ -0.0001076700000000, 0.0016935600000000, -0.0004101300000000 ] - [ 0.0011411600000000, 0.0006625000000000, -0.0008064500000000 ] - [ -0.0006743000000000, -0.0028422300000000, -0.0007080600000000 ] - [ 0.0009483100000000, 0.0008647700000000, -0.0009110400000000 ] - [ 0.0001128700000000, -0.0059122400000000, 0.0013397700000000 ] - [ -0.0004598000000000, 0.0001756400000000, 0.0016511000000000 ] - [ 0.0027431500000000, 0.0013528500000000, 0.0022067200000000 ] - [ -0.0024830000000000, -0.0014676700000000, 0.0045827400000000 ] - [ 0.0037544700000000, -0.0008240300000000, -0.0075112700000000 ] - [ -0.0039031700000000, -0.0001038100000000, -0.0022877700000000 ] - [ 0.0001135700000000, -0.0006933900000000, -0.0012375800000000 ] - [ -0.0005378200000000, -0.0006271300000000, -0.0008132300000000 ] - [ -0.0068996500000000, -0.0185157400000000, -0.0157008100000000 ] - [ 0.0017926300000000, 0.0003685700000000, -0.0000225300000000 ] - [ -0.0005998300000000, 0.0015174000000000, 0.0007474200000000 ] - [ 0.0005626800000000, 0.0003570900000000, 0.0003171900000000 ] - [ 0.0002178900000000, 0.0002973700000000, -0.0011908000000000 ] - [ -0.0002792900000000, -0.0003760400000000, -0.0010641900000000 ] - [ 0.0008439500000000, 0.0002233200000000, -0.0020794600000000 ] - [ -0.0018518300000000, 0.0067741300000000, -0.0130161700000000 ] - [ -0.0004545900000000, 0.0006162900000000, 0.0023334500000000 ] - [ 0.0127120800000000, 0.0134610800000000, -0.0037546700000000 ] - [ -0.0001404200000000, -0.0001654400000000, 0.0000275600000000 ] - [ 0.0001119800000000, -0.0014688000000000, -0.0004959800000000 ] - [ 0.0086826200000000, -0.0067148200000000, -0.0078480000000000 ] - [ -0.0024119000000000, -0.0020785700000000, -0.0000184900000000 ] - [ 0.0003190100000000, 0.0003130100000000, 0.0005396400000000 ] - [ -0.0001906600000000, -0.0000506000000000, 0.0010920700000000 ] - [ -0.0015783400000000, 0.0012963900000000, 0.0007839200000000 ] - [ -0.0003397500000000, 0.0011502400000000, 0.0003706000000000 ] - [ -0.0082495800000000, 0.0007841400000000, 0.0118835300000000 ] - [ 0.0006945200000000, 0.0005582500000000, 0.0005205800000000 ] - [ -0.0039125900000000, 0.0049666000000000, -0.0181256600000000 ] - [ 0.0018030500000000, 0.0009770300000000, -0.0023655900000000 ] - [ 0.0009196600000000, 0.0005783500000000, -0.0000496400000000 ] - [ 0.0011811100000000, 0.0009874000000000, -0.0002331600000000 ] - [ 0.0241789100000000, 0.0044930800000000, -0.0020453200000000 ] - [ -0.0030697900000000, -0.0003944200000000, 0.0102831900000000 ] - [ 0.0011788200000000, -0.0011240500000000, 0.0001727400000000 ] - [ 0.0009213800000000, -0.0009488600000000, 0.0002799400000000 ] - [ -0.0000626100000000, -0.0011318300000000, -0.0021303600000000 ] - [ -0.0020599900000000, -0.0011019900000000, -0.0005570100000000 ] - [ -0.0001330200000000, -0.0007897400000000, -0.0018031600000000 ] - [ -0.0018921700000000, -0.0010214700000000, -0.0004875100000000 ]- atom: 81 displacement: [ 0.0099999984237349, 0.0000000000000000, 0.0000056147395312 ] forces: - [ 0.0011108400000000, -0.0002656800000000, -0.0003058800000000 ] - [ -0.0000945300000000, 0.0001100100000000, 0.0019976900000000 ] - [ 0.0010574300000000, 0.0000271300000000, 0.0007907300000000 ] - [ 0.0004598600000000, -0.0005211200000000, 0.0012255700000000 ] - [ -0.0007613300000000, -0.0001101700000000, -0.0003078400000000 ] - [ -0.0009582100000000, -0.0003399100000000, -0.0019203500000000 ] - [ -0.0008975400000000, -0.0002812000000000, -0.0008895900000000 ] - [ -0.0006106900000000, -0.0002209100000000, -0.0011095800000000 ] - [ 0.0073431600000000, -0.0032520200000000, -0.0011583800000000 ] - [ -0.0053609200000000, -0.0024111900000000, -0.0021228800000000 ] - [ -0.0004499500000000, -0.0001960500000000, -0.0009664600000000 ] - [ -0.0011855700000000, 0.0005615900000000, -0.0009951800000000 ] - [ -0.0030897500000000, -0.0007853600000000, 0.0014958000000000 ] - [ 0.0090033700000000, -0.0031323300000000, 0.0028521100000000 ] - [ 0.0002797400000000, 0.0005475600000000, 0.0010846400000000 ] - [ 0.0013006000000000, -0.0001028600000000, 0.0007635300000000 ] - [ 0.0031754800000000, -0.0001509200000000, -0.0001345200000000 ] - [ -0.0004476100000000, -0.0004670400000000, -0.0009565200000000 ] - [ 0.0014231500000000, -0.0006271600000000, -0.0001656600000000 ] - [ 0.0001149600000000, -0.0000840200000000, -0.0005971300000000 ] - [ -0.0015186500000000, -0.0004760200000000, -0.0005494400000000 ] - [ 0.0004874100000000, 0.0000572400000000, 0.0009765800000000 ] - [ -0.0009841600000000, -0.0002614400000000, 0.0002359500000000 ] - [ -0.0004772000000000, -0.0003775100000000, 0.0005840500000000 ] - [ -0.0052079300000000, 0.0025578000000000, 0.0003237400000000 ] - [ 0.0043159100000000, -0.0045943100000000, 0.0010352600000000 ] - [ -0.0013231700000000, -0.0001108000000000, 0.0003631600000000 ] - [ 0.0001928100000000, 0.0010376200000000, 0.0005274400000000 ] - [ 0.0087276200000000, 0.0018630200000000, -0.0024893400000000 ] - [ -0.0032349400000000, 0.0006888100000000, -0.0017752000000000 ] - [ 0.0011446800000000, 0.0006351000000000, -0.0003676500000000 ] - [ 0.0003539800000000, 0.0000631100000000, -0.0004423200000000 ] - [ 0.0052228300000000, -0.0002887000000000, -0.0000200000000000 ] - [ -0.0031307900000000, 0.0000435400000000, 0.0010226400000000 ] - [ 0.0003168700000000, 0.0002836200000000, 0.0005064000000000 ] - [ -0.0018588500000000, -0.0003632400000000, 0.0008183500000000 ] - [ -0.0008901500000000, 0.0000789800000000, -0.0004654100000000 ] - [ 0.0065777500000000, -0.0004019700000000, -0.0008632100000000 ] - [ 0.0005756200000000, -0.0001937700000000, -0.0007481600000000 ] - [ 0.0013766300000000, -0.0002195900000000, -0.0007264800000000 ] - [ 0.0001215100000000, 0.0021592000000000, -0.0048908400000000 ] - [ -0.0008688400000000, -0.0030472000000000, 0.0029172000000000 ] - [ 0.0009009800000000, -0.0001986800000000, -0.0011860100000000 ] - [ 0.0009476100000000, 0.0006764900000000, -0.0001727300000000 ] - [ -0.0030383900000000, 0.0001442600000000, 0.0044111800000000 ] - [ -0.0019646500000000, -0.0000970800000000, -0.0031725700000000 ] - [ -0.0010432300000000, 0.0004561100000000, 0.0012566800000000 ] - [ -0.0009516100000000, -0.0000473000000000, 0.0003072000000000 ] - [ 0.0001548000000000, 0.0036043900000000, 0.0013985200000000 ] - [ -0.0000713000000000, -0.0000034100000000, -0.0006023600000000 ] - [ -0.0008101400000000, -0.0018030500000000, 0.0014596500000000 ] - [ -0.0014724000000000, 0.0042285800000000, -0.0012884100000000 ] - [ -0.0082446000000000, 0.0017020400000000, -0.0047870000000000 ] - [ -0.0014447800000000, 0.0010449800000000, 0.0046512600000000 ] - [ -0.0003285100000000, 0.0017557400000000, -0.0003022800000000 ] - [ -0.0001350300000000, 0.0012433500000000, -0.0001152900000000 ] - [ -0.0008887800000000, -0.0016211600000000, -0.0003245300000000 ] - [ 0.0007118300000000, -0.0015829600000000, -0.0001087200000000 ] - [ -0.0005012100000000, -0.0014328100000000, -0.0001785300000000 ] - [ 0.0000732900000000, -0.0021818900000000, -0.0004414500000000 ] - [ 0.0062218200000000, -0.0010047000000000, -0.0001862500000000 ] - [ -0.0023035500000000, -0.0016620000000000, 0.0001522200000000 ] - [ 0.0004897500000000, -0.0015947200000000, 0.0001519400000000 ] - [ -0.0000220100000000, -0.0015717500000000, 0.0002222300000000 ] - [ -0.0058418700000000, 0.0016794700000000, 0.0043665700000000 ] - [ 0.0020826500000000, 0.0007192500000000, -0.0014300400000000 ] - [ -0.0009178700000000, 0.0007233300000000, -0.0002885200000000 ] - [ 0.0004752300000000, 0.0007275900000000, -0.0008737700000000 ] - [ 0.0009388700000000, 0.0005191200000000, 0.0000263600000000 ] - [ -0.0002384600000000, 0.0012306600000000, 0.0024370600000000 ] - [ 0.0007049600000000, 0.0007147700000000, 0.0006087500000000 ] - [ -0.0001576800000000, 0.0006656000000000, 0.0007195600000000 ] - [ 0.0125733800000000, -0.0092547000000000, 0.0076121500000000 ] - [ 0.0145767200000000, 0.0147911800000000, -0.0062253700000000 ] - [ 0.0003399000000000, -0.0003329500000000, 0.0008200100000000 ] - [ 0.0003558000000000, -0.0011063000000000, 0.0005473900000000 ] - [ 0.0082904500000000, 0.0045303700000000, -0.0058979900000000 ] - [ 0.0077734800000000, -0.0043397100000000, 0.0063287800000000 ] - [ -0.0000600600000000, -0.0020961900000000, -0.0008773900000000 ] - [ -0.0002201500000000, 0.0004431100000000, -0.0003849700000000 ] - [ -0.0630684000000000, 0.0088588900000000, 0.0028169300000000 ] - [ 0.0058832600000000, 0.0002710600000000, 0.0004809700000000 ] - [ -0.0006231900000000, 0.0002644900000000, 0.0006794100000000 ] - [ 0.0006565000000000, 0.0002878100000000, 0.0007503600000000 ] - [ 0.0020337300000000, 0.0004695200000000, -0.0006157500000000 ] - [ -0.0056458000000000, -0.0011012900000000, -0.0012692500000000 ] - [ 0.0020330800000000, 0.0001692900000000, -0.0006144800000000 ] - [ -0.0056500000000000, 0.0013261400000000, -0.0011768500000000 ] - [ 0.0007130500000000, 0.0002995400000000, 0.0029060600000000 ] - [ -0.0007536700000000, -0.0009809800000000, -0.0057773800000000 ] - [ 0.0000806000000000, -0.0002942300000000, -0.0003434900000000 ] - [ -0.0002093600000000, -0.0002079700000000, -0.0011253900000000 ] - [ -0.0002277200000000, 0.0000356300000000, -0.0007186300000000 ] - [ 0.0003751700000000, -0.0005170500000000, 0.0019684800000000 ] - [ -0.0002754200000000, 0.0000458000000000, -0.0008550700000000 ] - [ 0.0003031600000000, -0.0005538200000000, 0.0020644600000000 ] - [ -0.0067770300000000, -0.0003079000000000, 0.0009254800000000 ] - [ 0.0016665600000000, 0.0010970200000000, -0.0000280600000000 ] - [ -0.0016819600000000, 0.0015696500000000, 0.0001326700000000 ] - [ -0.0004867900000000, 0.0008420600000000, -0.0001032500000000 ] - [ 0.0028292900000000, 0.0009182800000000, 0.0003110400000000 ] - [ -0.0035399600000000, 0.0009098500000000, -0.0002469900000000 ] - [ 0.0013264600000000, 0.0009608600000000, 0.0000835900000000 ] - [ 0.0007893900000000, 0.0010813600000000, -0.0000256200000000 ] - [ 0.0050762900000000, 0.0048634800000000, 0.0029653000000000 ] - [ 0.0054046600000000, -0.0109051400000000, -0.0047887300000000 ] - [ 0.0016876400000000, -0.0032081500000000, 0.0005675900000000 ] - [ 0.0014525500000000, 0.0014466400000000, -0.0002714700000000 ] - [ 0.0054200000000000, -0.0056930800000000, -0.0090648900000000 ] - [ 0.0050414300000000, 0.0028840900000000, 0.0072456400000000 ] - [ -0.0010963400000000, -0.0002160300000000, -0.0002433800000000 ] - [ -0.0010238800000000, -0.0017166800000000, 0.0001845500000000 ]- atom: 81 displacement: [ -0.0099999984237349, 0.0000000000000000, -0.0000056147395312 ] forces: - [ 0.0004059100000000, -0.0001746600000000, 0.0022961500000000 ] - [ 0.0016415100000000, -0.0005384500000000, 0.0000242500000000 ] - [ 0.0004830900000000, -0.0004599600000000, 0.0012199300000000 ] - [ 0.0010849500000000, 0.0000896900000000, 0.0007895400000000 ] - [ -0.0007830400000000, -0.0003172700000000, -0.0017180200000000 ] - [ -0.0005758900000000, -0.0000903800000000, -0.0000752100000000 ] - [ -0.0006458400000000, -0.0001507600000000, -0.0011248600000000 ] - [ -0.0009312300000000, -0.0002116500000000, -0.0009007200000000 ] - [ -0.0092461900000000, 0.0040905300000000, -0.0009177300000000 ] - [ 0.0038097400000000, 0.0028177600000000, 0.0001149600000000 ] - [ -0.0010990100000000, 0.0006220200000000, -0.0010455300000000 ] - [ -0.0003542000000000, -0.0001274600000000, -0.0010169700000000 ] - [ 0.0046318100000000, 0.0012290600000000, 0.0005029500000000 ] - [ -0.0072060200000000, 0.0032617600000000, -0.0006292400000000 ] - [ 0.0012634100000000, -0.0001198000000000, 0.0009286800000000 ] - [ 0.0002468500000000, 0.0005343600000000, 0.0012504800000000 ] - [ -0.0017043200000000, -0.0004951100000000, -0.0006841900000000 ] - [ 0.0018916700000000, -0.0001605200000000, 0.0001499200000000 ] - [ 0.0000222500000000, -0.0000022100000000, -0.0006458800000000 ] - [ 0.0013302800000000, -0.0005503700000000, -0.0002136000000000 ] - [ 0.0000647700000000, -0.0001569400000000, 0.0013536000000000 ] - [ -0.0019470300000000, -0.0006905600000000, -0.0001548100000000 ] - [ -0.0004605200000000, -0.0003706100000000, 0.0005746300000000 ] - [ -0.0009668600000000, -0.0002548300000000, 0.0002278800000000 ] - [ 0.0037591200000000, -0.0019486800000000, 0.0004868800000000 ] - [ -0.0056324200000000, 0.0053031700000000, -0.0002554300000000 ] - [ -0.0001260700000000, 0.0007474300000000, 0.0004500700000000 ] - [ -0.0016293000000000, -0.0004063700000000, 0.0002840700000000 ] - [ -0.0075643400000000, -0.0014887900000000, 0.0019891500000000 ] - [ 0.0046790800000000, -0.0000420300000000, 0.0009481600000000 ] - [ 0.0002982300000000, -0.0000022100000000, -0.0004439000000000 ] - [ 0.0010907800000000, 0.0005664900000000, -0.0003686000000000 ] - [ -0.0072046400000000, -0.0000898700000000, 0.0014806100000000 ] - [ 0.0011769400000000, -0.0003570000000000, 0.0004696900000000 ] - [ -0.0022686500000000, -0.0006000900000000, 0.0009800700000000 ] - [ -0.0000910200000000, 0.0000416200000000, 0.0006708600000000 ] - [ 0.0028441200000000, -0.0004008900000000, -0.0010313900000000 ] - [ -0.0046241400000000, 0.0000842900000000, -0.0006200500000000 ] - [ 0.0013743600000000, -0.0001252300000000, -0.0007429800000000 ] - [ 0.0005754200000000, -0.0001005300000000, -0.0007583800000000 ] - [ 0.0018205200000000, -0.0018608400000000, 0.0034151200000000 ] - [ 0.0028214600000000, 0.0033488900000000, -0.0043987000000000 ] - [ 0.0010447900000000, 0.0005165500000000, -0.0003021800000000 ] - [ 0.0010063700000000, -0.0003548100000000, -0.0013139300000000 ] - [ 0.0010793400000000, 0.0001817800000000, -0.0029217700000000 ] - [ 0.0000178700000000, 0.0004198000000000, 0.0046561000000000 ] - [ -0.0009084900000000, -0.0001400100000000, 0.0002290300000000 ] - [ -0.0009975400000000, 0.0003641600000000, 0.0011800700000000 ] - [ 0.0003031500000000, -0.0005419700000000, -0.0009984300000000 ] - [ 0.0005377500000000, 0.0030673600000000, 0.0010016200000000 ] - [ 0.0012623600000000, 0.0048688900000000, -0.0010595300000000 ] - [ 0.0019452700000000, -0.0011613900000000, 0.0016929100000000 ] - [ 0.0078481700000000, 0.0013628700000000, 0.0044404900000000 ] - [ 0.0013445300000000, 0.0020459200000000, -0.0051915600000000 ] - [ -0.0001353600000000, 0.0013160300000000, -0.0000989000000000 ] - [ -0.0003248700000000, 0.0018297800000000, -0.0002858500000000 ] - [ 0.0004270200000000, -0.0014495900000000, -0.0000799700000000 ] - [ -0.0011729100000000, -0.0014906900000000, -0.0002884500000000 ] - [ 0.0000392000000000, -0.0016424800000000, -0.0002253300000000 ] - [ -0.0005381300000000, -0.0008774600000000, 0.0000506300000000 ] - [ -0.0057482100000000, -0.0020723200000000, 0.0005768800000000 ] - [ 0.0027743400000000, -0.0014071400000000, 0.0002579100000000 ] - [ -0.0000276400000000, -0.0014787100000000, 0.0002486700000000 ] - [ 0.0004840800000000, -0.0015006700000000, 0.0001794700000000 ] - [ 0.0054199900000000, -0.0002665300000000, -0.0055691800000000 ] - [ -0.0025352700000000, 0.0006141600000000, 0.0001037000000000 ] - [ 0.0004700600000000, 0.0006170600000000, -0.0010258900000000 ] - [ -0.0009255400000000, 0.0006143500000000, -0.0004457900000000 ] - [ -0.0004847400000000, 0.0008246500000000, 0.0013008500000000 ] - [ 0.0006938800000000, 0.0000938500000000, -0.0011669600000000 ] - [ -0.0002542600000000, 0.0006254900000000, 0.0007100800000000 ] - [ 0.0006066100000000, 0.0006759100000000, 0.0005945000000000 ] - [ -0.0121887100000000, 0.0080674100000000, -0.0063344400000000 ] - [ -0.0140030600000000, -0.0159422000000000, 0.0074314100000000 ] - [ 0.0001176400000000, -0.0010073100000000, 0.0004960900000000 ] - [ 0.0000882600000000, -0.0002358000000000, 0.0007705500000000 ] - [ -0.0087321800000000, -0.0059030200000000, 0.0046198100000000 ] - [ -0.0082220400000000, 0.0029578700000000, -0.0076191100000000 ] - [ -0.0003861000000000, 0.0007605700000000, -0.0004391200000000 ] - [ -0.0002338100000000, -0.0017797400000000, -0.0009322700000000 ] - [ 0.0629215100000000, -0.0083396500000000, -0.0017677900000000 ] - [ -0.0057922400000000, 0.0002815400000000, 0.0009175900000000 ] - [ 0.0007192100000000, 0.0002904600000000, 0.0007132400000000 ] - [ -0.0005591600000000, 0.0002671100000000, 0.0006424400000000 ] - [ -0.0021297200000000, 0.0000928800000000, -0.0007722000000000 ] - [ 0.0055602500000000, 0.0016096000000000, -0.0001291000000000 ] - [ -0.0021304300000000, 0.0003756900000000, -0.0007755800000000 ] - [ 0.0055561700000000, -0.0007251800000000, -0.0002394600000000 ] - [ -0.0008009100000000, -0.0008565300000000, -0.0043180800000000 ] - [ 0.0006416000000000, 0.0004252700000000, 0.0043712600000000 ] - [ -0.0001767100000000, -0.0002582200000000, -0.0010492300000000 ] - [ 0.0001111700000000, -0.0003455100000000, -0.0002672600000000 ] - [ 0.0003216200000000, -0.0005889900000000, 0.0021107900000000 ] - [ -0.0002737300000000, -0.0000371000000000, -0.0005741200000000 ] - [ 0.0003737600000000, -0.0006004800000000, 0.0022466100000000 ] - [ -0.0002082700000000, 0.0000016100000000, -0.0006731900000000 ] - [ 0.0046694000000000, 0.0021903900000000, -0.0009966800000000 ] - [ -0.0037878100000000, 0.0008442000000000, -0.0000911000000000 ] - [ -0.0004399400000000, 0.0003803500000000, -0.0002371300000000 ] - [ -0.0016322800000000, 0.0010898100000000, -0.0000078500000000 ] - [ -0.0007078300000000, 0.0010156200000000, -0.0001852300000000 ] - [ 0.0056571000000000, 0.0010425700000000, 0.0003215100000000 ] - [ 0.0007935600000000, 0.0009766900000000, 0.0000275300000000 ] - [ 0.0013307700000000, 0.0008523300000000, 0.0001339500000000 ] - [ -0.0029588000000000, -0.0068576200000000, -0.0028793900000000 ] - [ -0.0032760500000000, 0.0088863400000000, 0.0048633000000000 ] - [ 0.0004367400000000, 0.0012751800000000, -0.0004573900000000 ] - [ 0.0006631100000000, -0.0033800300000000, 0.0003802100000000 ] - [ -0.0075686700000000, 0.0037966100000000, 0.0090365500000000 ] - [ -0.0071413300000000, -0.0047843000000000, -0.0072881700000000 ] - [ -0.0010220500000000, -0.0017183000000000, 0.0001340200000000 ] - [ -0.0010974100000000, -0.0002179800000000, -0.0002936500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006793300000000, 0.0019088600000000, -0.0024811800000000 ] - [ 0.0010791100000000, 0.0008670500000000, 0.0013315900000000 ] - [ 0.0009990100000000, -0.0014284700000000, 0.0015517700000000 ] - [ 0.0006512200000000, -0.0012723900000000, 0.0009869700000000 ] - [ -0.0006327600000000, 0.0009302700000000, -0.0005993600000000 ] - [ -0.0020048700000000, 0.0003590300000000, -0.0033276500000000 ] - [ -0.0006999700000000, -0.0012703900000000, -0.0011262800000000 ] - [ -0.0005281000000000, -0.0013293000000000, -0.0005863700000000 ] - [ -0.0027366600000000, 0.0114584600000000, -0.0006212000000000 ] - [ -0.0042521300000000, 0.0020363000000000, -0.0012524600000000 ] - [ -0.0019268600000000, -0.0023569700000000, -0.0014115400000000 ] - [ -0.0002970600000000, -0.0009327900000000, -0.0011754300000000 ] - [ -0.0019074300000000, 0.0008934500000000, 0.0006563000000000 ] - [ -0.0015536200000000, 0.0090986200000000, -0.0008085600000000 ] - [ 0.0011930700000000, -0.0009328200000000, 0.0010542700000000 ] - [ -0.0000963700000000, -0.0019910200000000, 0.0004609300000000 ] - [ 0.0026888900000000, 0.0010326700000000, -0.0038009200000000 ] - [ 0.0001519300000000, 0.0005910700000000, -0.0004793800000000 ] - [ 0.0007446300000000, -0.0019432800000000, 0.0002420200000000 ] - [ 0.0009481900000000, -0.0013552500000000, -0.0003342100000000 ] - [ -0.0008668200000000, 0.0009791200000000, 0.0003132200000000 ] - [ 0.0010574200000000, 0.0013503700000000, -0.0015532500000000 ] - [ -0.0008228700000000, -0.0014465800000000, 0.0004816100000000 ] - [ -0.0010450300000000, -0.0017593800000000, 0.0006895900000000 ] - [ 0.0026858200000000, 0.0007064000000000, 0.0011089400000000 ] - [ -0.0053461000000000, 0.0033933800000000, 0.0029782900000000 ] - [ -0.0010851500000000, -0.0008094400000000, 0.0002528400000000 ] - [ 0.0008607800000000, -0.0026970300000000, -0.0003451800000000 ] - [ 0.0025554900000000, 0.0085057000000000, -0.0020688100000000 ] - [ 0.0043000000000000, 0.0022773600000000, 0.0000310300000000 ] - [ 0.0011357100000000, -0.0018235000000000, -0.0006649500000000 ] - [ 0.0001979300000000, -0.0009708700000000, -0.0004266900000000 ] - [ -0.0016582000000000, 0.0054477900000000, -0.0028589900000000 ] - [ -0.0002816100000000, 0.0008896300000000, 0.0003139800000000 ] - [ -0.0007670800000000, -0.0032651600000000, 0.0022942100000000 ] - [ -0.0013476300000000, -0.0012128400000000, 0.0009395600000000 ] - [ 0.0013298700000000, 0.0010088600000000, -0.0008386300000000 ] - [ 0.0003685200000000, 0.0061232600000000, -0.0019599400000000 ] - [ 0.0009547600000000, -0.0012482700000000, -0.0009252300000000 ] - [ 0.0012321500000000, -0.0023424500000000, -0.0002207900000000 ] - [ 0.0033075400000000, 0.0007763900000000, 0.0024455400000000 ] - [ -0.0014584600000000, 0.0014273100000000, 0.0021501800000000 ] - [ 0.0002611200000000, -0.0012012400000000, -0.0009292600000000 ] - [ 0.0014166200000000, -0.0010839200000000, -0.0009917900000000 ] - [ -0.0026909500000000, 0.0015158200000000, 0.0032378700000000 ] - [ 0.0004489500000000, 0.0020201800000000, 0.0042108100000000 ] - [ -0.0007448900000000, -0.0012018100000000, 0.0003375400000000 ] - [ -0.0010720300000000, -0.0011040400000000, 0.0002625600000000 ] - [ 0.0015159800000000, 0.0001839100000000, -0.0010335500000000 ] - [ -0.0006399400000000, 0.0004925400000000, -0.0005101200000000 ] - [ -0.0012588900000000, -0.0003729900000000, 0.0013229700000000 ] - [ 0.0021274500000000, -0.0009309100000000, 0.0016339700000000 ] - [ 0.0008647800000000, 0.0086911900000000, 0.0008147700000000 ] - [ -0.0018047000000000, 0.0120371600000000, 0.0008595800000000 ] - [ -0.0004805600000000, -0.0008753600000000, -0.0003868400000000 ] - [ -0.0000952700000000, -0.0013128700000000, -0.0004039700000000 ] - [ -0.0000844700000000, -0.0022550800000000, -0.0001762100000000 ] - [ -0.0002747600000000, -0.0029010100000000, 0.0015453900000000 ] - [ -0.0002992900000000, -0.0014821200000000, -0.0002468900000000 ] - [ 0.0000179000000000, -0.0030510000000000, -0.0021184200000000 ] - [ 0.0006942300000000, 0.0101001500000000, -0.0014256300000000 ] - [ 0.0002879800000000, 0.0007200700000000, 0.0003651200000000 ] - [ 0.0001034300000000, -0.0044307200000000, 0.0003299500000000 ] - [ 0.0001322400000000, -0.0031763900000000, 0.0001439300000000 ] - [ -0.0004391300000000, -0.0051193100000000, 0.0204795400000000 ] - [ -0.0003399500000000, -0.0019988400000000, -0.0008222300000000 ] - [ -0.0002488500000000, 0.0036842800000000, -0.0020734400000000 ] - [ -0.0001048500000000, 0.0025471400000000, -0.0006848000000000 ] - [ -0.0001017200000000, -0.0000215400000000, 0.0004330200000000 ] - [ -0.0008576400000000, 0.0028957100000000, 0.0074442800000000 ] - [ 0.0003509600000000, 0.0021062300000000, 0.0007451400000000 ] - [ 0.0002243300000000, 0.0028862800000000, -0.0000784600000000 ] - [ -0.0119903800000000, -0.0053654100000000, -0.0067664700000000 ] - [ 0.0157017100000000, -0.0072606500000000, -0.0067189900000000 ] - [ 0.0014128900000000, 0.0017648400000000, 0.0011566300000000 ] - [ -0.0010886000000000, 0.0021571300000000, 0.0013139800000000 ] - [ 0.0065638400000000, 0.0022532200000000, -0.0043373500000000 ] - [ -0.0092438700000000, 0.0011455200000000, -0.0074223800000000 ] - [ -0.0009071700000000, 0.0016167700000000, -0.0003507100000000 ] - [ 0.0007263700000000, 0.0012674400000000, 0.0000956200000000 ] - [ 0.0087388800000000, -0.0874928500000000, 0.0038232900000000 ] - [ 0.0000409600000000, -0.0029639300000000, 0.0016591600000000 ] - [ 0.0000357300000000, 0.0034361600000000, 0.0006807600000000 ] - [ 0.0000589800000000, 0.0020232700000000, 0.0006542300000000 ] - [ 0.0000540900000000, 0.0010284600000000, -0.0000376200000000 ] - [ -0.0010832100000000, 0.0149995500000000, 0.0051679400000000 ] - [ -0.0002369200000000, 0.0010334200000000, -0.0003945700000000 ] - [ 0.0013000600000000, 0.0148324200000000, -0.0058554000000000 ] - [ 0.0005341500000000, -0.0035820400000000, -0.0013383500000000 ] - [ -0.0007573900000000, -0.0036461000000000, -0.0011983000000000 ] - [ -0.0000668600000000, 0.0015301000000000, -0.0007038100000000 ] - [ 0.0000210700000000, 0.0016311100000000, -0.0007823200000000 ] - [ -0.0002642800000000, 0.0004882600000000, 0.0004474700000000 ] - [ 0.0002902200000000, 0.0005717500000000, 0.0003875500000000 ] - [ -0.0002734300000000, 0.0002966700000000, 0.0005345600000000 ] - [ 0.0003260400000000, 0.0003513900000000, 0.0003746200000000 ] - [ -0.0020278300000000, 0.0046619600000000, -0.0115520900000000 ] - [ -0.0009910000000000, 0.0004557000000000, -0.0003007900000000 ] - [ -0.0011422300000000, 0.0048651200000000, 0.0015597100000000 ] - [ -0.0010494900000000, 0.0018900900000000, -0.0000664100000000 ] - [ 0.0010060300000000, -0.0009619400000000, 0.0001174100000000 ] - [ 0.0010386100000000, -0.0031844700000000, -0.0049961000000000 ] - [ 0.0010058400000000, 0.0024505800000000, -0.0000096600000000 ] - [ 0.0010720500000000, 0.0033057200000000, 0.0003504000000000 ] - [ 0.0071343400000000, -0.0006086100000000, 0.0019205200000000 ] - [ -0.0075966300000000, 0.0015747000000000, 0.0046552400000000 ] - [ -0.0001014400000000, 0.0018935100000000, -0.0004604100000000 ] - [ 0.0025863400000000, 0.0028323300000000, -0.0005811700000000 ] - [ -0.0053957600000000, -0.0057935200000000, 0.0041399400000000 ] - [ 0.0033648500000000, -0.0054411100000000, 0.0026221200000000 ] - [ -0.0008146800000000, 0.0014404200000000, -0.0002915300000000 ] - [ -0.0013378500000000, 0.0014683900000000, -0.0001973900000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022117900000000, -0.0023615200000000, 0.0045001000000000 ] - [ 0.0004687700000000, -0.0013056300000000, 0.0006816600000000 ] - [ 0.0005464000000000, 0.0009968200000000, 0.0004646300000000 ] - [ 0.0008933300000000, 0.0008437400000000, 0.0010257200000000 ] - [ -0.0009154500000000, -0.0013484300000000, -0.0014194200000000 ] - [ 0.0004638000000000, -0.0007841900000000, 0.0013253200000000 ] - [ -0.0008433100000000, 0.0008365200000000, -0.0008863300000000 ] - [ -0.0010166200000000, 0.0008954200000000, -0.0014284200000000 ] - [ 0.0007544700000000, -0.0105626400000000, -0.0014567400000000 ] - [ 0.0026965500000000, -0.0015857200000000, -0.0007535700000000 ] - [ 0.0003910600000000, 0.0027938200000000, -0.0005960800000000 ] - [ -0.0012498900000000, 0.0013627500000000, -0.0008374400000000 ] - [ 0.0034462400000000, -0.0004676600000000, 0.0013546400000000 ] - [ 0.0034351700000000, -0.0089996700000000, 0.0030865900000000 ] - [ 0.0003564300000000, 0.0013637300000000, 0.0009613500000000 ] - [ 0.0016302900000000, 0.0024166600000000, 0.0015486600000000 ] - [ -0.0012436100000000, -0.0016903900000000, 0.0030089000000000 ] - [ 0.0012954300000000, -0.0012297400000000, -0.0003315600000000 ] - [ 0.0006947400000000, 0.0013119400000000, -0.0010482300000000 ] - [ 0.0004978900000000, 0.0007242500000000, -0.0004774200000000 ] - [ -0.0005808100000000, -0.0016078600000000, 0.0004972100000000 ] - [ -0.0025028300000000, -0.0019772100000000, 0.0023648400000000 ] - [ -0.0006224800000000, 0.0008118300000000, 0.0003294300000000 ] - [ -0.0003969600000000, 0.0011261100000000, 0.0001187900000000 ] - [ -0.0041345500000000, -0.0000692300000000, -0.0002936400000000 ] - [ 0.0040908200000000, -0.0023369600000000, -0.0022413500000000 ] - [ -0.0003588500000000, 0.0014407900000000, 0.0005599100000000 ] - [ -0.0023160500000000, 0.0033395900000000, 0.0011637500000000 ] - [ -0.0013055900000000, -0.0080187500000000, 0.0014479100000000 ] - [ -0.0028611400000000, -0.0016477700000000, -0.0008421200000000 ] - [ 0.0003184800000000, 0.0024516100000000, -0.0001513000000000 ] - [ 0.0012419600000000, 0.0016033400000000, -0.0003834900000000 ] - [ -0.0004356300000000, -0.0063281900000000, 0.0040663800000000 ] - [ -0.0016714700000000, -0.0012149700000000, 0.0011725600000000 ] - [ -0.0011808400000000, 0.0029371200000000, -0.0007984500000000 ] - [ -0.0006029700000000, 0.0008987300000000, 0.0005447200000000 ] - [ 0.0006218600000000, -0.0013232300000000, -0.0006472300000000 ] - [ 0.0016057500000000, -0.0063093400000000, 0.0006717300000000 ] - [ 0.0009965300000000, 0.0009279700000000, -0.0005622300000000 ] - [ 0.0007155400000000, 0.0020318400000000, -0.0012720500000000 ] - [ -0.0013449300000000, -0.0004529300000000, -0.0039208700000000 ] - [ 0.0033979600000000, -0.0010882800000000, -0.0036332200000000 ] - [ 0.0016898600000000, 0.0015149700000000, -0.0005535600000000 ] - [ 0.0005318900000000, 0.0013988800000000, -0.0004898600000000 ] - [ 0.0007313300000000, -0.0012013200000000, -0.0017453800000000 ] - [ -0.0024021700000000, -0.0017057400000000, -0.0027340100000000 ] - [ -0.0012041500000000, 0.0015178400000000, 0.0011430800000000 ] - [ -0.0008798200000000, 0.0014221900000000, 0.0012199400000000 ] - [ -0.0010459900000000, 0.0028894200000000, 0.0014270400000000 ] - [ 0.0010970600000000, 0.0025844200000000, 0.0009062300000000 ] - [ 0.0017254500000000, 0.0034275200000000, -0.0009266100000000 ] - [ -0.0016626100000000, 0.0039878700000000, -0.0012309200000000 ] - [ -0.0013465400000000, -0.0056010700000000, -0.0012172400000000 ] - [ 0.0013965900000000, -0.0089245100000000, -0.0012863100000000 ] - [ 0.0000211900000000, 0.0039483300000000, -0.0000123200000000 ] - [ -0.0003697800000000, 0.0043871100000000, 0.0000052300000000 ] - [ -0.0003775600000000, -0.0008217200000000, -0.0002247400000000 ] - [ -0.0001857100000000, -0.0001746700000000, -0.0019563400000000 ] - [ -0.0001630300000000, -0.0015839900000000, -0.0001544700000000 ] - [ -0.0004828000000000, -0.0000037200000000, 0.0017101800000000 ] - [ -0.0002363500000000, -0.0132050000000000, 0.0017961000000000 ] - [ 0.0001766700000000, -0.0037920000000000, 0.0000323400000000 ] - [ 0.0003581000000000, 0.0013574800000000, 0.0000744400000000 ] - [ 0.0003297400000000, 0.0001051700000000, 0.0002570400000000 ] - [ -0.0000114000000000, 0.0065741000000000, -0.0219092100000000 ] - [ -0.0001158300000000, 0.0033487400000000, -0.0004941500000000 ] - [ -0.0002001000000000, -0.0023418800000000, 0.0007463100000000 ] - [ -0.0003452000000000, -0.0012101100000000, -0.0006308800000000 ] - [ 0.0005525000000000, 0.0013512000000000, 0.0008874300000000 ] - [ 0.0013184100000000, -0.0015705800000000, -0.0061237400000000 ] - [ 0.0000989100000000, -0.0007620600000000, 0.0005712400000000 ] - [ 0.0002254700000000, -0.0015450100000000, 0.0014030600000000 ] - [ 0.0123954400000000, 0.0039965600000000, 0.0080585300000000 ] - [ -0.0151829100000000, 0.0058112200000000, 0.0079951200000000 ] - [ -0.0009693800000000, -0.0031021500000000, 0.0001528100000000 ] - [ 0.0015489900000000, -0.0034974100000000, -0.0000021300000000 ] - [ -0.0070175100000000, -0.0035775600000000, 0.0030365500000000 ] - [ 0.0088267600000000, -0.0024986500000000, 0.0061279800000000 ] - [ 0.0004492900000000, -0.0029556300000000, -0.0009630600000000 ] - [ -0.0011691100000000, -0.0026089200000000, -0.0014066600000000 ] - [ -0.0084572300000000, 0.0881030500000000, -0.0025212900000000 ] - [ 0.0000520100000000, 0.0035172600000000, -0.0002709600000000 ] - [ 0.0000613100000000, -0.0028815000000000, 0.0007110300000000 ] - [ 0.0000376700000000, -0.0014687300000000, 0.0007386300000000 ] - [ -0.0001509500000000, -0.0004800100000000, -0.0013568200000000 ] - [ 0.0009755400000000, -0.0142763100000000, -0.0064798100000000 ] - [ 0.0001405600000000, -0.0004749000000000, -0.0009978800000000 ] - [ -0.0014161700000000, -0.0144433500000000, 0.0045380000000000 ] - [ -0.0006225900000000, 0.0030278200000000, -0.0000481700000000 ] - [ 0.0006486700000000, 0.0030905900000000, -0.0001729300000000 ] - [ -0.0000305100000000, -0.0020829300000000, -0.0006897000000000 ] - [ -0.0001161500000000, -0.0021839300000000, -0.0006116700000000 ] - [ 0.0003595900000000, -0.0010340200000000, 0.0009458900000000 ] - [ -0.0001910600000000, -0.0011206000000000, 0.0010073200000000 ] - [ 0.0003716700000000, -0.0008589800000000, 0.0008610900000000 ] - [ -0.0002306400000000, -0.0009114900000000, 0.0010179300000000 ] - [ -0.0000985100000000, -0.0027364600000000, 0.0113466400000000 ] - [ -0.0011312000000000, 0.0014724100000000, 0.0001902500000000 ] - [ -0.0009802100000000, -0.0029284100000000, -0.0016804800000000 ] - [ -0.0010695800000000, 0.0000500800000000, -0.0000433600000000 ] - [ 0.0011162300000000, 0.0029033200000000, 0.0000004400000000 ] - [ 0.0010755600000000, 0.0051455200000000, 0.0050926600000000 ] - [ 0.0011133700000000, -0.0005149500000000, 0.0001199600000000 ] - [ 0.0010485900000000, -0.0013713700000000, -0.0002349300000000 ] - [ -0.0050374400000000, -0.0013187100000000, -0.0018204100000000 ] - [ 0.0097789700000000, -0.0034919000000000, -0.0045745700000000 ] - [ 0.0022137800000000, -0.0038326800000000, 0.0005687200000000 ] - [ -0.0004559100000000, -0.0047663600000000, 0.0006857600000000 ] - [ 0.0032886400000000, 0.0038211300000000, -0.0042543400000000 ] - [ -0.0055002200000000, 0.0034784600000000, -0.0027420700000000 ] - [ -0.0013093500000000, -0.0033740000000000, 0.0001835000000000 ] - [ -0.0007774100000000, -0.0034016300000000, 0.0000888000000000 ]- atom: 81 displacement: [ -0.0046467129670797, 0.0000000000000000, 0.0088548324999163 ] forces: - [ -0.0028924600000000, -0.0032002700000000, -0.0018869900000000 ] - [ 0.0020009000000000, -0.0006281500000000, -0.0009189300000000 ] - [ 0.0002566400000000, -0.0000504100000000, 0.0007265000000000 ] - [ 0.0011274800000000, -0.0000978300000000, 0.0003342600000000 ] - [ -0.0002194200000000, 0.0004690800000000, -0.0038603200000000 ] - [ -0.0027495000000000, -0.0008115500000000, -0.0048883200000000 ] - [ -0.0005945100000000, -0.0002779400000000, -0.0016814000000000 ] - [ -0.0013217700000000, 0.0000751200000000, -0.0014777300000000 ] - [ -0.0052330500000000, 0.0024956300000000, 0.0048689900000000 ] - [ 0.0031810000000000, 0.0024519000000000, 0.0013537300000000 ] - [ -0.0008742700000000, 0.0001932500000000, 0.0000133800000000 ] - [ -0.0003514300000000, 0.0001581800000000, -0.0005416700000000 ] - [ 0.0057734600000000, 0.0009650700000000, 0.0018716500000000 ] - [ -0.0009353100000000, -0.0004781000000000, 0.0074886800000000 ] - [ 0.0013014700000000, -0.0000196200000000, 0.0012782500000000 ] - [ 0.0003534000000000, 0.0001376700000000, 0.0016504700000000 ] - [ 0.0024040600000000, -0.0046027700000000, -0.0032511600000000 ] - [ 0.0007800500000000, -0.0004344300000000, -0.0008942600000000 ] - [ 0.0007594200000000, 0.0006780600000000, -0.0009302800000000 ] - [ 0.0008225100000000, -0.0004094100000000, -0.0007448000000000 ] - [ -0.0015354100000000, -0.0000082100000000, -0.0010634500000000 ] - [ 0.0017238000000000, -0.0007984100000000, -0.0041980600000000 ] - [ -0.0007556600000000, -0.0003061200000000, 0.0001497900000000 ] - [ -0.0004753900000000, 0.0001056400000000, -0.0000863000000000 ] - [ 0.0004090100000000, 0.0000602600000000, 0.0009915600000000 ] - [ -0.0020023900000000, 0.0053118100000000, 0.0053469800000000 ] - [ -0.0007048900000000, 0.0004242200000000, 0.0008833600000000 ] - [ -0.0009397900000000, -0.0003190900000000, 0.0014108400000000 ] - [ -0.0048481700000000, -0.0018204600000000, 0.0077342200000000 ] - [ -0.0000375200000000, -0.0001320300000000, 0.0004615100000000 ] - [ 0.0007211400000000, -0.0001517900000000, -0.0001451900000000 ] - [ 0.0005928300000000, 0.0002561000000000, -0.0001826100000000 ] - [ -0.0052564300000000, -0.0042696300000000, 0.0072578200000000 ] - [ 0.0004190000000000, -0.0005438900000000, 0.0007950900000000 ] - [ -0.0017409200000000, 0.0003542700000000, 0.0015745400000000 ] - [ -0.0004063100000000, 0.0001756700000000, 0.0005928300000000 ] - [ 0.0024224600000000, -0.0007238900000000, -0.0014084200000000 ] - [ -0.0020582000000000, -0.0017336300000000, 0.0020328800000000 ] - [ 0.0012402700000000, -0.0000455200000000, -0.0009219500000000 ] - [ 0.0006738700000000, 0.0004254500000000, -0.0006163800000000 ] - [ -0.0001974600000000, 0.0003123500000000, 0.0009836000000000 ] - [ 0.0032293900000000, 0.0031854400000000, -0.0036469300000000 ] - [ 0.0004466100000000, -0.0002671700000000, -0.0005113600000000 ] - [ 0.0013439700000000, -0.0004615900000000, -0.0010262100000000 ] - [ 0.0024165400000000, 0.0002321800000000, -0.0043437800000000 ] - [ -0.0027826400000000, 0.0009458300000000, 0.0001869800000000 ] - [ -0.0006702300000000, -0.0001189300000000, 0.0002309000000000 ] - [ -0.0012169800000000, 0.0000537000000000, 0.0007726100000000 ] - [ 0.0008649700000000, -0.0005757800000000, -0.0000688000000000 ] - [ -0.0004404600000000, 0.0009467100000000, 0.0009218200000000 ] - [ 0.0022203800000000, 0.0059942800000000, -0.0015638600000000 ] - [ -0.0002815200000000, 0.0022808900000000, -0.0001077600000000 ] - [ 0.0000069200000000, 0.0018504200000000, 0.0030609700000000 ] - [ 0.0040614400000000, 0.0017102200000000, 0.0003175400000000 ] - [ -0.0002929600000000, 0.0014493200000000, -0.0000170100000000 ] - [ -0.0001944200000000, 0.0018589400000000, -0.0001077800000000 ] - [ 0.0000350300000000, -0.0016190300000000, -0.0009994800000000 ] - [ -0.0006130100000000, 0.0006555000000000, -0.0010937500000000 ] - [ -0.0003542100000000, -0.0013863700000000, -0.0006339200000000 ] - [ 0.0004867500000000, -0.0049480800000000, -0.0019915500000000 ] - [ -0.0018958700000000, -0.0015473700000000, 0.0060617200000000 ] - [ 0.0014380800000000, -0.0014619000000000, -0.0005913500000000 ] - [ 0.0001224400000000, -0.0017012600000000, 0.0002714800000000 ] - [ 0.0003395900000000, -0.0015008400000000, 0.0000748000000000 ] - [ 0.0062224800000000, 0.0198309000000000, 0.0155050700000000 ] - [ -0.0012560400000000, 0.0010938800000000, 0.0004378300000000 ] - [ 0.0004589300000000, 0.0000929200000000, -0.0006894700000000 ] - [ -0.0005244300000000, 0.0005702300000000, -0.0001675200000000 ] - [ 0.0006783300000000, 0.0006349900000000, 0.0027478400000000 ] - [ -0.0009329400000000, 0.0057687300000000, 0.0114422700000000 ] - [ 0.0001003600000000, 0.0006431200000000, 0.0012298800000000 ] - [ 0.0006503100000000, -0.0007875600000000, 0.0011255000000000 ] - [ -0.0017226200000000, -0.0003007200000000, -0.0036155400000000 ] - [ -0.0136025800000000, -0.0141605400000000, 0.0031198300000000 ] - [ 0.0004016100000000, -0.0005311700000000, -0.0000215300000000 ] - [ -0.0001790200000000, -0.0003447300000000, 0.0003364800000000 ] - [ -0.0125030300000000, -0.0072034700000000, 0.0060213100000000 ] - [ 0.0023207300000000, -0.0016376200000000, 0.0000947300000000 ] - [ -0.0008589200000000, 0.0006133200000000, -0.0006937500000000 ] - [ -0.0000614700000000, -0.0003744100000000, -0.0010946300000000 ] - [ 0.0315330800000000, -0.0007914500000000, -0.0762902600000000 ] - [ -0.0028545200000000, 0.0011367200000000, -0.0009946400000000 ] - [ 0.0003458300000000, 0.0002694300000000, -0.0000629800000000 ] - [ -0.0001860100000000, 0.0002350800000000, 0.0004187200000000 ] - [ -0.0009435000000000, -0.0000769800000000, -0.0014095800000000 ] - [ 0.0021461300000000, 0.0054951100000000, -0.0044445500000000 ] - [ -0.0009499700000000, -0.0002606100000000, -0.0014079100000000 ] - [ 0.0020672400000000, -0.0053455000000000, -0.0044883100000000 ] - [ 0.0027954400000000, -0.0011171400000000, 0.0007397300000000 ] - [ -0.0042100300000000, -0.0004032700000000, 0.0068929800000000 ] - [ 0.0002042200000000, -0.0002751000000000, -0.0004314900000000 ] - [ -0.0003545300000000, -0.0003851800000000, -0.0000354000000000 ] - [ -0.0010771500000000, -0.0002062800000000, 0.0034634100000000 ] - [ 0.0010228600000000, 0.0001088400000000, 0.0018270400000000 ] - [ -0.0011747400000000, -0.0002790700000000, 0.0029105600000000 ] - [ 0.0011411000000000, 0.0001369900000000, 0.0012910900000000 ] - [ 0.0025404900000000, -0.0098120500000000, 0.0056031000000000 ] - [ -0.0025442700000000, 0.0007291100000000, 0.0013808600000000 ] - [ -0.0007932300000000, 0.0031084500000000, 0.0003550600000000 ] - [ -0.0012722500000000, 0.0011892300000000, 0.0002974700000000 ] - [ 0.0003824500000000, 0.0012659100000000, 0.0028949300000000 ] - [ 0.0034400500000000, -0.0037204100000000, 0.0108475000000000 ] - [ 0.0009926200000000, 0.0008559800000000, 0.0003925700000000 ] - [ 0.0011894800000000, 0.0017215300000000, 0.0002772800000000 ] - [ 0.0019960800000000, -0.0021297700000000, -0.0034750700000000 ] - [ -0.0046912900000000, 0.0076031200000000, -0.0004460000000000 ] - [ 0.0010335600000000, -0.0005507100000000, -0.0004837400000000 ] - [ 0.0003970600000000, -0.0032114300000000, -0.0001046400000000 ] - [ -0.0121595100000000, 0.0054430400000000, 0.0062567100000000 ] - [ 0.0038410300000000, -0.0002234200000000, -0.0024392800000000 ] - [ -0.0012938700000000, -0.0020015300000000, -0.0001185700000000 ] - [ -0.0008578400000000, -0.0011782300000000, -0.0002928800000000 ]- atom: 81 displacement: [ 0.0046467129670797, 0.0000000000000000, -0.0088548324999163 ] forces: - [ 0.0044409100000000, 0.0027860800000000, 0.0038928700000000 ] - [ -0.0004628800000000, 0.0002013600000000, 0.0029246600000000 ] - [ 0.0012869100000000, -0.0003819300000000, 0.0012825800000000 ] - [ 0.0004152300000000, -0.0003336500000000, 0.0016761300000000 ] - [ -0.0013189300000000, -0.0009032100000000, 0.0018499100000000 ] - [ 0.0012006100000000, 0.0003779800000000, 0.0028807800000000 ] - [ -0.0009456100000000, -0.0001508800000000, -0.0003305100000000 ] - [ -0.0002221700000000, -0.0005054800000000, -0.0005326300000000 ] - [ 0.0036486500000000, -0.0020026000000000, -0.0069173600000000 ] - [ -0.0047266600000000, -0.0020390300000000, -0.0033726500000000 ] - [ -0.0006724000000000, 0.0002346600000000, -0.0020235500000000 ] - [ -0.0011885400000000, 0.0002742200000000, -0.0014712400000000 ] - [ -0.0042032500000000, -0.0005274300000000, 0.0001466200000000 ] - [ 0.0024969000000000, 0.0008971500000000, -0.0054895100000000 ] - [ 0.0002447800000000, 0.0004484600000000, 0.0007383100000000 ] - [ 0.0011921300000000, 0.0002959000000000, 0.0003639800000000 ] - [ -0.0009439100000000, 0.0040009000000000, 0.0024462400000000 ] - [ 0.0006585500000000, -0.0001980800000000, 0.0000809700000000 ] - [ 0.0006825900000000, -0.0013126700000000, 0.0001178200000000 ] - [ 0.0006211000000000, -0.0002227200000000, -0.0000685500000000 ] - [ 0.0000964000000000, -0.0006245700000000, 0.0018783200000000 ] - [ -0.0031779800000000, 0.0001514600000000, 0.0049977800000000 ] - [ -0.0006862100000000, -0.0003250900000000, 0.0006606800000000 ] - [ -0.0009692300000000, -0.0007344500000000, 0.0008965900000000 ] - [ -0.0018769200000000, 0.0005775100000000, -0.0001790200000000 ] - [ 0.0006642500000000, -0.0045955700000000, -0.0046102000000000 ] - [ -0.0007432600000000, 0.0002089400000000, -0.0000697300000000 ] - [ -0.0005009100000000, 0.0009494100000000, -0.0006022700000000 ] - [ 0.0057448800000000, 0.0020051100000000, -0.0080104400000000 ] - [ 0.0015063400000000, 0.0007693400000000, -0.0012711500000000 ] - [ 0.0007221300000000, 0.0007846900000000, -0.0006640100000000 ] - [ 0.0008503900000000, 0.0003744000000000, -0.0006257300000000 ] - [ 0.0032991600000000, 0.0039024200000000, -0.0058750300000000 ] - [ -0.0023752200000000, 0.0002279100000000, 0.0006862600000000 ] - [ -0.0002070200000000, -0.0006659600000000, -0.0000981900000000 ] - [ -0.0015439900000000, -0.0004907000000000, 0.0008892300000000 ] - [ -0.0004563900000000, 0.0004046800000000, -0.0000734300000000 ] - [ 0.0040460300000000, 0.0016215000000000, -0.0031224400000000 ] - [ 0.0007115800000000, -0.0002708400000000, -0.0005634000000000 ] - [ 0.0012750000000000, -0.0007404800000000, -0.0008628000000000 ] - [ 0.0021495400000000, 0.0000039900000000, -0.0024884600000000 ] - [ -0.0012807900000000, -0.0028826000000000, 0.0021451600000000 ] - [ 0.0015021900000000, 0.0005815800000000, -0.0009744900000000 ] - [ 0.0006071300000000, 0.0007827500000000, -0.0004617500000000 ] - [ -0.0043571100000000, 0.0000963600000000, 0.0058247300000000 ] - [ 0.0008301600000000, -0.0006250600000000, 0.0013166900000000 ] - [ -0.0012800900000000, 0.0004325800000000, 0.0012517400000000 ] - [ -0.0007333200000000, 0.0002620700000000, 0.0007114200000000 ] - [ -0.0004048300000000, 0.0036366500000000, 0.0004771100000000 ] - [ 0.0009032600000000, 0.0021301400000000, -0.0005191500000000 ] - [ -0.0017567400000000, -0.0029076300000000, 0.0019605100000000 ] - [ 0.0007588400000000, 0.0007742300000000, 0.0005219700000000 ] - [ -0.0005026000000000, 0.0012188300000000, -0.0034705400000000 ] - [ -0.0042611300000000, 0.0013874000000000, -0.0009131500000000 ] - [ -0.0001701900000000, 0.0016283900000000, -0.0003839100000000 ] - [ -0.0002670000000000, 0.0012192300000000, -0.0002945500000000 ] - [ -0.0004926300000000, -0.0014530900000000, 0.0006002500000000 ] - [ 0.0001444300000000, -0.0037172400000000, 0.0006961000000000 ] - [ -0.0001046900000000, -0.0016948500000000, 0.0002344300000000 ] - [ -0.0009537400000000, 0.0018678000000000, 0.0015948000000000 ] - [ 0.0023416700000000, -0.0015664700000000, -0.0064081300000000 ] - [ -0.0009824300000000, -0.0016149000000000, 0.0009871500000000 ] - [ 0.0003408800000000, -0.0013729600000000, 0.0001277000000000 ] - [ 0.0001223900000000, -0.0015726400000000, 0.0003252100000000 ] - [ -0.0068016300000000, -0.0187007600000000, -0.0169556100000000 ] - [ 0.0008200200000000, 0.0002513600000000, -0.0017499700000000 ] - [ -0.0009109900000000, 0.0012492300000000, -0.0006218900000000 ] - [ 0.0000775000000000, 0.0007691900000000, -0.0011481300000000 ] - [ -0.0002415700000000, 0.0007102800000000, -0.0014309400000000 ] - [ 0.0014111000000000, -0.0043882800000000, -0.0100845200000000 ] - [ 0.0003454000000000, 0.0006948200000000, 0.0000872000000000 ] - [ -0.0001963600000000, 0.0021222600000000, 0.0001903700000000 ] - [ 0.0022349000000000, -0.0010524300000000, 0.0049707700000000 ] - [ 0.0141396600000000, 0.0129558300000000, -0.0017733700000000 ] - [ 0.0000501900000000, -0.0008094400000000, 0.0013375300000000 ] - [ 0.0006245100000000, -0.0009984000000000, 0.0009864400000000 ] - [ 0.0119710900000000, 0.0057897300000000, -0.0072839800000000 ] - [ -0.0028157100000000, 0.0003039800000000, -0.0014601600000000 ] - [ 0.0004111000000000, -0.0019492000000000, -0.0006283100000000 ] - [ -0.0003900200000000, -0.0009662500000000, -0.0002257100000000 ] - [ -0.0311572500000000, 0.0015745400000000, 0.0779261300000000 ] - [ 0.0029556300000000, -0.0005780400000000, 0.0023819600000000 ] - [ -0.0002487700000000, 0.0002839000000000, 0.0014544100000000 ] - [ 0.0002830500000000, 0.0003198700000000, 0.0009727000000000 ] - [ 0.0008474200000000, 0.0006319800000000, 0.0000120900000000 ] - [ -0.0022356200000000, -0.0049699400000000, 0.0030128500000000 ] - [ 0.0008451600000000, 0.0008119300000000, 0.0000159800000000 ] - [ -0.0021347000000000, 0.0059238500000000, 0.0030634500000000 ] - [ -0.0028965000000000, 0.0005628800000000, -0.0021272900000000 ] - [ 0.0041368400000000, -0.0001481500000000, -0.0083125000000000 ] - [ -0.0003011500000000, -0.0002791800000000, -0.0009599800000000 ] - [ 0.0002568900000000, -0.0001694900000000, -0.0013542800000000 ] - [ 0.0011761500000000, -0.0003572900000000, -0.0020710200000000 ] - [ -0.0009257700000000, -0.0006631400000000, -0.0004375000000000 ] - [ 0.0012729200000000, -0.0002682100000000, -0.0015158100000000 ] - [ -0.0010445000000000, -0.0006907900000000, 0.0001037800000000 ] - [ -0.0046952600000000, 0.0118340900000000, -0.0057172400000000 ] - [ 0.0004315300000000, 0.0012086200000000, -0.0014855900000000 ] - [ -0.0013310900000000, -0.0011688400000000, -0.0004589800000000 ] - [ -0.0008439800000000, 0.0007444900000000, -0.0004062700000000 ] - [ 0.0017234100000000, 0.0006700700000000, -0.0027847500000000 ] - [ -0.0012791700000000, 0.0056084100000000, -0.0106456500000000 ] - [ 0.0011248800000000, 0.0010817900000000, -0.0002816700000000 ] - [ 0.0009313500000000, 0.0002156300000000, -0.0001680100000000 ] - [ 0.0001454900000000, 0.0002073200000000, 0.0035770800000000 ] - [ 0.0068287600000000, -0.0095925700000000, 0.0005890600000000 ] - [ 0.0010896400000000, -0.0013975700000000, 0.0005963800000000 ] - [ 0.0017190100000000, 0.0012690300000000, 0.0002185100000000 ] - [ 0.0099331200000000, -0.0073070800000000, -0.0063290100000000 ] - [ -0.0059861100000000, -0.0017301900000000, 0.0022974900000000 ] - [ -0.0008252100000000, 0.0000603100000000, 0.0000059000000000 ] - [ -0.0012616000000000, -0.0007534200000000, 0.0001813900000000 ]- atom: 97 displacement: [ 0.0099999984237349, 0.0000000000000000, 0.0000056147395312 ] forces: - [ 0.0020273800000000, -0.0005923400000000, 0.0013375300000000 ] - [ -0.0004382300000000, 0.0003949100000000, 0.0008996000000000 ] - [ 0.0039728600000000, 0.0052921500000000, -0.0000973400000000 ] - [ -0.0014463200000000, -0.0014937600000000, 0.0010342000000000 ] - [ 0.0056786900000000, 0.0004160800000000, 0.0021557500000000 ] - [ -0.0034431100000000, -0.0003565300000000, -0.0025454100000000 ] - [ -0.0004235200000000, -0.0003515800000000, -0.0008111000000000 ] - [ -0.0011102500000000, -0.0000996400000000, -0.0011858400000000 ] - [ 0.0011753400000000, -0.0015843300000000, 0.0084958500000000 ] - [ -0.0052008100000000, 0.0006975900000000, -0.0045914000000000 ] - [ -0.0004594100000000, 0.0003238000000000, -0.0008253100000000 ] - [ -0.0011203700000000, 0.0000574600000000, -0.0012493400000000 ] - [ 0.0006777300000000, -0.0000950500000000, 0.0016967100000000 ] - [ 0.0008428800000000, 0.0004975400000000, 0.0003356100000000 ] - [ 0.0007532600000000, 0.0004642000000000, 0.0018666100000000 ] - [ 0.0008671500000000, -0.0001745600000000, -0.0000233500000000 ] - [ 0.0017965800000000, -0.0000764900000000, -0.0005298600000000 ] - [ -0.0003010700000000, -0.0007810900000000, -0.0003508900000000 ] - [ 0.0076006300000000, -0.0033944900000000, -0.0009565500000000 ] - [ -0.0021577900000000, 0.0011901500000000, -0.0003325700000000 ] - [ 0.0013441300000000, -0.0019119100000000, -0.0053513600000000 ] - [ -0.0024163800000000, -0.0000151700000000, 0.0019279200000000 ] - [ -0.0005133800000000, -0.0000756800000000, 0.0002094700000000 ] - [ -0.0009817600000000, -0.0004942300000000, 0.0006096700000000 ] - [ -0.0064223000000000, 0.0007409200000000, 0.0038949000000000 ] - [ 0.0052303700000000, 0.0002663700000000, -0.0002957700000000 ] - [ -0.0010069600000000, 0.0003817700000000, 0.0005290400000000 ] - [ -0.0004077300000000, 0.0002281900000000, 0.0002466900000000 ] - [ 0.0010476200000000, 0.0000404200000000, 0.0000223800000000 ] - [ 0.0004775900000000, 0.0003981800000000, -0.0008891000000000 ] - [ 0.0008444700000000, 0.0003079200000000, 0.0000420000000000 ] - [ 0.0005378800000000, 0.0003077900000000, -0.0008132200000000 ] - [ -0.0002690500000000, -0.0000169000000000, 0.0007372700000000 ] - [ -0.0017445600000000, -0.0001214200000000, 0.0007011200000000 ] - [ 0.0055099200000000, 0.0008430500000000, 0.0002883700000000 ] - [ -0.0031084800000000, -0.0005174200000000, 0.0007898800000000 ] - [ 0.0024605700000000, -0.0001177500000000, 0.0002021200000000 ] - [ 0.0011979300000000, -0.0000142000000000, -0.0014206000000000 ] - [ 0.0010522300000000, -0.0001274000000000, -0.0007474700000000 ] - [ 0.0009172300000000, -0.0001841800000000, -0.0007427300000000 ] - [ 0.0135350300000000, 0.0007313600000000, 0.0000812200000000 ] - [ -0.0112753200000000, 0.0014495500000000, -0.0023772500000000 ] - [ 0.0011446800000000, 0.0002464800000000, -0.0007795900000000 ] - [ 0.0008192200000000, -0.0000032800000000, -0.0006998500000000 ] - [ -0.0008601300000000, 0.0007824900000000, 0.0019302500000000 ] - [ -0.0013059400000000, -0.0004299700000000, -0.0003564500000000 ] - [ -0.0007588500000000, -0.0002958700000000, 0.0021453300000000 ] - [ -0.0014421600000000, 0.0006584000000000, -0.0004084600000000 ] - [ 0.0002633400000000, 0.0019594200000000, 0.0021657900000000 ] - [ -0.0001564500000000, 0.0013700700000000, -0.0016639200000000 ] - [ 0.0002611700000000, 0.0015169500000000, 0.0004785800000000 ] - [ 0.0001889200000000, 0.0014975000000000, -0.0000624800000000 ] - [ -0.0024475300000000, -0.0039296600000000, 0.0019612400000000 ] - [ -0.0012070800000000, 0.0067890200000000, -0.0015353100000000 ] - [ -0.0003187500000000, 0.0029333600000000, -0.0000133000000000 ] - [ -0.0002079700000000, -0.0000845000000000, -0.0004701000000000 ] - [ -0.0000944900000000, -0.0016234500000000, -0.0002177800000000 ] - [ -0.0003725800000000, -0.0014909700000000, -0.0001707000000000 ] - [ 0.0024108000000000, -0.0016942800000000, -0.0010644000000000 ] - [ -0.0013467800000000, -0.0014542600000000, 0.0000037600000000 ] - [ 0.0052934900000000, -0.0036192700000000, -0.0000578600000000 ] - [ -0.0019834000000000, -0.0014241800000000, 0.0002624000000000 ] - [ 0.0022881800000000, -0.0020574200000000, -0.0002161000000000 ] - [ -0.0006117200000000, -0.0015824000000000, 0.0002753600000000 ] - [ -0.0017039700000000, 0.0006951800000000, -0.0008498600000000 ] - [ 0.0015434100000000, 0.0006935200000000, -0.0005451200000000 ] - [ -0.0131231700000000, 0.0000946400000000, 0.0006778300000000 ] - [ 0.0029962400000000, 0.0006478400000000, -0.0009490600000000 ] - [ -0.0103332600000000, 0.0010522500000000, 0.0007294800000000 ] - [ 0.0029437800000000, 0.0006843000000000, 0.0012473600000000 ] - [ -0.0002487600000000, 0.0006490800000000, 0.0005682700000000 ] - [ 0.0006326100000000, 0.0007035400000000, 0.0007350800000000 ] - [ 0.0171742300000000, 0.0081949000000000, -0.0164984600000000 ] - [ 0.0144346100000000, -0.0087041600000000, 0.0128244100000000 ] - [ -0.0000011800000000, -0.0012498500000000, 0.0004038400000000 ] - [ 0.0004392600000000, 0.0000466400000000, 0.0009256500000000 ] - [ -0.0003078000000000, -0.0005937900000000, -0.0017414600000000 ] - [ -0.0000508300000000, -0.0006238100000000, 0.0003704800000000 ] - [ -0.0006002600000000, -0.0010229100000000, -0.0019772500000000 ] - [ 0.0002686100000000, -0.0004391700000000, 0.0007286700000000 ] - [ -0.0056763400000000, -0.0006803100000000, 0.0017523200000000 ] - [ 0.0027734700000000, 0.0003435500000000, 0.0004545400000000 ] - [ -0.0005738400000000, 0.0001939300000000, 0.0006715500000000 ] - [ 0.0006205900000000, 0.0002886500000000, 0.0007574100000000 ] - [ 0.0017196400000000, 0.0003326000000000, -0.0005162600000000 ] - [ -0.0046429600000000, 0.0002969600000000, -0.0004576700000000 ] - [ 0.0002180600000000, 0.0003294500000000, -0.0006303600000000 ] - [ -0.0003194600000000, 0.0002652500000000, -0.0006954300000000 ] - [ 0.0039612200000000, 0.0057816400000000, 0.0024391500000000 ] - [ 0.0042828100000000, -0.0089918500000000, -0.0049417200000000 ] - [ 0.0005805600000000, -0.0014314100000000, -0.0004012100000000 ] - [ 0.0003406400000000, 0.0012427700000000, -0.0012353300000000 ] - [ 0.0000083400000000, -0.0005236100000000, 0.0004134100000000 ] - [ 0.0000879100000000, 0.0000041100000000, 0.0009447300000000 ] - [ 0.0065474100000000, 0.0040798700000000, -0.0084026700000000 ] - [ 0.0061233800000000, -0.0046873800000000, 0.0093964400000000 ] - [ -0.0632728900000000, 0.0018520600000000, 0.0001530300000000 ] - [ 0.0065296800000000, 0.0011396900000000, -0.0000472400000000 ] - [ -0.0015548000000000, 0.0010403300000000, -0.0001066700000000 ] - [ -0.0005689800000000, 0.0009765600000000, -0.0000359000000000 ] - [ -0.0001151200000000, 0.0012270800000000, 0.0000991000000000 ] - [ 0.0016491500000000, 0.0008014900000000, -0.0000043100000000 ] - [ -0.0001162500000000, 0.0007244400000000, 0.0001930000000000 ] - [ 0.0016492400000000, 0.0011507600000000, -0.0000228700000000 ] - [ 0.0010341600000000, 0.0007850300000000, -0.0000997400000000 ] - [ 0.0010711400000000, -0.0026685300000000, 0.0002412100000000 ] - [ 0.0051811600000000, -0.0081215300000000, -0.0038334000000000 ] - [ 0.0060509300000000, 0.0069355100000000, 0.0043130000000000 ] - [ -0.0004588500000000, -0.0007085600000000, -0.0035604000000000 ] - [ 0.0000541700000000, -0.0014178300000000, 0.0031150400000000 ] - [ -0.0011409200000000, -0.0008853300000000, -0.0003712700000000 ] - [ -0.0009634100000000, -0.0010011000000000, 0.0002948200000000 ]- atom: 97 displacement: [ -0.0099999984237349, 0.0000000000000000, -0.0000056147395312 ] forces: - [ -0.0005129800000000, 0.0001391000000000, 0.0006617000000000 ] - [ 0.0019868000000000, -0.0008202300000000, 0.0011160000000000 ] - [ -0.0024858000000000, -0.0057243100000000, 0.0021034000000000 ] - [ 0.0029951300000000, 0.0010528300000000, 0.0009829100000000 ] - [ -0.0071621900000000, -0.0008842000000000, -0.0043027400000000 ] - [ 0.0019086900000000, -0.0000705800000000, 0.0005437800000000 ] - [ -0.0011205800000000, -0.0000794100000000, -0.0012047700000000 ] - [ -0.0004333100000000, -0.0003334600000000, -0.0008255300000000 ] - [ -0.0028085700000000, 0.0020222500000000, -0.0105573200000000 ] - [ 0.0036626900000000, -0.0002646100000000, 0.0025513800000000 ] - [ -0.0010891500000000, 0.0001050400000000, -0.0011876300000000 ] - [ -0.0004210700000000, 0.0003735200000000, -0.0007627300000000 ] - [ 0.0008649000000000, 0.0005288600000000, 0.0003101600000000 ] - [ 0.0007061500000000, -0.0000670900000000, 0.0016807400000000 ] - [ 0.0007928000000000, -0.0000364400000000, 0.0001403700000000 ] - [ 0.0006811300000000, 0.0006045800000000, 0.0020387900000000 ] - [ -0.0003327900000000, -0.0005802000000000, -0.0002875500000000 ] - [ 0.0017450300000000, 0.0001551700000000, -0.0004607600000000 ] - [ -0.0060833800000000, 0.0029138900000000, 0.0001068300000000 ] - [ 0.0036139000000000, -0.0018384800000000, -0.0004786800000000 ] - [ -0.0028389000000000, 0.0012814000000000, 0.0061830400000000 ] - [ 0.0009762600000000, -0.0006130800000000, -0.0011061200000000 ] - [ -0.0009339500000000, -0.0005573000000000, 0.0006014100000000 ] - [ -0.0004597300000000, -0.0001389000000000, 0.0002008600000000 ] - [ 0.0049991200000000, -0.0001010300000000, -0.0031015700000000 ] - [ -0.0064312900000000, 0.0003283200000000, 0.0013698600000000 ] - [ -0.0004412300000000, 0.0002512600000000, 0.0002835100000000 ] - [ -0.0010337300000000, 0.0004036300000000, 0.0005667300000000 ] - [ 0.0003947400000000, 0.0005927400000000, -0.0008329200000000 ] - [ 0.0009681900000000, 0.0002371100000000, 0.0000728900000000 ] - [ 0.0006003400000000, 0.0003253200000000, -0.0008524700000000 ] - [ 0.0009042400000000, 0.0003232600000000, 0.0000003700000000 ] - [ -0.0016902400000000, -0.0003270100000000, 0.0007651500000000 ] - [ -0.0002046900000000, -0.0001921800000000, 0.0007838600000000 ] - [ -0.0074815000000000, -0.0011431200000000, 0.0012126700000000 ] - [ 0.0011578100000000, 0.0001941200000000, 0.0006927900000000 ] - [ -0.0005214600000000, -0.0002059000000000, -0.0017112200000000 ] - [ 0.0007514600000000, -0.0003014700000000, -0.0000561500000000 ] - [ 