# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4cba8f03-d3d4-40cd-ad30-de4c63cb5401/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 KPb2Br5 / P2_1/c (14) / materials id 31508](https://mdr.nims.go.jp/datasets/c5d4bd40-aa8f-4959-8ec1-bcde355456b3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.189844280000001, 0.000000000000000, 0.020557920000000 ] # a - [ 0.000000000000000, 8.243560170000000, 0.000000000000000 ] # b - [ -0.024447940000000, 0.000000000000000, 12.982028610000000 ] # c points: - symbol: K # 1 coordinates: [ 0.492122210000000, 0.949208460000000, 0.170917280000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.507877790000000, 0.449208460000000, 0.329082720000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.507877790000000, 0.050791540000000, 0.829082720000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.492122210000000, 0.550791540000000, 0.670917280000000 ] mass: 39.098300 - symbol: Br # 5 coordinates: [ 0.232672470000000, 0.190178500000000, 0.279768880000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.225622910000000, 0.841583040000000, 0.686013090000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.774377090000000, 0.341583040000000, 0.813986910000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.774377090000000, 0.158416960000000, 0.313986910000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.225622910000000, 0.658416960000000, 0.186013090000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.767327530000000, 0.809821500000000, 0.720231120000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.232672470000000, 0.309821500000000, 0.779768880000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.777840130000000, 0.959510070000000, 0.997758530000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.043231950000000, 0.834777430000000, 0.400387210000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.956768050000000, 0.334777430000000, 0.099612790000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.956768050000000, 0.165222570000000, 0.599612790000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.043231950000000, 0.665222570000000, 0.900387210000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.222159870000000, 0.040489930000000, 0.002241470000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.222159870000000, 0.459510070000000, 0.502241470000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.458416270000000, 0.678075230000000, 0.916238010000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.777840130000000, 0.540489930000000, 0.497758530000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.458416270000000, 0.821924770000000, 0.416238010000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.541583730000000, 0.321924770000000, 0.083761990000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.541583730000000, 0.178075230000000, 0.583761990000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.767327530000000, 0.690178500000000, 0.220231120000000 ] mass: 79.904000 - symbol: Pb # 25 coordinates: [ 0.992120000000000, 0.986715470000000, 0.177783210000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.747333670000000, 0.928546160000000, 0.494029620000000 ] mass: 207.200000 - symbol: Pb # 27 coordinates: [ 0.252666330000000, 0.428546160000000, 0.005970380000000 ] mass: 207.200000 - symbol: Pb # 28 coordinates: [ 0.252666330000000, 0.071453840000000, 0.505970380000000 ] mass: 207.200000 - symbol: Pb # 29 coordinates: [ 0.747333670000000, 0.571453840000000, 0.994029620000000 ] mass: 207.200000 - symbol: Pb # 30 coordinates: [ 0.992120000000000, 0.513284530000000, 0.677783210000000 ] mass: 207.200000 - symbol: Pb # 31 coordinates: [ 0.007880000000000, 0.013284530000000, 0.822216790000000 ] mass: 207.200000 - symbol: Pb # 32 coordinates: [ 0.007880000000000, 0.486715470000000, 0.322216790000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.108815313595156, 0.000000000000000, 0.000204922538517 ] # a* - [ 0.000000000000000, 0.121306811544750, 0.000000000000000 ] # b* - [ -0.000172316405923, 0.000000000000000, 0.077029239209083 ] # c*unit_cell: lattice: - [ 9.189844280000001, 0.000000000000000, 0.020557920000000 ] # a - [ 0.000000000000000, 8.243560170000000, 0.000000000000000 ] # b - [ -0.024447940000000, 0.000000000000000, 12.982028610000000 ] # c points: - symbol: K # 1 coordinates: [ 0.492122210000000, 0.949208460000000, 0.170917280000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.507877790000000, 0.449208460000000, 0.329082720000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.507877790000000, 0.050791540000000, 0.829082720000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.492122210000000, 0.550791540000000, 0.670917280000000 ] mass: 39.098300 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.232672470000000, 0.190178500000000, 0.279768880000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.225622910000000, 0.841583040000000, 0.686013090000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.774377090000000, 0.341583040000000, 0.813986910000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.774377090000000, 0.158416960000000, 0.313986910000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.225622910000000, 0.658416960000000, 0.186013090000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.767327530000000, 0.809821500000000, 0.720231120000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.232672470000000, 0.309821500000000, 0.779768880000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.777840130000000, 0.959510070000000, 0.997758530000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.043231950000000, 0.834777430000000, 0.400387210000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.956768050000000, 0.334777430000000, 0.099612790000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.956768050000000, 0.165222570000000, 0.599612790000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.043231950000000, 0.665222570000000, 0.900387210000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.222159870000000, 0.040489930000000, 0.002241470000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.222159870000000, 0.459510070000000, 0.502241470000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.458416270000000, 0.678075230000000, 0.916238010000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.777840130000000, 0.540489930000000, 0.497758530000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.458416270000000, 0.821924770000000, 0.416238010000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.541583730000000, 0.321924770000000, 0.083761990000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.541583730000000, 0.178075230000000, 0.583761990000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.767327530000000, 0.690178500000000, 0.220231120000000 ] mass: 79.904000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.992120000000000, 0.986715470000000, 0.177783210000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.747333670000000, 0.928546160000000, 0.494029620000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.252666330000000, 0.428546160000000, 0.005970380000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.252666330000000, 0.071453840000000, 0.505970380000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.747333670000000, 0.571453840000000, 0.994029620000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.992120000000000, 0.513284530000000, 0.677783210000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.007880000000000, 0.013284530000000, 0.822216790000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.007880000000000, 0.486715470000000, 0.322216790000000 ] mass: 207.200000 reduced_to: 32supercell: lattice: - [ 18.379688560000002, 0.000000000000000, 0.041115840000000 ] # a - [ 0.000000000000000, 16.487120340000001, 0.000000000000000 ] # b - [ -0.024447940000000, 0.000000000000000, 12.982028610000000 ] # c points: - symbol: K # 1 coordinates: [ 0.246061105000000, 0.474604230000000, 0.170917280000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.746061105000000, 0.474604230000000, 0.170917280000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.246061105000000, 0.974604230000000, 0.170917280000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.746061105000000, 0.974604230000000, 0.170917280000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.253938895000000, 0.224604230000000, 0.329082720000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.753938895000000, 0.224604230000000, 0.329082720000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.253938895000000, 0.724604230000000, 0.329082720000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.753938895000000, 0.724604230000000, 0.329082720000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.253938895000000, 0.025395770000000, 0.829082720000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.753938895000000, 0.025395770000000, 0.829082720000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.253938895000000, 0.525395770000000, 0.829082720000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.753938895000000, 0.525395770000000, 0.829082720000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.246061105000000, 0.275395770000000, 0.670917280000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.746061105000000, 0.275395770000000, 0.670917280000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.246061105000000, 0.775395770000000, 0.670917280000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.746061105000000, 0.775395770000000, 0.670917280000000 ] mass: 39.098300 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.116336235000000, 0.095089250000000, 0.279768880000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.616336235000000, 0.095089250000000, 0.279768880000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.116336235000000, 0.595089250000000, 0.279768880000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.616336235000000, 0.595089250000000, 0.279768880000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.112811455000000, 0.420791520000000, 0.686013090000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.612811455000000, 0.420791520000000, 0.686013090000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.112811455000000, 0.920791520000000, 0.686013090000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 24 coordinates: [ 0.612811455000000, 0.920791520000000, 0.686013090000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 25 coordinates: [ 0.387188545000000, 0.170791520000000, 0.813986910000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.887188545000000, 0.170791520000000, 0.813986910000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.387188545000000, 0.670791520000000, 0.813986910000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.887188545000000, 0.670791520000000, 0.813986910000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.387188545000000, 0.079208480000000, 0.313986910000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.887188545000000, 0.079208480000000, 0.313986910000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.387188545000000, 0.579208480000000, 0.313986910000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.887188545000000, 0.579208480000000, 0.313986910000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.112811455000000, 0.329208480000000, 0.186013090000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.612811455000000, 0.329208480000000, 0.186013090000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.112811455000000, 0.829208480000000, 0.186013090000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.612811455000000, 0.829208480000000, 0.186013090000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.383663765000000, 0.404910750000000, 0.720231120000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.883663765000000, 0.404910750000000, 0.720231120000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.383663765000000, 0.904910750000000, 0.720231120000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.883663765000000, 0.904910750000000, 0.720231120000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.116336235000000, 0.154910750000000, 0.779768880000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.616336235000000, 0.154910750000000, 0.779768880000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.116336235000000, 0.654910750000000, 0.779768880000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.616336235000000, 0.654910750000000, 0.779768880000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.388920065000000, 0.479755035000000, 0.997758530000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.888920065000000, 0.479755035000000, 0.997758530000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.388920065000000, 0.979755035000000, 0.997758530000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.888920065000000, 0.979755035000000, 0.997758530000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.021615975000000, 0.417388715000000, 0.400387210000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.521615975000000, 0.417388715000000, 0.400387210000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.021615975000000, 0.917388715000000, 0.400387210000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.521615975000000, 0.917388715000000, 0.400387210000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.478384025000000, 0.167388715000000, 0.099612790000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.978384025000000, 0.167388715000000, 0.099612790000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.478384025000000, 0.667388715000000, 0.099612790000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.978384025000000, 0.667388715000000, 0.099612790000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.478384025000000, 0.082611285000000, 0.599612790000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.978384025000000, 0.082611285000000, 0.599612790000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.478384025000000, 0.582611285000000, 0.599612790000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.978384025000000, 0.582611285000000, 0.599612790000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.021615975000000, 0.332611285000000, 0.900387210000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.521615975000000, 0.332611285000000, 0.900387210000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.021615975000000, 0.832611285000000, 0.900387210000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.521615975000000, 0.832611285000000, 0.900387210000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.111079935000000, 0.020244965000000, 0.002241470000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.611079935000000, 0.020244965000000, 0.002241470000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.111079935000000, 0.520244965000000, 0.002241470000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.611079935000000, 0.520244965000000, 0.002241470000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.111079935000000, 0.229755035000000, 0.502241470000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.611079935000000, 0.229755035000000, 0.502241470000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.111079935000000, 0.729755035000000, 0.502241470000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.611079935000000, 0.729755035000000, 0.502241470000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.229208135000000, 0.339037615000000, 0.916238010000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.729208135000000, 0.339037615000000, 0.916238010000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.229208135000000, 0.839037615000000, 0.916238010000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.729208135000000, 0.839037615000000, 0.916238010000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.388920065000000, 0.270244965000000, 0.497758530000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.888920065000000, 0.270244965000000, 0.497758530000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.388920065000000, 0.770244965000000, 0.497758530000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.888920065000000, 0.770244965000000, 0.497758530000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.229208135000000, 0.410962385000000, 0.416238010000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.729208135000000, 0.410962385000000, 0.416238010000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.229208135000000, 0.910962385000000, 0.416238010000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.729208135000000, 0.910962385000000, 0.416238010000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.270791865000000, 0.160962385000000, 0.083761990000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.770791865000000, 0.160962385000000, 0.083761990000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.270791865000000, 0.660962385000000, 0.083761990000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.770791865000000, 0.660962385000000, 0.083761990000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.270791865000000, 0.089037615000000, 0.583761990000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.770791865000000, 0.089037615000000, 0.583761990000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.270791865000000, 0.589037615000000, 0.583761990000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.770791865000000, 0.589037615000000, 0.583761990000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.383663765000000, 0.345089250000000, 0.220231120000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.883663765000000, 0.345089250000000, 0.220231120000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.383663765000000, 0.845089250000000, 0.220231120000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.883663765000000, 0.845089250000000, 0.220231120000000 ] mass: 79.904000 reduced_to: 93 - symbol: Pb # 97 coordinates: [ 0.496060000000000, 0.493357735000000, 0.177783210000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.996060000000000, 0.493357735000000, 0.177783210000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.496060000000000, 0.993357735000000, 0.177783210000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.996060000000000, 0.993357735000000, 0.177783210000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.373666835000000, 0.464273080000000, 0.494029620000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 102 coordinates: [ 0.873666835000000, 0.464273080000000, 0.494029620000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 103 coordinates: [ 0.373666835000000, 0.964273080000000, 0.494029620000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 104 coordinates: [ 0.873666835000000, 0.964273080000000, 0.494029620000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 105 coordinates: [ 0.126333165000000, 0.214273080000000, 0.005970380000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 106 coordinates: [ 0.626333165000000, 0.214273080000000, 0.005970380000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 107 coordinates: [ 0.126333165000000, 0.714273080000000, 0.005970380000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 108 coordinates: [ 0.626333165000000, 0.714273080000000, 0.005970380000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 109 coordinates: [ 0.126333165000000, 0.035726920000000, 0.505970380000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.626333165000000, 0.035726920000000, 0.505970380000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.126333165000000, 0.535726920000000, 0.505970380000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.626333165000000, 0.535726920000000, 0.505970380000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.373666835000000, 0.285726920000000, 0.994029620000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 114 coordinates: [ 0.873666835000000, 0.285726920000000, 0.994029620000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 115 coordinates: [ 0.373666835000000, 0.785726920000000, 0.994029620000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 116 coordinates: [ 0.873666835000000, 0.785726920000000, 0.994029620000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 117 coordinates: [ 0.496060000000000, 0.256642265000000, 0.677783210000000 ] mass: 207.200000 reduced_to: 117 - symbol: Pb # 118 coordinates: [ 0.996060000000000, 0.256642265000000, 0.677783210000000 ] mass: 207.200000 reduced_to: 117 - symbol: Pb # 119 coordinates: [ 0.496060000000000, 0.756642265000000, 0.677783210000000 ] mass: 207.200000 reduced_to: 117 - symbol: Pb # 120 coordinates: [ 0.996060000000000, 0.756642265000000, 0.677783210000000 ] mass: 207.200000 reduced_to: 117 - symbol: Pb # 121 coordinates: [ 0.003940000000000, 0.006642265000000, 0.822216790000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 122 coordinates: [ 0.503940000000000, 0.006642265000000, 0.822216790000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 123 coordinates: [ 0.003940000000000, 0.506642265000000, 0.822216790000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 124 coordinates: [ 0.503940000000000, 0.506642265000000, 0.822216790000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 125 coordinates: [ 0.003940000000000, 0.243357735000000, 0.322216790000000 ] mass: 207.200000 reduced_to: 125 - symbol: Pb # 126 coordinates: [ 0.503940000000000, 0.243357735000000, 0.322216790000000 ] mass: 207.200000 reduced_to: 125 - symbol: Pb # 127 coordinates: [ 0.003940000000000, 0.743357735000000, 0.322216790000000 ] mass: 207.200000 reduced_to: 125 - symbol: Pb # 128 coordinates: [ 0.503940000000000, 0.743357735000000, 0.322216790000000 ] mass: 207.200000 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0099999749786687, 0.0000000000000000, 0.0000223702033843 ] forces: - [ -0.0124580800000000, 0.0024489700000000, 0.0004942200000000 ] - [ 0.0002930000000000, 0.0002969700000000, -0.0001370300000000 ] - [ -0.0002924700000000, 0.0003098900000000, -0.0001463200000000 ] - [ 0.0001484300000000, 0.0003079400000000, -0.0001460600000000 ] - [ -0.0005968300000000, 0.0002650600000000, 0.0001847700000000 ] - [ 0.0003539500000000, 0.0003385200000000, 0.0001569600000000 ] - [ -0.0005966800000000, 0.0003716900000000, 0.0001874300000000 ] - [ 0.0003540400000000, 0.0003262000000000, 0.0001639600000000 ] - [ -0.0001297100000000, -0.0003266400000000, 0.0001466900000000 ] - [ 0.0002436400000000, -0.0003254600000000, 0.0001533300000000 ] - [ -0.0006599900000000, -0.0002762200000000, 0.0000649000000000 ] - [ 0.0003843600000000, -0.0003397600000000, 0.0001513200000000 ] - [ -0.0003611100000000, -0.0003075600000000, -0.0001639800000000 ] - [ 0.0002073800000000, -0.0003056500000000, -0.0001453600000000 ] - [ -0.0003213600000000, -0.0003370300000000, -0.0001637100000000 ] - [ 0.0001392700000000, -0.0003074600000000, -0.0001532400000000 ] - [ 0.0000673200000000, 0.0001161100000000, -0.0000911200000000 ] - [ -0.0002679800000000, 0.0005154300000000, -0.0001318200000000 ] - [ 0.0010954000000000, -0.0007467800000000, -0.0006591500000000 ] - [ -0.0005040500000000, 0.0000728900000000, -0.0003536600000000 ] - [ -0.0001475800000000, -0.0004649100000000, 0.0001099500000000 ] - [ -0.0005919000000000, -0.0000714000000000, 0.0002308800000000 ] - [ -0.0001945400000000, -0.0002222400000000, 0.0000480500000000 ] - [ -0.0003450100000000, -0.0002333600000000, 0.0000149500000000 ] - [ 0.0002892100000000, 0.0000559400000000, 0.0002674900000000 ] - [ 0.0001506000000000, -0.0003216100000000, -0.0000384300000000 ] - [ 0.0003258500000000, -0.0004130900000000, 0.0000404500000000 ] - [ 0.0001122900000000, -0.0001550400000000, -0.0000030800000000 ] - [ 0.0003669000000000, 0.0003462000000000, -0.0000434400000000 ] - [ 0.0000890100000000, 0.0000940300000000, -0.0000006300000000 ] - [ 0.0002381000000000, 0.0003122200000000, -0.0001882700000000 ] - [ -0.0001745200000000, 0.0003971100000000, 0.0002256300000000 ] - [ 0.0009467100000000, 0.0009833100000000, -0.0000549100000000 ] - [ -0.0005644800000000, 0.0003884600000000, 0.0001030700000000 ] - [ -0.0001629300000000, 0.0004352100000000, 0.0000519500000000 ] - [ -0.0004761300000000, 0.0001145100000000, 0.0001187800000000 ] - [ 0.0001257100000000, -0.0001942700000000, 0.0001382100000000 ] - [ -0.0002654900000000, -0.0004970000000000, 0.0000007300000000 ] - [ 0.0001331900000000, -0.0003511300000000, 0.0001097900000000 ] - [ -0.0000569500000000, -0.0002532000000000, 0.0001553800000000 ] - [ -0.0000011200000000, -0.0004201300000000, -0.0003789300000000 ] - [ -0.0001670100000000, -0.0002217000000000, -0.0001397600000000 ] - [ 0.0000120800000000, -0.0000577400000000, -0.0003059000000000 ] - [ -0.0002156900000000, -0.0004885300000000, -0.0001025500000000 ] - [ 0.0010933000000000, 0.0002074600000000, -0.0007534200000000 ] - [ -0.0001900600000000, -0.0001859800000000, -0.0002381500000000 ] - [ 0.0003075900000000, -0.0000662900000000, 0.0000403500000000 ] - [ 0.0001250700000000, -0.0000830900000000, -0.0000494000000000 ] - [ -0.0001421300000000, -0.0002420200000000, 0.0004934500000000 ] - [ -0.0001312400000000, -0.0002905400000000, -0.0001860000000000 ] - [ 0.0000174900000000, -0.0000043500000000, 0.0003491400000000 ] - [ 0.0000190300000000, -0.0004464500000000, 0.0000885000000000 ] - [ -0.0002366500000000, 0.0000071000000000, -0.0001374200000000 ] - [ -0.0001213200000000, -0.0003888300000000, -0.0003464900000000 ] - [ -0.0001194200000000, -0.0006774900000000, -0.0000356100000000 ] - [ -0.0001796600000000, 0.0002451200000000, -0.0004282600000000 ] - [ -0.0000464300000000, 0.0003772500000000, -0.0001419200000000 ] - [ -0.0000358100000000, 0.0001375800000000, -0.0002675600000000 ] - [ -0.0000379900000000, 0.0002119500000000, -0.0001176600000000 ] - [ -0.0000958200000000, 0.0003297400000000, -0.0004102200000000 ] - [ -0.0000708700000000, 0.0000268600000000, 0.0001721400000000 ] - [ -0.0001957800000000, 0.0005151200000000, 0.0002424000000000 ] - [ -0.0000238600000000, 0.0002565900000000, 0.0002417600000000 ] - [ 0.0000319100000000, 0.0002273600000000, 0.0001846400000000 ] - [ -0.0001476300000000, -0.0000183400000000, -0.0000023700000000 ] - [ -0.0003210900000000, 0.0001200800000000, 0.0000236100000000 ] - [ 0.0011757900000000, -0.0001466000000000, 0.0012005500000000 ] - [ -0.0006477800000000, -0.0000891300000000, 0.0001941100000000 ] - [ -0.0000582200000000, -0.0001597800000000, 0.0001088500000000 ] - [ -0.0005383300000000, 0.0000209800000000, -0.0002639700000000 ] - [ -0.0001706600000000, 0.0000698800000000, 0.0002798400000000 ] - [ -0.0003529900000000, -0.0001073600000000, -0.0001057700000000 ] - [ 0.0008522200000000, 0.0001497200000000, -0.0000278900000000 ] - [ -0.0003504500000000, 0.0000514800000000, -0.0000321800000000 ] - [ 0.0004988900000000, 0.0001762200000000, -0.0000172800000000 ] - [ -0.0003377400000000, 0.0000276900000000, -0.0000191900000000 ] - [ 0.0003225200000000, 0.0001712700000000, -0.0001473700000000 ] - [ -0.0000778800000000, 0.0001231700000000, 0.0001851600000000 ] - [ 0.0003217800000000, -0.0000789600000000, -0.0001044200000000 ] - [ 0.0000138900000000, 0.0001706900000000, 0.0001028900000000 ] - [ 0.0009786800000000, -0.0000656800000000, -0.0004020300000000 ] - [ -0.0003884000000000, -0.0000611500000000, -0.0000454300000000 ] - [ 0.0003043500000000, -0.0001396600000000, -0.0000142400000000 ] - [ -0.0002317700000000, -0.0000582300000000, -0.0000293300000000 ] - [ 0.0006100100000000, 0.0000725800000000, 0.0000249700000000 ] - [ -0.0004079000000000, -0.0001653900000000, 0.0000135900000000 ] - [ 0.0006867400000000, 0.0006614000000000, -0.0001736300000000 ] - [ -0.0003865500000000, -0.0001445200000000, -0.0000004200000000 ] - [ 0.0002594100000000, 0.0000708700000000, 0.0000309000000000 ] - [ -0.0003061300000000, 0.0001509800000000, 0.0000229300000000 ] - [ 0.0005723700000000, 0.0000508700000000, -0.0000041000000000 ] - [ -0.0004685500000000, 0.0001812600000000, 0.0000340900000000 ] - [ 0.0017439400000000, -0.0012323800000000, 0.0008615900000000 ] - [ -0.0002852400000000, 0.0001282000000000, 0.0001126200000000 ] - [ 0.0001685400000000, 0.0002318900000000, 0.0001601300000000 ] - [ -0.0002142100000000, 0.0004478600000000, 0.0000295600000000 ] - [ 0.0025567600000000, 0.0001505400000000, 0.0000663100000000 ] - [ 0.0024164900000000, -0.0004754700000000, -0.0002020800000000 ] - [ -0.0002948400000000, -0.0004862900000000, -0.0000695400000000 ] - [ -0.0002176500000000, -0.0003176900000000, -0.0000185300000000 ] - [ -0.0008018400000000, -0.0008918600000000, 0.0013912700000000 ] - [ 0.0007942200000000, -0.0004260000000000, 0.0000307700000000 ] - [ -0.0003214600000000, -0.0002929000000000, 0.0001998300000000 ] - [ 0.0004496000000000, -0.0004268500000000, 0.0000730100000000 ] - [ -0.0007682500000000, 0.0004965200000000, 0.0008475700000000 ] - [ 0.0005531900000000, -0.0005070000000000, -0.0002264600000000 ] - [ -0.0010547100000000, -0.0015559300000000, -0.0000282000000000 ] - [ 0.0005280400000000, -0.0000842900000000, -0.0002326100000000 ] - [ -0.0004515300000000, 0.0004792200000000, -0.0002357900000000 ] - [ 0.0003116900000000, 0.0002097200000000, -0.0000633100000000 ] - [ -0.0007328000000000, 0.0006953900000000, -0.0013036500000000 ] - [ 0.0006192300000000, 0.0004381200000000, -0.0000009500000000 ] - [ -0.0004792800000000, -0.0014418000000000, -0.0012286300000000 ] - [ 0.0006801300000000, 0.0006055600000000, 0.0002718900000000 ] - [ -0.0003554000000000, 0.0006071300000000, 0.0000276600000000 ] - [ 0.0006163900000000, 0.0002361700000000, 0.0002665600000000 ] - [ -0.0001638200000000, 0.0001422000000000, -0.0000907900000000 ] - [ -0.0002154200000000, 0.0005783600000000, -0.0000132800000000 ] - [ -0.0002306400000000, 0.0005370400000000, -0.0000173000000000 ] - [ -0.0000890700000000, 0.0001685900000000, -0.0001556000000000 ] - [ 0.0003106100000000, 0.0004107300000000, 0.0000771200000000 ] - [ 0.0003179000000000, 0.0002746600000000, 0.0000470600000000 ] - [ 0.0011614300000000, 0.0005536500000000, 0.0011875800000000 ] - [ 0.0012339500000000, 0.0005406000000000, -0.0010294200000000 ] - [ 0.0011602600000000, 0.0002474300000000, -0.0007746200000000 ] - [ 0.0014159600000000, -0.0011585300000000, 0.0007457200000000 ] - [ 0.0009939600000000, -0.0014219800000000, -0.0001895800000000 ] - [ 0.0007470800000000, 0.0004891300000000, 0.0001804300000000 ]- atom: 1 displacement: [ -0.0099999749786687, 0.0000000000000000, -0.0000223702033843 ] forces: - [ 0.0123351100000000, -0.0017587100000000, -0.0007471700000000 ] - [ -0.0004318900000000, 0.0003403200000000, -0.0001645800000000 ] - [ 0.0001537400000000, 0.0003271900000000, -0.0001555000000000 ] - [ -0.0002872100000000, 0.0003294600000000, -0.0001555300000000 ] - [ 0.0007350200000000, 0.0003752300000000, 0.0001165200000000 ] - [ -0.0002152200000000, 0.0002983300000000, 0.0001448100000000 ] - [ 0.0007352000000000, 0.0002626700000000, 0.0001118500000000 ] - [ -0.0002151300000000, 0.0003112800000000, 0.0001376600000000 ] - [ 0.0002684300000000, -0.0003109500000000, 0.0001549800000000 ] - [ -0.0001048400000000, -0.0003119500000000, 0.0001482700000000 ] - [ 0.0007983200000000, -0.0003616500000000, 0.0002398200000000 ] - [ -0.0002455300000000, -0.0002975700000000, 0.0001500600000000 ] - [ 0.0002219100000000, -0.0003285800000000, -0.0001378500000000 ] - [ -0.0003462200000000, -0.0003314700000000, -0.0001562700000000 ] - [ 0.0001824700000000, -0.0003000400000000, -0.0001377300000000 ] - [ -0.0002780800000000, -0.0003294100000000, -0.0001483600000000 ] - [ -0.0001619300000000, 0.0005012100000000, -0.0001880500000000 ] - [ 0.0001736700000000, 0.0001012200000000, -0.0001472600000000 ] - [ -0.0012505800000000, 0.0014222800000000, 0.0004184900000000 ] - [ 0.0004085800000000, 0.0005431000000000, 0.0000737800000000 ] - [ -0.0003769700000000, -0.0000041900000000, -0.0000619700000000 ] - [ 0.0000682500000000, -0.0003983500000000, -0.0001832900000000 ] - [ -0.0003293500000000, -0.0002475500000000, -0.0000005100000000 ] - [ -0.0001785000000000, -0.0002365300000000, 0.0000326700000000 ] - [ 0.0002346500000000, -0.0005250200000000, -0.0003141100000000 ] - [ 0.0003730200000000, -0.0001481200000000, -0.0000093400000000 ] - [ 0.0001984900000000, -0.0000574700000000, -0.0000884500000000 ] - [ 0.0004111200000000, -0.0003148000000000, -0.0000446400000000 ] - [ 0.0001568200000000, 0.0001237000000000, -0.0000043400000000 ] - [ 0.0004347000000000, 0.0003757800000000, -0.0000470500000000 ] - [ 0.0003149700000000, 0.0001760100000000, 0.0001582200000000 ] - [ 0.0006989300000000, 0.0000717600000000, -0.0002745100000000 ] - [ -0.0015275600000000, -0.0005775200000000, 0.0001102200000000 ] - [ 0.0000405600000000, 0.0000822900000000, -0.0000554400000000 ] - [ -0.0003610900000000, 0.0000345200000000, -0.0000039700000000 ] - [ -0.0000476900000000, 0.0003550800000000, -0.0000708900000000 ] - [ -0.0000307300000000, -0.0004221400000000, 0.0001414500000000 ] - [ 0.0003595000000000, -0.0001201100000000, 0.0002779100000000 ] - [ -0.0000385900000000, -0.0002659100000000, 0.0001690900000000 ] - [ 0.0001514400000000, -0.0003637800000000, 0.0001235700000000 ] - [ -0.0000937800000000, -0.0001968200000000, 0.0001009800000000 ] - [ 0.0000724800000000, -0.0003950200000000, -0.0001388300000000 ] - [ -0.0001066800000000, -0.0005598800000000, 0.0000272300000000 ] - [ 0.0001215400000000, -0.0001285900000000, -0.0001762300000000 ] - [ -0.0005959700000000, -0.0003668300000000, 0.0006915000000000 ] - [ 0.0006244700000000, 0.0000219800000000, 0.0002383600000000 ] - [ 0.0001265500000000, -0.0000970100000000, -0.0000416100000000 ] - [ 0.0003088000000000, -0.0000813300000000, 0.0000480200000000 ] - [ 0.0001827200000000, -0.0002496700000000, -0.0000691600000000 ] - [ 0.0001716900000000, -0.0002007800000000, 0.0006098200000000 ] - [ 0.0000229800000000, -0.0004869000000000, 0.0000764000000000 ] - [ 0.0000215400000000, -0.0000457800000000, 0.0003366600000000 ] - [ 0.0001954500000000, -0.0004988600000000, -0.0002888300000000 ] - [ 0.0000796000000000, -0.0001033600000000, -0.0000796500000000 ] - [ 0.0000787100000000, 0.0001841900000000, -0.0003901700000000 ] - [ 0.0001387500000000, -0.0007388400000000, 0.0000030000000000 ] - [ 0.0000060600000000, 0.0001146000000000, -0.0002832300000000 ] - [ -0.0000046700000000, 0.0003541400000000, -0.0001577000000000 ] - [ -0.0000017000000000, 0.0002804800000000, -0.0003075900000000 ] - [ 0.0000543000000000, 0.0001621600000000, -0.0000151400000000 ] - [ 0.0001120000000000, 0.0004653600000000, 0.0002546400000000 ] - [ 0.0002366000000000, -0.0000230500000000, 0.0001839600000000 ] - [ 0.0000644200000000, 0.0002355900000000, 0.0001842900000000 ] - [ 0.0000108000000000, 0.0002644900000000, 0.0002410400000000 ] - [ -0.0002860400000000, 0.0001826800000000, 0.0000037600000000 ] - [ -0.0001128700000000, 0.0000443000000000, -0.0000223900000000 ] - [ -0.0016800000000000, 0.0003339000000000, -0.0012720400000000 ] - [ 0.0002132400000000, 0.0002530400000000, -0.0001916400000000 ] - [ -0.0003761900000000, -0.0000045000000000, -0.0001073600000000 ] - [ 0.0001049800000000, -0.0001849300000000, 0.0002664300000000 ] - [ -0.0002631100000000, -0.0002334200000000, -0.0002784700000000 ] - [ -0.0000804800000000, -0.0000567700000000, 0.0001071700000000 ] - [ -0.0007868900000000, 0.0000571500000000, -0.0000240400000000 ] - [ 0.0004152400000000, 0.0001590100000000, -0.0000174000000000 ] - [ -0.0004345400000000, 0.0000347600000000, -0.0000331600000000 ] - [ 0.0004026700000000, 0.0001822000000000, -0.0000302100000000 ] - [ 0.0001118800000000, -0.0000068100000000, 0.0001448400000000 ] - [ 0.0005115800000000, 0.0000412700000000, -0.0001869800000000 ] - [ 0.0001120200000000, 0.0002425000000000, 0.0001019900000000 ] - [ 0.0004193200000000, -0.0000068400000000, -0.0001046600000000 ] - [ -0.0009084700000000, -0.0001395000000000, 0.0003471100000000 ] - [ 0.0004533900000000, -0.0001488500000000, -0.0000042000000000 ] - [ -0.0002394800000000, -0.0000704900000000, -0.0000353500000000 ] - [ 0.0002967100000000, -0.0001523300000000, -0.0000201900000000 ] - [ -0.0006744700000000, -0.0002827100000000, 0.0000244800000000 ] - [ 0.0003428300000000, -0.0000445200000000, 0.0000360800000000 ] - [ -0.0007569100000000, -0.0008788100000000, 0.0002242900000000 ] - [ 0.0003212900000000, -0.0000660700000000, 0.0000501500000000 ] - [ -0.0003243300000000, 0.0001392200000000, 0.0000184800000000 ] - [ 0.0002411200000000, 0.0000594300000000, 0.0000264400000000 ] - [ -0.0006370400000000, 0.0001601900000000, 0.0000538800000000 ] - [ 0.0004036100000000, 0.0000289300000000, 0.0000151600000000 ] - [ -0.0015644600000000, 0.0017670400000000, -0.0005539800000000 ] - [ 0.0003800500000000, 0.0004896300000000, 0.0001660600000000 ] - [ -0.0000732200000000, 0.0003851600000000, 0.0001193100000000 ] - [ 0.0003081400000000, 0.0001692500000000, 0.0002491900000000 ] - [ -0.0030839500000000, -0.0008735000000000, -0.0001759100000000 ] - [ -0.0029906900000000, -0.0002463300000000, 0.0000912500000000 ] - [ -0.0002569000000000, -0.0002388700000000, -0.0000419000000000 ] - [ -0.0003340700000000, -0.0004076900000000, -0.0000935300000000 ] - [ 0.0009284600000000, 0.0001593400000000, -0.0011013300000000 ] - [ -0.0006604900000000, -0.0003034000000000, 0.0002569600000000 ] - [ 0.0004557900000000, -0.0004356200000000, 0.0000871200000000 ] - [ -0.0003150100000000, -0.0003019600000000, 0.0002134400000000 ] - [ 0.0006356900000000, -0.0012259300000000, -0.0011376100000000 ] - [ -0.0006875900000000, -0.0002221400000000, -0.0000606800000000 ] - [ 0.0009265700000000, 0.0008302100000000, -0.0002579600000000 ] - [ -0.0006619300000000, -0.0006431600000000, -0.0000547400000000 ] - [ 0.0003169800000000, 0.0002498000000000, -0.0000499200000000 ] - [ -0.0004465000000000, 0.0005191100000000, -0.0002228400000000 ] - [ 0.0006048900000000, 0.0000295900000000, 0.0010180900000000 ] - [ -0.0007540500000000, 0.0002906700000000, -0.0002848500000000 ] - [ 0.0006096000000000, 0.0021642700000000, 0.0015105000000000 ] - [ -0.0005458000000000, 0.0001225300000000, 0.0000147600000000 ] - [ 0.0004825800000000, 0.0001180200000000, 0.0002615400000000 ] - [ -0.0004817700000000, 0.0004932300000000, 0.0000200400000000 ] - [ -0.0003873500000000, 0.0005822800000000, -0.0000213600000000 ] - [ -0.0003357800000000, 0.0001466300000000, -0.0000985700000000 ] - [ -0.0003208100000000, 0.0001876900000000, -0.0000935500000000 ] - [ -0.0004621700000000, 0.0005560800000000, 0.0000441300000000 ] - [ 0.0002405300000000, 0.0003144800000000, 0.0000340900000000 ] - [ 0.0002335800000000, 0.0004502700000000, 0.0000646200000000 ] - [ -0.0006100800000000, 0.0001723500000000, -0.0010765400000000 ] - [ -0.0006822100000000, 0.0001847100000000, 0.0011393500000000 ] - [ -0.0006096800000000, -0.0009731900000000, 0.0008850600000000 ] - [ -0.0008650800000000, 0.0004336200000000, -0.0006353600000000 ] - [ -0.0004413600000000, 0.0006960500000000, 0.0003010600000000 ] - [ -0.0001954600000000, -0.0012121000000000, -0.0000684000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020234000000000, -0.0128944500000000, 0.0033403500000000 ] - [ -0.0000912100000000, 0.0002170700000000, -0.0001393800000000 ] - [ -0.0000781000000000, 0.0006276700000000, -0.0001504900000000 ] - [ -0.0000803100000000, 0.0004080400000000, -0.0001317600000000 ] - [ 0.0000169300000000, 0.0013388200000000, -0.0005698600000000 ] - [ 0.0000618600000000, 0.0003246700000000, 0.0001516900000000 ] - [ 0.0001229400000000, 0.0013483000000000, 0.0009433100000000 ] - [ 0.0000492900000000, 0.0003246600000000, 0.0001692100000000 ] - [ 0.0000615400000000, -0.0000800800000000, 0.0001639500000000 ] - [ 0.0000626000000000, -0.0002530500000000, 0.0001522000000000 ] - [ 0.0001130600000000, -0.0008039700000000, -0.0002458700000000 ] - [ 0.0000483000000000, -0.0003746900000000, 0.0001283900000000 ] - [ -0.0000801800000000, -0.0002516100000000, -0.0000285500000000 ] - [ -0.0000823900000000, -0.0003367800000000, -0.0001789100000000 ] - [ -0.0000508500000000, -0.0002875300000000, -0.0002252100000000 ] - [ -0.0000804800000000, -0.0003127900000000, -0.0001617200000000 ] - [ -0.0001484400000000, 0.0000527900000000, -0.0000760400000000 ] - [ 0.0000369600000000, 0.0000799200000000, -0.0001533500000000 ] - [ -0.0006225000000000, 0.0018299600000000, 0.0003856000000000 ] - [ -0.0000489200000000, 0.0004589500000000, -0.0001190900000000 ] - [ -0.0003598200000000, 0.0001181000000000, -0.0000965400000000 ] - [ -0.0002405700000000, -0.0001313700000000, -0.0000064600000000 ] - [ -0.0002486200000000, -0.0003994100000000, 0.0000908900000000 ] - [ -0.0002819300000000, -0.0003499900000000, 0.0000836800000000 ] - [ 0.0004296200000000, -0.0005049000000000, -0.0002639700000000 ] - [ 0.0002427300000000, -0.0002900200000000, -0.0000133500000000 ] - [ 0.0000503100000000, -0.0001749200000000, 0.0001690800000000 ] - [ 0.0002988500000000, -0.0002019800000000, -0.0000208000000000 ] - [ 0.0003101900000000, -0.0000024200000000, 0.0000185700000000 ] - [ 0.0001883800000000, 0.0000052300000000, 0.0000040800000000 ] - [ -0.0001369400000000, 0.0011005600000000, -0.0000036100000000 ] - [ 0.0003644100000000, 0.0003889800000000, -0.0000803400000000 ] - [ 0.0002255700000000, 0.0013774100000000, 0.0000945600000000 ] - [ -0.0001475400000000, 0.0003384200000000, -0.0000493900000000 ] - [ -0.0000289300000000, -0.0000754900000000, -0.0000733000000000 ] - [ -0.0003286700000000, 0.0001287900000000, 0.0000668400000000 ] - [ 0.0001204700000000, -0.0001403400000000, 0.0000486600000000 ] - [ 0.0001354200000000, -0.0001143800000000, 0.0002062800000000 ] - [ 0.0000049200000000, -0.0004185800000000, 0.0001906700000000 ] - [ 0.0000610600000000, -0.0004316000000000, 0.0001747900000000 ] - [ -0.0002434700000000, -0.0005147400000000, -0.0004153900000000 ] - [ -0.0000331500000000, -0.0004022000000000, -0.0001212600000000 ] - [ 0.0000875800000000, -0.0002224600000000, 0.0000839500000000 ] - [ -0.0000499800000000, -0.0002221400000000, -0.0001182600000000 ] - [ 0.0003164200000000, 0.0002777100000000, -0.0001105400000000 ] - [ 0.0003644200000000, 0.0000386300000000, 0.0000984100000000 ] - [ 0.0001389300000000, -0.0004763400000000, -0.0000319500000000 ] - [ 0.0001762800000000, -0.0002057000000000, -0.0000285100000000 ] - [ -0.0000244600000000, 0.0001579700000000, 0.0002981800000000 ] - [ 0.0001626100000000, 0.0000845400000000, 0.0003040300000000 ] - [ 0.0000021500000000, -0.0005306100000000, 0.0001248500000000 ] - [ -0.0000237800000000, -0.0004378700000000, 0.0001539000000000 ] - [ 0.0001961300000000, -0.0006173600000000, -0.0001567500000000 ] - [ -0.0002880900000000, -0.0005217000000000, -0.0001896600000000 ] - [ -0.0002715800000000, -0.0000309400000000, -0.0002849600000000 ] - [ 0.0003006500000000, -0.0001251000000000, -0.0003189200000000 ] - [ -0.0000076500000000, 0.0001103700000000, -0.0002439200000000 ] - [ -0.0000609500000000, 0.0001319300000000, -0.0002279900000000 ] - [ 0.0000074400000000, 0.0004800800000000, -0.0001730700000000 ] - [ -0.0000405000000000, 0.0003510000000000, -0.0000580800000000 ] - [ -0.0001166400000000, 0.0005146700000000, 0.0000546300000000 ] - [ 0.0001911800000000, 0.0004525500000000, 0.0001081100000000 ] - [ 0.0002895300000000, -0.0001966400000000, 0.0004687900000000 ] - [ -0.0003671100000000, 0.0000646100000000, 0.0004444600000000 ] - [ -0.0003093900000000, -0.0002256000000000, -0.0000146300000000 ] - [ -0.0002161000000000, -0.0000102200000000, -0.0000235000000000 ] - [ -0.0003316000000000, 0.0004450000000000, -0.0003140100000000 ] - [ -0.0002226700000000, 0.0001515700000000, 0.0000383700000000 ] - [ -0.0002566600000000, -0.0001540600000000, 0.0001350500000000 ] - [ -0.0000050500000000, -0.0001355400000000, 0.0002231000000000 ] - [ -0.0001676700000000, -0.0000490400000000, -0.0002010700000000 ] - [ -0.0003120100000000, -0.0000148100000000, -0.0000277800000000 ] - [ 0.0000808400000000, -0.0002094200000000, -0.0006610100000000 ] - [ 0.0000476900000000, 