0.0008985700000000, -0.0001927600000000, -0.0007443300000000 ] - [ 0.0010346400000000, -0.0001343600000000, -0.0007413200000000 ] - [ -0.0128587800000000, -0.0005307400000000, -0.0015232300000000 ] - [ 0.0132120300000000, -0.0011192700000000, 0.0008779800000000 ] - [ 0.0008020900000000, 0.0000698600000000, -0.0007066500000000 ] - [ 0.0011354400000000, 0.0003214400000000, -0.0007861100000000 ] - [ -0.0010864900000000, -0.0004664600000000, -0.0004441300000000 ] - [ -0.0006469900000000, 0.0007516900000000, 0.0018480600000000 ] - [ -0.0011885100000000, 0.0006099700000000, -0.0006634200000000 ] - [ -0.0005096400000000, -0.0003463900000000, 0.0019004500000000 ] - [ 0.0002015000000000, 0.0011106800000000, -0.0017661200000000 ] - [ 0.0006157800000000, 0.0016998400000000, 0.0020719300000000 ] - [ 0.0002004500000000, 0.0015524900000000, -0.0000792000000000 ] - [ 0.0002728900000000, 0.0015728800000000, 0.0004632700000000 ] - [ 0.0019975700000000, 0.0070447800000000, -0.0023856000000000 ] - [ 0.0007533500000000, -0.0036866300000000, 0.0011158300000000 ] - [ -0.0001474200000000, 0.0001264900000000, -0.0003871900000000 ] - [ -0.0002488700000000, 0.0031489700000000, 0.0000720200000000 ] - [ -0.0003679700000000, -0.0014500800000000, -0.0001857000000000 ] - [ -0.0000882000000000, -0.0015779500000000, -0.0002283400000000 ] - [ -0.0028894600000000, -0.0013675500000000, 0.0006377000000000 ] - [ 0.0008855800000000, -0.0016175000000000, -0.0003964000000000 ] - [ -0.0048710200000000, 0.0006153500000000, 0.0004561300000000 ] - [ 0.0024468900000000, -0.0016335900000000, 0.0001383600000000 ] - [ -0.0018317900000000, -0.0009962600000000, 0.0006171900000000 ] - [ 0.0010739600000000, -0.0014963700000000, 0.0001241500000000 ] - [ 0.0012627600000000, 0.0007384800000000, -0.0004629400000000 ] - [ -0.0019977200000000, 0.0006323900000000, -0.0007727400000000 ] - [ 0.0127182900000000, 0.0011095000000000, -0.0019859300000000 ] - [ -0.0034533200000000, 0.0007024100000000, -0.0003643600000000 ] - [ 0.0108513200000000, 0.0003044400000000, 0.0006836200000000 ] - [ -0.0024990400000000, 0.0006538700000000, 0.0000568200000000 ] - [ 0.0007010500000000, 0.0006915800000000, 0.0007512600000000 ] - [ -0.0001834600000000, 0.0006353100000000, 0.0005800300000000 ] - [ -0.0169467800000000, -0.0096515800000000, 0.0180429800000000 ] - [ -0.0138827000000000, 0.0073031800000000, -0.0113081900000000 ] - [ 0.0004575500000000, -0.0000845000000000, 0.0009120200000000 ] - [ 0.0000072400000000, -0.0013833200000000, 0.0003897100000000 ] - [ -0.0001401400000000, -0.0007451600000000, 0.0004308100000000 ] - [ -0.0004008700000000, -0.0007166800000000, -0.0016895900000000 ] - [ 0.0001527500000000, -0.0003119900000000, 0.0006652200000000 ] - [ -0.0007190100000000, -0.0008981000000000, -0.0020493700000000 ] - [ 0.0057708600000000, 0.0012630000000000, -0.0004203400000000 ] - [ -0.0026809800000000, 0.0002040200000000, 0.0009505800000000 ] - [ 0.0006682400000000, 0.0003548500000000, 0.0007144300000000 ] - [ -0.0005245900000000, 0.0002695700000000, 0.0006389900000000 ] - [ -0.0018175700000000, 0.0002231100000000, -0.0008607100000000 ] - [ 0.0045548000000000, 0.0002550300000000, -0.0009734800000000 ] - [ -0.0003148500000000, 0.0002225400000000, -0.0007600900000000 ] - [ 0.0002219500000000, 0.0002896600000000, -0.0007023500000000 ] - [ -0.0040737400000000, -0.0063936000000000, -0.0038619600000000 ] - [ -0.0043972100000000, 0.0083777600000000, 0.0035148300000000 ] - [ -0.0006706400000000, 0.0008835600000000, -0.0009930100000000 ] - [ -0.0004491700000000, -0.0017994000000000, -0.0001557600000000 ] - [ 0.0000826500000000, -0.0000297000000000, 0.0009813100000000 ] - [ 0.0000146900000000, -0.0005571400000000, 0.0004497300000000 ] - [ -0.0064406700000000, -0.0046008000000000, 0.0097224700000000 ] - [ -0.0060576000000000, 0.0041804300000000, -0.0080926100000000 ] - [ 0.0623584500000000, 0.0001140600000000, -0.0005894200000000 ] - [ -0.0086449300000000, 0.0007954100000000, -0.0000629400000000 ] - [ -0.0005640700000000, 0.0008987200000000, -0.0000037200000000 ] - [ -0.0015514000000000, 0.0009592200000000, -0.0000740200000000 ] - [ 0.0022408000000000, 0.0007166100000000, 0.0000255100000000 ] - [ 0.0004686800000000, 0.0011300600000000, 0.0001098500000000 ] - [ 0.0022398800000000, 0.0012024500000000, -0.0000738700000000 ] - [ 0.0004686800000000, 0.0007901900000000, 0.0001282600000000 ] - [ 0.0010963200000000, -0.0027322100000000, 0.0002073600000000 ] - [ 0.0010389200000000, 0.0007263900000000, -0.0001344900000000 ] - [ -0.0030813700000000, 0.0062580700000000, 0.0039832100000000 ] - [ -0.0039196600000000, -0.0088125700000000, -0.0041710000000000 ] - [ -0.0016735300000000, -0.0012300500000000, 0.0034690700000000 ] - [ -0.0021745900000000, -0.0005193100000000, -0.0032294000000000 ] - [ -0.0009787100000000, -0.0010491900000000, 0.0002626700000000 ] - [ -0.0011560300000000, -0.0009325300000000, -0.0004048400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032175500000000, -0.0058230200000000, -0.0015145200000000 ] - [ 0.0017232000000000, -0.0011696100000000, 0.0010194500000000 ] - [ 0.0074291400000000, -0.0072443800000000, 0.0058434100000000 ] - [ -0.0006757500000000, -0.0001032900000000, 0.0011696100000000 ] - [ -0.0003953500000000, 0.0069980400000000, -0.0031074800000000 ] - [ -0.0009804000000000, 0.0014212400000000, -0.0011789100000000 ] - [ -0.0006907200000000, -0.0021387200000000, -0.0005190800000000 ] - [ -0.0006091500000000, -0.0015618600000000, -0.0007623600000000 ] - [ -0.0019101000000000, 0.0062077400000000, 0.0011171600000000 ] - [ -0.0004398900000000, 0.0020360100000000, -0.0006717100000000 ] - [ -0.0007092800000000, -0.0017556800000000, -0.0011496300000000 ] - [ -0.0010704400000000, -0.0010924800000000, -0.0012364000000000 ] - [ 0.0005156600000000, -0.0003657500000000, 0.0009787100000000 ] - [ 0.0014823400000000, -0.0008612900000000, 0.0019711900000000 ] - [ 0.0011439600000000, 0.0005720200000000, 0.0009676500000000 ] - [ -0.0000234300000000, 0.0004987900000000, -0.0003231400000000 ] - [ 0.0035990700000000, -0.0070348500000000, -0.0016464200000000 ] - [ 0.0003197900000000, -0.0011112600000000, -0.0004328600000000 ] - [ -0.0035933900000000, -0.0016537200000000, 0.0014541500000000 ] - [ 0.0015600900000000, 0.0003951500000000, -0.0002897500000000 ] - [ -0.0024976200000000, 0.0025477900000000, -0.0038845700000000 ] - [ 0.0001764200000000, 0.0015144800000000, -0.0001030300000000 ] - [ -0.0008425300000000, -0.0022238100000000, 0.0010189900000000 ] - [ -0.0011592600000000, -0.0016727800000000, 0.0007386300000000 ] - [ -0.0018188000000000, 0.0024182400000000, 0.0005586700000000 ] - [ -0.0020315800000000, 0.0089667000000000, -0.0004032300000000 ] - [ -0.0004141400000000, -0.0012404900000000, 0.0002976700000000 ] - [ -0.0005070500000000, -0.0019624600000000, 0.0003486300000000 ] - [ 0.0001420600000000, -0.0004732800000000, 0.0004412200000000 ] - [ 0.0006955700000000, -0.0001221500000000, -0.0004626000000000 ] - [ 0.0011503500000000, 0.0003067700000000, -0.0016161800000000 ] - [ 0.0006516300000000, 0.0004502400000000, -0.0002492900000000 ] - [ -0.0022053700000000, -0.0064200500000000, 0.0039042500000000 ] - [ -0.0007232900000000, -0.0008383300000000, 0.0010033300000000 ] - [ 0.0010319000000000, -0.0043146600000000, -0.0052682400000000 ] - [ -0.0016106100000000, 0.0002926100000000, 0.0004636700000000 ] - [ 0.0008020500000000, 0.0012676800000000, -0.0019700900000000 ] - [ 0.0010288800000000, 0.0016281400000000, 0.0000739000000000 ] - [ 0.0010391600000000, -0.0014114200000000, -0.0007079200000000 ] - [ 0.0009707200000000, -0.0014565400000000, -0.0012453800000000 ] - [ 0.0016916900000000, 0.0083029300000000, -0.0014563000000000 ] - [ 0.0013323700000000, 0.0055853100000000, -0.0012014100000000 ] - [ 0.0007946500000000, -0.0019989200000000, -0.0004649200000000 ] - [ 0.0009184300000000, -0.0019101500000000, -0.0005175000000000 ] - [ -0.0006085700000000, -0.0006281100000000, -0.0002835600000000 ] - [ -0.0012610900000000, -0.0002805700000000, 0.0003681500000000 ] - [ -0.0015835400000000, 0.0001366100000000, 0.0022239600000000 ] - [ -0.0006239500000000, 0.0002375700000000, 0.0012679700000000 ] - [ 0.0003776900000000, 0.0037801800000000, 0.0005214300000000 ] - [ 0.0000964700000000, 0.0033404700000000, 0.0003308000000000 ] - [ 0.0002166500000000, -0.0001857200000000, 0.0001221400000000 ] - [ 0.0004061800000000, -0.0000147600000000, 0.0002092300000000 ] - [ -0.0025701900000000, 0.0027241800000000, 0.0009111200000000 ] - [ 0.0032198300000000, 0.0030839500000000, 0.0019783500000000 ] - [ 0.0006774000000000, -0.0008442900000000, -0.0007679800000000 ] - [ -0.0012927200000000, -0.0010202100000000, -0.0009116300000000 ] - [ -0.0001212500000000, -0.0039047200000000, -0.0005509700000000 ] - [ -0.0000602500000000, -0.0030886400000000, -0.0000795100000000 ] - [ -0.0005063900000000, 0.0031423000000000, 0.0023351200000000 ] - [ -0.0005698000000000, 0.0004010800000000, -0.0004632000000000 ] - [ -0.0001222700000000, 0.0283103500000000, -0.0005516600000000 ] - [ 0.0000515300000000, -0.0009551700000000, 0.0001823800000000 ] - [ -0.0001086800000000, -0.0094798800000000, -0.0001994300000000 ] - [ 0.0003371000000000, -0.0025007700000000, 0.0000224800000000 ] - [ 0.0019542800000000, 0.0235847000000000, 0.0001187900000000 ] - [ -0.0005949900000000, 0.0008401700000000, -0.0010561400000000 ] - [ -0.0028414700000000, 0.0369323300000000, -0.0017466900000000 ] - [ 0.0001300800000000, 0.0012491600000000, -0.0000101000000000 ] - [ 0.0012391800000000, -0.0077476100000000, 0.0057084500000000 ] - [ 0.0001559300000000, -0.0018600000000000, 0.0006370900000000 ] - [ 0.0002589600000000, 0.0033759700000000, 0.0002324200000000 ] - [ 0.0002402800000000, 0.0025417900000000, 0.0006854700000000 ] - [ 0.0073314100000000, -0.0053480100000000, -0.0018783000000000 ] - [ -0.0040124800000000, -0.0064822500000000, -0.0021986800000000 ] - [ -0.0000020700000000, 0.0023442600000000, 0.0007223500000000 ] - [ 0.0005492500000000, 0.0024216000000000, 0.0008091100000000 ] - [ 0.0000062400000000, 0.0010111300000000, -0.0003361900000000 ] - [ -0.0007899100000000, 0.0007155800000000, -0.0010164800000000 ] - [ -0.0005256600000000, -0.0027211400000000, -0.0010087000000000 ] - [ 0.0006272400000000, -0.0021404300000000, -0.0003636000000000 ] - [ -0.0011905000000000, 0.0039867400000000, -0.0121238500000000 ] - [ 0.0001758000000000, -0.0002234400000000, 0.0004932800000000 ] - [ 0.0006417300000000, 0.0041757700000000, 0.0034283200000000 ] - [ -0.0000758300000000, 0.0011945100000000, 0.0008828900000000 ] - [ 0.0000012900000000, -0.0016614800000000, -0.0010081500000000 ] - [ 0.0000167100000000, -0.0039099200000000, 0.0045939500000000 ] - [ -0.0000408000000000, 0.0017607300000000, -0.0005652600000000 ] - [ -0.0001625700000000, 0.0026137600000000, -0.0016016200000000 ] - [ 0.0057903400000000, 0.0000929900000000, 0.0010531100000000 ] - [ -0.0099091200000000, 0.0022664100000000, 0.0037988800000000 ] - [ -0.0022954900000000, 0.0025873900000000, -0.0013960300000000 ] - [ 0.0023694600000000, 0.0035239800000000, -0.0019613300000000 ] - [ -0.0006998900000000, 0.0021283300000000, 0.0014627700000000 ] - [ 0.0007937300000000, 0.0021561300000000, 0.0013264200000000 ] - [ 0.0047906200000000, -0.0051074300000000, -0.0040084000000000 ] - [ -0.0037758600000000, -0.0047592500000000, -0.0021536600000000 ] - [ -0.0003488800000000, -0.0884709300000000, 0.0050354500000000 ] - [ -0.0008842600000000, -0.0011610300000000, 0.0000679000000000 ] - [ -0.0009886300000000, 0.0063887300000000, -0.0000048300000000 ] - [ -0.0010509500000000, 0.0028146800000000, -0.0000784800000000 ] - [ 0.0012958500000000, 0.0025959700000000, 0.0033767600000000 ] - [ 0.0008798300000000, 0.0011463600000000, -0.0000325300000000 ] - [ 0.0008064700000000, 0.0025881100000000, -0.0037168100000000 ] - [ 0.0012244000000000, 0.0011387000000000, 0.0001194600000000 ] - [ 0.0028112800000000, 0.0012780700000000, -0.0007136300000000 ] - [ -0.0006307600000000, 0.0016550200000000, -0.0008924500000000 ] - [ -0.0061478600000000, -0.0014911200000000, 0.0029191800000000 ] - [ 0.0089497900000000, -0.0001914500000000, 0.0045301800000000 ] - [ -0.0013225800000000, -0.0023446900000000, 0.0000426100000000 ] - [ -0.0006102800000000, -0.0025775200000000, 0.0002767600000000 ] - [ -0.0011414100000000, 0.0008003800000000, -0.0000612300000000 ] - [ -0.0010255000000000, 0.0005855300000000, -0.0000410500000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0047883000000000, 0.0054278000000000, 0.0035435800000000 ] - [ -0.0001853200000000, 0.0007377000000000, 0.0009928100000000 ] - [ -0.0058312500000000, 0.0068060900000000, -0.0037902300000000 ] - [ 0.0022153700000000, -0.0003211900000000, 0.0008439100000000 ] - [ -0.0011247400000000, -0.0074775500000000, 0.0010265900000000 ] - [ -0.0005671300000000, -0.0018551800000000, -0.0008395700000000 ] - [ -0.0008544700000000, 0.0017094700000000, -0.0014900600000000 ] - [ -0.0009306500000000, 0.0011311600000000, -0.0012479000000000 ] - [ 0.0003305000000000, -0.0058174900000000, -0.0030662800000000 ] - [ -0.0010863100000000, -0.0016210100000000, -0.0013364300000000 ] - [ -0.0008334600000000, 0.0021891100000000, -0.0008661600000000 ] - [ -0.0004751200000000, 0.0015248900000000, -0.0007768200000000 ] - [ 0.0010298700000000, 0.0007911300000000, 0.0010346400000000 ] - [ 0.0000563800000000, 0.0012912200000000, 0.0000356100000000 ] - [ 0.0004026600000000, -0.0001347900000000, 0.0010461100000000 ] - [ 0.0015662000000000, -0.0000590100000000, 0.0023325700000000 ] - [ -0.0021671000000000, 0.0064272900000000, 0.0008367300000000 ] - [ 0.0011290300000000, 0.0004727000000000, -0.0003795900000000 ] - [ 0.0051464600000000, 0.0014041200000000, -0.0023221900000000 ] - [ -0.0001151400000000, -0.0010149500000000, -0.0005219200000000 ] - [ 0.0010411200000000, -0.0032209000000000, 0.0046908100000000 ] - [ -0.0016213300000000, -0.0021549200000000, 0.0009178800000000 ] - [ -0.0006014000000000, 0.0015923200000000, -0.0002046700000000 ] - [ -0.0002842300000000, 0.0010430200000000, 0.0000721600000000 ] - [ 0.0003487600000000, -0.0017850600000000, 0.0002686600000000 ] - [ 0.0006125300000000, -0.0083334800000000, 0.0012324900000000 ] - [ -0.0010298300000000, 0.0018745700000000, 0.0005135600000000 ] - [ -0.0009410300000000, 0.0025985200000000, 0.0004608000000000 ] - [ 0.0013072500000000, 0.0010999900000000, -0.0012567200000000 ] - [ 0.0007480600000000, 0.0007486300000000, -0.0003492600000000 ] - [ 0.0002975700000000, 0.0003343000000000, 0.0008000800000000 ] - [ 0.0007918100000000, 0.0001885200000000, -0.0005600500000000 ] - [ 0.0002586000000000, 0.0061310500000000, -0.0024364300000000 ] - [ -0.0012305200000000, 0.0005159700000000, 0.0004805700000000 ] - [ -0.0029875000000000, 0.0042470700000000, 0.0068051600000000 ] - [ -0.0003428100000000, -0.0006014000000000, 0.0010191400000000 ] - [ 0.0011417800000000, -0.0015901900000000, 0.0004717500000000 ] - [ 0.0009201900000000, -0.0019544500000000, -0.0015578800000000 ] - [ 0.0009111300000000, 0.0010956500000000, -0.0007758500000000 ] - [ 0.0009798900000000, 0.0011422400000000, -0.0002386700000000 ] - [ 0.0002489400000000, -0.0079875500000000, -0.0000326300000000 ] - [ 0.0006646000000000, -0.0052731000000000, -0.0002908200000000 ] - [ 0.0011603400000000, 0.0023194100000000, -0.0010235900000000 ] - [ 0.0010292600000000, 0.0022307600000000, -0.0009684500000000 ] - [ -0.0013418800000000, 0.0009385000000000, 0.0017752300000000 ] - [ -0.0006892000000000, 0.0005900300000000, 0.0011159100000000 ] - [ -0.0003704800000000, 0.0001864900000000, -0.0007347600000000 ] - [ -0.0013249900000000, 0.0000875800000000, 0.0002201900000000 ] - [ 0.0000836300000000, -0.0006956800000000, -0.0001179900000000 ] - [ 0.0003649600000000, -0.0002598200000000, 0.0000711500000000 ] - [ 0.0002466600000000, 0.0032542600000000, 0.0002790200000000 ] - [ 0.0000550300000000, 0.0030839000000000, 0.0001918700000000 ] - [ 0.0021228800000000, 0.0003065200000000, -0.0013213500000000 ] - [ -0.0037126100000000, -0.0000458900000000, -0.0024027900000000 ] - [ -0.0011355000000000, 0.0039215600000000, 0.0003639900000000 ] - [ 0.0008271900000000, 0.0040955100000000, 0.0005095800000000 ] - [ -0.0003414800000000, 0.0008336000000000, 0.0001554400000000 ] - [ -0.0004019100000000, 0.0000162700000000, -0.0003212400000000 ] - [ 0.0000430600000000, -0.0061870400000000, -0.0027438800000000 ] - [ 0.0001081600000000, -0.0034693200000000, 0.0000644900000000 ] - [ 0.0006692700000000, -0.0335880700000000, 0.0010152100000000 ] - [ 0.0004092100000000, -0.0021294300000000, 0.0002164900000000 ] - [ 0.0005673600000000, 0.0063970500000000, 0.0005981400000000 ] - [ 0.0001257100000000, -0.0005640600000000, 0.0003783600000000 ] - [ -0.0024172100000000, -0.0225282300000000, -0.0014408700000000 ] - [ 0.0001487900000000, 0.0005124600000000, -0.0002564400000000 ] - [ 0.0023758000000000, -0.0349864900000000, 0.0004314800000000 ] - [ -0.0005777900000000, 0.0000811300000000, -0.0013051800000000 ] - [ -0.0007629400000000, 0.0090981300000000, -0.0043146000000000 ] - [ 0.0002968300000000, 0.0031961500000000, 0.0006802900000000 ] - [ 0.0001914700000000, -0.0020393100000000, 0.0010798900000000 ] - [ 0.0002083900000000, -0.0012033800000000, 0.0006303300000000 ] - [ -0.0068226700000000, 0.0041125200000000, 0.0031576000000000 ] - [ 0.0044019900000000, 0.0052474200000000, 0.0035121600000000 ] - [ 0.0004482600000000, -0.0036861500000000, 0.0005973400000000 ] - [ -0.0000951500000000, -0.0037640100000000, 0.0005085900000000 ] - [ -0.0004586000000000, -0.0023462600000000, -0.0009815000000000 ] - [ 0.0003455800000000, -0.0020493800000000, -0.0002963900000000 ] - [ 0.0000749900000000, 0.0013645300000000, -0.0003096800000000 ] - [ -0.0010758100000000, 0.0007863000000000, -0.0009538100000000 ] - [ 0.0012931700000000, -0.0034122400000000, 0.0136254800000000 ] - [ -0.0000772200000000, 0.0007931500000000, 0.0009021600000000 ] - [ -0.0005444200000000, -0.0036185000000000, -0.0020245500000000 ] - [ 0.0001720700000000, -0.0006459000000000, 0.0005107900000000 ] - [ -0.0000962900000000, 0.0022034000000000, -0.0003862500000000 ] - [ -0.0001097700000000, 0.0044198800000000, -0.0060078200000000 ] - [ -0.0000562500000000, -0.0012050300000000, -0.0008284800000000 ] - [ 0.0000656600000000, -0.0020635600000000, 0.0002184700000000 ] - [ -0.0059286900000000, -0.0006167400000000, -0.0024571700000000 ] - [ 0.0098879200000000, -0.0027997500000000, -0.0052325700000000 ] - [ 0.0021875600000000, -0.0031386900000000, 0.0000003700000000 ] - [ -0.0024582400000000, -0.0040745100000000, 0.0005652800000000 ] - [ 0.0008031900000000, -0.0026860400000000, -0.0000769500000000 ] - [ -0.0007043600000000, -0.0027136700000000, 0.0000607000000000 ] - [ -0.0047044200000000, 0.0045076200000000, 0.0054081500000000 ] - [ 0.0038892400000000, 0.0041606900000000, 0.0035704200000000 ] - [ -0.0020861200000000, 0.0916569100000000, -0.0053137200000000 ] - [ -0.0012284300000000, 0.0030963700000000, -0.0001744300000000 ] - [ -0.0011304000000000, -0.0044617100000000, -0.0001062000000000 ] - [ -0.0010687200000000, -0.0008802400000000, -0.0000315400000000 ] - [ 0.0008220100000000, -0.0006494500000000, -0.0032938300000000 ] - [ 0.0012410800000000, 0.0007980300000000, 0.0001444200000000 ] - [ 0.0013130900000000, -0.0006575600000000, 0.0038095700000000 ] - [ 0.0008961900000000, 0.0007903900000000, -0.0000081100000000 ] - [ -0.0007061300000000, -0.0032126900000000, 0.0008310800000000 ] - [ 0.0027637000000000, -0.0035948000000000, 0.0010103700000000 ] - [ 0.0082354500000000, -0.0004749400000000, -0.0027960300000000 ] - [ -0.0067924800000000, -0.0017688700000000, -0.0043970600000000 ] - [ -0.0008014700000000, 0.0004214200000000, -0.0001572000000000 ] - [ -0.0015089800000000, 0.0006522300000000, -0.0003922200000000 ] - [ -0.0009779800000000, -0.0027398000000000, -0.0000488700000000 ] - [ -0.0010942300000000, -0.0025252200000000, -0.0000699600000000 ]- atom: 97 displacement: [ -0.0046467129670797, 0.0000000000000000, 0.0088548324999163 ] forces: - [ 0.0003885800000000, -0.0003053200000000, 0.0016323400000000 ] - [ 0.0017620200000000, -0.0007332300000000, 0.0013901200000000 ] - [ -0.0015082600000000, 0.0003064600000000, 0.0046301200000000 ] - [ 0.0023723000000000, 0.0006658400000000, 0.0015999900000000 ] - [ -0.0021195500000000, -0.0020986000000000, -0.0030778000000000 ] - [ -0.0005523800000000, -0.0002051700000000, -0.0006083500000000 ] - [ -0.0008142700000000, -0.0001076400000000, -0.0009420400000000 ] - [ -0.0007744300000000, -0.0002031700000000, -0.0010298200000000 ] - [ 0.0058465800000000, 0.0036751000000000, -0.0094024500000000 ] - [ -0.0021758400000000, 0.0002529500000000, -0.0000914100000000 ] - [ -0.0007524800000000, 0.0000139400000000, -0.0010669700000000 ] - [ -0.0007624600000000, 0.0002491000000000, -0.0010097500000000 ] - [ 0.0011440800000000, 0.0002822500000000, 0.0000315200000000 ] - [ -0.0001749900000000, 0.0008158000000000, 0.0003875900000000 ] - [ 0.0013319000000000, 0.0001987800000000, -0.0001610200000000 ] - [ -0.0006200800000000, -0.0003754800000000, 0.0002231100000000 ] - [ 0.0001259400000000, -0.0004843300000000, 0.0001408200000000 ] - [ 0.0011313000000000, -0.0000880600000000, -0.0001546400000000 ] - [ -0.0031906100000000, 0.0021436200000000, 0.0055677500000000 ] - [ 0.0017807500000000, -0.0009828100000000, 0.0003615200000000 ] - [ -0.0069327500000000, -0.0028162400000000, -0.0022994700000000 ] - [ 0.0016856200000000, -0.0005189500000000, -0.0010265100000000 ] - [ -0.0009674700000000, -0.0001810500000000, 0.0005159400000000 ] - [ -0.0004681300000000, -0.0001901500000000, 0.0002146600000000 ] - [ 0.0045686600000000, -0.0003692700000000, -0.0006360900000000 ] - [ -0.0045351600000000, 0.0004971300000000, 0.0085134200000000 ] - [ -0.0004597700000000, 0.0002406400000000, 0.0002811300000000 ] - [ -0.0009329500000000, 0.0002868600000000, 0.0005395000000000 ] - [ 0.0015106700000000, 0.0012424300000000, -0.0017316900000000 ] - [ 0.0002782300000000, -0.0000129200000000, -0.0009222400000000 ] - [ 0.0016077200000000, -0.0001190600000000, -0.0015783200000000 ] - [ 0.0001062700000000, 0.0005812100000000, -0.0008181800000000 ] - [ -0.0012812700000000, -0.0000265900000000, 0.0017385700000000 ] - [ -0.0007317800000000, -0.0000293100000000, 0.0008235900000000 ] - [ -0.0039288000000000, -0.0048920800000000, 0.0061264500000000 ] - [ -0.0003810700000000, -0.0002228600000000, 0.0008063800000000 ] - [ 0.0005759400000000, -0.0014560900000000, -0.0061049700000000 ] - [ 0.0004760100000000, 0.0001207700000000, -0.0031306500000000 ] - [ 0.0010306100000000, -0.0000415200000000, -0.0009986700000000 ] - [ 0.0009591300000000, -0.0002945500000000, -0.0010801800000000 ] - [ -0.0047999000000000, -0.0006491400000000, 0.0058606400000000 ] - [ 0.0054801500000000, -0.0007144100000000, 0.0055309100000000 ] - [ 0.0008966900000000, 0.0001024400000000, -0.0004576300000000 ] - [ 0.0009980000000000, 0.0002120600000000, -0.0005135600000000 ] - [ -0.0001112300000000, -0.0011123000000000, -0.0007402600000000 ] - [ -0.0014538000000000, -0.0001062300000000, 0.0007688700000000 ] - [ -0.0003711900000000, 0.0008402300000000, -0.0007612300000000 ] - [ -0.0013677100000000, 0.0002660600000000, 0.0005772900000000 ] - [ 0.0018173600000000, 0.0013578000000000, -0.0029456100000000 ] - [ -0.0010223900000000, 0.0019282600000000, -0.0005007800000000 ] - [ 0.0004735300000000, 0.0014875200000000, -0.0002390400000000 ] - [ 0.0000118200000000, 0.0015689900000000, 0.0000828700000000 ] - [ 0.0025028600000000, 0.0060755300000000, 0.0004708400000000 ] - [ -0.0017200400000000, 0.0021571900000000, 0.0022025300000000 ] - [ 0.0000589500000000, 0.0003063700000000, -0.0000791500000000 ] - [ -0.0003608600000000, 0.0016111800000000, 0.0001903100000000 ] - [ -0.0003204300000000, -0.0020850100000000, -0.0002515100000000 ] - [ -0.0001520900000000, -0.0015394700000000, -0.0003609000000000 ] - [ -0.0028223400000000, 0.0021201500000000, -0.0059563400000000 ] - [ 0.0006946700000000, -0.0014806900000000, -0.0018099200000000 ] - [ -0.0024425000000000, -0.0023661000000000, 0.0050290100000000 ] - [ 0.0012181600000000, -0.0013412600000000, 0.0006103100000000 ] - [ -0.0010765000000000, -0.0015333300000000, 0.0022168700000000 ] - [ 0.0006234700000000, -0.0014703400000000, 0.0003479800000000 ] - [ 0.0002985100000000, 0.0009581000000000, -0.0014979300000000 ] - [ -0.0011213500000000, 0.0002658600000000, -0.0011761700000000 ] - [ 0.0068540700000000, 0.0004991500000000, -0.0126499900000000 ] - [ -0.0018004600000000, 0.0008252600000000, -0.0011390100000000 ] - [ 0.0082581600000000, 0.0029050600000000, 0.0202513900000000 ] - [ -0.0014534700000000, 0.0005715400000000, 0.0025867600000000 ] - [ 0.0002578300000000, 0.0007484300000000, 0.0007101800000000 ] - [ 0.0000266300000000, 0.0006796200000000, 0.0009055000000000 ] - [ -0.0212707700000000, -0.0074830900000000, 0.0037475200000000 ] - [ 0.0066307800000000, -0.0012061900000000, -0.0083538200000000 ] - [ 0.0002238100000000, -0.0001081800000000, 0.0005983700000000 ] - [ 0.0004077100000000, -0.0007457500000000, 0.0004574600000000 ] - [ -0.0011568900000000, -0.0006682400000000, 0.0010844900000000 ] - [ 0.0006144200000000, -0.0004563100000000, -0.0002231300000000 ] - [ -0.0014475900000000, -0.0006550800000000, 0.0012953600000000 ] - [ 0.0012170200000000, -0.0011979200000000, 0.0000764900000000 ] - [ 0.0035796200000000, -0.0094432600000000, 0.0062930100000000 ] - [ -0.0011953900000000, 0.0000253600000000, 0.0022566700000000 ] - [ 0.0005004100000000, 0.0017482900000000, 0.0011941800000000 ] - [ -0.0002608500000000, 0.0002647700000000, 0.0009968300000000 ] - [ -0.0006560000000000, 0.0002004200000000, 0.0021704700000000 ] - [ 0.0018510100000000, 0.0047582900000000, 0.0098373400000000 ] - [ -0.0001483700000000, 0.0003088200000000, -0.0003767500000000 ] - [ 0.0000069300000000, 0.0000227900000000, -0.0005149500000000 ] - [ 0.0006864100000000, -0.0014450400000000, -0.0043216400000000 ] - [ -0.0063264400000000, 0.0078140400000000, -0.0014717500000000 ] - [ 0.0001176900000000, -0.0001959500000000, -0.0011347100000000 ] - [ -0.0005232200000000, -0.0015440100000000, -0.0007538300000000 ] - [ -0.0001030900000000, 0.0000474000000000, 0.0006809200000000 ] - [ 0.0002451200000000, -0.0002797100000000, 0.0004572600000000 ] - [ -0.0109237200000000, -0.0059766400000000, 0.0069725000000000 ] - [ 0.0036615900000000, -0.0005941400000000, -0.0023394800000000 ] - [ 0.0285055900000000, 0.0051763700000000, -0.0412268300000000 ] - [ -0.0045752500000000, 0.0009946500000000, -0.0008885800000000 ] - [ -0.0008748100000000, 0.0009817900000000, -0.0003740400000000 ] - [ -0.0012711000000000, 0.0009435000000000, -0.0001707900000000 ] - [ 0.0017216700000000, 0.0041730800000000, 0.0009083600000000 ] - [ 0.0007204900000000, 0.0009849300000000, 0.0006013700000000 ] - [ 0.0016359700000000, -0.0018636800000000, 0.0008640500000000 ] - [ 0.0007374700000000, 0.0009665400000000, 0.0006097100000000 ] - [ 0.0009418800000000, -0.0024716800000000, -0.0000331900000000 ] - [ 0.0012155500000000, -0.0010193200000000, -0.0002720500000000 ] - [ -0.0043341100000000, 0.0049237500000000, 0.0012449000000000 ] - [ 0.0024842100000000, -0.0006853900000000, -0.0028522700000000 ] - [ -0.0044585700000000, -0.0011841900000000, 0.0060182600000000 ] - [ 0.0012265400000000, -0.0010558800000000, 0.0015928100000000 ] - [ -0.0013028200000000, -0.0009982800000000, 0.0003642000000000 ] - [ -0.0007953200000000, -0.0009638100000000, 0.0000687600000000 ]- atom: 97 displacement: [ 0.0046467129670797, 0.0000000000000000, -0.0088548324999163 ] forces: - [ 0.0011355000000000, -0.0001487800000000, 0.0003665100000000 ] - [ -0.0002185900000000, 0.0003072500000000, 0.0006204300000000 ] - [ 0.0030409400000000, -0.0007131800000000, -0.0026369800000000 ] - [ -0.0008321300000000, -0.0011044800000000, 0.0004041700000000 ] - [ 0.0007802400000000, 0.0015340000000000, 0.0005891700000000 ] - [ -0.0009998900000000, -0.0002235500000000, -0.0014133200000000 ] - [ -0.0007295400000000, -0.0003247600000000, -0.0010748300000000 ] - [ -0.0007704800000000, -0.0002291800000000, -0.0009835000000000 ] - [ -0.0074634900000000, -0.0032493500000000, 0.0075078500000000 ] - [ 0.0006544100000000, 0.0001791000000000, -0.0019232800000000 ] - [ -0.0007951100000000, 0.0004157100000000, -0.0009439100000000 ] - [ -0.0007785100000000, 0.0001821400000000, -0.0010008400000000 ] - [ 0.0004008300000000, 0.0001525300000000, 0.0019834700000000 ] - [ 0.0017168100000000, -0.0003822600000000, 0.0016277200000000 ] - [ 0.0002162000000000, 0.0002245600000000, 0.0021804600000000 ] - [ 0.0021619400000000, 0.0008019000000000, 0.0017953400000000 ] - [ 0.0013357100000000, -0.0001732700000000, -0.0009631900000000 ] - [ 0.0003105100000000, -0.0005442500000000, -0.0006572100000000 ] - [ 0.0046939600000000, -0.0026787800000000, -0.0064118800000000 ] - [ -0.0003393900000000, 0.0003506800000000, -0.0011733100000000 ] - [ 0.0055379000000000, 0.0022041800000000, 0.0031034700000000 ] - [ -0.0031434900000000, -0.0001063800000000, 0.0018387200000000 ] - [ -0.0004757900000000, -0.0004518300000000, 0.0002923600000000 ] - [ -0.0009750200000000, -0.0004434900000000, 0.0005944100000000 ] - [ -0.0059986000000000, 0.0010054300000000, 0.0014687900000000 ] - [ 0.0032381600000000, 0.0001149200000000, -0.0075100800000000 ] - [ -0.0009873900000000, 0.0003920500000000, 0.0005327100000000 ] - [ -0.0005093900000000, 0.0003450000000000, 0.0002741200000000 ] - [ -0.0000675700000000, -0.0006037700000000, 0.0009214900000000 ] - [ 0.0011699600000000, 0.0006480100000000, 0.0001119300000000 ] - [ -0.0001667700000000, 0.0007430400000000, 0.0007714600000000 ] - [ 0.0013398400000000, 0.0000469100000000, 0.0000101300000000 ] - [ -0.0006767900000000, -0.0003112700000000, -0.0002346800000000 ] - [ -0.0012172900000000, -0.0002879100000000, 0.0006628300000000 ] - [ 0.0019444900000000, 0.0047039600000000, -0.0045364500000000 ] - [ -0.0015658200000000, -0.0000950100000000, 0.0006809000000000 ] - [ 0.0013777700000000, 0.0011487400000000, 0.0046355300000000 ] - [ 0.0014647900000000, -0.0004340300000000, 0.0016445300000000 ] - [ 0.0009211400000000, -0.0002799100000000, -0.0004907900000000 ] - [ 0.0009913400000000, -0.0000235600000000, -0.0004031400000000 ] - [ 0.0064765600000000, 0.0009259200000000, -0.0073095000000000 ] - [ -0.0035055700000000, 0.0010392200000000, -0.0070716600000000 ] - [ 0.0010516000000000, 0.0002139700000000, -0.0010285000000000 ] - [ 0.0009554900000000, 0.0001053400000000, -0.0009744700000000 ] - [ -0.0018405700000000, 0.0014388300000000, 0.0022289700000000 ] - [ -0.0004978200000000, 0.0004262800000000, 0.0007158200000000 ] - [ -0.0015792600000000, -0.0005368000000000, 0.0022454000000000 ] - [ -0.0005838000000000, 0.0000501600000000, 0.0009063600000000 ] - [ -0.0013564700000000, 0.0017022500000000, 0.0033521100000000 ] - [ 0.0014914700000000, 0.0011427900000000, 0.0009065700000000 ] - [ -0.0000118300000000, 0.0015862100000000, 0.0006399700000000 ] - [ 0.0004498500000000, 0.0015027300000000, 0.0003174500000000 ] - [ -0.0029509400000000, -0.0029856600000000, -0.0008522600000000 ] - [ 0.0012760900000000, 0.0009060000000000, -0.0026035700000000 ] - [ -0.0005243700000000, 0.0027620300000000, -0.0003194000000000 ] - [ -0.0000974200000000, 0.0014645300000000, -0.0005894300000000 ] - [ -0.0001405500000000, -0.0009850000000000, -0.0001527700000000 ] - [ -0.0003100200000000, -0.0015298900000000, -0.0000394900000000 ] - [ 0.0023957800000000, -0.0052256800000000, 0.0056058100000000 ] - [ -0.0011662900000000, -0.0015900200000000, 0.0014068600000000 ] - [ 0.0029081100000000, -0.0006272800000000, -0.0046426700000000 ] - [ -0.0007557800000000, -0.0017288500000000, -0.0002095900000000 ] - [ 0.0015403600000000, -0.0015259900000000, -0.0018158300000000 ] - [ -0.0001635500000000, -0.0016042400000000, 0.0000525500000000 ] - [ -0.0007356700000000, 0.0004679900000000, 0.0001862100000000 ] - [ 0.0006722600000000, 0.0010725000000000, -0.0001376200000000 ] - [ -0.0073060600000000, 0.0007191600000000, 0.0113438800000000 ] - [ 0.0013552700000000, 0.0005158400000000, -0.0001736000000000 ] - [ -0.0078879600000000, -0.0016319500000000, -0.0191738400000000 ] - [ 0.0019155300000000, 0.0007627300000000, -0.0012685200000000 ] - [ 0.0001922400000000, 0.0005928700000000, 0.0006098200000000 ] - [ 0.0004247700000000, 0.0006597800000000, 0.0004104000000000 ] - [ 0.0214747800000000, 0.0060729500000000, -0.0024527500000000 ] - [ -0.0062794800000000, -0.0001182200000000, 0.0096796500000000 ] - [ 0.0002297800000000, -0.0012297400000000, 0.0007150100000000 ] - [ 0.0000381800000000, -0.0005950500000000, 0.0008571200000000 ] - [ 0.0007059800000000, -0.0006772300000000, -0.0024029000000000 ] - [ -0.0010653800000000, -0.0008845300000000, -0.0010935600000000 ] - [ 0.0009997200000000, -0.0006642100000000, -0.0026175300000000 ] - [ -0.0016715800000000, -0.0001388100000000, -0.0013933100000000 ] - [ -0.0034358400000000, 0.0099354700000000, -0.0049110600000000 ] - [ 0.0012844600000000, 0.0005249400000000, -0.0008696700000000 ] - [ -0.0004040300000000, -0.0011967900000000, 0.0001885500000000 ] - [ 0.0003559600000000, 0.0002931400000000, 0.0003924900000000 ] - [ 0.0005514500000000, 0.0003546600000000, -0.0035799700000000 ] - [ -0.0019074500000000, -0.0041590900000000, -0.0111526700000000 ] - [ 0.0000501200000000, 0.0002434600000000, -0.0010171900000000 ] - [ -0.0001028400000000, 0.0005297400000000, -0.0008835000000000 ] - [ -0.0007593100000000, 0.0008991900000000, 0.0029426500000000 ] - [ 0.0062531100000000, -0.0084323300000000, 0.0001185400000000 ] - [ -0.0002087800000000, -0.0003596900000000, -0.0002557400000000 ] - [ 0.0004207800000000, 0.0009918600000000, -0.0006299300000000 ] - [ 0.0001961900000000, -0.0006022800000000, 0.0007172400000000 ] - [ -0.0001448200000000, -0.0002719000000000, 0.0009394600000000 ] - [ 0.0111467200000000, 0.0054933000000000, -0.0056238000000000 ] - [ -0.0035502800000000, 0.0000369100000000, 0.0037705900000000 ] - [ -0.0305719700000000, -0.0031781700000000, 0.0413322200000000 ] - [ 0.0024610100000000, 0.0009395800000000, 0.0007811000000000 ] - [ -0.0012443000000000, 0.0009575800000000, 0.0002648800000000 ] - [ -0.0008487600000000, 0.0009926200000000, 0.0000617800000000 ] - [ 0.0003918200000000, -0.0022566800000000, -0.0007913800000000 ] - [ 0.0014032300000000, 0.0009444800000000, -0.0004892100000000 ] - [ 0.0004775200000000, 0.0038220100000000, -0.0007458800000000 ] - [ 0.0013875400000000, 0.0009774100000000, -0.0004980200000000 ] - [ 0.0011851800000000, 0.0005314200000000, 0.0001371900000000 ] - [ 0.0008976300000000, -0.0009109700000000, 0.0003782700000000 ] - [ 0.0064282300000000, -0.0068197500000000, -0.0011468700000000 ] - [ -0.0003984200000000, -0.0012746100000000, 0.0029500200000000 ] - [ 0.0023370900000000, -0.0007648700000000, -0.0061268100000000 ] - [ -0.0033541900000000, -0.0008803400000000, -0.0017173400000000 ] - [ -0.0008163700000000, -0.0009327800000000, -0.0004749500000000 ] - [ -0.0013254900000000, -0.0009695800000000, -0.0001793200000000 ]