0.0001686200000000, -0.0000561900000000 ] - [ 0.0000344700000000, -0.0002812400000000, 0.0002318900000000 ] - [ 0.0000288500000000, 0.0000382100000000, 0.0000130700000000 ] - [ 0.0003260600000000, 0.0001888000000000, 0.0001994400000000 ] - [ -0.0000019200000000, 0.0002311900000000, 0.0002204100000000 ] - [ 0.0001688700000000, -0.0000295000000000, -0.0000807600000000 ] - [ 0.0003486300000000, -0.0000000800000000, -0.0000767800000000 ] - [ 0.0001659600000000, 0.0011536800000000, -0.0007875600000000 ] - [ 0.0000314000000000, -0.0000269200000000, -0.0000119200000000 ] - [ 0.0000600900000000, -0.0003006400000000, -0.0001035800000000 ] - [ 0.0000540500000000, -0.0001784300000000, -0.0000389500000000 ] - [ -0.0000227100000000, -0.0004533000000000, -0.0001597400000000 ] - [ -0.0000300000000000, -0.0001297100000000, 0.0000225900000000 ] - [ 0.0008794500000000, 0.0041532500000000, -0.0010933800000000 ] - [ -0.0000264800000000, -0.0000756600000000, 0.0000068000000000 ] - [ -0.0000189200000000, -0.0000452800000000, -0.0000189900000000 ] - [ -0.0000149200000000, 0.0000312500000000, 0.0000126000000000 ] - [ -0.0001038500000000, 0.0003683900000000, 0.0000616500000000 ] - [ -0.0000195100000000, 0.0001815000000000, 0.0000587700000000 ] - [ -0.0007556100000000, 0.0019918200000000, -0.0004598800000000 ] - [ -0.0000186500000000, 0.0005499000000000, 0.0000678900000000 ] - [ -0.0002068900000000, 0.0000415900000000, 0.0000477900000000 ] - [ 0.0001520600000000, 0.0001143200000000, 0.0002130400000000 ] - [ -0.0001783700000000, -0.0018203900000000, -0.0002176100000000 ] - [ -0.0007854600000000, -0.0018790300000000, -0.0001142500000000 ] - [ -0.0001387900000000, 0.0001578200000000, -0.0000419400000000 ] - [ -0.0002500000000000, 0.0001806600000000, -0.0001046800000000 ] - [ -0.0005353400000000, -0.0015528500000000, 0.0003460500000000 ] - [ 0.0000969300000000, -0.0006498200000000, 0.0001587400000000 ] - [ 0.0000734400000000, -0.0000130400000000, 0.0001003900000000 ] - [ 0.0000276500000000, -0.0001252100000000, 0.0000877200000000 ] - [ 0.0006756700000000, 0.0008320700000000, 0.0007359400000000 ] - [ -0.0002136200000000, -0.0003082700000000, -0.0000567400000000 ] - [ -0.0019655800000000, 0.0005007500000000, -0.0009922500000000 ] - [ 0.0001117600000000, -0.0004165700000000, -0.0001813800000000 ] - [ -0.0000477500000000, 0.0007660100000000, -0.0002113300000000 ] - [ -0.0000711500000000, 0.0006076100000000, -0.0001982900000000 ] - [ 0.0003610800000000, -0.0008736500000000, 0.0005591400000000 ] - [ -0.0000950000000000, 0.0001104700000000, -0.0001376400000000 ] - [ -0.0014107900000000, 0.0011362900000000, 0.0014856100000000 ] - [ 0.0002183500000000, 0.0002080400000000, 0.0002354300000000 ] - [ 0.0016467800000000, 0.0017287700000000, -0.0005536100000000 ] - [ -0.0001052600000000, 0.0005145400000000, 0.0000888100000000 ] - [ -0.0004466000000000, 0.0003612300000000, -0.0000955600000000 ] - [ -0.0001096400000000, 0.0002908800000000, -0.0000936900000000 ] - [ -0.0001011800000000, 0.0003568000000000, -0.0002048700000000 ] - [ -0.0004627900000000, 0.0004194300000000, -0.0001018400000000 ] - [ 0.0004066700000000, 0.0007956300000000, 0.0000339900000000 ] - [ 0.0002857500000000, 0.0007379500000000, -0.0000307700000000 ] - [ -0.0000940500000000, -0.0000534100000000, -0.0004229000000000 ] - [ 0.0002762500000000, 0.0000691300000000, 0.0000640600000000 ] - [ 0.0013391600000000, 0.0000218500000000, -0.0009479600000000 ] - [ -0.0007679500000000, 0.0002263800000000, -0.0005992800000000 ] - [ -0.0003702800000000, 0.0003875800000000, 0.0003406900000000 ] - [ 0.0006939900000000, -0.0000055500000000, 0.0001924300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0021667500000000, 0.0133785000000000, -0.0036293300000000 ] - [ -0.0000477700000000, 0.0004201800000000, -0.0001623100000000 ] - [ -0.0000607600000000, 0.0000089200000000, -0.0001509700000000 ] - [ -0.0000586000000000, 0.0002290900000000, -0.0001698300000000 ] - [ 0.0001226700000000, -0.0007108800000000, 0.0008801000000000 ] - [ 0.0000767100000000, 0.0003122700000000, 0.0001500400000000 ] - [ 0.0000162800000000, -0.0007017000000000, -0.0006338100000000 ] - [ 0.0000894900000000, 0.0003122100000000, 0.0001323800000000 ] - [ 0.0000772500000000, -0.0005575700000000, 0.0001371000000000 ] - [ 0.0000760900000000, -0.0003842700000000, 0.0001493900000000 ] - [ 0.0000258200000000, 0.0001641900000000, 0.0005495200000000 ] - [ 0.0000903300000000, -0.0002626600000000, 0.0001731800000000 ] - [ -0.0000585500000000, -0.0003846600000000, -0.0002741800000000 ] - [ -0.0000566200000000, -0.0003000400000000, -0.0001227900000000 ] - [ -0.0000880300000000, -0.0003496000000000, -0.0000765900000000 ] - [ -0.0000584700000000, -0.0003243100000000, -0.0001399500000000 ] - [ 0.0000543600000000, 0.0005641600000000, -0.0002030200000000 ] - [ -0.0001316200000000, 0.0005360400000000, -0.0001259000000000 ] - [ 0.0004812400000000, -0.0011807000000000, -0.0006383400000000 ] - [ -0.0000456500000000, 0.0001585300000000, -0.0001598100000000 ] - [ -0.0001643700000000, -0.0005877600000000, 0.0001442100000000 ] - [ -0.0002827100000000, -0.0003390900000000, 0.0000532600000000 ] - [ -0.0002754000000000, -0.0000702300000000, -0.0000434200000000 ] - [ -0.0002421500000000, -0.0001198300000000, -0.0000359400000000 ] - [ 0.0000940400000000, 0.0000352000000000, 0.0002173100000000 ] - [ 0.0002815000000000, -0.0001799700000000, -0.0000344300000000 ] - [ 0.0004726900000000, -0.0002947200000000, -0.0002156700000000 ] - [ 0.0002251600000000, -0.0002674300000000, -0.0000268300000000 ] - [ 0.0002130700000000, 0.0004720300000000, -0.0000662700000000 ] - [ 0.0003359600000000, 0.0004641200000000, -0.0000518200000000 ] - [ 0.0006736800000000, -0.0006196000000000, -0.0000358000000000 ] - [ 0.0001595300000000, 0.0000810500000000, 0.0000327100000000 ] - [ -0.0008116700000000, -0.0009598400000000, -0.0000393700000000 ] - [ -0.0003765400000000, 0.0001311700000000, 0.0000967500000000 ] - [ -0.0004936200000000, 0.0005446600000000, 0.0001207300000000 ] - [ -0.0001952500000000, 0.0003411900000000, -0.0000194400000000 ] - [ -0.0000257100000000, -0.0004770300000000, 0.0002301400000000 ] - [ -0.0000410600000000, -0.0005033500000000, 0.0000721600000000 ] - [ 0.0000895700000000, -0.0001983200000000, 0.0000883800000000 ] - [ 0.0000340500000000, -0.0001852700000000, 0.0001044500000000 ] - [ 0.0001488500000000, -0.0001024000000000, 0.0001376200000000 ] - [ -0.0000616800000000, -0.0002149900000000, -0.0001572700000000 ] - [ -0.0001821700000000, -0.0003932700000000, -0.0003623200000000 ] - [ -0.0000443700000000, -0.0003940600000000, -0.0001606000000000 ] - [ 0.0001155000000000, -0.0004423300000000, 0.0001131900000000 ] - [ 0.0000695800000000, -0.0002031300000000, -0.0000992900000000 ] - [ 0.0002943300000000, 0.0003119400000000, 0.0000306400000000 ] - [ 0.0002583600000000, 0.0000412800000000, 0.0000270300000000 ] - [ 0.0000650200000000, -0.0006499200000000, 0.0001263600000000 ] - [ -0.0001225300000000, -0.0005765100000000, 0.0001211100000000 ] - [ 0.0000385600000000, 0.0000395000000000, 0.0003005100000000 ] - [ 0.0000638100000000, -0.0000537800000000, 0.0002713000000000 ] - [ -0.0002373300000000, 0.0001251300000000, -0.0002700700000000 ] - [ 0.0002474500000000, 0.0000292700000000, -0.0002368300000000 ] - [ 0.0002297600000000, -0.0004604400000000, -0.0001416300000000 ] - [ -0.0003406700000000, -0.0003657400000000, -0.0001078200000000 ] - [ -0.0000327500000000, 0.0003810000000000, -0.0001812500000000 ] - [ 0.0000209100000000, 0.0003595800000000, -0.0001971800000000 ] - [ -0.0000473800000000, 0.0000128000000000, -0.0002523200000000 ] - [ -0.0000001100000000, 0.0001412600000000, -0.0003676000000000 ] - [ 0.0001582700000000, -0.0000235100000000, 0.0003723400000000 ] - [ -0.0001511500000000, 0.0000381300000000, 0.0003186700000000 ] - [ -0.0002472200000000, 0.0006868400000000, -0.0000412400000000 ] - [ 0.0004077100000000, 0.0004272700000000, -0.0000179600000000 ] - [ -0.0001237800000000, 0.0003900600000000, 0.0000161200000000 ] - [ -0.0002184300000000, 0.0001743300000000, 0.0000248100000000 ] - [ -0.0001032900000000, -0.0002840600000000, 0.0003159800000000 ] - [ -0.0002111000000000, 0.0000131300000000, -0.0000366300000000 ] - [ -0.0001773300000000, -0.0000106500000000, -0.0001337700000000 ] - [ -0.0004283400000000, -0.0000289900000000, -0.0002201900000000 ] - [ -0.0002660800000000, -0.0001144500000000, 0.0002030900000000 ] - [ -0.0001220100000000, -0.0001491800000000, 0.0000297000000000 ] - [ -0.0000172800000000, 0.0004139000000000, 0.0006102400000000 ] - [ 0.0000171900000000, 0.0000410600000000, 0.0000069400000000 ] - [ 0.0000303500000000, 0.0004916400000000, -0.0002821600000000 ] - [ 0.0000360400000000, 0.0001715100000000, -0.0000623800000000 ] - [ 0.0001081200000000, -0.0000249300000000, -0.0002020500000000 ] - [ 0.0004361500000000, -0.0000670500000000, -0.0002221900000000 ] - [ 0.0002646000000000, 0.0001939400000000, 0.0000785000000000 ] - [ 0.0000851000000000, 0.0001641900000000, 0.0000751600000000 ] - [ -0.0001003900000000, -0.0013608800000000, 0.0007527000000000 ] - [ 0.0000336800000000, -0.0001829200000000, -0.0000375100000000 ] - [ 0.0000046700000000, 0.0000900600000000, 0.0000536200000000 ] - [ 0.0000110200000000, -0.0000317500000000, -0.0000103100000000 ] - [ -0.0000424400000000, 0.0002458700000000, 0.0002119000000000 ] - [ -0.0000348100000000, -0.0000801100000000, 0.0000268600000000 ] - [ -0.0009007500000000, -0.0041403000000000, 0.0010527000000000 ] - [ -0.0000384300000000, -0.0001341400000000, 0.0000424800000000 ] - [ -0.0000461400000000, 0.0002550900000000, 0.0000681000000000 ] - [ -0.0000498700000000, 0.0001785700000000, 0.0000365400000000 ] - [ 0.0000386000000000, -0.0001577100000000, -0.0000125000000000 ] - [ -0.0000452900000000, 0.0000284800000000, -0.0000095500000000 ] - [ 0.0009204700000000, -0.0014217000000000, 0.0007602900000000 ] - [ 0.0001138400000000, 0.0000668200000000, 0.0002107200000000 ] - [ 0.0003002800000000, 0.0005746000000000, 0.0002309100000000 ] - [ -0.0000577700000000, 0.0005031500000000, 0.0000655400000000 ] - [ -0.0003778700000000, 0.0010945200000000, 0.0001035300000000 ] - [ 0.0002378200000000, 0.0011545000000000, 0.0000002800000000 ] - [ -0.0004111400000000, -0.0008826400000000, -0.0000688400000000 ] - [ -0.0003023200000000, -0.0009060700000000, -0.0000065900000000 ] - [ 0.0006644300000000, 0.0008222300000000, -0.0000622100000000 ] - [ 0.0000370600000000, -0.0000794600000000, 0.0001279200000000 ] - [ 0.0000619700000000, -0.0007152900000000, 0.0001864400000000 ] - [ 0.0001065700000000, -0.0006032600000000, 0.0001982300000000 ] - [ -0.0008154400000000, -0.0015635700000000, -0.0010260700000000 ] - [ 0.0000791000000000, -0.0004196300000000, -0.0002299900000000 ] - [ 0.0018201900000000, -0.0012256000000000, 0.0006993600000000 ] - [ -0.0002451200000000, -0.0003122800000000, -0.0001056600000000 ] - [ -0.0000873800000000, -0.0000374100000000, -0.0000737400000000 ] - [ -0.0000636700000000, 0.0001209700000000, -0.0000875100000000 ] - [ -0.0004924200000000, 0.0015984800000000, -0.0008460000000000 ] - [ -0.0000403000000000, 0.0006175800000000, -0.0001480700000000 ] - [ 0.0015559400000000, -0.0004082700000000, -0.0012069400000000 ] - [ -0.0000846900000000, 0.0005205800000000, 0.0000510000000000 ] - [ -0.0015107900000000, -0.0009954800000000, 0.0008386200000000 ] - [ 0.0002390600000000, 0.0002137600000000, 0.0001982500000000 ] - [ -0.0001041700000000, 0.0003644500000000, -0.0000164200000000 ] - [ -0.0004423900000000, 0.0004349100000000, -0.0000178300000000 ] - [ -0.0004492100000000, 0.0003673200000000, 0.0000931600000000 ] - [ -0.0000887200000000, 0.0003046400000000, -0.0000100400000000 ] - [ 0.0001438200000000, -0.0000696800000000, 0.0000762800000000 ] - [ 0.0002665000000000, -0.0000123200000000, 0.0001415300000000 ] - [ 0.0006480500000000, 0.0007799500000000, 0.0005371500000000 ] - [ 0.0002711800000000, 0.0006554000000000, 0.0000505900000000 ] - [ -0.0007890100000000, -0.0007475900000000, 0.0010590800000000 ] - [ 0.0013173400000000, -0.0009503500000000, 0.0007090600000000 ] - [ 0.0009229400000000, -0.0011153700000000, -0.0002293800000000 ] - [ -0.0001428700000000, -0.0007212100000000, -0.0000802800000000 ]- atom: 1 displacement: [ -0.0000188321081260, 0.0000000000000000, 0.0099999822675695 ] forces: - [ 0.0006120900000000, 0.0037955200000000, -0.0107268100000000 ] - [ -0.0000561000000000, 0.0003313900000000, -0.0001974500000000 ] - [ -0.0000641700000000, 0.0003200600000000, -0.0002208800000000 ] - [ -0.0000649600000000, 0.0003389800000000, -0.0001649000000000 ] - [ 0.0001088200000000, -0.0004696400000000, 0.0000386600000000 ] - [ 0.0000820200000000, 0.0003012900000000, 0.0001408900000000 ] - [ 0.0001049100000000, 0.0010456000000000, 0.0000390000000000 ] - [ 0.0000750000000000, 0.0003189500000000, 0.0001408000000000 ] - [ 0.0000654700000000, -0.0003067100000000, 0.0002037700000000 ] - [ 0.0000715800000000, -0.0003185400000000, 0.0001544000000000 ] - [ -0.0000199100000000, -0.0007152200000000, 0.0017514700000000 ] - [ 0.0000694000000000, -0.0003423400000000, 0.0001647500000000 ] - [ -0.0000832100000000, -0.0004428900000000, 0.0004302200000000 ] - [ -0.0000644700000000, -0.0002917000000000, -0.0001185100000000 ] - [ -0.0000823000000000, -0.0002450300000000, 0.0000036000000000 ] - [ -0.0000722400000000, -0.0003088600000000, -0.0001219900000000 ] - [ -0.0000403400000000, 0.0003492200000000, -0.0000809600000000 ] - [ -0.0000598800000000, 0.0003467300000000, -0.0000955000000000 ] - [ -0.0002569700000000, 0.0009649400000000, 0.0006243100000000 ] - [ -0.0000409800000000, 0.0003720100000000, -0.0000522300000000 ] - [ -0.0000701100000000, -0.0001632700000000, -0.0004555900000000 ] - [ -0.0000935000000000, -0.0003171400000000, -0.0001995600000000 ] - [ -0.0002572900000000, -0.0002362600000000, -0.0000474600000000 ] - [ -0.0002506600000000, -0.0002312000000000, -0.0000175900000000 ] - [ 0.0003956200000000, -0.0002885600000000, -0.0001651900000000 ] - [ 0.0002710500000000, -0.0002308500000000, -0.0000554100000000 ] - [ 0.0003910700000000, -0.0001221000000000, -0.0002085100000000 ] - [ 0.0002710300000000, -0.0001994700000000, -0.0000786400000000 ] - [ 0.0002482800000000, 0.0002922900000000, 0.0000300000000000 ] - [ 0.0002650700000000, 0.0002295600000000, 0.0000006500000000 ] - [ -0.0003980000000000, 0.0003219900000000, 0.0005489600000000 ] - [ 0.0002269400000000, 0.0003123100000000, 0.0000945900000000 ] - [ -0.0003969900000000, 0.0002216600000000, 0.0003977700000000 ] - [ -0.0003742400000000, 0.0002840300000000, 0.0001196200000000 ] - [ -0.0003798400000000, 0.0002472400000000, 0.0002781800000000 ] - [ -0.0003516200000000, 0.0001849600000000, 0.0001408400000000 ] - [ 0.0000382100000000, -0.0002447400000000, -0.0004386800000000 ] - [ -0.0001379100000000, -0.0004326400000000, -0.0000453400000000 ] - [ 0.0000706400000000, -0.0003185600000000, 0.0000634800000000 ] - [ 0.0000169100000000, -0.0003094200000000, 0.0000902000000000 ] - [ -0.0001513600000000, -0.0003765900000000, -0.0001738600000000 ] - [ -0.0000631500000000, -0.0003068500000000, -0.0001703500000000 ] - [ -0.0001332000000000, -0.0001659000000000, -0.0004293100000000 ] - [ -0.0000216000000000, -0.0002319100000000, -0.0002068700000000 ] - [ 0.0000738500000000, -0.0003363800000000, 0.0012529300000000 ] - [ 0.0002049300000000, -0.0001125500000000, 0.0001511900000000 ] - [ 0.0002931600000000, -0.0000014800000000, 0.0000298000000000 ] - [ 0.0002067600000000, -0.0000829400000000, 0.0000378100000000 ] - [ 0.0003022800000000, -0.0001355600000000, 0.0003969900000000 ] - [ -0.0002692700000000, -0.0001526000000000, 0.0004928400000000 ] - [ 0.0000149600000000, -0.0003495900000000, 0.0002250400000000 ] - [ 0.0000118600000000, -0.0003490000000000, 0.0002111600000000 ] - [ 0.0001109600000000, -0.0003430500000000, 0.0000318900000000 ] - [ -0.0001465000000000, -0.0002373700000000, -0.0000582300000000 ] - [ 0.0000529900000000, -0.0003105600000000, 0.0000391500000000 ] - [ -0.0001123800000000, -0.0002205600000000, 0.0001239600000000 ] - [ -0.0000325800000000, 0.0002333800000000, -0.0002896100000000 ] - [ -0.0000022200000000, 0.0002495000000000, -0.0002834800000000 ] - [ -0.0003179700000000, -0.0000430200000000, -0.0006764100000000 ] - [ 0.0003298100000000, 0.0002160300000000, -0.0006380000000000 ] - [ -0.0000927700000000, 0.0001663700000000, 0.0001082600000000 ] - [ 0.0002185200000000, 0.0001060700000000, 0.0000040100000000 ] - [ -0.0001505100000000, 0.0003924700000000, 0.0000588600000000 ] - [ 0.0001703600000000, 0.0002576700000000, 0.0001103800000000 ] - [ -0.0002812700000000, 0.0000050200000000, 0.0000065700000000 ] - [ -0.0002234600000000, 0.0000743200000000, 0.0000127400000000 ] - [ 0.0005085800000000, -0.0002588700000000, 0.0014593000000000 ] - [ -0.0002101300000000, 0.0000875600000000, 0.0001514900000000 ] - [ -0.0000003200000000, 0.0000516100000000, -0.0000729200000000 ] - [ -0.0002650300000000, -0.0000686600000000, -0.0000885500000000 ] - [ -0.0000618800000000, -0.0003472600000000, -0.0001124000000000 ] - [ -0.0002254900000000, -0.0001023400000000, -0.0000468700000000 ] - [ 0.0001226600000000, -0.0010515400000000, -0.0004428400000000 ] - [ 0.0000275500000000, 0.0000931200000000, -0.0000181100000000 ] - [ 0.0001355700000000, 0.0002512400000000, -0.0001571900000000 ] - [ 0.0000399100000000, 0.0001114800000000, -0.0000196400000000 ] - [ -0.0001188200000000, 0.0002605400000000, -0.0001424500000000 ] - [ 0.0002255100000000, 0.0001176100000000, -0.0000504800000000 ] - [ 0.0001442700000000, -0.0000144500000000, -0.0000793000000000 ] - [ 0.0002481400000000, 0.0000637100000000, -0.0001009300000000 ] - [ -0.0007606100000000, -0.0019939000000000, 0.0030457500000000 ] - [ 0.0000226800000000, -0.0000826900000000, -0.0000239400000000 ] - [ 0.0000128900000000, -0.0001370300000000, -0.0000135100000000 ] - [ 0.0000225300000000, -0.0001109100000000, -0.0000298000000000 ] - [ -0.0001119300000000, -0.0002823700000000, 0.0002422700000000 ] - [ -0.0000393700000000, -0.0001281600000000, 0.0000585900000000 ] - [ -0.0003343600000000, -0.0014272400000000, 0.0006688600000000 ] - [ -0.0000413800000000, -0.0001023100000000, 0.0000465000000000 ] - [ -0.0000282500000000, 0.0001230000000000, -0.0000304300000000 ] - [ -0.0000358700000000, 0.0001021400000000, 0.0000100900000000 ] - [ -0.0000277900000000, -0.0001405300000000, -0.0004002300000000 ] - [ -0.0000109100000000, 0.0000691400000000, -0.0000147700000000 ] - [ 0.0004017800000000, -0.0001431600000000, 0.0007348700000000 ] - [ 0.0001072400000000, 0.0003145200000000, 0.0002135100000000 ] - [ 0.0001506300000000, 0.0003233000000000, 0.0002739200000000 ] - [ 0.0001475700000000, 0.0002491600000000, 0.0002505000000000 ] - [ -0.0001693400000000, -0.0005238700000000, -0.0018330300000000 ] - [ -0.0003402700000000, -0.0004933800000000, -0.0015558400000000 ] - [ -0.0003200300000000, -0.0003365000000000, -0.0001893500000000 ] - [ -0.0002536200000000, -0.0003411900000000, -0.0001716800000000 ] - [ 0.0022506000000000, -0.0002476100000000, 0.0018584500000000 ] - [ -0.0001112300000000, -0.0003670800000000, 0.0002625400000000 ] - [ 0.0000898100000000, -0.0003160700000000, 0.0001797600000000 ] - [ 0.0000553100000000, -0.0003361800000000, 0.0001716500000000 ] - [ 0.0007572900000000, 0.0001962300000000, -0.0007550000000000 ] - [ -0.0001478000000000, -0.0003357700000000, -0.0002627400000000 ] - [ 0.0005853900000000, -0.0014272100000000, -0.0001227800000000 ] - [ -0.0001095900000000, -0.0004068200000000, -0.0001869300000000 ] - [ -0.0000816000000000, 0.0002638800000000, -0.0000811400000000 ] - [ -0.0000471700000000, 0.0003486500000000, -0.0001068800000000 ] - [ -0.0017349500000000, 0.0013428200000000, 0.0013793100000000 ] - [ 0.0000868600000000, 0.0003430800000000, -0.0000144100000000 ] - [ -0.0012313600000000, 0.0017305400000000, -0.0003065200000000 ] - [ 0.0001631400000000, 0.0004117500000000, 0.0000487300000000 ] - [ -0.0005864300000000, -0.0000791600000000, 0.0003730800000000 ] - [ 0.0001422600000000, 0.0003676800000000, 0.0000963400000000 ] - [ -0.0001764700000000, 0.0003778400000000, 0.0003611500000000 ] - [ -0.0003484500000000, 0.0003863500000000, 0.0002469700000000 ] - [ -0.0003282500000000, 0.0004765600000000, 0.0002514200000000 ] - [ -0.0002301600000000, 0.0003980100000000, 0.0002651700000000 ] - [ 0.0003396600000000, 0.0003462400000000, 0.0001421600000000 ] - [ 0.0002188200000000, 0.0003792900000000, 0.0001319800000000 ] - [ 0.0009713100000000, 0.0005619900000000, 0.0013183200000000 ] - [ -0.0004100100000000, 0.0002043400000000, 0.0011333300000000 ] - [ 0.0001895700000000, -0.0005460400000000, -0.0001495100000000 ] - [ 0.0005631700000000, -0.0006534900000000, 0.0000209900000000 ] - [ -0.0002347900000000, 0.0002641800000000, -0.0000399900000000 ] - [ 0.0006423500000000, 0.0001956900000000, -0.0001093200000000 ]- atom: 1 displacement: [ 0.0000188321081260, 0.0000000000000000, -0.0099999822675695 ] forces: - [ -0.0007228300000000, -0.0031665800000000, 0.0103102000000000 ] - [ -0.0000825900000000, 0.0003071600000000, -0.0001028500000000 ] - [ -0.0000745900000000, 0.0003183600000000, -0.0000795900000000 ] - [ -0.0000737500000000, 0.0002996900000000, -0.0001353700000000 ] - [ 0.0000302300000000, 0.0011059700000000, 0.0002587300000000 ] - [ 0.0000567500000000, 0.0003369500000000, 0.0001593800000000 ] - [ 0.0000336500000000, -0.0004054100000000, 0.0002591300000000 ] - [ 0.0000639000000000, 0.0003194100000000, 0.0001593100000000 ] - [ 0.0000733000000000, -0.0003324000000000, 0.0000966600000000 ] - [ 0.0000672300000000, -0.0003201600000000, 0.0001459100000000 ] - [ 0.0001595000000000, 0.0000814100000000, -0.0014668100000000 ] - [ 0.0000694000000000, -0.0002964000000000, 0.0001355000000000 ] - [ -0.0000556200000000, -0.0001960600000000, -0.0007315200000000 ] - [ -0.0000742500000000, -0.0003465600000000, -0.0001818800000000 ] - [ -0.0000566400000000, -0.0003925100000000, -0.0003035700000000 ] - [ -0.0000665000000000, -0.0003293400000000, -0.0001783000000000 ] - [ -0.0000590700000000, 0.0002653800000000, -0.0001963300000000 ] - [ -0.0000393100000000, 0.0002676500000000, -0.0001823100000000 ] - [ 0.0001367200000000, -0.0003331600000000, -0.0008949800000000 ] - [ -0.0000585400000000, 0.0002429300000000, -0.0002254400000000 ] - [ -0.0004595200000000, -0.0003022100000000, 0.0005034700000000 ] - [ -0.0004368800000000, -0.0001488200000000, 0.0002465100000000 ] - [ -0.0002732900000000, -0.0002292200000000, 0.0000947400000000 ] - [ -0.0002799800000000, -0.0002345300000000, 0.0000649900000000 ] - [ 0.0001344600000000, -0.0001766600000000, 0.0001178500000000 ] - [ 0.0002600100000000, -0.0002346900000000, 0.0000076800000000 ] - [ 0.0001392300000000, -0.0003444900000000, 0.0001606200000000 ] - [ 0.0002598300000000, -0.0002661500000000, 0.0000308900000000 ] - [ 0.0002823200000000, 0.0001730700000000, -0.0000773900000000 ] - [ 0.0002654400000000, 0.0002354800000000, -0.0000481700000000 ] - [ 0.0009411200000000, 0.0001517400000000, -0.0005849000000000 ] - [ 0.0003034100000000, 0.0001531000000000, -0.0001420800000000 ] - [ -0.0001299600000000, 0.0002479600000000, -0.0003497300000000 ] - [ -0.0001563300000000, 0.0001818400000000, -0.0000722300000000 ] - [ -0.0001508300000000, 0.0002184200000000, -0.0002307600000000 ] - [ -0.0001791100000000, 0.0002804100000000, -0.0000933800000000 ] - [ 0.0000597100000000, -0.0003696900000000, 0.0007158300000000 ] - [ 0.0002369200000000, -0.0001829000000000, 0.0003223800000000 ] - [ 0.0000288100000000, -0.0002966200000000, 0.0002141400000000 ] - [ 0.0000826600000000, -0.0003057000000000, 0.0001875100000000 ] - [ 0.0000526200000000, -0.0002380800000000, -0.0001043100000000 ] - [ -0.0000367900000000, -0.0003079000000000, -0.0001071500000000 ] - [ 0.0000347300000000, -0.0004495300000000, 0.0001508400000000 ] - [ -0.0000777300000000, -0.0003828900000000, -0.0000710400000000 ] - [ 0.0004160200000000, 0.0001750600000000, -0.0012953900000000 ] - [ 0.0002324500000000, -0.0000528200000000, -0.0001525900000000 ] - [ 0.0001442100000000, -0.0001632000000000, -0.0000309600000000 ] - [ 0.0002305300000000, -0.0000826300000000, -0.0000391200000000 ] - [ -0.0002632400000000, -0.0003526000000000, 0.0000273600000000 ] - [ 0.0003057500000000, -0.0003351300000000, -0.0000679300000000 ] - [ 0.0000229400000000, -0.0001388700000000, 0.0001990800000000 ] - [ 0.0000257100000000, -0.0001402000000000, 0.0002125900000000 ] - [ -0.0001495900000000, -0.0001454700000000, -0.0004575000000000 ] - [ 0.0001089300000000, -0.0002519600000000, -0.0003672000000000 ] - [ -0.0000913700000000, -0.0001789700000000, -0.0004634600000000 ] - [ 0.0000745000000000, -0.0002690200000000, -0.0005483400000000 ] - [ -0.0000052100000000, 0.0002559300000000, -0.0001339900000000 ] - [ -0.0000350700000000, 0.0002397300000000, -0.0001401600000000 ] - [ 0.0002788300000000, 0.0005302300000000, 0.0002513800000000 ] - [ -0.0003654000000000, 0.0002727800000000, 0.0002126700000000 ] - [ 0.0001315300000000, 0.0003229800000000, 0.0003161600000000 ] - [ -0.0001811100000000, 0.0003830500000000, 0.0004209400000000 ] - [ 0.0001884800000000, 0.0000970900000000, 0.0003654400000000 ] - [ -0.0001308900000000, 0.0002315200000000, 0.0003134600000000 ] - [ -0.0001558200000000, 0.0001607900000000, -0.0000056100000000 ] - [ -0.0002139300000000, 0.0000912400000000, -0.0000118900000000 ] - [ -0.0010096600000000, 0.0004436200000000, -0.0015060000000000 ] - [ -0.0002275800000000, 0.0000778900000000, -0.0001507000000000 ] - [ -0.0004356300000000, -0.0002163400000000, 0.0000745700000000 ] - [ -0.0001717200000000, -0.0000967000000000, 0.0000914700000000 ] - [ -0.0003746100000000, 0.0001811800000000, 0.0001151200000000 ] - [ -0.0002116700000000, -0.0000631200000000, 0.0000484700000000 ] - [ -0.0000606900000000, 0.0012638700000000, 0.0003824200000000 ] - [ 0.0000351200000000, 0.0001157600000000, -0.0000330400000000 ] - [ -0.0000731400000000, -0.0000414800000000, 0.0001047900000000 ] - [ 0.0000229800000000, 0.0000970000000000, -0.0000314900000000 ] - [ 0.0005545400000000, -0.0000942100000000, 0.0001409200000000 ] - [ 0.0002111800000000, 0.0000483200000000, 0.0000499200000000 ] - [ 0.0002925200000000, 0.0001797100000000, 0.0000777300000000 ] - [ 0.0001887100000000, 0.0001015500000000, 0.0000998400000000 ] - [ 0.0008013800000000, 0.0017114100000000, -0.0029003900000000 ] - [ 0.0000402000000000, -0.0001256300000000, -0.0000269100000000 ] - [ 0.0000499400000000, -0.0000716300000000, -0.0000374900000000 ] - [ 0.0000404300000000, -0.0000980800000000, -0.0000211200000000 ] - [ 0.0000492100000000, 0.0000741100000000, -0.0001927400000000 ] - [ -0.0000236200000000, -0.0000802000000000, -0.0000075800000000 ] - [ 0.0002748700000000, 0.0012391300000000, -0.0006174200000000 ] - [ -0.0000214900000000, -0.0001065500000000, 0.0000046900000000 ] - [ -0.0000345700000000, 0.0000860700000000, 0.0000814300000000 ] - [ -0.0000270300000000, 0.0001065300000000, 0.0000406900000000 ] - [ -0.0000346300000000, 0.0003485400000000, 0.0004500200000000 ] - [ -0.0000518600000000, 0.0001394000000000, 0.0000655100000000 ] - [ -0.0003013100000000, 0.0007596400000000, -0.0004606600000000 ] - [ -0.0000079900000000, 0.0003008400000000, 0.0000639700000000 ] - [ -0.0000510200000000, 0.0002916700000000, 0.0000040000000000 ] - [ -0.0000487500000000, 0.0003660100000000, 0.0000268600000000 ] - [ -0.0003864900000000, -0.0002065800000000, 0.0017239900000000 ] - [ -0.0002076900000000, -0.0002363600000000, 0.0014466300000000 ] - [ -0.0002318200000000, -0.0003915800000000, 0.0000785900000000 ] - [ -0.0002982300000000, -0.0003867100000000, 0.0000606600000000 ] - [ -0.0020970800000000, -0.0004818400000000, -0.0015649800000000 ] - [ 0.0002490900000000, -0.0003644900000000, 0.0000218200000000 ] - [ 0.0000493700000000, -0.0004142500000000, 0.0001043600000000 ] - [ 0.0000833300000000, -0.0003941900000000, 0.0001120400000000 ] - [ -0.0009014100000000, -0.0009286900000000, 0.0004776300000000 ] - [ 0.0000095600000000, -0.0003949300000000, -0.0000213800000000 ] - [ -0.0007207100000000, 0.0006986700000000, -0.0001597200000000 ] - [ -0.0000284100000000, -0.0003228100000000, -0.0000972500000000 ] - [ -0.0000571000000000, 0.0004661400000000, -0.0002027000000000 ] - [ -0.0000915900000000, 0.0003820200000000, -0.0001771200000000 ] - [ 0.0015835000000000, -0.0006052800000000, -0.0016580000000000 ] - [ -0.0002251800000000, 0.0003869900000000, -0.0002695300000000 ] - [ 0.0013769700000000, -0.0010045600000000, 0.0005971600000000 ] - [ -0.0000246600000000, 0.0003187700000000, 0.0002361500000000 ] - [ 0.0007200700000000, 0.0008068900000000, -0.0000867600000000 ] - [ -0.0000034900000000, 0.0003629000000000, 0.0001881700000000 ] - [ -0.0003738900000000, 0.0003486500000000, -0.0004725500000000 ] - [ -0.0002050200000000, 0.0003409500000000, -0.0003581500000000 ] - [ -0.0002231000000000, 0.0002517000000000, -0.0003619200000000 ] - [ -0.0003221300000000, 0.0003297700000000, -0.0003760800000000 ] - [ 0.0002116700000000, 0.0003813400000000, -0.0000313100000000 ] - [ 0.0003334000000000, 0.0003484700000000, -0.0000207700000000 ] - [ -0.0004189700000000, 0.0001670900000000, -0.0012050300000000 ] - [ 0.0009611100000000, 0.0005240100000000, -0.0010207100000000 ] - [ 0.0003655300000000, -0.0001801300000000, 0.0002554200000000 ] - [ -0.0000150800000000, -0.0000719100000000, 0.0000863500000000 ] - [ 0.0007885000000000, -0.0009936900000000, 0.0001504800000000 ] - [ -0.0000902300000000, -0.0009224400000000, 0.0002205200000000 ]- atom: 17 displacement: [ 0.0099999749786687, 0.0000000000000000, 0.0000223702033843 ] forces: - [ 0.0000460000000000, 0.0002175600000000, -0.0001385400000000 ] - [ -0.0002903100000000, 0.0004028300000000, -0.0001588800000000 ] - [ 0.0011332900000000, -0.0002608000000000, -0.0003608200000000 ] - [ -0.0005256200000000, 0.0003170900000000, -0.0001401500000000 ] - [ 0.0017667100000000, 0.0011985000000000, 0.0005169200000000 ] - [ -0.0002634300000000, 0.0003844400000000, 0.0002050900000000 ] - [ 0.0001904800000000, 0.0005724300000000, 0.0002497100000000 ] - [ -0.0001920000000000, 0.0002135500000000, 0.0002456800000000 ] - [ 0.0001491500000000, -0.0002454000000000, 0.0001370500000000 ] - [ -0.0002430200000000, -0.0002306000000000, -0.0000395400000000 ] - [ 0.0001556900000000, -0.0003606500000000, 0.0001691400000000 ] - [ -0.0000348800000000, -0.0003049700000000, 0.0001151100000000 ] - [ -0.0000086700000000, -0.0004533900000000, -0.0002323800000000 ] - [ -0.0002381800000000, -0.0003158600000000, -0.0001206500000000 ] - [ -0.0000224100000000, -0.0001222000000000, -0.0002506800000000 ] - [ -0.0001892600000000, -0.0003327700000000, -0.0001616900000000 ] - [ -0.0203680500000000, -0.0032660300000000, -0.0034973100000000 ] - [ 0.0002308800000000, 0.0003201600000000, -0.0001044900000000 ] - [ -0.0002761000000000, 0.0003276000000000, -0.0001559700000000 ] - [ 0.0001221100000000, 0.0002980200000000, -0.0001223000000000 ] - [ -0.0003998000000000, -0.0001218400000000, 0.0000770100000000 ] - [ -0.0001342800000000, -0.0002013800000000, -0.0000129500000000 ] - [ -0.0007574100000000, -0.0010150400000000, 0.0011341600000000 ] - [ -0.0001014000000000, -0.0002727500000000, -0.0000176100000000 ] - [ 0.0004294200000000, -0.0001879300000000, -0.0001299900000000 ] - [ 0.0000152400000000, -0.0002628400000000, 0.0003571900000000 ] - [ 0.0002871700000000, -0.0002897500000000, -0.0000778000000000 ] - [ 0.0001729600000000, -0.0001381600000000, 0.0001787100000000 ] - [ 0.0010391400000000, 0.0000778400000000, -0.0001101400000000 ] - [ 0.0014360400000000, 0.0003671100000000, -0.0004129400000000 ] - [ 0.0002849500000000, 0.0002454300000000, -0.0000577300000000 ] - [ 0.0002556700000000, 0.0002479800000000, -0.0000072000000000 ] - [ -0.0011358700000000, 0.0006191200000000, 0.0001371000000000 ] - [ -0.0000472100000000, 0.0002846100000000, -0.0000583900000000 ] - [ -0.0009353400000000, 0.0002220000000000, -0.0000182800000000 ] - [ -0.0000472300000000, 0.0001847800000000, -0.0000503100000000 ] - [ 0.0000792800000000, -0.0002378000000000, 0.0001670200000000 ] - [ -0.0000673100000000, -0.0002935800000000, 0.0000588100000000 ] - [ 0.0001879200000000, -0.0003908200000000, 0.0003073900000000 ] - [ -0.0001397900000000, -0.0003016800000000, 0.0001469800000000 ] - [ -0.0003088000000000, -0.0003055700000000, -0.0001537800000000 ] - [ 0.0001395700000000, -0.0003069800000000, -0.0000738400000000 ] - [ -0.0001834100000000, -0.0003149100000000, -0.0001766900000000 ] - [ 0.0000871700000000, -0.0003148600000000, -0.0000974300000000 ] - [ 0.0002903700000000, 0.0001218600000000, -0.0000130700000000 ] - [ 0.0000849300000000, -0.0002726800000000, 0.0001628300000000 ] - [ 0.0004526800000000, -0.0001529700000000, -0.0001437900000000 ] - [ 0.0019771300000000, 0.0000441400000000, 0.0027928100000000 ] - [ -0.0003418200000000, -0.0017517000000000, -0.0004002300000000 ] - [ 0.0001182500000000, -0.0001214800000000, 0.0002675600000000 ] - [ 0.0004742700000000, 0.0014927600000000, -0.0008368400000000 ] - [ 0.0002735400000000, -0.0003167100000000, 0.0001936300000000 ] - [ 0.0002310400000000, -0.0001926900000000, -0.0002815300000000 ] - [ 0.0022859300000000, -0.0023153600000000, 0.0027086900000000 ] - [ 0.0001072100000000, -0.0002461300000000, -0.0002626500000000 ] - [ -0.0002228500000000, -0.0002189500000000, -0.0001493400000000 ] - [ 0.0002286000000000, 0.0003442800000000, -0.0001294600000000 ] - [ -0.0010224000000000, 0.0004425000000000, 0.0000541200000000 ] - [ 0.0000670300000000, 0.0002267600000000, -0.0002214900000000 ] - [ -0.0001417600000000, 0.0001739700000000, -0.0002534200000000 ] - [ -0.0002381700000000, 0.0003721100000000, 0.0002202500000000 ] - [ 0.0003685200000000, 0.0002650200000000, 0.0001752700000000 ] - [ -0.0002452100000000, 0.0002390800000000, 0.0003435600000000 ] - [ 0.0001504800000000, 0.0001454100000000, 0.0002691000000000 ] - [ -0.0012756800000000, -0.0001046400000000, -0.0001801400000000 ] - [ 0.0000679200000000, 0.0001329700000000, -0.0000470800000000 ] - [ -0.0003821200000000, 0.0000775300000000, 0.0000476200000000 ] - [ -0.0000703500000000, 0.0001185100000000, 0.0000038300000000 ] - [ -0.0017545700000000, 0.0003223600000000, 0.0006198500000000 ] - [ -0.0000221000000000, -0.0001126900000000, 0.0000162500000000 ] - [ -0.0005192500000000, -0.0001039800000000, -0.0001246500000000 ] - [ -0.0000645700000000, -0.0001209000000000, 0.0000319600000000 ] - [ -0.0001619800000000, 0.0001760300000000, -0.0000675500000000 ] - [ 0.0005360000000000, 0.0001266700000000, 0.0000744800000000 ] - [ -0.0000940800000000, -0.0000537900000000, 0.0000078900000000 ] - [ 0.0003193200000000, 0.0002817300000000, -0.0000109400000000 ] - [ 0.0004736200000000, 0.0002178900000000, 0.0001577100000000 ] - [ 0.0006642000000000, -0.0000648200000000, -0.0009305600000000 ] - [ 0.0004480800000000, -0.0000864400000000, 0.0000434000000000 ] - [ 0.0002140500000000, 0.0001897400000000, -0.0001180900000000 ] - [ -0.0001520600000000, 0.0002241000000000, 0.0001046300000000 ] - [ 0.0002275600000000, -0.0001785200000000, -0.0000678200000000 ] - [ 0.0007309500000000, -0.0012431200000000, 0.0011305400000000 ] - [ 0.0002716800000000, -0.0001652800000000, -0.0001463200000000 ] - [ 0.0011423200000000, 0.0012048400000000, -0.0019984200000000 ] - [ 0.0003161700000000, -0.0001900900000000, 0.0001492500000000 ] - [ -0.0002009500000000, -0.0001437600000000, 0.0000182600000000 ] - [ 0.0002367700000000, -0.0000040400000000, 0.0000761600000000 ] - [ -0.0002642900000000, -0.0000610400000000, 0.0001866900000000 ] - [ 0.0001848800000000, 0.0000863400000000, -0.0000186200000000 ] - [ -0.0003144000000000, 0.0001107900000000, -0.0000027000000000 ] - [ 0.0001648300000000, 0.0000595200000000, 0.0000023700000000 ] - [ 0.0003245200000000, 0.0005058000000000, 0.0001163100000000 ] - [ 0.0010653000000000, -0.0004731800000000, 0.0010309900000000 ] - [ 0.0003243800000000, 0.0000918500000000, 0.0001293500000000 ] - [ 0.0010667200000000, 0.0018899400000000, -0.0002374500000000 ] - [ -0.0005385600000000, -0.0005166700000000, -0.0000497600000000 ] - [ 0.0001922900000000, -0.0002269300000000, -0.0003214400000000 ] - [ -0.0009254300000000, -0.0002164800000000, 0.0002279900000000 ] - [ 0.0049103500000000, 0.0035173000000000, 0.0016051000000000 ] - [ 0.0000894400000000, -0.0005982100000000, 0.0000801800000000 ] - [ -0.0002638000000000, -0.0001008100000000, 0.0003779600000000 ] - [ -0.0009019000000000, -0.0001886600000000, -0.0003373900000000 ] - [ -0.0000421300000000, -0.0004732100000000, 0.0009125400000000 ] - [ 0.0015417900000000, -0.0007941700000000, 0.0004917000000000 ] - [ -0.0007623400000000, -0.0004158600000000, -0.0001650100000000 ] - [ 0.0003356700000000, -0.0002666700000000, -0.0001707800000000 ] - [ -0.0005311000000000, -0.0004031400000000, -0.0001160200000000 ] - [ 0.0028237800000000, 0.0017450200000000, -0.0030427800000000 ] - [ -0.0006144400000000, 0.0004358500000000, -0.0001473500000000 ] - [ 0.0006416600000000, 0.0004240400000000, 0.0000512200000000 ] - [ -0.0004040500000000, 0.0003983600000000, -0.0001375500000000 ] - [ -0.0006543300000000, -0.0004605900000000, 0.0004818900000000 ] - [ -0.0005126800000000, 0.0008044700000000, -0.0006909500000000 ] - [ 0.0000655100000000, 0.0006495300000000, 0.0002588900000000 ] - [ 0.0000011200000000, -0.0004857200000000, -0.0003864600000000 ] - [ -0.0005964200000000, 0.0002630200000000, -0.0001148400000000 ] - [ 0.0006058000000000, 0.0001154900000000, -0.0003047100000000 ] - [ -0.0005176100000000, 0.0004734400000000, -0.0001461900000000 ] - [ 0.0001484700000000, 0.0004989100000000, 0.0000181900000000 ] - [ 0.0015533000000000, 0.0004321900000000, -0.0007176700000000 ] - [ -0.0000955800000000, 0.0004120500000000, 0.0000672500000000 ] - [ 0.0005424800000000, 0.0003193600000000, -0.0000252700000000 ] - [ 0.0000941100000000, 0.0002910600000000, 0.0000863600000000 ] - [ 0.0034378400000000, -0.0006631000000000, 0.0002081800000000 ] - [ -0.0002503400000000, -0.0005901700000000, 0.0000391500000000 ] - [ 0.0009828000000000, -0.0008331300000000, 0.0001220200000000 ] - [ -0.0000553500000000, -0.0001886100000000, 0.0000877500000000 ]- atom: 17 displacement: [ -0.0099999749786687, 0.0000000000000000, -0.0000223702033843 ] forces: - [ -0.0001833700000000, 0.0004212700000000, -0.0001616400000000 ] - [ 0.0001512900000000, 0.0002354100000000, -0.0001414100000000 ] - [ -0.0012115300000000, 0.0008425600000000, 0.0000215800000000 ] - [ 0.0003876500000000, 0.0003216000000000, -0.0001600400000000 ] - [ -0.0015434700000000, -0.0004788400000000, -0.0001911600000000 ] - [ 0.0004020400000000, 0.0002532300000000, 0.0000946200000000 ] - [ -0.0000513500000000, 0.0000664100000000, 0.0000506100000000 ] - [ 0.0003309500000000, 0.0004253100000000, 0.0000535800000000 ] - [ -0.0000073700000000, -0.0003926900000000, 0.0001642600000000 ] - [ 0.0003817700000000, -0.0004084900000000, 0.0003409800000000 ] - [ -0.0000162500000000, -0.0002779800000000, 0.0001311300000000 ] - [ 0.0001730800000000, -0.0003337400000000, 0.0001853000000000 ] - [ -0.0001272600000000, -0.0001841000000000, -0.0000670600000000 ] - [ 0.0000985200000000, -0.0003224000000000, -0.0001795700000000 ] - [ -0.0001145800000000, -0.0005172900000000, -0.0000504000000000 ] - [ 0.0000495600000000, -0.0003057000000000, -0.0001385200000000 ] - [ 0.0204811900000000, 0.0039350100000000, 0.0034783900000000 ] - [ -0.0003302200000000, 0.0002947200000000, -0.0001730300000000 ] - [ 0.0001769200000000, 0.0002877300000000, -0.0001221600000000 ] - [ -0.0002213200000000, 0.0003171800000000, -0.0001555600000000 ] - [ -0.0001304900000000, -0.0003460500000000, -0.0000302300000000 ] - [ -0.0003959100000000, -0.0002642400000000, 0.0000600700000000 ] - [ 0.0002331200000000, 0.0005652500000000, -0.0011048900000000 ] - [ -0.0004289400000000, -0.0001933200000000, 0.0000648100000000 ] - [ 0.0001010500000000, -0.0002780300000000, 0.0000819300000000 ] - [ 0.0005181800000000, -0.0002031000000000, -0.0004074100000000 ] - [ 0.0002431500000000, -0.0001760900000000, 0.0000302500000000 ] - [ 0.0003588600000000, -0.0003276200000000, -0.0002274500000000 ] - [ -0.0005043400000000, 0.0003862700000000, 0.0000626800000000 ] - [ -0.0009331600000000, 0.0000931900000000, 0.0003662800000000 ] - [ 0.0002449200000000, 0.0002205900000000, 0.0000104900000000 ] - [ 0.0002754100000000, 0.0002178300000000, -0.0000402800000000 ] - [ 0.0006080400000000, -0.0001641700000000, -0.0000888800000000 ] - [ -0.0004832600000000, 0.0001813300000000, 0.0001055300000000 ] - [ 0.0004076200000000, 0.0002433800000000, 0.0000673900000000 ] - [ -0.0004834200000000, 0.0002803800000000, 0.0000977100000000 ] - [ 0.0000193500000000, -0.0003772300000000, 0.0001111100000000 ] - [ 0.0001679600000000, -0.0003227600000000, 0.0002190300000000 ] - [ -0.0000894200000000, -0.0002245200000000, -0.0000289600000000 ] - [ 0.0002415100000000, -0.0003121600000000, 0.0001310600000000 ] - [ 0.0002103700000000, -0.0003103700000000, -0.0001245400000000 ] - [ -0.0002389600000000, -0.0003082400000000, -0.0002041400000000 ] - [ 0.0000839400000000, -0.0002999500000000, -0.0001011600000000 ] - [ -0.0001863300000000, -0.0003002400000000, -0.0001806800000000 ] - [ 0.0001460600000000, -0.0002861700000000, 0.0000115700000000 ] - [ 0.0003529600000000, 0.0001080200000000, -0.0001647300000000 ] - [ -0.0000157500000000, -0.0000125600000000, 0.0001410600000000 ] - [ -0.0015523500000000, -0.0002087500000000, -0.0028131800000000 ] - [ 0.0003823100000000, 0.0012730400000000, 0.0008285400000000 ] - [ -0.0000803800000000, -0.0003672900000000, 0.0001565300000000 ] - [ -0.0004311400000000, -0.0019927000000000, 0.0012633300000000 ] - [ -0.0002356400000000, -0.0001729800000000, 0.0002306700000000 ] - [ -0.0002695500000000, -0.0002965700000000, -0.0001435600000000 ] - [ -0.0023601900000000, 0.0018520300000000, -0.0031779000000000 ] - [ -0.0001461200000000, -0.0002429000000000, -0.0001624400000000 ] - [ 0.0001851600000000, -0.0002708200000000, -0.0002750700000000 ] - [ -0.0002673200000000, 0.0001448000000000, -0.0002944600000000 ] - [ 0.0009895000000000, 0.0000461300000000, -0.0004773400000000 ] - [ -0.0001050900000000, 0.0002627100000000, -0.0002024600000000 ] - [ 0.0001037500000000, 0.0003167800000000, -0.0001695100000000 ] - [ 0.0002779600000000, 0.0001167800000000, 0.0002034300000000 ] - [ -0.0003292300000000, 0.0002247200000000, 0.0002489300000000 ] - [ 0.0002858200000000, 0.0002527500000000, 0.0000782200000000 ] - [ -0.0001122200000000, 0.0003437400000000, 0.0001556100000000 ] - [ 0.0008440200000000, 0.0002751700000000, 0.0001994100000000 ] - [ -0.0005046800000000, 0.0000327300000000, 0.0000475300000000 ] - [ -0.0000546200000000, 0.0000875600000000, -0.0000466600000000 ] - [ -0.0003667000000000, 0.0000471200000000, -0.0000028400000000 ] - [ 0.0013186800000000, -0.0005067600000000, -0.0006493200000000 ] - [ -0.0004144400000000, -0.0000529800000000, -0.0000142300000000 ] - [ 0.0000823800000000, -0.0000604700000000, 0.0001272400000000 ] - [ -0.0003719200000000, -0.0000446000000000, -0.0000300000000000 ] - [ 0.0002217000000000, 0.0000327800000000, 0.0000156700000000 ] - [ -0.0004738700000000, 0.0000831300000000, -0.0001267200000000 ] - [ 0.0001549700000000, 0.0002636200000000, -0.0000610400000000 ] - [ -0.0002563600000000, -0.0000730600000000, -0.0000407300000000 ] - [ -0.0000363000000000, -0.0000521300000000, -0.0001580600000000 ] - [ -0.0002275400000000, 0.0002287000000000, 0.0009313900000000 ] - [ -0.0000115700000000, 0.0002517400000000, -0.0000451100000000 ] - [ 0.0002242800000000, -0.0000232100000000, 0.0001168300000000 ] - [ 0.0002132200000000, -0.0004323500000000, -0.0001550100000000 ] - [ -0.0001643100000000, -0.0000308200000000, 0.0000165800000000 ] - [ -0.0006679800000000, 0.0010232400000000, -0.0011725300000000 ] - [ -0.0002076000000000, -0.0000442100000000, 0.0000962900000000 ] - [ -0.0011915900000000, -0.0014026000000000, 0.0020287100000000 ] - [ -0.0003779300000000, -0.0000186100000000, -0.0000979600000000 ] - [ 0.0001372100000000, -0.0000656200000000, 0.0000328500000000 ] - [ -0.0002991500000000, -0.0002055500000000, -0.0000249600000000 ] - [ 0.0001877600000000, 0.0002668200000000, -0.0001317700000000 ] - [ -0.0002454400000000, 0.0001220800000000, 0.0000696600000000 ] - [ 0.0002517200000000, 0.0000992200000000, 0.0000546000000000 ] - [ -0.0002269500000000, 0.0001498600000000, 0.0000490400000000 ] - [ -0.0002242500000000, 0.0001103200000000, 0.0001608900000000 ] - [ -0.0009714900000000, 0.0010917500000000, -0.0007582500000000 ] - [ -0.0002244100000000, 0.0005220100000000, 0.0001488400000000 ] - [ -0.0009759800000000, -0.0012851500000000, 0.0005185100000000 ] - [ -0.0000133700000000, -0.0002135500000000, -0.0000605300000000 ] - [ -0.0007465400000000, -0.0005009700000000, 0.0002120600000000 ] - [ 0.0003718400000000, -0.0005108900000000, -0.0003365300000000 ] - [ -0.0056761600000000, -0.0044496400000000, -0.0018679700000000 ] - [ 0.0000521600000000, -0.0001337900000000, 0.0002038600000000 ] - [ 0.0004048800000000, -0.0006305800000000, -0.0000951000000000 ] - [ 0.0010449900000000, -0.0005424600000000, 0.0006178000000000 ] - [ 0.0001749800000000, -0.0002563600000000, -0.0006313500000000 ] - [ -0.0016763900000000, 0.0000708400000000, -0.0007839900000000 ] - [ 0.0006202200000000, -0.0003149900000000, -0.0001192500000000 ] - [ -0.0004757900000000, -0.0004646100000000, -0.0001134300000000 ] - [ 0.0003903700000000, -0.0003271700000000, -0.0001681200000000 ] - [ -0.0029407600000000, -0.0010166800000000, 0.0027424000000000 ] - [ 0.0004724900000000, 0.0002951200000000, -0.0001377500000000 ] - [ -0.0007829500000000, 0.0003051600000000, -0.0003374800000000 ] - [ 0.0002628300000000, 0.0003319000000000, -0.0001461900000000 ] - [ 0.0007944500000000, 0.0011875100000000, -0.0001957800000000 ] - [ 0.0006534700000000, -0.0000744900000000, 0.0009784800000000 ] - [ 0.0000767200000000, 0.0000819700000000, 0.0000265700000000 ] - [ 0.0001384500000000, 0.0012200200000000, 0.0006745900000000 ] - [ 0.0000444400000000, 0.0004650400000000, 0.0000035400000000 ] - [ -0.0011661400000000, 0.0006153600000000, 0.0001984700000000 ] - [ -0.0000336700000000, 0.0002544200000000, 0.0000351700000000 ] - [ -0.0007035900000000, 0.0002238200000000, -0.0001296900000000 ] - [ -0.0010146700000000, 0.0002958500000000, 0.0008329000000000 ] - [ 0.0006473800000000, 0.0003172400000000, 0.0000444000000000 ] - [ 0.0000079200000000, 0.0004093300000000, 0.0001368300000000 ] - [ 0.0004572500000000, 0.0004371700000000, 0.0000243500000000 ] - [ -0.0029831400000000, 0.0000615800000000, -0.0000720800000000 ] - [ 0.0008003600000000, -0.0001395100000000, 0.0000709000000000 ] - [ -0.0004333900000000, 0.0001029000000000, -0.0000148400000000 ] - [ 0.0006065000000000, -0.0005393000000000, 0.0000220500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002629300000000, 0.0000621700000000, -0.0001083400000000 ] - [ 0.0001388100000000, 0.0000895000000000, -0.0001096000000000 ] - [ -0.0011289400000000, 0.0018067400000000, 0.0004801800000000 ] - [ -0.0003044700000000, 0.0004686900000000, -0.0000863100000000 ] - [ 0.0016037900000000, 0.0020493500000000, 0.0006130600000000 ] - [ 0.0002511000000000, 0.0005608900000000, 0.0001434900000000 ] - [ 0.0001459800000000, 0.0000508800000000, 0.0001340400000000 ] - [ -0.0000697500000000, 0.0001233200000000, 0.0002080900000000 ] - [ 0.0001841300000000, -0.0001505400000000, 0.0002132600000000 ] - [ -0.0001185700000000, -0.0001242600000000, 0.0000246100000000 ] - [ 0.0000268300000000, -0.0004292900000000, 0.0001387000000000 ] - [ 0.0001252200000000, -0.0004423600000000, 0.0001480600000000 ] - [ -0.0003204800000000, -0.0002327300000000, -0.0002921100000000 ] - [ 0.0001115800000000, -0.0002324300000000, -0.0002256100000000 ] - [ 0.0000429500000000, -0.0005258700000000, -0.0000805600000000 ] - [ -0.0001558600000000, -0.0004125100000000, -0.0001505900000000 ] - [ -0.0035624100000000, -0.0213401500000000, -0.0016437600000000 ] - [ -0.0000356400000000, 0.0001927600000000, -0.0001199300000000 ] - [ -0.0000275700000000, 0.0008028600000000, -0.0001337700000000 ] - [ -0.0000578900000000, 0.0004285600000000, -0.0001453100000000 ] - [ -0.0002974800000000, 0.0000138700000000, 0.0000786800000000 ] - [ -0.0003003600000000, -0.0001988600000000, 0.0000137600000000 ] - [ 0.0000336400000000, 0.0007208300000000, -0.0009221500000000 ] - [ -0.0002305800000000, -0.0002539100000000, 0.0000385000000000 ] - [ 0.0003124800000000, -0.0003345600000000, -0.0001026400000000 ] - [ 0.0000724500000000, -0.0008126500000000, 0.0000459600000000 ] - [ 0.0002454800000000, -0.0001351900000000, 0.0000089900000000 ] - [ 0.0002593900000000, 0.0001012100000000, 0.0000812300000000 ] - [ 0.0002546600000000, -0.0000163900000000, 0.0000137800000000 ] - [ 0.0004486900000000, -0.0006581300000000, -0.0004364700000000 ] - [ 0.0002928400000000, 0.0003499500000000, -0.0000506500000000 ] - [ 0.0001817600000000, 0.0007430400000000, 0.0000228900000000 ] - [ -0.0005957900000000, 0.0023887900000000, -0.0009258700000000 ] - [ -0.0003145600000000, 0.0001999600000000, 0.0000088900000000 ] - [ -0.0002258100000000, 0.0008102000000000, 0.0001672400000000 ] - [ -0.0002134300000000, 0.0002601700000000, 0.0000447200000000 ] - [ 0.0001180100000000, -0.0002943100000000, 0.0001548300000000 ] - [ 0.0000630800000000, -0.0000901800000000, 0.0002323900000000 ] - [ -0.0000354400000000, -0.0003067600000000, 0.0000966300000000 ] - [ 0.0000538200000000, -0.0002133300000000, 0.0003176600000000 ] - [ -0.0000496000000000, -0.0008511800000000, -0.0001657800000000 ] - [ -0.0000488300000000, -0.0004285000000000, -0.0001677400000000 ] - [ -0.0000405200000000, 0.0000151100000000, -0.0000854000000000 ] - [ -0.0000409300000000, -0.0002082600000000, -0.0001205300000000 ] - [ 0.0002702300000000, 0.0000002800000000, -0.0000058600000000 ] - [ 0.0002448600000000, 0.0001070900000000, -0.0002428500000000 ] - [ 0.0001193200000000, -0.0001388700000000, 0.0000500200000000 ] - [ 0.0018804100000000, -0.0000052800000000, 0.0023719600000000 ] - [ 0.0002611400000000, 0.0016999500000000, 0.0009139900000000 ] - [ 0.0000500000000000, -0.0002436200000000, 0.0001904400000000 ] - [ 0.0022399600000000, 0.0027299800000000, -0.0013834200000000 ] - [ -0.0000474800000000, -0.0002339800000000, 0.0002720600000000 ] - [ 0.0000262500000000, -0.0003783300000000, -0.0001564400000000 ] - [ -0.0017020400000000, -0.0002734300000000, -0.0017100900000000 ] - [ -0.0000194100000000, -0.0001055000000000, -0.0002595400000000 ] - [ -0.0000910800000000, 0.0003319100000000, -0.0002536000000000 ] - [ -0.0001336900000000, 0.0000419300000000, -0.0003251000000000 ] - [ 0.0004705200000000, -0.0003924100000000, -0.0003424500000000 ] - [ 0.0000011300000000, 0.0003911200000000, -0.0001519500000000 ] - [ -0.0000075800000000, 0.0006690100000000, -0.0000543000000000 ] - [ 0.0000212800000000, 0.0003350400000000, 0.0002427500000000 ] - [ 0.0000649600000000, 0.0002687000000000, 0.0001674300000000 ] - [ 0.0000340500000000, 0.0004075500000000, 0.0001560500000000 ] - [ 0.0000138900000000, 0.0002381900000000, 0.0002236700000000 ] - [ -0.0001666900000000, -0.0003075100000000, 0.0011939200000000 ] - [ -0.0002095900000000, -0.0000061100000000, -0.0000171300000000 ] - [ -0.0001297500000000, 0.0004417200000000, -0.0001525500000000 ] - [ -0.0002008200000000, 0.0001755400000000, -0.0000028800000000 ] - [ -0.0009332900000000, 0.0018697600000000, 0.0045031000000000 ] - [ -0.0002067700000000, -0.0001755700000000, 0.0000260000000000 ] - [ -0.0003473100000000, 0.0003129000000000, -0.0000809800000000 ] - [ -0.0002408400000000, 0.0000059500000000, -0.0000270000000000 ] - [ 0.0001616700000000, 0.0001178800000000, -0.0000702900000000 ] - [ -0.0002136000000000, 0.0000677400000000, -0.0000718900000000 ] - [ -0.0000512200000000, 0.0002023700000000, -0.0000495600000000 ] - [ 0.0002149600000000, 0.0002682800000000, -0.0000279400000000 ] - [ 0.0003745000000000, 0.0000597400000000, 0.0001120800000000 ] - [ -0.0007950700000000, 0.0003307600000000, 0.0013936100000000 ] - [ 0.0000515900000000, 0.0001715000000000, -0.0000455500000000 ] - [ 0.0004662000000000, 0.0003200400000000, -0.0001802100000000 ] - [ 0.0001517800000000, 0.0001754500000000, 0.0001226700000000 ] - [ -0.0001436000000000, 0.0000139500000000, 0.0000169200000000 ] - [ -0.0008736400000000, 0.0006161200000000, -0.0010255100000000 ] - [ 0.0002021900000000, -0.0001593600000000, -0.0000356600000000 ] - [ 0.0006639200000000, -0.0001285200000000, -0.0006398200000000 ] - [ -0.0001850200000000, -0.0003365500000000, 0.0000311200000000 ] - [ -0.0000930100000000, 0.0000338200000000, 0.0000040300000000 ] - [ 0.0001162500000000, 0.0001240300000000, -0.0000051300000000 ] - [ -0.0008317000000000, -0.0003725900000000, 0.0000187500000000 ] - [ 0.0001607300000000, -0.0001962200000000, -0.0000819800000000 ] - [ 0.0001692800000000, 0.0002748000000000, 0.0001195800000000 ] - [ -0.0001712900000000, 0.0003380600000000, 0.0001083700000000 ] - [ 0.0002636200000000, 0.0003823700000000, 0.0000946200000000 ] - [ -0.0015443600000000, 0.0015403600000000, -0.0012154000000000 ] - [ -0.0001500600000000, 0.0003828400000000, 0.0001484100000000 ] - [ 0.0008309400000000, 0.0015337800000000, -0.0000922500000000 ] - [ -0.0003580500000000, -0.0005762500000000, -0.0000267300000000 ] - [ -0.0001452200000000, -0.0017624800000000, 0.0003444200000000 ] - [ -0.0002231100000000, -0.0001566400000000, -0.0000692600000000 ] - [ 0.0014483600000000, 0.0045241800000000, 0.0007838900000000 ] - [ -0.0002147100000000, -0.0005152100000000, 0.0000892300000000 ] - [ 0.0005407200000000, -0.0010793500000000, -0.0000625700000000 ] - [ 0.0007937200000000, -0.0001070200000000, 0.0002181000000000 ] - [ -0.0007124300000000, 0.0001845400000000, 0.0003595300000000 ] - [ -0.0001553200000000, 0.0001616200000000, 0.0014365900000000 ] - [ 0.0000508900000000, -0.0001635300000000, -0.0001217500000000 ] - [ 0.0000354400000000, -0.0010815400000000, -0.0004568600000000 ] - [ -0.0002361400000000, -0.0005656200000000, -0.0001370200000000 ] - [ -0.0000695200000000, 0.0031756100000000, -0.0024389800000000 ] - [ -0.0001571500000000, 0.0005520300000000, -0.0001519800000000 ] - [ -0.0004596900000000, -0.0005436900000000, -0.0003653100000000 ] - [ 0.0000717000000000, 0.0001464100000000, -0.0001660400000000 ] - [ -0.0002834300000000, 0.0002439400000000, 0.0002707800000000 ] - [ 0.0004895100000000, 0.0004890900000000, 0.0008781500000000 ] - [ 0.0002265600000000, 0.0002250100000000, 0.0000936800000000 ] - [ -0.0000739900000000, -0.0005339100000000, -0.0002182700000000 ] - [ -0.0003619600000000, 0.0005490400000000, -0.0000637700000000 ] - [ 0.0002522100000000, 0.0009522100000000, -0.0011389500000000 ] - [ -0.0002060900000000, 0.0002019100000000, -0.0000191100000000 ] - [ -0.0003303100000000, -0.0003528000000000, 0.0000126200000000 ] - [ 0.0002889200000000, 0.0010047100000000, -0.0003965700000000 ] - [ 0.0003310800000000, 0.0004999600000000, 0.0000804600000000 ] - [ 0.0002247400000000, -0.0001028600000000, 0.0001186300000000 ] - [ 0.0002351000000000, 0.0002176000000000, 0.0000506100000000 ] - [ 0.0014075900000000, -0.0001721000000000, -0.0000288800000000 ] - [ 0.0001775100000000, -0.0001812800000000, 0.0000130700000000 ] - [ 0.0004740900000000, -0.0017546300000000, -0.0000897400000000 ] - [ 0.0003734000000000, -0.0005521300000000, 0.0000713100000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001222000000000, 0.0005740200000000, -0.0001932700000000 ] - [ -0.0002753700000000, 0.0005463800000000, -0.0001915800000000 ] - [ 0.0010428600000000, -0.0012032000000000, -0.0008161300000000 ] - [ 0.0001659300000000, 0.0001683700000000, -0.0002159800000000 ] - [ -0.0013932600000000, -0.0013633000000000, -0.0002932000000000 ] - [ -0.0001102500000000, 0.0000782500000000, 0.0001583600000000 ] - [ -0.0000072300000000, 0.0005844800000000, 0.0001672900000000 ] - [ 0.0002093400000000, 0.0005128600000000, 0.0000936000000000 ] - [ -0.0000436400000000, -0.0004864900000000, 0.0000895600000000 ] - [ 0.0002579700000000, -0.0005129900000000, 0.0002773400000000 ] - [ 0.0001116100000000, -0.0002084400000000, 0.0001628000000000 ] - [ 0.0000144200000000, -0.0001955400000000, 0.0001534800000000 ] - [ 0.0001810100000000, -0.0004027700000000, -0.0000092400000000 ] - [ -0.0002484800000000, -0.0004042300000000, -0.0000770800000000 ] - [ -0.0001803300000000, -0.0001135500000000, -0.0002213400000000 ] - [ 0.0000173300000000, -0.0002252400000000, -0.0001512600000000 ] - [ 0.0036317200000000, 0.0218909700000000, 0.0013034400000000 ] - [ -0.0000591200000000, 0.0004234400000000, -0.0001590000000000 ] - [ -0.0000656800000000, -0.0001842100000000, -0.0001445600000000 ] - [ -0.0000370500000000, 0.0001888600000000, -0.0001336500000000 ] - [ -0.0002257800000000, -0.0004838500000000, -0.0000307600000000 ] - [ -0.0002236900000000, -0.0002713400000000, 0.0000341100000000 ] - [ -0.0005500400000000, -0.0011735900000000, 0.0009486500000000 ] - [ -0.0002932100000000, -0.0002160300000000, 0.0000092800000000 ] - [ 0.0002109500000000, -0.0001362800000000, 0.0000547900000000 ] - [ 0.0004519200000000, 0.0003385800000000, -0.0000943900000000 ] - [ 0.0002782700000000, -0.0003345500000000, -0.0000564800000000 ] - [ 0.0002651900000000, -0.0005699100000000, -0.0001295700000000 ] - [ 0.0002660800000000, 0.0004858900000000, -0.0000609300000000 ] - [ 0.0000820500000000, 0.0011282300000000, 0.0003907400000000 ] - [ 0.0002311500000000, 0.0001203100000000, 0.0000028700000000 ] - [ 0.0003411100000000, -0.0002708100000000, -0.0000698500000000 ] - [ 0.0000670700000000, -0.0018707000000000, 0.0009561000000000 ] - [ -0.0002101300000000, 0.0002693200000000, 0.0000389900000000 ] - [ -0.0002987300000000, -0.0003436800000000, -0.0001211700000000 ] - [ -0.0003105600000000, 0.0002101000000000, 0.0000032700000000 ] - [ -0.0000231400000000, -0.0003229700000000, 0.0001241600000000 ] - [ 0.0000324300000000, -0.0005257100000000, 0.0000476100000000 ] - [ 0.0001288900000000, -0.0003097300000000, 0.0001815500000000 ] - [ 0.0000423400000000, -0.0004024700000000, -0.0000387800000000 ] - [ -0.0000431900000000, 0.0002305800000000, -0.0001130900000000 ] - [ -0.0000459200000000, -0.0001889300000000, -0.0001110200000000 ] - [ -0.0000535200000000, -0.0006305400000000, -0.0001941200000000 ] - [ -0.0000535800000000, -0.0004084300000000, -0.0001582900000000 ] - [ 0.0001641700000000, -0.0001651100000000, 0.0000043200000000 ] - [ 0.0001893400000000, -0.0002710600000000, 0.0002391400000000 ] - [ 0.0003143300000000, -0.0000252100000000, -0.0000517200000000 ] - [ -0.0014497200000000, -0.0001595300000000, -0.0023831600000000 ] - [ -0.0002170200000000, -0.0021757000000000, -0.0004826600000000 ] - [ -0.0000097900000000, -0.0002485900000000, 0.0002346300000000 ] - [ -0.0022396800000000, -0.0032681400000000, 0.0018444800000000 ] - [ 0.0000869000000000, -0.0002573800000000, 0.0001535300000000 ] - [ -0.0000673800000000, -0.0001141700000000, -0.0002693800000000 ] - [ 0.0016579400000000, -0.0002253700000000, 0.0012832200000000 ] - [ -0.0000215900000000, -0.0003855400000000, -0.0001669200000000 ] - [ 0.0000506400000000, -0.0008208400000000, -0.0001737800000000 ] - [ 0.0000926000000000, 0.0004487900000000, -0.0001006300000000 ] - [ -0.0005033900000000, 0.0008798500000000, -0.0000855300000000 ] - [ -0.0000413300000000, 0.0001010500000000, -0.0002730500000000 ] - [ -0.0000320300000000, -0.0001748500000000, -0.0003697900000000 ] - [ 0.0000207200000000, 0.0001553800000000, 0.0001842700000000 ] - [ -0.0000247200000000, 0.0002225100000000, 0.0002590500000000 ] - [ 0.0000087800000000, 0.0000868300000000, 0.0002676300000000 ] - [ 0.0000267900000000, 0.0002536900000000, 0.0002024800000000 ] - [ -0.0002651300000000, 0.0004730500000000, -0.0011864400000000 ] - [ -0.0002252000000000, 0.0001696100000000, 0.0000184700000000 ] - [ -0.0003033000000000, -0.0002752300000000, 0.0001519700000000 ] - [ -0.0002334400000000, -0.0000110800000000, 0.0000040100000000 ] - [ 0.0004925900000000, -0.0020163300000000, -0.0044497400000000 ] - [ -0.0002276600000000, 0.0000108100000000, -0.0000242000000000 ] - [ -0.0000857400000000, -0.0004750900000000, 0.0000833500000000 ] - [ -0.0001931800000000, -0.0001696300000000, 0.0000286600000000 ] - [ -0.0000957900000000, 0.0000910000000000, 0.0000208500000000 ] - [ 0.0002783300000000, 0.0001416000000000, 0.0000225500000000 ] - [ 0.0001162400000000, 0.0000092800000000, -0.0000015500000000 ] - [ -0.0001498900000000, -0.0000583600000000, -0.0000216700000000 ] - [ 0.0000596400000000, 0.0001036800000000, -0.0001135600000000 ] - [ 0.0012183900000000, -0.0001644300000000, -0.0013780200000000 ] - [ 0.0003822100000000, -0.0000067100000000, 0.0000435100000000 ] - [ -0.0000340200000000, -0.0001571400000000, 0.0001799000000000 ] - [ -0.0000855000000000, -0.0003857800000000, -0.0001713900000000 ] - [ 0.0002073300000000, -0.0002232300000000, -0.0000661100000000 ] - [ 0.0009484200000000, -0.0008357300000000, 0.0009885300000000 ] - [ -0.0001367000000000, -0.0000508700000000, -0.0000139900000000 ] - [ -0.0007283000000000, -0.0000876700000000, 0.0006918500000000 ] - [ 0.0001192200000000, 0.0001254400000000, 0.0000186200000000 ] - [ 0.0000287200000000, -0.0002430300000000, 0.0000452100000000 ] - [ -0.0001814100000000, -0.0003334600000000, 0.0000542800000000 ] - [ 0.0007587100000000, 0.0005802100000000, 0.0000292700000000 ] - [ -0.0002259900000000, 0.0004059500000000, 0.0001314200000000 ] - [ -0.0002318900000000, -0.0000639300000000, -0.0000695000000000 ] - [ 0.0001049100000000, -0.0001269200000000, -0.0000583500000000 ] - [ -0.0001685800000000, 0.0002341200000000, 0.0001836200000000 ] - [ 0.0016228200000000, -0.0009108000000000, 0.0014796200000000 ] - [ 0.0002437100000000, 0.0002345500000000, 0.0001308100000000 ] - [ -0.0007367800000000, -0.0009173700000000, 0.0003716000000000 ] - [ -0.0001928100000000, -0.0001500800000000, -0.0000840700000000 ] - [ -0.0004037000000000, 0.0010276000000000, -0.0004530700000000 ] - [ -0.0003259800000000, -0.0005689300000000, -0.0000434600000000 ] - [ -0.0021426700000000, -0.0053228000000000, -0.0009825000000000 ] - [ 0.0003475000000000, -0.0002133300000000, 0.0001972300000000 ] - [ -0.0004031700000000, 0.0003454100000000, 0.0003468700000000 ] - [ -0.0006535100000000, -0.0006256500000000, 0.0000697900000000 ] - [ 0.0008458500000000, -0.0009178000000000, -0.0000728000000000 ] - [ 0.0000186600000000, -0.0008827500000000, -0.0017191500000000 ] - [ -0.0001834500000000, -0.0005638700000000, -0.0001649700000000 ] - [ -0.0001707100000000, 0.0003497600000000, 0.0001722700000000 ] - [ 0.0001033100000000, -0.0001634600000000, -0.0001497300000000 ] - [ -0.0000637700000000, -0.0024545700000000, 0.0022245100000000 ] - [ 0.0000242400000000, 0.0001770800000000, -0.0001342800000000 ] - [ 0.0003209500000000, 0.0012683500000000, 0.0000763400000000 ] - [ -0.0002041300000000, 0.0005806600000000, -0.0001202100000000 ] - [ 0.0004196600000000, 0.0004868900000000, 0.0000154600000000 ] - [ -0.0003562100000000, 0.0002444800000000, -0.0005869600000000 ] - [ -0.0000916700000000, 0.0005019800000000, 0.0001932700000000 ] - [ 0.0002078500000000, 0.0012616000000000, 0.0005061000000000 ] - [ -0.0001882300000000, 0.0001769600000000, -0.0000481600000000 ] - [ -0.0008045600000000, -0.0002204100000000, 0.0010224100000000 ] - [ -0.0003438100000000, 0.0005213900000000, -0.0000924600000000 ] - [ -0.0002245600000000, 0.0010712200000000, -0.0001261400000000 ] - [ 0.0002523800000000, -0.0002763900000000, 0.0005121000000000 ] - [ 0.0002220500000000, 0.0002255400000000, 0.0000314200000000 ] - [ 0.0003258000000000, 0.0008270300000000, -0.0000065900000000 ] - [ 0.0003165300000000, 0.0005075100000000, 0.0000600600000000 ] - [ -0.0009605600000000, -0.0004378600000000, 0.0001641900000000 ] - [ 0.0003751900000000, -0.0005416800000000, 0.0000980300000000 ] - [ 0.0000763400000000, 0.0010261200000000, 0.0002015300000000 ] - [ 0.0001789600000000, -0.0001742700000000, 0.0000399700000000 ]- atom: 17 displacement: [ -0.0000188321081260, 0.0000000000000000, 0.0099999822675695 ] forces: - [ -0.0000205700000000, 0.0003831000000000, -0.0000936600000000 ] - [ -0.0000618400000000, 0.0003054900000000, -0.0001080800000000 ] - [ -0.0005997300000000, 0.0008201700000000, 0.0006048100000000 ] - [ -0.0002826600000000, 0.0003386400000000, -0.0000651800000000 ] - [ 0.0007768500000000, 0.0009296000000000, 0.0007501800000000 ] - [ 0.0000421600000000, 0.0003898800000000, 0.0002259000000000 ] - [ 0.0000895500000000, 0.0004097300000000, 0.0002862900000000 ] - [ -0.0000403000000000, 0.0002452400000000, 0.0002626200000000 ] - [ 0.0000668400000000, -0.0004104900000000, -0.0004276000000000 ] - [ -0.0000680100000000, -0.0002521100000000, -0.0000326200000000 ] - [ 0.0000396800000000, -0.0002674200000000, 0.0000760800000000 ] - [ 0.0000855800000000, -0.0002835200000000, 0.0001028800000000 ] - [ -0.0002356900000000, -0.0005424600000000, -0.0004412300000000 ] - [ -0.0000323400000000, -0.0003399500000000, -0.0002185000000000 ] - [ -0.0003108900000000, -0.0000408400000000, -0.0001853600000000 ] - [ -0.0000693400000000, -0.0003362700000000, -0.0001824200000000 ] - [ -0.0034112800000000, -0.0010543200000000, -0.0272841100000000 ] - [ -0.0000127700000000, 0.0003280400000000, -0.0002083500000000 ] - [ -0.0000632400000000, 0.0003130600000000, -0.0002540200000000 ] - [ -0.0000303400000000, 0.0003025100000000, -0.0001593900000000 ] - [ -0.0003389200000000, -0.0000140900000000, 0.0001972700000000 ] - [ -0.0002563300000000, -0.0002506400000000, 0.0000707100000000 ] - [ -0.0017103000000000, -0.0036944000000000, 0.0043295300000000 ] - [ -0.0002335000000000, -0.0002319900000000, 0.0000469700000000 ] - [ 0.0002604900000000, -0.0001739500000000, 0.0001516800000000 ] - [ -0.0000633200000000, -0.0003350400000000, 0.0004593100000000 ] - [ 0.0002804400000000, -0.0002666500000000, 0.0000081800000000 ] - [ 0.0000871000000000, -0.0002059400000000, 0.0002471000000000 ] - [ 0.0003472500000000, 0.0002433100000000, -0.0002299100000000 ] - [ 0.0003939500000000, -0.0001106000000000, -0.0007197800000000 ] - [ 0.0002972500000000, 0.0002190300000000, -0.0000712200000000 ] - [ 0.0002717300000000, 0.0002569900000000, -0.0001028100000000 ] - [ 0.0000424900000000, -0.0006375700000000, -0.0001135700000000 ] - [ -0.0002176600000000, 0.0002264600000000, -0.0000325000000000 ] - [ -0.0003609500000000, 0.0006471900000000, -0.0000553000000000 ] - [ -0.0001864900000000, 0.0002351700000000, -0.0000300500000000 ] - [ 0.0000747400000000, -0.0002930800000000, 0.0002215000000000 ] - [ -0.0000336600000000, -0.0002159300000000, 0.0002233000000000 ] - [ 0.0002153700000000, -0.0003509100000000, 0.0002484900000000 ] - [ 0.0000525700000000, -0.0001311600000000, 0.0004251800000000 ] - [ -0.0000633200000000, -0.0002800800000000, 0.0005912400000000 ] - [ 0.0000179700000000, -0.0002799200000000, -0.0000486700000000 ] - [ -0.0000847100000000, -0.0003636900000000, 0.0000136800000000 ] - [ -0.0000053500000000, -0.0003275000000000, -0.0000937600000000 ] - [ 0.0001571900000000, -0.0002238100000000, -0.0000233800000000 ] - [ 0.0001097600000000, -0.0002694300000000, -0.0000070300000000 ] - [ 0.0001129100000000, -0.0000415800000000, 0.0000696300000000 ] - [ 0.0013303200000000, 0.0000540700000000, 0.0021405900000000 ] - [ 0.0000067700000000, -0.0000291500000000, 0.0001581200000000 ] - [ 0.0000500800000000, -0.0002417100000000, 0.0001599900000000 ] - [ -0.0012189500000000, -0.0021736600000000, -0.0000862500000000 ] - [ 0.0001800100000000, -0.0002922500000000, 0.0000768700000000 ] - [ -0.0000780600000000, -0.0001875100000000, -0.0003155700000000 ] - [ 0.0035302600000000, -0.0026311300000000, 0.0025451200000000 ] - [ 0.0000159900000000, -0.0002754600000000, -0.0002421300000000 ] - [ -0.0001211600000000, -0.0002235200000000, -0.0002881500000000 ] - [ 0.0002032600000000, 0.0003342900000000, -0.0000986700000000 ] - [ -0.0014963400000000, 0.0005421700000000, 0.0003172600000000 ] - [ 0.0000157200000000, 0.0002294400000000, -0.0001719400000000 ] - [ -0.0000656400000000, 0.0001303700000000, -0.0001986600000000 ] - [ 0.0001477400000000, 0.0000609700000000, 0.0006319100000000 ] - [ -0.0000676600000000, 0.0001808800000000, 0.0003782200000000 ] - [ -0.0003234000000000, 0.0001114100000000, 0.0008073000000000 ] - [ 0.0000696500000000, 0.0002354100000000, 0.0002711500000000 ] - [ 0.0007300800000000, 0.0010759000000000, 0.0043326100000000 ] - [ -0.0001117700000000, 0.0001201900000000, 0.0000309000000000 ] - [ -0.0001961000000000, 0.0000364500000000, 0.0000557200000000 ] - [ -0.0001807200000000, 0.0000762800000000, 0.0000044000000000 ] - [ -0.0011180200000000, 0.0032690000000000, 0.0041937900000000 ] - [ -0.0002177100000000, -0.0000658300000000, -0.0000189800000000 ] - [ -0.0003826900000000, -0.0001918000000000, -0.0001535300000000 ] - [ -0.0001907500000000, -0.0000952600000000, -0.0000205500000000 ] - [ -0.0001959000000000, -0.0001156700000000, 0.0001817100000000 ] - [ 0.0004342000000000, 0.0000503400000000, 0.0001197200000000 ] - [ 0.0000700900000000, 0.0001020200000000, 0.0002138500000000 ] - [ 0.0001222700000000, 0.0002331100000000, -0.0000134300000000 ] - [ 0.0003993200000000, 0.0001695400000000, -0.0000120700000000 ] - [ 0.0000853400000000, 0.0001682000000000, -0.0000160500000000 ] - [ 0.0003777700000000, -0.0000488700000000, 0.0000050200000000 ] - [ 0.0000678300000000, 0.0000156200000000, -0.0000893600000000 ] - [ 0.0000988900000000, -0.0000193200000000, -0.0000846800000000 ] - [ 0.0000024700000000, -0.0001024500000000, -0.0000459300000000 ] - [ 0.0007540900000000, -0.0007973300000000, -0.0003925300000000 ] - [ -0.0000066100000000, -0.0001726400000000, -0.0001439200000000 ] - [ -0.0015681000000000, -0.0010899700000000, 0.0011291900000000 ] - [ 0.0001733400000000, -0.0001668600000000, 0.0000464900000000 ] - [ -0.0000360800000000, -0.0001176900000000, 0.0000273100000000 ] - [ 0.0000518400000000, -0.0000482500000000, 0.0000705800000000 ] - [ 0.0020647400000000, 0.0005298400000000, 0.0000373300000000 ] - [ -0.0001542400000000, 0.0001279800000000, 0.0000240000000000 ] - [ 0.0000056900000000, 0.0000758800000000, 0.0000359600000000 ] - [ -0.0000651600000000, 0.0001191900000000, 0.0000341100000000 ] - [ 0.0000360900000000, 0.0002990000000000, 0.0000459700000000 ] - [ -0.0003269300000000, 0.0005381500000000, -0.0002095800000000 ] - [ 0.0000242500000000, 0.0003534800000000, 0.0000458300000000 ] - [ 0.0009403400000000, 0.0016524400000000, -0.0002111400000000 ] - [ -0.0002726500000000, -0.0003253200000000, 0.0000453400000000 ] - [ -0.0003955900000000, -0.0002539200000000, 0.0001559800000000 ] - [ -0.0003332100000000, -0.0004232400000000, 0.0001434300000000 ] - [ -0.0005919400000000, 0.0004184100000000, 0.0015753000000000 ] - [ -0.0000593500000000, -0.0004223200000000, 0.0001310400000000 ] - [ 0.0001911600000000, -0.0004621300000000, 0.0001820900000000 ] - [ -0.0008824900000000, 0.0000426500000000, 0.0004029900000000 ] - [ 0.0006438800000000, -0.0002494700000000, 0.0005702100000000 ] - [ 0.0001484200000000, 0.0011625200000000, -0.0024228900000000 ] - [ -0.0002761600000000, -0.0004165400000000, -0.0001671200000000 ] - [ -0.0000250300000000, -0.0004095500000000, -0.0004701100000000 ] - [ -0.0002203000000000, -0.0003774400000000, -0.0001397200000000 ] - [ 0.0005252800000000, -0.0001425100000000, 0.0084004800000000 ] - [ -0.0001613400000000, 0.0003865200000000, -0.0000774600000000 ] - [ -0.0000764100000000, 0.0003197800000000, -0.0000632200000000 ] - [ -0.0000653500000000, 0.0003825600000000, -0.0001518500000000 ] - [ 0.0006934900000000, 0.0008665900000000, -0.0000993800000000 ] - [ -0.0007939500000000, 0.0012891400000000, -0.0004013800000000 ] - [ 0.0000206100000000, 0.0003550700000000, 0.0001011700000000 ] - [ 0.0002250000000000, -0.0002737900000000, -0.0003204500000000 ] - [ -0.0003804400000000, 0.0002566200000000, -0.0002780300000000 ] - [ 0.0005284000000000, -0.0000033200000000, -0.0012287000000000 ] - [ -0.0004208600000000, 0.0004397500000000, -0.0001472100000000 ] - [ 0.0004980500000000, 0.0010399600000000, -0.0001238600000000 ] - [ 0.0008312000000000, -0.0001575900000000, -0.0027020900000000 ] - [ 0.0001725800000000, 0.0003290800000000, -0.0001759000000000 ] - [ 0.0004244600000000, 0.0004870800000000, -0.0002582400000000 ] - [ 0.0002443400000000, 0.0004505700000000, -0.0000643600000000 ] - [ -0.0000369000000000, 0.0004436500000000, 0.0025358700000000 ] - [ 0.0001935300000000, -0.0003684000000000, 0.0002473400000000 ] - [ 0.0005561500000000, -0.0002471600000000, 0.0008664600000000 ] - [ 0.0002006400000000, -0.0003107700000000, 0.0002023300000000 ]- atom: 17 displacement: [ 0.0000188321081260, 0.0000000000000000, -0.0099999822675695 ] forces: - [ -0.0001168000000000, 0.0002557200000000, -0.0002081200000000 ] - [ -0.0000780100000000, 0.0003330300000000, -0.0001938300000000 ] - [ 0.0004851400000000, -0.0002058200000000, -0.0009125300000000 ] - [ 0.0001433100000000, 0.0002982000000000, -0.0002369900000000 ] - [ -0.0006299000000000, -0.0002873400000000, -0.0004480600000000 ] - [ 0.0000948800000000, 0.0002473300000000, 0.0000756000000000 ] - [ 0.0000497000000000, 0.0002276000000000, 0.0000152900000000 ] - [ 0.0001790900000000, 0.0003922000000000, 0.0000386800000000 ] - [ 0.0000676500000000, -0.0002288500000000, 0.0007258700000000 ] - [ 0.0002072400000000, -0.0003855300000000, 0.0003336300000000 ] - [ 0.0000991500000000, -0.0003699000000000, 0.0002251800000000 ] - [ 0.0000533700000000, -0.0003538200000000, 0.0001986700000000 ] - [ 0.0000963100000000, -0.0000965200000000, 0.0001401100000000 ] - [ -0.0001069800000000, -0.0002974400000000, -0.0000815500000000 ] - [ 0.0001689500000000, -0.0005932100000000, -0.0001145000000000 ] - [ -0.0000689300000000, -0.0003004900000000, -0.0001184200000000 ] - [ 0.0033658100000000, 0.0018750000000000, 0.0265258600000000 ] - [ -0.0000815000000000, 0.0002890100000000, -0.0000705200000000 ] - [ -0.0000316700000000, 0.0003025400000000, -0.0000252900000000 ] - [ -0.0000639600000000, 0.0003141700000000, -0.0001193900000000 ] - [ -0.0001851100000000, -0.0004536300000000, -0.0001492900000000 ] - [ -0.0002671200000000, -0.0002191600000000, -0.0000233300000000 ] - [ 0.0011680500000000, 0.0031757400000000, -0.0042280500000000 ] - [ -0.0002900700000000, -0.0002377300000000, 0.0000005000000000 ] - [ 0.0002643300000000, -0.0002950100000000, -0.0001985100000000 ] - [ 0.0005852300000000, -0.0001322600000000, -0.0005053000000000 ] - [ 0.0002440800000000, -0.0002035100000000, -0.0000558500000000 ] - [ 0.0004351700000000, -0.0002651200000000, -0.0002932600000000 ] - [ 0.0001746600000000, 0.0002273700000000, 0.0001817500000000 ] - [ 0.0001382700000000, 0.0005854200000000, 0.0006712800000000 ] - [ 0.0002263000000000, 0.0002506600000000, 0.0000238600000000 ] - [ 0.0002531500000000, 0.0002113700000000, 0.0000549700000000 ] - [ -0.0005649900000000, 0.0011024600000000, 0.0001696000000000 ] - [ -0.0003060500000000, 0.0002433400000000, 0.0000805900000000 ] - [ -0.0001634600000000, -0.0001752100000000, 0.0001038200000000 ] - [ -0.0003372500000000, 0.0002346300000000, 0.0000778300000000 ] - [ 0.0000201600000000, -0.0003235700000000, 0.0000573300000000 ] - [ 0.0001274100000000, -0.0004006300000000, 0.0000542000000000 ] - [ -0.0001191600000000, -0.0002663000000000, 0.0000303700000000 ] - [ 0.0000382300000000, -0.0004875600000000, -0.0001491100000000 ] - [ -0.0000326500000000, -0.0003328400000000, -0.0008677300000000 ] - [ -0.0001123200000000, -0.0003367200000000, -0.0002299400000000 ] - [ -0.0000100000000000, -0.0002549900000000, -0.0002915200000000 ] - [ -0.0000889000000000, -0.0002896400000000, -0.0001851600000000 ] - [ 0.0002772900000000, 0.0000601300000000, 0.0000224500000000 ] - [ 0.0003247400000000, 0.0001058700000000, 0.0000084800000000 ] - [ 0.0003212200000000, -0.0001222300000000, -0.0000703300000000 ] - [ -0.0008941600000000, -0.0002191300000000, -0.0021340900000000 ] - [ 0.0000317900000000, -0.0004764400000000, 0.0002628500000000 ] - [ -0.0000097600000000, -0.0002498900000000, 0.0002657400000000 ] - [ 0.0012617300000000, 0.0016808200000000, 0.0005043100000000 ] - [ -0.0001389100000000, -0.0001995800000000, 0.0003481300000000 ] - [ 0.0000378100000000, -0.0003041500000000, -0.0001103800000000 ] - [ -0.0036258600000000, 0.0021667900000000, -0.0029984500000000 ] - [ -0.0000561100000000, -0.0002169300000000, -0.0001837500000000 ] - [ 0.0000807000000000, -0.0002703000000000, -0.0001363200000000 ] - [ -0.0002421000000000, 0.0001572400000000, -0.0003268700000000 ] - [ 0.0014442300000000, -0.0000449800000000, -0.0007467900000000 ] - [ -0.0000557200000000, 0.0002617300000000, -0.0002540300000000 ] - [ 0.0000251700000000, 0.0003579600000000, -0.0002288200000000 ] - [ -0.0001078000000000, 0.0004307500000000, -0.0002043000000000 ] - [ 0.0001083500000000, 0.0003109200000000, 0.0000480700000000 ] - [ 0.0003593500000000, 0.0003749200000000, -0.0003754500000000 ] - [ -0.0000283100000000, 0.0002561900000000, 0.0001552900000000 ] - [ -0.0011772300000000, -0.0009445800000000, -0.0044170000000000 ] - [ -0.0003223200000000, 0.0000440400000000, -0.0000291400000000 ] - [ -0.0002384100000000, 0.0001261400000000, -0.0000525400000000 ] - [ -0.0002534800000000, 0.0000878800000000, -0.0000027900000000 ] - [ 0.0006788100000000, -0.0033654600000000, -0.0041199000000000 ] - [ -0.0002159600000000, -0.0000981300000000, 0.0000204600000000 ] - [ -0.0000513600000000, 0.0000265000000000, 0.0001531100000000 ] - [ -0.0002426900000000, -0.0000690600000000, 0.0000223300000000 ] - [ 0.0002621900000000, 0.0003252800000000, -0.0002297800000000 ] - [ -0.0003711800000000, 0.0001597000000000, -0.0001691300000000 ] - [ -0.0000028200000000, 0.0001057300000000, -0.0002603200000000 ] - [ -0.0000575900000000, -0.0000233200000000, -0.0000357200000000 ] - [ 0.0000344500000000, -0.0000049000000000, 0.0000088100000000 ] - [ 0.0003546600000000, -0.0000054600000000, 0.0000027200000000 ] - [ 0.0000563300000000, 0.0002122700000000, -0.0000073300000000 ] - [ 0.0003663500000000, 0.0001492400000000, 0.0000851100000000 ] - [ -0.0000340300000000, -0.0001916500000000, 0.0000344400000000 ] - [ 0.0000636400000000, -0.0001077200000000, -0.0000034100000000 ] - [ -0.0006883400000000, 0.0005865000000000, 0.0003343300000000 ] - [ 0.0000720100000000, -0.0000370000000000, 0.0000945500000000 ] - [ 0.0015212700000000, 0.0008864900000000, -0.0010836300000000 ] - [ -0.0002388900000000, -0.0000427500000000, 0.0000038500000000 ] - [ -0.0000284300000000, -0.0000925600000000, 0.0000226400000000 ] - [ -0.0001177700000000, -0.0001624600000000, -0.0000205700000000 ] - [ -0.0021079200000000, -0.0003124700000000, 0.0000081700000000 ] - [ 0.0000895500000000, 0.0000817600000000, 0.0000241000000000 ] - [ -0.0000719000000000, 0.0001332300000000, 0.0000124000000000 ] - [ 0.0000010700000000, 0.0000897400000000, 0.0000143000000000 ] - [ 0.0000572800000000, 0.0003172900000000, 0.0002335100000000 ] - [ 0.0004321500000000, 0.0000713600000000, 0.0004982100000000 ] - [ 0.0000704800000000, 0.0002636200000000, 0.0002334900000000 ] - [ -0.0008457300000000, -0.0010365500000000, 0.0004920300000000 ] - [ -0.0002783200000000, -0.0003993400000000, -0.0001568100000000 ] - [ -0.0001563500000000, -0.0004641900000000, -0.0002712100000000 ] - [ -0.0002172700000000, -0.0003025300000000, -0.0002556400000000 ] - [ -0.0000357600000000, -0.0012083500000000, -0.0017233400000000 ] - [ 0.0001941300000000, -0.0003067000000000, 0.0001563200000000 ] - [ -0.0000600300000000, -0.0002639600000000, 0.0001074300000000 ] - [ 0.0010139700000000, -0.0007674700000000, -0.0001109900000000 ] - [ -0.0005114800000000, -0.0004794600000000, -0.0002742400000000 ] - [ -0.0002834900000000, -0.0019023900000000, 0.0021326200000000 ] - [ 0.0001427400000000, -0.0003118200000000, -0.0001204900000000 ] - [ -0.0001090200000000, -0.0003154000000000, 0.0001793000000000 ] - [ 0.0000871400000000, -0.0003505800000000, -0.0001469000000000 ] - [ -0.0006248500000000, 0.0007113800000000, -0.0081838500000000 ] - [ 0.0000266300000000, 0.0003423900000000, -0.0002086900000000 ] - [ -0.0000543000000000, 0.0004120400000000, -0.0002195000000000 ] - [ -0.0000693200000000, 0.0003466400000000, -0.0001339800000000 ] - [ -0.0005586900000000, -0.0001387100000000, 0.0003848200000000 ] - [ 0.0009318700000000, -0.0005675100000000, 0.0006837800000000 ] - [ 0.0001105000000000, 0.0003743600000000, 0.0001843100000000 ] - [ -0.0000871300000000, 0.0010028100000000, 0.0006045200000000 ] - [ -0.0001711200000000, 0.0004671400000000, 0.0001672300000000 ] - [ -0.0010725300000000, 0.0007241100000000, 0.0011195600000000 ] - [ -0.0001307900000000, 0.0002857500000000, 0.0000364400000000 ] - [ -0.0010403500000000, -0.0003038800000000, 0.0000176600000000 ] - [ -0.0002561900000000, 0.0008765800000000, 0.0028068900000000 ] - [ 0.0003783200000000, 0.0003958900000000, 0.0002865400000000 ] - [ 0.0001283400000000, 0.0002391100000000, 0.0003681900000000 ] - [ 0.0003066700000000, 0.0002745600000000, 0.0001754800000000 ] - [ 0.0005544000000000, -0.0011264300000000, -0.0024148400000000 ] - [ 0.0003586000000000, -0.0003560700000000, -0.0001357100000000 ] - [ -0.0000053300000000, -0.0004797300000000, -0.0007556700000000 ] - [ 0.0003504000000000, -0.0004136400000000, -0.0000910400000000 ]- atom: 21 displacement: [ 0.0099999749786687, 0.0000000000000000, 0.0000223702033843 ] forces: - [ 0.0000457300000000, 0.0002197400000000, 0.0000460500000000 ] - [ -0.0003999800000000, 0.0003399200000000, 0.0000227700000000 ] - [ -0.0000015900000000, 0.0003321400000000, -0.0001394900000000 ] - [ -0.0001531800000000, 0.0002989200000000, -0.0001329100000000 ] - [ 0.0001332200000000, 0.0005296600000000, 0.0002727300000000 ] - [ -0.0000804800000000, 0.0002817200000000, 0.0001524200000000 ] - [ 0.0000982700000000, 0.0001518000000000, 0.0002777400000000 ] - [ -0.0000421900000000, 0.0003379500000000, 0.0001523900000000 ] - [ 0.0001743000000000, -0.0002700700000000, 0.0001305000000000 ] - [ -0.0001036100000000, -0.0003925400000000, 0.0001469400000000 ] - [ 0.0000464800000000, -0.0007154500000000, -0.0005117700000000 ] - [ -0.0003664000000000, -0.0002170800000000, 0.0001084100000000 ] - [ 0.0011949000000000, -0.0008679200000000, -0.0002802800000000 ] - [ -0.0003719700000000, -0.0004324600000000, -0.0002561900000000 ] - [ 0.0000311400000000, -0.0005509000000000, -0.0002610700000000 ] - [ -0.0002835100000000, -0.0002521100000000, -0.0002334500000000 ] - [ -0.0001844600000000, 0.0002729300000000, -0.0002155400000000 ] - [ 0.0000806400000000, 0.0002699200000000, -0.0001333800000000 ] - [ -0.0005363100000000, 0.0005946100000000, -0.0015561300000000 ] - [ 0.0001137000000000, 0.0003399800000000, -0.0001106000000000 ] - [ -0.0174882200000000, 0.0065641100000000, 0.0068462000000000 ] - [ -0.0000175600000000, -0.0002464700000000, -0.0000323000000000 ] - [ -0.0004718500000000, -0.0002596500000000, 0.0001067100000000 ] - [ -0.0001469700000000, -0.0002277400000000, 0.0000005100000000 ] - [ 0.0004344300000000, -0.0003926000000000, -0.0000280300000000 ] - [ 0.0009244000000000, 0.0002862000000000, -0.0006602000000000 ] - [ 0.0004340500000000, -0.0000526900000000, -0.0000106500000000 ] - [ 0.0009226300000000, -0.0016617600000000, 0.0001076600000000 ] - [ 0.0002990600000000, 0.0001952100000000, -0.0000660400000000 ] - [ 0.0002154300000000, 0.0002351400000000, 0.0000309100000000 ] - [ 0.0004728300000000, 0.0003499700000000, -0.0002309900000000 ] - [ 0.0001817200000000, 0.0000962400000000, 0.0000720800000000 ] - [ -0.0005424500000000, 0.0002236400000000, 0.0000211700000000 ] - [ -0.0000707000000000, 0.0002305400000000, -0.0000681500000000 ] - [ -0.0003927400000000, 0.0002883600000000, 0.0000339800000000 ] - [ -0.0001464700000000, 0.0002486300000000, -0.0000240600000000 ] - [ 0.0008234300000000, -0.0003139200000000, 0.0002264400000000 ] - [ 0.0012180400000000, -0.0001253700000000, 0.0002701500000000 ] - [ 0.0000690800000000, -0.0002778200000000, 0.0001747500000000 ] - [ 0.0000399300000000, -0.0003885300000000, 0.0001482400000000 ] - [ -0.0007208400000000, -0.0003454700000000, -0.0002386600000000 ] - [ 0.0001678900000000, -0.0003573200000000, -0.0000632600000000 ] - [ -0.0009213400000000, 0.0000198200000000, 0.0001593900000000 ] - [ 0.0001679500000000, -0.0002560200000000, -0.0000947900000000 ] - [ 0.0004362300000000, -0.0000822300000000, 0.0001150000000000 ] - [ 0.0018987700000000, 0.0008476600000000, -0.0023451400000000 ] - [ 0.0002358000000000, -0.0000802900000000, 0.0000000000000000 ] - [ 0.0001566100000000, -0.0000897900000000, -0.0000491100000000 ] - [ -0.0002933900000000, -0.0006661900000000, 0.0006381400000000 ] - [ 0.0003356000000000, -0.0002437300000000, 0.0001470900000000 ] - [ -0.0000960400000000, -0.0001959300000000, 0.0002036900000000 ] - [ 0.0001187700000000, -0.0001885900000000, 0.0002250000000000 ] - [ 0.0001891100000000, -0.0003937200000000, -0.0001803700000000 ] - [ -0.0002965200000000, -0.0000791100000000, -0.0003761500000000 ] - [ 0.0000805000000000, -0.0001666600000000, -0.0002725600000000 ] - [ -0.0002397800000000, -0.0003184500000000, -0.0003429200000000 ] - [ 0.0000706700000000, 0.0001420900000000, -0.0002476300000000 ] - [ -0.0001158900000000, 0.0012840500000000, 0.0002458500000000 ] - [ 0.0002737300000000, 0.0003997500000000, -0.0001525700000000 ] - [ 0.0008973200000000, -0.0021419300000000, 0.0008901100000000 ] - [ 0.0010902900000000, 0.0021382900000000, -0.0026500500000000 ] - [ 0.0002782400000000, 0.0001745400000000, 0.0002616800000000 ] - [ -0.0001278200000000, 0.0002983500000000, 0.0001420300000000 ] - [ 0.0001053800000000, 0.0002260000000000, 0.0002768800000000 ] - [ -0.0003401900000000, 0.0000381500000000, -0.0000471900000000 ] - [ -0.0000940900000000, 0.0001090700000000, 0.0000124100000000 ] - [ -0.0015382600000000, 0.0001163500000000, -0.0005164300000000 ] - [ 0.0000527500000000, 0.0001248700000000, 0.0000624600000000 ] - [ -0.0009152500000000, -0.0004445100000000, -0.0002823200000000 ] - [ -0.0000272100000000, -0.0001297300000000, -0.0000099600000000 ] - [ -0.0007071800000000, 0.0005860900000000, 0.0001163500000000 ] - [ -0.0000715900000000, -0.0000939000000000, -0.0000091800000000 ] - [ 0.0006000400000000, -0.0008611200000000, 0.0016260100000000 ] - [ 0.0004432200000000, 0.0002861900000000, -0.0000501400000000 ] - [ -0.0000925800000000, 0.0000916300000000, 0.0000015500000000 ] - [ 0.0002096700000000, 0.0000985100000000, -0.0000708900000000 ] - [ 0.0005351300000000, -0.0000658800000000, -0.0001175800000000 ] - [ 0.0002512500000000, 0.0000726500000000, 0.0004546400000000 ] - [ 0.0003609700000000, 0.0001941700000000, -0.0000284100000000 ] - [ 0.0001856300000000, -0.0000602500000000, 0.0000911700000000 ] - [ 0.0005927100000000, 0.0001730100000000, -0.0011996700000000 ] - [ 0.0003390700000000, -0.0001513200000000, -0.0000241300000000 ] - [ -0.0000593300000000, -0.0000468100000000, -0.0000327600000000 ] - [ 0.0002393100000000, -0.0001280700000000, -0.0000036300000000 ] - [ -0.0002993200000000, -0.0002826800000000, 0.0000587300000000 ] - [ 0.0003325400000000, 0.0000549200000000, -0.0000946000000000 ] - [ -0.0001489100000000, -0.0000348800000000, -0.0000259200000000 ] - [ 0.0001733400000000, -0.0001911800000000, 0.0000123700000000 ] - [ -0.0001628500000000, -0.0001321900000000, -0.0000863500000000 ] - [ 0.0001452100000000, 0.0001351600000000, 0.0000826600000000 ] - [ 0.0004073300000000, 0.0009883900000000, -0.0009513100000000 ] - [ 0.0002519500000000, 0.0000826600000000, 0.0001434700000000 ] - [ 0.0002134700000000, 0.0002576600000000, 0.0001380000000000 ] - [ -0.0001994300000000, 0.0004982300000000, -0.0001839300000000 ] - [ 0.0000710600000000, 0.0003246800000000, 0.0001575300000000 ] - [ -0.0000418700000000, 0.0003106800000000, -0.0000337100000000 ] - [ -0.0006534900000000, -0.0004366900000000, -0.0000136300000000 ] - [ 0.0007732500000000, 0.0000050500000000, 0.0007633500000000 ] - [ -0.0003989000000000, -0.0003074800000000, -0.0000414200000000 ] - [ -0.0000721100000000, -0.0004424900000000, 0.0000371000000000 ] - [ -0.0012161600000000, -0.0003502400000000, 0.0005602000000000 ] - [ -0.0003010200000000, -0.0002356800000000, -0.0006552800000000 ] - [ 0.0000403900000000, -0.0003708200000000, 0.0001847400000000 ] - [ -0.0001779600000000, -0.0004241400000000, -0.0000523200000000 ] - [ 0.0011779600000000, -0.0001907000000000, -0.0001257700000000 ] - [ -0.0006650400000000, -0.0004245300000000, -0.0001179900000000 ] - [ 0.0003589400000000, -0.0003134300000000, -0.0001149300000000 ] - [ -0.0004687700000000, -0.0004097500000000, -0.0001648100000000 ] - [ 0.0004708500000000, 0.0005451400000000, -0.0002637600000000 ] - [ -0.0003974400000000, 0.0004052500000000, -0.0001512800000000 ] - [ 0.0029839900000000, -0.0016225500000000, 0.0020923800000000 ] - [ -0.0006534700000000, 0.0003649300000000, -0.0001498500000000 ] - [ -0.0005611500000000, 0.0007230300000000, -0.0000526900000000 ] - [ -0.0004500300000000, -0.0003292800000000, 0.0005646100000000 ] - [ 0.0001091500000000, 0.0002297100000000, 0.0000690800000000 ] - [ 0.0000297300000000, 0.0007224800000000, 0.0006307100000000 ] - [ -0.0008184500000000, 0.0006895600000000, -0.0000607200000000 ] - [ 0.0010785500000000, -0.0009035000000000, -0.0003883500000000 ] - [ -0.0005339800000000, 0.0002076000000000, -0.0000955800000000 ] - [ 0.0006755500000000, 0.0009310100000000, -0.0001488800000000 ] - [ 0.0006721900000000, 0.0002074200000000, 0.0002155100000000 ] - [ 0.0000871500000000, 0.0004423800000000, 0.0000137400000000 ] - [ 0.0069787800000000, -0.0041273400000000, -0.0029853700000000 ] - [ -0.0003436500000000, 0.0001578500000000, -0.0001467600000000 ] - [ 0.0009055000000000, -0.0004418000000000, 0.0002461000000000 ] - [ -0.0000681200000000, -0.0002319500000000, 0.0001829000000000 ] - [ 0.0008367700000000, -0.0004986800000000, 0.0001768300000000 ] - [ 0.0000503700000000, -0.0004582900000000, 0.0001137100000000 ]- atom: 21 displacement: [ -0.0099999749786687, 0.0000000000000000, -0.0000223702033843 ] forces: - [ -0.0001826300000000, 0.0004160700000000, -0.0003487300000000 ] - [ 0.0002607200000000, 0.0002975500000000, -0.0003253000000000 ] - [ -0.0001366700000000, 0.0003057800000000, -0.0001624800000000 ] - [ 0.0000137000000000, 0.0003387800000000, -0.0001689500000000 ] - [ 0.0000066400000000, 0.0001081100000000, 0.0000287700000000 ] - [ 0.0002184200000000, 0.0003553400000000, 0.0001491700000000 ] - [ 0.0000432200000000, 0.0004864200000000, 0.0000241800000000 ] - [ 0.0001801900000000, 0.0002994100000000, 0.0001491900000000 ] - [ -0.0000350400000000, -0.0003671000000000, 0.0001710200000000 ] - [ 0.0002420800000000, -0.0002448100000000, 0.0001547500000000 ] - [ 0.0001214200000000, 0.0000946900000000, 0.0008320700000000 ] - [ 0.0005056100000000, -0.0004215700000000, 0.0001930400000000 ] - [ -0.0012795500000000, 0.0001692800000000, -0.0000269200000000 ] - [ 0.0002330300000000, -0.0002040700000000, -0.0000446200000000 ] - [ -0.0001680500000000, -0.0000866500000000, -0.0000406700000000 ] - [ 0.0001443800000000, -0.0003854800000000, -0.0000678200000000 ] - [ 0.0000903300000000, 0.0003443800000000, -0.0000620600000000 ] - [ -0.0001747400000000, 0.0003465300000000, -0.0001451600000000 ] - [ 0.0004487100000000, 0.0000148800000000, 0.0013046200000000 ] - [ -0.0002074000000000, 0.0002771100000000, -0.0001679300000000 ] - [ 0.0171651700000000, -0.0070817500000000, -0.0070782300000000 ] - [ -0.0005061500000000, -0.0002228100000000, 0.0000793500000000 ] - [ -0.0000513200000000, -0.0002105200000000, -0.0000601200000000 ] - [ -0.0003762800000000, -0.0002420200000000, 0.0000468300000000 ] - [ 0.0000897800000000, -0.0000777800000000, -0.0000188500000000 ] - [ -0.0004044700000000, -0.0007575400000000, 0.0006163600000000 ] - [ 0.0000895000000000, -0.0004159700000000, -0.0000368900000000 ] - [ -0.0004028000000000, 0.0011995300000000, -0.0001558500000000 ] - [ 0.0002239900000000, 0.0002736900000000, 0.0000186800000000 ] - [ 0.0003086900000000, 0.0002342400000000, -0.0000783300000000 ] - [ 0.0000500000000000, 0.0001204300000000, 0.0001828400000000 ] - [ 0.0003429800000000, 0.0003734000000000, -0.0001195900000000 ] - [ 0.0000179300000000, 0.0002462700000000, 0.0000272500000000 ] - [ -0.0004528000000000, 0.0002389200000000, 0.0001156600000000 ] - [ -0.0001305500000000, 0.0001793200000000, 0.0000136300000000 ] - [ -0.0003769500000000, 0.0002208300000000, 0.0000715500000000 ] - [ -0.0007244400000000, -0.0003023800000000, 0.0000519900000000 ] - [ -0.0011541300000000, -0.0004898400000000, 0.0000131500000000 ] - [ 0.0000240800000000, -0.0003391600000000, 0.0001041000000000 ] - [ 0.0000543300000000, -0.0002291100000000, 0.0001301500000000 ] - [ 0.0006279700000000, -0.0002717200000000, -0.0000384400000000 ] - [ -0.0002614900000000, -0.0002600800000000, -0.0002147700000000 ] - [ 0.0008295400000000, -0.0006471500000000, -0.0004442300000000 ] - [ -0.0002614900000000, -0.0003603200000000, -0.0001838800000000 ] - [ -0.0000017200000000, -0.0000823500000000, -0.0001155000000000 ] - [ -0.0014707300000000, -0.0010169000000000, 0.0023540400000000 ] - [ 0.0001975000000000, -0.0000848200000000, -0.0000013900000000 ] - [ 0.0002779700000000, -0.0000753400000000, 0.0000480400000000 ] - [ 0.0003367100000000, 0.0001759800000000, -0.0002126900000000 ] - [ -0.0002951900000000, -0.0002473600000000, 0.0002788000000000 ] - [ 0.0001366600000000, -0.0002973100000000, 0.0002218200000000 ] - [ -0.0000788100000000, -0.0003030000000000, 0.0002006000000000 ] - [ -0.0002295800000000, -0.0000984900000000, -0.0002462900000000 ] - [ 0.0002557900000000, -0.0004131400000000, -0.0000487000000000 ] - [ -0.0001213100000000, -0.0003242300000000, -0.0001544800000000 ] - [ 0.0002015600000000, -0.0001745800000000, -0.0000811100000000 ] - [ -0.0001107600000000, 0.0003481400000000, -0.0001785000000000 ] - [ 0.0000758800000000, -0.0007999800000000, -0.0006747900000000 ] - [ -0.0003135800000000, 0.0000920100000000, -0.0002735400000000 ] - [ -0.0009532600000000, 0.0026664700000000, -0.0013236400000000 ] - [ -0.0010522300000000, -0.0016597500000000, 0.0031013200000000 ] - [ -0.0002371600000000, 0.0003164000000000, 0.0001653700000000 ] - [ 0.0001692800000000, 0.0001918600000000, 0.0002845000000000 ] - [ -0.0000651100000000, 0.0002649400000000, 0.0001501900000000 ] - [ -0.0000938500000000, 0.0001256100000000, 0.0000490400000000 ] - [ -0.0003401100000000, 0.0000552100000000, -0.0000109800000000 ] - [ 0.0011115000000000, 0.0000468600000000, 0.0005226500000000 ] - [ -0.0004864500000000, 0.0000400900000000, -0.0000603500000000 ] - [ 0.0004792700000000, 0.0002901900000000, 0.0002898000000000 ] - [ -0.0004063500000000, -0.0000352600000000, 0.0000114200000000 ] - [ 0.0002767400000000, -0.0007627400000000, -0.0001165200000000 ] - [ -0.0003619200000000, -0.0000706700000000, 0.0000109300000000 ] - [ -0.0005328400000000, 0.0010636700000000, -0.0016628100000000 ] - [ -0.0003777300000000, -0.0000775900000000, 0.0000017900000000 ] - [ 0.0001568700000000, 0.0001170300000000, -0.0000513200000000 ] - [ -0.0001432100000000, 0.0001109000000000, 0.0000218000000000 ] - [ -0.0001005800000000, 0.0002303100000000, 0.0001141300000000 ] - [ 0.0001844000000000, 0.0000934100000000, -0.0004568300000000 ] - [ 0.0000726200000000, -0.0000293700000000, 0.0000259600000000 ] - [ 0.0002488700000000, 0.0002243400000000, -0.0000939800000000 ] - [ -0.0005262100000000, -0.0003772200000000, 0.0011350800000000 ] - [ -0.0002717300000000, -0.0000580900000000, -0.0000250600000000 ] - [ 0.0001234100000000, -0.0001635400000000, -0.0000169800000000 ] - [ -0.0001733100000000, -0.0000822200000000, -0.0000458800000000 ] - [ 0.0002326100000000, 0.0000722200000000, -0.0000088100000000 ] - [ -0.0003977400000000, -0.0002643400000000, 0.0001445600000000 ] - [ 0.0000812300000000, -0.0001745600000000, 0.0000764300000000 ] - [ -0.0002386300000000, -0.0000181700000000, 0.0000372400000000 ] - [ 0.0000956900000000, 0.0003401000000000, 0.0001344500000000 ] - [ -0.0002105400000000, 0.0000740400000000, -0.0000336800000000 ] - [ -0.0004707300000000, -0.0007629200000000, 0.0009861900000000 ] - [ -0.0003159500000000, 0.0001265500000000, -0.0000948700000000 ] - [ -0.0001196600000000, 0.0003589000000000, 0.0001406200000000 ] - [ 0.0002948400000000, 0.0001190500000000, 0.0004635800000000 ] - [ 0.0000221100000000, 0.0002918500000000, 0.0001211000000000 ] - [ 0.0001370300000000, 0.0003052500000000, 0.0003137400000000 ] - [ 0.0001009100000000, -0.0002889900000000, -0.0000981400000000 ] - [ -0.0013327400000000, -0.0007329200000000, -0.0008835500000000 ] - [ -0.0001526100000000, -0.0004159800000000, -0.0000699600000000 ] - [ -0.0004809000000000, -0.0002809000000000, -0.0001495100000000 ] - [ 0.0013459600000000, -0.0003805400000000, -0.0002692300000000 ] - [ 0.0004261600000000, -0.0004955700000000, 0.0009452500000000 ] - [ 0.0000929600000000, -0.0003567200000000, 0.0001027800000000 ] - [ 0.0003094300000000, -0.0003024300000000, 0.0003399900000000 ] - [ -0.0013073700000000, -0.0005369300000000, -0.0001616100000000 ] - [ 0.0005321300000000, -0.0003027000000000, -0.0001696400000000 ] - [ -0.0004904400000000, -0.0004128500000000, -0.0001718100000000 ] - [ 0.0003360700000000, -0.0003188200000000, -0.0001222100000000 ] - [ -0.0006023800000000, 0.0001809800000000, -0.0000205300000000 ] - [ 0.0002643100000000, 0.0003232200000000, -0.0001347400000000 ] - [ -0.0030977400000000, 0.0023370200000000, -0.0023668000000000 ] - [ 0.0005192800000000, 0.0003626700000000, -0.0001361600000000 ] - [ 0.0006928200000000, 0.0000056200000000, 0.0003387100000000 ] - [ 0.0005794800000000, 0.0010576600000000, -0.0002788200000000 ] - [ 0.0000245100000000, 0.0004985300000000, 0.0002172500000000 ] - [ 0.0001001600000000, 0.0000051600000000, -0.0003465000000000 ] - [ 0.0002643800000000, 0.0000365400000000, -0.0000502000000000 ] - [ -0.0016758800000000, 0.0015708500000000, 0.0002789300000000 ] - [ -0.0000178200000000, 0.0005153700000000, -0.0000157200000000 ] - [ -0.0012342200000000, -0.0002063000000000, 0.0000400400000000 ] - [ -0.0001220900000000, 0.0005185900000000, -0.0001054000000000 ] - [ 0.0004648800000000, 0.0002828900000000, 0.0000974500000000 ] - [ -0.0066225000000000, 0.0050245400000000, 0.0033069000000000 ] - [ 0.0008924900000000, 0.0005639500000000, 0.0002563000000000 ] - [ -0.0003557000000000, -0.0002848700000000, -0.0001381000000000 ] - [ 0.0006192400000000, -0.0004914700000000, -0.0000710700000000 ] - [ -0.0002911700000000, -0.0002205600000000, -0.0000672000000000 ] - [ 0.0005013700000000, -0.0002656600000000, -0.0000017300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002997400000000, 0.0006714100000000, -0.0000835600000000 ] - [ 0.0000942500000000, 0.0004224400000000, -0.0002366700000000 ] - [ -0.0000574700000000, 0.0001544900000000, -0.0001563700000000 ] - [ -0.0000677300000000, 0.0002040200000000, -0.0001512000000000 ] - [ 0.0002467000000000, 0.0003776500000000, 0.0000425500000000 ] - [ -0.0000099000000000, 0.0003512900000000, 0.0001195500000000 ] - [ -0.0002211500000000, 0.0000492800000000, 0.0002077500000000 ] - [ 0.0001559800000000, 0.0002640900000000, 0.0001511100000000 ] - [ 0.0001796100000000, -0.0005554500000000, 0.0002123700000000 ] - [ -0.0000707400000000, -0.0005471400000000, 0.0001496200000000 ] - [ 0.0001490600000000, 0.0005471300000000, 0.0002468200000000 ] - [ 0.0002311400000000, -0.0001648000000000, 0.0002326800000000 ] - [ -0.0008205800000000, 0.0008237400000000, -0.0001442100000000 ] - [ -0.0002217200000000, -0.0002161400000000, -0.0002042500000000 ] - [ -0.0002698500000000, -0.0006275200000000, -0.0001670900000000 ] - [ 0.0000506000000000, -0.0004242000000000, -0.0001052600000000 ] - [ 0.0000653500000000, 0.0005563900000000, 0.0000792100000000 ] - [ -0.0000149000000000, 0.0003448700000000, -0.0001551800000000 ] - [ -0.0008292600000000, 0.0012574000000000, -0.0035806100000000 ] - [ -0.0000856800000000, 0.0002895900000000, -0.0001366600000000 ] - [ 0.0066102300000000, -0.0235243500000000, 0.0069433100000000 ] - [ -0.0002746600000000, -0.0003363200000000, 0.0000642700000000 ] - [ -0.0002867900000000, 0.0002883700000000, -0.0000651500000000 ] - [ -0.0002555800000000, -0.0001414500000000, 0.0000050100000000 ] - [ 0.0000812900000000, -0.0001733700000000, -0.0000389400000000 ] - [ 0.0016872900000000, 0.0005503000000000, -0.0015346000000000 ] - [ 0.0004191800000000, -0.0001741400000000, -0.0000050300000000 ] - [ -0.0002573500000000, 0.0005510500000000, 0.0000342600000000 ] - [ 0.0002233900000000, 0.0002950000000000, -0.0000375600000000 ] - [ 0.0002630900000000, 0.0003732300000000, -0.0000488400000000 ] - [ 0.0003768500000000, 0.0001304800000000, -0.0000466700000000 ] - [ 0.0001239200000000, 0.0000943300000000, 0.0001107600000000 ] - [ -0.0002506500000000, -0.0000934500000000, -0.0000830000000000 ] - [ -0.0002586400000000, 0.0001439700000000, 0.0000027500000000 ] - [ -0.0003173400000000, 0.0006843200000000, 0.0001344100000000 ] - [ -0.0002766900000000, 0.0003083000000000, 0.0000403500000000 ] - [ -0.0001097600000000, -0.0005582400000000, 0.0001472100000000 ] - [ 0.0001875400000000, -0.0011977600000000, -0.0002080100000000 ] - [ 0.0000583200000000, -0.0001936400000000, 0.0001236800000000 ] - [ 0.0000605700000000, 0.0001968600000000, 0.0001622500000000 ] - [ -0.0000348500000000, 0.0002650700000000, -0.0005480600000000 ] - [ 0.0000015100000000, -0.0002828000000000, -0.0001394600000000 ] - [ -0.0004407900000000, 0.0018430500000000, 0.0007395800000000 ] - [ -0.0000975000000000, -0.0003428300000000, -0.0001311400000000 ] - [ 0.0002102800000000, -0.0002169300000000, 0.0000029600000000 ] - [ -0.0012030600000000, -0.0010824300000000, 0.0016133300000000 ] - [ 0.0002439800000000, 0.0000365700000000, 0.0000015900000000 ] - [ 0.0002882900000000, 0.0002237200000000, -0.0001147100000000 ] - [ -0.0002131100000000, -0.0012399700000000, 0.0004760500000000 ] - [ 0.0000606000000000, -0.0003778100000000, 0.0001424500000000 ] - [ 0.0000832200000000, 0.0003281000000000, 0.0004253900000000 ] - [ 0.0000206800000000, -0.0001297300000000, 0.0002561700000000 ] - [ -0.0000950100000000, -0.0001093200000000, -0.0003139400000000 ] - [ 0.0000681900000000, -0.0000217600000000, -0.0003257300000000 ] - [ 0.0000064900000000, -0.0002867600000000, -0.0001826300000000 ] - [ -0.0002638400000000, -0.0001313000000000, -0.0003393500000000 ] - [ -0.0000241100000000, 0.0002874700000000, -0.0002048500000000 ] - [ 0.0001453900000000, 0.0020646700000000, 0.0003998000000000 ] - [ 0.0000270000000000, 0.0001970800000000, -0.0001898500000000 ] - [ -0.0021963100000000, 0.0021969100000000, -0.0011067600000000 ] - [ 0.0024067900000000, 0.0011356400000000, -0.0030602900000000 ] - [ -0.0000584300000000, 0.0001149600000000, 0.0002912200000000 ] - [ -0.0001072100000000, 0.0008117700000000, 0.0002191100000000 ] - [ 0.0000499800000000, 0.0003682600000000, 0.0001605000000000 ] - [ -0.0001838600000000, 0.0003011700000000, -0.0001416000000000 ] - [ -0.0001901000000000, 0.0001337900000000, 0.0000081500000000 ] - [ -0.0000120800000000, -0.0001297400000000, 0.0002183200000000 ] - [ -0.0002632500000000, 0.0000382300000000, -0.0000427300000000 ] - [ 0.0000735600000000, 0.0017526900000000, 0.0016695600000000 ] - [ -0.0002189600000000, -0.0000836000000000, 0.0000217500000000 ] - [ -0.0005655700000000, 0.0010926600000000, 0.0000886800000000 ] - [ -0.0002192600000000, -0.0000781500000000, -0.0000150800000000 ] - [ -0.0007820400000000, 0.0002672900000000, -0.0010942800000000 ] - [ 0.0002413200000000, -0.0001109500000000, 0.0000353000000000 ] - [ 0.0002054800000000, 0.0003199000000000, -0.0000223500000000 ] - [ -0.0000968400000000, 0.0002150200000000, -0.0000501200000000 ] - [ 0.0001111400000000, -0.0000548600000000, 0.0001160200000000 ] - [ 0.0007730200000000, -0.0003994500000000, 0.0008515500000000 ] - [ 0.0003037700000000, 0.0002251100000000, -0.0000231000000000 ] - [ -0.0000757800000000, 0.0004791500000000, -0.0001164800000000 ] - [ 0.0002429300000000, -0.0011239000000000, 0.0004529200000000 ] - [ -0.0000509100000000, -0.0002574400000000, -0.0000670300000000 ] - [ -0.0001001700000000, 0.0002211800000000, 0.0001060600000000 ] - [ 0.0001601800000000, 0.0000275800000000, 0.0000487200000000 ] - [ -0.0002080500000000, -0.0000114000000000, -0.0000559000000000 ] - [ 0.0002088900000000, 0.0000290400000000, -0.0001384100000000 ] - [ 0.0002343800000000, 0.0000225000000000, -0.0000658700000000 ] - [ -0.0001541300000000, -0.0000507800000000, 0.0000245100000000 ] - [ -0.0002125800000000, 0.0004239000000000, 0.0001341900000000 ] - [ 0.0000270900000000, 0.0002236400000000, 0.0001060700000000 ] - [ 0.0009992000000000, 0.0002199500000000, -0.0001432200000000 ] - [ -0.0001509200000000, -0.0000189000000000, -0.0000321900000000 ] - [ 0.0000006000000000, 0.0002097500000000, 0.0000787500000000 ] - [ 0.0000752800000000, -0.0002651800000000, 0.0002404300000000 ] - [ 0.0001022400000000, 0.0004080100000000, 0.0001708900000000 ] - [ -0.0000489100000000, 0.0006431000000000, 0.0001094500000000 ] - [ -0.0002867700000000, -0.0001844500000000, 0.0000097400000000 ] - [ 0.0002759100000000, 0.0006996100000000, -0.0003560600000000 ] - [ -0.0003065900000000, -0.0005549200000000, -0.0000582100000000 ] - [ -0.0003785400000000, -0.0009372500000000, 0.0000383100000000 ] - [ -0.0002537400000000, 0.0003264400000000, 0.0002263400000000 ] - [ 0.0003984700000000, 0.0007493200000000, 0.0001636200000000 ] - [ 0.0002320500000000, -0.0006950800000000, 0.0000876200000000 ] - [ -0.0002914300000000, -0.0011367000000000, -0.0000740800000000 ] - [ 0.0001298300000000, -0.0006672500000000, 0.0005777300000000 ] - [ -0.0002125400000000, -0.0003304500000000, -0.0001372000000000 ] - [ -0.0002245900000000, -0.0009952500000000, -0.0004962100000000 ] - [ 0.0000835200000000, -0.0003888600000000, -0.0001398900000000 ] - [ 0.0003219500000000, -0.0008577200000000, -0.0002673700000000 ] - [ -0.0001669800000000, 0.0002549600000000, -0.0001515000000000 ] - [ 0.0005872300000000, 0.0084688600000000, -0.0060184400000000 ] - [ 0.0000221500000000, 0.0004960300000000, -0.0001311900000000 ] - [ 0.0006916500000000, 0.0003667200000000, 0.0002992000000000 ] - [ -0.0009015400000000, 0.0012879500000000, 0.0009236100000000 ] - [ -0.0002073200000000, 0.0001168200000000, 0.0001219800000000 ] - [ 0.0003024900000000, -0.0002651900000000, -0.0000944900000000 ] - [ -0.0001715500000000, 0.0004298400000000, -0.0001326300000000 ] - [ -0.0035349600000000, -0.0022137100000000, -0.0000892700000000 ] - [ -0.0003601900000000, 0.0002483200000000, -0.0000263500000000 ] - [ 0.0001841600000000, -0.0008114100000000, -0.0001574600000000 ] - [ 0.0001611800000000, -0.0008342900000000, 0.0004693900000000 ] - [ 0.0002773400000000, 0.0001418300000000, 0.0000774500000000 ] - [ -0.0031568600000000, 0.0071818900000000, 0.0030135400000000 ] - [ 0.0003307200000000, 0.0006292400000000, 0.0000616600000000 ] - [ -0.0002201500000000, 0.0001905400000000, -0.0006156500000000 ] - [ 0.0003378400000000, -0.0002672000000000, 0.0000584200000000 ] - [ 0.0010020600000000, -0.0013086600000000, 0.0001921000000000 ] - [ 0.0002231400000000, -0.0004629600000000, 0.0000598300000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001614700000000, -0.0000340500000000, -0.0002175300000000 ] - [ -0.0002336400000000, 0.0002148100000000, -0.0000644800000000 ] - [ -0.0000821700000000, 0.0004837400000000, -0.0001450400000000 ] - [ -0.0000707500000000, 0.0004343300000000, -0.0001503100000000 ] - [ -0.0001095700000000, 0.0002585900000000, 0.0002600800000000 ] - [ 0.0001495800000000, 0.0002858300000000, 0.0001824200000000 ] - [ 0.0003601600000000, 0.0005891100000000, 0.0000927500000000 ] - [ -0.0000174300000000, 0.0003740800000000, 0.0001504200000000 ] - [ -0.0000423300000000, -0.0000807300000000, 0.0000885300000000 ] - [ 0.0002113000000000, -0.0000881800000000, 0.0001519500000000 ] - [ 0.0000131600000000, -0.0011724400000000, 0.0000719100000000 ] - [ -0.0000937200000000, -0.0004726000000000, 0.0000690500000000 ] - [ 0.0007402500000000, -0.0015129300000000, -0.0001631400000000 ] - [ 0.0000839400000000, -0.0004229700000000, -0.0000972200000000 ] - [ 0.0001308300000000, -0.0000071200000000, -0.0001333200000000 ] - [ -0.0001899500000000, -0.0002116300000000, -0.0001968100000000 ] - [ -0.0001616900000000, 0.0000585000000000, -0.0003608100000000 ] - [ -0.0000816600000000, 0.0002722500000000, -0.0001237500000000 ] - [ 0.0007319200000000, -0.0006372700000000, 0.0032920900000000 ] - [ -0.0000101000000000, 0.0003273000000000, -0.0001423000000000 ] - [ -0.0070016700000000, 0.0228645300000000, -0.0067313800000000 ] - [ -0.0002506700000000, -0.0001318400000000, -0.0000168800000000 ] - [ -0.0002378200000000, -0.0007606800000000, 0.0001126500000000 ] - [ -0.0002697000000000, -0.0003279500000000, 0.0000425300000000 ] - [ 0.0004444100000000, -0.0002950300000000, -0.0000077400000000 ] - [ -0.0011808100000000, -0.0010289700000000, 0.0015072200000000 ] - [ 0.0001044300000000, -0.0002958400000000, -0.0000426200000000 ] - [ 0.0007866000000000, -0.0010280700000000, -0.0000827500000000 ] - [ 0.0003015500000000, 0.0001741300000000, -0.0000099300000000 ] - [ 0.0002618400000000, 0.0000955900000000, 0.0000010400000000 ] - [ 0.0001468700000000, 0.0003387300000000, -0.0000002500000000 ] - [ 0.0004014500000000, 0.0003742400000000, -0.0001586100000000 ] - [ -0.0002734100000000, 0.0005658000000000, 0.0001307500000000 ] - [ -0.0002668300000000, 0.0003260600000000, 0.0000449500000000 ] - [ -0.0002075400000000, -0.0002160300000000, -0.0000868800000000 ] - [ -0.0002485200000000, 0.0001604400000000, 0.0000069600000000 ] - [ 0.0002025800000000, -0.0000563300000000, 0.0001318500000000 ] - [ -0.0000841600000000, 0.0005881100000000, 0.0004875400000000 ] - [ 0.0000372300000000, -0.0004237000000000, 0.0001553900000000 ] - [ 0.0000343700000000, -0.0008173200000000, 0.0001166000000000 ] - [ -0.0000617500000000, -0.0008893000000000, 0.0002742900000000 ] - [ -0.0000980900000000, -0.0003332600000000, -0.0001391700000000 ] - [ 0.0003425600000000, -0.0024168000000000, -0.0009991500000000 ] - [ 0.0000020000000000, -0.0002739400000000, -0.0001478800000000 ] - [ 0.0002241400000000, 0.0000536000000000, -0.0000048600000000 ] - [ 0.0016425400000000, 0.0009228300000000, -0.0016190700000000 ] - [ 0.0001910700000000, -0.0002011900000000, -0.0000028500000000 ] - [ 0.0001462200000000, -0.0003901600000000, 0.0001148100000000 ] - [ 0.0002543800000000, 0.0007494000000000, -0.0000430200000000 ] - [ -0.0000216300000000, -0.0001125900000000, 0.0002839300000000 ] - [ -0.0000432100000000, -0.0008231700000000, -0.0000009100000000 ] - [ 0.0000192600000000, -0.0003627500000000, 0.0001688900000000 ] - [ 0.0000539000000000, -0.0003819000000000, -0.0001129900000000 ] - [ -0.0001085600000000, -0.0004692600000000, -0.0001015100000000 ] - [ -0.0000474200000000, -0.0002048700000000, -0.0002440300000000 ] - [ 0.0002233000000000, -0.0003614200000000, -0.0000872600000000 ] - [ -0.0000161300000000, 0.0002048000000000, -0.0002204300000000 ] - [ -0.0001873000000000, -0.0015942500000000, -0.0008332100000000 ] - [ -0.0000680900000000, 0.0002943900000000, -0.0002361600000000 ] - [ 0.0021207000000000, -0.0016807600000000, 0.0006629300000000 ] - [ -0.0023820900000000, -0.0006349100000000, 0.0035085300000000 ] - [ 0.0000984100000000, 0.0003780200000000, 0.0001350200000000 ] - [ 0.0001472800000000, -0.0003225500000000, 0.0002084600000000 ] - [ -0.0000094900000000, 0.0001229600000000, 0.0002663000000000 ] - [ -0.0002508900000000, -0.0001366400000000, 0.0001446400000000 ] - [ -0.0002459800000000, 0.0000308900000000, -0.0000069500000000 ] - [ -0.0004247900000000, 0.0002928200000000, -0.0002251700000000 ] - [ -0.0001727000000000, 0.0001265900000000, 0.0000438100000000 ] - [ -0.0005113300000000, -0.0019465100000000, -0.0016958000000000 ] - [ -0.0002171100000000, -0.0000801600000000, -0.0000200500000000 ] - [ 0.0001336400000000, -0.0012677600000000, -0.0000852800000000 ] - [ -0.0002161900000000, -0.0000861400000000, 0.0000170100000000 ] - [ 0.0008499000000000, -0.0000518200000000, 0.0010470000000000 ] - [ -0.0001775900000000, 0.0003222500000000, -0.0000845200000000 ] - [ -0.0001407100000000, -0.0001114900000000, -0.0000257600000000 ] - [ 0.0001616200000000, -0.0000066700000000, 0.0000015000000000 ] - [ 0.0003247000000000, 0.0002207500000000, -0.0001184700000000 ] - [ -0.0003434700000000, 0.0005694600000000, -0.0008640200000000 ] - [ 0.0001308700000000, -0.0000616400000000, 0.0000213300000000 ] - [ 0.0005115900000000, -0.0003162400000000, 0.0001147400000000 ] - [ -0.0001770100000000, 0.0009141700000000, -0.0004976100000000 ] - [ 0.0001160700000000, 0.0000500700000000, 0.0000190200000000 ] - [ 0.0001663900000000, -0.0004327400000000, -0.0001557800000000 ] - [ -0.0000977600000000, -0.0002375700000000, -0.0000980700000000 ] - [ 0.0001432100000000, -0.0001964400000000, 0.0001038300000000 ] - [ -0.0002758100000000, -0.0002378400000000, 0.0001882700000000 ] - [ -0.0002992600000000, -0.0002324100000000, 0.0001143400000000 ] - [ 0.0000890300000000, -0.0001588700000000, 0.0000241500000000 ] - [ 0.0001492800000000, -0.0002160300000000, -0.0000861700000000 ] - [ -0.0000934300000000, -0.0000144700000000, -0.0000582300000000 ] - [ -0.0010632100000000, -0.0000082800000000, 0.0001894700000000 ] - [ 0.0000859900000000, 0.0002284500000000, 0.0000811900000000 ] - [ 0.0000942300000000, 0.0004079200000000, 0.0002000600000000 ] - [ 0.0000199100000000, 0.0008859100000000, 0.0000376100000000 ] - [ -0.0000071900000000, 0.0002085200000000, 0.0001077300000000 ] - [ 0.0001443600000000, -0.0000281100000000, 0.0001691400000000 ] - [ -0.0002641700000000, -0.0005413700000000, -0.0001209700000000 ] - [ -0.0008295900000000, -0.0014256500000000, 0.0002464900000000 ] - [ -0.0002446500000000, -0.0001695300000000, -0.0000529600000000 ] - [ -0.0001722400000000, 0.0002138500000000, -0.0001500000000000 ] - [ 0.0003926900000000, -0.0010583900000000, 0.0000569300000000 ] - [ -0.0002701600000000, -0.0014821400000000, 0.0001186000000000 ] - [ -0.0001000500000000, -0.0000315600000000, 0.0001996200000000 ] - [ 0.0004301300000000, 0.0004133200000000, 0.0003635500000000 ] - [ -0.0002658000000000, -0.0000670000000000, -0.0008669400000000 ] - [ 0.0000803400000000, -0.0003989900000000, -0.0001491100000000 ] - [ 0.0000903800000000, 0.0002729900000000, 0.0002084100000000 ] - [ -0.0002172700000000, -0.0003386000000000, -0.0001463000000000 ] - [ -0.0004614500000000, 0.0015958400000000, -0.0000170900000000 ] - [ 0.0000349200000000, 0.0004743200000000, -0.0001342700000000 ] - [ -0.0006903800000000, -0.0075643400000000, 0.0054447800000000 ] - [ -0.0001560000000000, 0.0002326000000000, -0.0001553200000000 ] - [ -0.0005564800000000, 0.0003605600000000, -0.0000124300000000 ] - [ 0.0010370800000000, -0.0005671200000000, -0.0006419100000000 ] - [ 0.0003407600000000, 0.0006139200000000, 0.0001649100000000 ] - [ -0.0001680400000000, 0.0009990600000000, 0.0003835900000000 ] - [ -0.0003794800000000, 0.0002926000000000, 0.0000205700000000 ] - [ 0.0029688500000000, 0.0028975500000000, -0.0000267700000000 ] - [ -0.0001906500000000, 0.0004781600000000, -0.0000855500000000 ] - [ -0.0007362400000000, 0.0015441100000000, 0.0000489900000000 ] - [ 0.0003899000000000, 0.0015689800000000, -0.0003625700000000 ] - [ 0.0002746100000000, 0.0005847700000000, 0.0000339000000000 ] - [ 0.0035598100000000, -0.0064082200000000, -0.0027722800000000 ] - [ 0.0002218300000000, 0.0000959400000000, 0.0000501700000000 ] - [ 0.0007729900000000, -0.0009213400000000, 0.0007335000000000 ] - [ 0.0002140400000000, -0.0004584400000000, 0.0000533500000000 ] - [ -0.0004526700000000, 0.0005868800000000, -0.0000833800000000 ] - [ 0.0003287700000000, -0.0002601100000000, 0.0000519600000000 ]- atom: 21 displacement: [ -0.0000188321081260, 0.0000000000000000, 0.0099999822675695 ] forces: - [ 0.0000166500000000, 0.0001992500000000, -0.0006293600000000 ] - [ 0.0001390100000000, 0.0002888300000000, -0.0003735600000000 ] - [ -0.0000451100000000, 0.0003855500000000, -0.0002211400000000 ] - [ -0.0000779500000000, 0.0003784900000000, -0.0001917300000000 ] - [ 0.0001343500000000, 0.0001263300000000, -0.0000344800000000 ] - [ 0.0000903600000000, 0.0003156300000000, 0.0000954000000000 ] - [ 0.0003591000000000, 0.0005587100000000, 0.0000097400000000 ] - [ 0.0000552900000000, 0.0003080000000000, 0.0001189600000000 ] - [ 0.0000499300000000, -0.0002771800000000, 0.0002045900000000 ] - [ 0.0000924200000000, -0.0002913200000000, 0.0001754600000000 ] - [ -0.0000963500000000, -0.0002939500000000, 0.0007237200000000 ] - [ 0.0003200700000000, -0.0003752300000000, 0.0002699500000000 ] - [ -0.0001534700000000, -0.0003854100000000, 0.0002214500000000 ] - [ 0.0000094500000000, -0.0002453400000000, -0.0000542500000000 ] - [ -0.0000427300000000, -0.0002215900000000, 0.0001039000000000 ] - [ 0.0000257000000000, -0.0003620900000000, -0.0000327200000000 ] - [ 0.0000063900000000, 0.0003634700000000, 0.0000348100000000 ] - [ -0.0000843100000000, 0.0002984000000000, -0.0000921800000000 ] - [ 0.0010602000000000, -0.0006244500000000, 0.0041298600000000 ] - [ -0.0000888600000000, 0.0003229400000000, -0.0001160700000000 ] - [ 0.0068836900000000, 0.0064118500000000, -0.0262358200000000 ] - [ -0.0003180900000000, -0.0001942900000000, -0.0000260300000000 ] - [ -0.0001778700000000, -0.0003224100000000, -0.0001769700000000 ] - [ -0.0002850200000000, -0.0002534000000000, 0.0000176400000000 ] - [ 0.0002740600000000, -0.0002530600000000, -0.0001022100000000 ] - [ 0.0003973700000000, -0.0002918100000000, -0.0002741900000000 ] - [ 0.0002571700000000, -0.0002195500000000, -0.0001019400000000 ] - [ -0.0003790200000000, 0.0012914000000000, -0.0002699500000000 ] - [ 0.0002190200000000, 0.0002209400000000, 0.0000445000000000 ] - [ 0.0003160900000000, 0.0002098200000000, 0.0000389400000000 ] - [ 0.0000543200000000, 0.0002113300000000, 0.0001016400000000 ] - [ 0.0003566500000000, 0.0003695400000000, 0.0000634300000000 ] - [ -0.0002646400000000, 0.0003404800000000, 0.0003287200000000 ] - [ -0.0003543500000000, 0.0002556100000000, 0.0001069200000000 ] - [ -0.0002517200000000, 0.0001246700000000, 0.0002443300000000 ] - [ -0.0003099400000000, 0.0002181100000000, 0.0000699500000000 ] - [ -0.0000419000000000, -0.0002717700000000, -0.0000664600000000 ] - [ -0.0003411100000000, -0.0007253800000000, -0.0005587000000000 ] - [ 0.0000129000000000, -0.0003350700000000, 0.0000917600000000 ] - [ 0.0000640800000000, -0.0002609000000000, 0.0000605100000000 ] - [ -0.0000885400000000, -0.0004504100000000, -0.0002200600000000 ] - [ -0.0001215500000000, -0.0003290500000000, -0.0001934700000000 ] - [ 0.0000677000000000, 0.0006302200000000, -0.0002820400000000 ] - [ -0.0001295900000000, -0.0002937100000000, -0.0001960100000000 ] - [ 0.0003182800000000, -0.0000436100000000, 0.0000728900000000 ] - [ -0.0012881700000000, -0.0009101900000000, 0.0025470900000000 ] - [ 0.0002193600000000, -0.0001227600000000, 0.0000015000000000 ] - [ 0.0002651700000000, -0.0000718400000000, 0.0000424700000000 ] - [ 0.0010032100000000, -0.0000620000000000, 0.0020767900000000 ] - [ -0.0001498400000000, -0.0001883500000000, 0.0003353100000000 ] - [ 0.0001638400000000, -0.0004336600000000, 0.0003367600000000 ] - [ -0.0000278700000000, -0.0002831500000000, 0.0002457200000000 ] - [ 0.0000247500000000, -0.0003897500000000, -0.0000520400000000 ] - [ 0.0000450200000000, -0.0005957600000000, 0.0002262400000000 ] - [ -0.0000651400000000, -0.0002559400000000, -0.0001582200000000 ] - [ 0.0002636200000000, -0.0003792600000000, 0.0002506500000000 ] - [ -0.0000699400000000, 0.0002199300000000, -0.0002652600000000 ] - [ 0.0000434500000000, 0.0001825900000000, -0.0003524300000000 ] - [ -0.0002230200000000, 0.0001381900000000, -0.0003393500000000 ] - [ 0.0010103600000000, -0.0006166300000000, -0.0008667300000000 ] - [ -0.0035486900000000, -0.0030418400000000, 0.0050071500000000 ] - [ 0.0000585900000000, 0.0003305900000000, 0.0000712700000000 ] - [ 0.0000331200000000, 0.0002793400000000, 0.0001288500000000 ] - [ -0.0000248900000000, 0.0002360700000000, 0.0001797800000000 ] - [ -0.0002455600000000, -0.0000474300000000, 0.0000373700000000 ] - [ -0.0002823000000000, 0.0000357800000000, -0.0000155400000000 ] - [ -0.0000064300000000, 0.0003624400000000, 0.0013426400000000 ] - [ -0.0003342900000000, 0.0000970300000000, 0.0000147900000000 ] - [ 0.0001007400000000, 0.0011894600000000, 0.0006773800000000 ] - [ -0.0002469700000000, -0.0000789600000000, -0.0000125700000000 ] - [ 0.0005952000000000, -0.0023593600000000, -0.0003586300000000 ] - [ -0.0002512100000000, -0.0000848800000000, -0.0000004400000000 ] - [ 0.0013020700000000, -0.0007177900000000, 0.0013387200000000 ] - [ -0.0003490700000000, 0.0000493900000000, -0.0001839100000000 ] - [ 0.0001049400000000, 0.0001333800000000, -0.0000230200000000 ] - [ 0.0000109100000000, 0.0001358700000000, 0.0000211600000000 ] - [ 0.0000072200000000, 0.0001901400000000, -0.0000303700000000 ] - [ 0.0002691200000000, 0.0001357000000000, -0.0002001500000000 ] - [ 0.0000919500000000, 0.0000284000000000, -0.0000154400000000 ] - [ 0.0003166600000000, -0.0000076600000000, -0.0001528600000000 ] - [ -0.0011023600000000, 0.0001377200000000, 0.0009560100000000 ] - [ 0.0000604800000000, -0.0000504800000000, 0.0000398900000000 ] - [ -0.0000877900000000, -0.0001932900000000, -0.0000056000000000 ] - [ 0.0000361500000000, -0.0001183700000000, -0.0000178600000000 ] - [ 0.0001734500000000, -0.0002674700000000, 0.0002113500000000 ] - [ -0.0003885500000000, -0.0004269500000000, 0.0002078700000000 ] - [ -0.0000575900000000, -0.0001374800000000, 0.0002319800000000 ] - [ -0.0001081200000000, -0.0000101000000000, 0.0000600900000000 ] - [ -0.0000709500000000, 0.0001451600000000, -0.0000109100000000 ] - [ -0.0000164100000000, 0.0000656900000000, -0.0000193100000000 ] - [ -0.0010173600000000, 0.0000436100000000, -0.0006576200000000 ] - [ 0.0000264700000000, 0.0000452300000000, -0.0000877300000000 ] - [ -0.0000593500000000, 0.0003869700000000, 0.0003137800000000 ] - [ 0.0004283400000000, 0.0002363900000000, 0.0006227600000000 ] - [ -0.0000069100000000, 0.0002758300000000, 0.0001712300000000 ] - [ 0.0002491200000000, 0.0002039500000000, 0.0004100700000000 ] - [ -0.0001506500000000, -0.0004097200000000, -0.0002937600000000 ] - [ -0.0015401700000000, -0.0008459700000000, -0.0023286300000000 ] - [ -0.0002060800000000, -0.0002494200000000, -0.0001505200000000 ] - [ -0.0004062300000000, -0.0000698600000000, -0.0003568800000000 ] - [ 0.0011743400000000, -0.0004671200000000, 0.0002483800000000 ] - [ -0.0006206100000000, -0.0005039300000000, 0.0005327300000000 ] - [ 0.0002397100000000, -0.0002818600000000, 0.0001594300000000 ] - [ -0.0000552900000000, -0.0002569100000000, 0.0002278100000000 ] - [ -0.0005054500000000, 0.0003143800000000, -0.0006938100000000 ] - [ 0.0002155600000000, -0.0002827600000000, -0.0001824400000000 ] - [ -0.0002014800000000, -0.0007056500000000, -0.0008653000000000 ] - [ 0.0001043600000000, -0.0003917000000000, -0.0001368200000000 ] - [ -0.0000774700000000, 0.0001211100000000, -0.0000160200000000 ] - [ -0.0000264100000000, 0.0003919300000000, -0.0001484800000000 ] - [ -0.0011523000000000, -0.0041833300000000, 0.0071774800000000 ] - [ 0.0000718700000000, 0.0003232300000000, -0.0001254300000000 ] - [ -0.0006144300000000, 0.0004738500000000, -0.0000064600000000 ] - [ 0.0013146900000000, 0.0013337900000000, -0.0002137400000000 ] - [ 0.0000853200000000, 0.0004598500000000, 0.0001211900000000 ] - [ -0.0000784700000000, 0.0001056800000000, -0.0004093600000000 ] - [ -0.0001382700000000, 0.0003356700000000, 0.0001353400000000 ] - [ -0.0004290600000000, 0.0006506900000000, 0.0016810000000000 ] - [ -0.0001703300000000, 0.0004342200000000, 0.0000756500000000 ] - [ -0.0007959500000000, 0.0002855400000000, 0.0012666300000000 ] - [ 0.0002018700000000, 0.0004914800000000, 0.0001941600000000 ] - [ 0.0003407000000000, 0.0004171900000000, 0.0001237400000000 ] - [ -0.0017263600000000, 0.0035450600000000, 0.0037688500000000 ] - [ 0.0003908500000000, 0.0002832300000000, 0.0002304100000000 ] - [ -0.0001378400000000, -0.0007789300000000, -0.0006095300000000 ] - [ 0.0004090200000000, -0.0004572600000000, -0.0001084800000000 ] - [ -0.0007314300000000, 0.0002818700000000, -0.0004391700000000 ] - [ 0.0004133300000000, -0.0003064000000000, -0.0000184400000000 ]- atom: 21 displacement: [ 0.0000188321081260, 0.0000000000000000, -0.0099999822675695 ] forces: - [ -0.0001569300000000, 0.0004395200000000, 0.0003300600000000 ] - [ -0.0002774200000000, 0.0003487600000000, 0.0000722800000000 ] - [ -0.0000937800000000, 0.0002513100000000, -0.0000798800000000 ] - [ -0.0000609100000000, 0.0002588000000000, -0.0001096000000000 ] - [ 0.0000049200000000, 0.0005119100000000, 0.0003350400000000 ] - [ 0.0000478900000000, 0.0003215300000000, 0.0002050000000000 ] - [ -0.0002230100000000, 0.0000765400000000, 0.0002923400000000 ] - [ 0.0000838200000000, 0.0003289800000000, 0.0001820100000000 ] - [ 0.0000895900000000, -0.0003617500000000, 0.0000971100000000 ] - [ 0.0000454100000000, -0.0003473600000000, 0.0001261400000000 ] - [ 0.0002526600000000, -0.0003278200000000, -0.0004119100000000 ] - [ -0.0001811500000000, -0.0002614800000000, 0.0000321100000000 ] - [ 0.0000180200000000, -0.0002531800000000, -0.0005262100000000 ] - [ -0.0001498200000000, -0.0003918500000000, -0.0002469000000000 ] - [ -0.0000970800000000, -0.0004164700000000, -0.0004063600000000 ] - [ -0.0001643100000000, -0.0002755000000000, -0.0002680500000000 ] - [ -0.0001006700000000, 0.0002538500000000, -0.0003125400000000 ] - [ -0.0000105300000000, 0.0003184900000000, -0.0001862500000000 ] - [ -0.0011619200000000, 0.0012475800000000, -0.0044373600000000 ] - [ -0.0000059300000000, 0.0002938500000000, -0.0001626100000000 ] - [ -0.0072265300000000, -0.0072379800000000, 0.0264187100000000 ] - [ -0.0002060700000000, -0.0002754900000000, 0.0000735400000000 ] - [ -0.0003466600000000, -0.0001444800000000, 0.0002251600000000 ] - [ -0.0002387800000000, -0.0002158800000000, 0.0000297700000000 ] - [ 0.0002485300000000, -0.0002161300000000, 0.0000543900000000 ] - [ 0.0001356500000000, -0.0001727300000000, 0.0002156300000000 ] - [ 0.0002669700000000, -0.0002500900000000, 0.0000548600000000 ] - [ 0.0008993100000000, -0.0017558600000000, 0.0002228400000000 ] - [ 0.0003045300000000, 0.0002485000000000, -0.0000916700000000 ] - [ 0.0002074200000000, 0.0002597700000000, -0.0000854800000000 ] - [ 0.0004700700000000, 0.0002581500000000, -0.0001489800000000 ] - [ 0.0001653900000000, 0.0000997000000000, -0.0001087700000000 ] - [ -0.0002587400000000, 0.0001267100000000, -0.0002821500000000 ] - [ -0.0001699000000000, 0.0002135400000000, -0.0000592500000000 ] - [ -0.0002719200000000, 0.0003464100000000, -0.0001972300000000 ] - [ -0.0002140900000000, 0.0002515400000000, -0.0000223300000000 ] - [ 0.0001331400000000, -0.0003464500000000, 0.0003460300000000 ] - [ 0.0004397400000000, 0.0001026400000000, 0.0008346000000000 ] - [ 0.0000812300000000, -0.0002814100000000, 0.0001874500000000 ] - [ 0.0000309900000000, -0.0003539400000000, 0.0002184700000000 ] - [ -0.0000058000000000, -0.0001621900000000, -0.0000614800000000 ] - [ 0.0000269200000000, -0.0002876700000000, -0.0000852800000000 ] - [ -0.0001623200000000, -0.0012503600000000, 0.0000017000000000 ] - [ 0.0000348800000000, -0.0003235000000000, -0.0000826300000000 ] - [ 0.0001153200000000, -0.0001207500000000, -0.0000748900000000 ] - [ 0.0017189300000000, 0.0007439200000000, -0.0025467500000000 ] - [ 0.0002146900000000, -0.0000412000000000, -0.0000029800000000 ] - [ 0.0001695800000000, -0.0000915900000000, -0.0000450000000000 ] - [ -0.0009801800000000, -0.0004294500000000, -0.0016860900000000 ] - [ 0.0001902300000000, -0.0003036300000000, 0.0000906300000000 ] - [ -0.0001242400000000, -0.0000547300000000, 0.0000898400000000 ] - [ 0.0000679000000000, -0.0002081600000000, 0.0001802900000000 ] - [ -0.0000654300000000, -0.0001022700000000, -0.0003746100000000 ] - [ -0.0000844900000000, 0.0001022300000000, -0.0006510300000000 ] - [ 0.0000245100000000, -0.0002356500000000, -0.0002684500000000 ] - [ -0.0003057500000000, -0.0001099900000000, -0.0006793000000000 ] - [ 0.0000300300000000, 0.0002719000000000, -0.0001602400000000 ] - [ -0.0000827600000000, 0.0003212900000000, -0.0000689400000000 ] - [ 0.0001837600000000, 0.0003534600000000, -0.0000861200000000 ] - [ -0.0010495000000000, 0.0011028600000000, 0.0004446400000000 ] - [ 0.0035176100000000, 0.0034716800000000, -0.0044958100000000 ] - [ -0.0000181700000000, 0.0001611100000000, 0.0003550300000000 ] - [ 0.0000073500000000, 0.0002142100000000, 0.0002972300000000 ] - [ 0.0000654700000000, 0.0002558300000000, 0.0002468300000000 ] - [ -0.0001883400000000, 0.0002128400000000, -0.0000373100000000 ] - [ -0.0001523700000000, 0.0001286100000000, 0.0000167100000000 ] - [ -0.0004336000000000, -0.0001944600000000, -0.0013339400000000 ] - [ -0.0001006200000000, 0.0000673200000000, -0.0000138300000000 ] - [ -0.0005330500000000, -0.0013688000000000, -0.0006784300000000 ] - [ -0.0001873200000000, -0.0000853300000000, 0.0000149100000000 ] - [ -0.0010362400000000, 0.0022179800000000, 0.0003635100000000 ] - [ -0.0001828100000000, -0.0000793400000000, 0.0000024200000000 ] - [ -0.0012168600000000, 0.0009161900000000, -0.0013718400000000 ] - [ 0.0004122600000000, 0.0001605200000000, 0.0001330200000000 ] - [ -0.0000392100000000, 0.0000766400000000, -0.0000265500000000 ] - [ 0.0000533500000000, 0.0000737700000000, -0.0000703800000000 ] - [ 0.0004259900000000, -0.0000263900000000, 0.0000295400000000 ] - [ 0.0001688800000000, 0.0000268000000000, 0.0002060600000000 ] - [ 0.0003423200000000, 0.0001361300000000, 0.0000134600000000 ] - [ 0.0001162300000000, 0.0001721600000000, 0.0001520500000000 ] - [ 0.0011847200000000, -0.0003483900000000, -0.0010263400000000 ] - [ 0.0000052400000000, -0.0001594800000000, -0.0000885800000000 ] - [ 0.0001528500000000, -0.0000144900000000, -0.0000429000000000 ] - [ 0.0000301300000000, -0.0000908100000000, -0.0000304400000000 ] - [ -0.0002393500000000, 0.0000575200000000, -0.0001621600000000 ] - [ 0.0003213600000000, 0.0002152900000000, -0.0001582700000000 ] - [ -0.0000069600000000, -0.0000709800000000, -0.0001840200000000 ] - [ 0.0000419400000000, -0.0001992600000000, -0.0000110500000000 ] - [ 0.0000045600000000, 0.0000664700000000, 0.0000609100000000 ] - [ -0.0000485200000000, 0.0001444100000000, 0.0000687000000000 ] - [ 0.0009604500000000, 0.0001632300000000, 0.0007140100000000 ] - [ -0.0000918000000000, 0.0001638700000000, 0.0001368800000000 ] - [ 0.0001542900000000, 0.0002291700000000, -0.0000357400000000 ] - [ -0.0003348900000000, 0.0003772800000000, -0.0003442900000000 ] - [ 0.0001015600000000, 0.0003411900000000, 0.0001076900000000 ] - [ -0.0001560300000000, 0.0004146300000000, -0.0001314500000000 ] - [ -0.0004013900000000, -0.0003153400000000, 0.0001838600000000 ] - [ 0.0009960800000000, 0.0001236300000000, 0.0022227100000000 ] - [ -0.0003454600000000, -0.0004755800000000, 0.0000394000000000 ] - [ -0.0001462300000000, -0.0006564400000000, 0.0002465600000000 ] - [ -0.0010451300000000, -0.0002596100000000, 0.0000356900000000 ] - [ 0.0007534900000000, -0.0002222500000000, -0.0002512100000000 ] - [ -0.0001060300000000, -0.0004480600000000, 0.0001267200000000 ] - [ 0.0001862200000000, -0.0004750300000000, 0.0000563900000000 ] - [ 0.0003680300000000, -0.0010433800000000, 0.0004135000000000 ] - [ -0.0003482800000000, -0.0004456900000000, -0.0001039200000000 ] - [ 0.0000672500000000, -0.0000253500000000, 0.0005836400000000 ] - [ -0.0002366400000000, -0.0003364500000000, -0.0001495200000000 ] - [ -0.0000536500000000, 0.0006032400000000, -0.0002723900000000 ] - [ -0.0001078500000000, 0.0003361100000000, -0.0001379000000000 ] - [ 0.0010649800000000, 0.0052094700000000, -0.0077634600000000 ] - [ -0.0002059400000000, 0.0004057400000000, -0.0001613200000000 ] - [ 0.0007493500000000, 0.0002545300000000, 0.0002956900000000 ] - [ -0.0011731600000000, -0.0005994700000000, 0.0005049900000000 ] - [ 0.0000464600000000, 0.0002675800000000, 0.0001657300000000 ] - [ 0.0002129000000000, 0.0006194500000000, 0.0006957700000000 ] - [ -0.0004120700000000, 0.0003879900000000, -0.0002470000000000 ] - [ -0.0001511400000000, 0.0000431400000000, -0.0017921500000000 ] - [ -0.0003813900000000, 0.0002895600000000, -0.0001868300000000 ] - [ 0.0002469600000000, 0.0004390900000000, -0.0013809400000000 ] - [ 0.0003483600000000, 0.0002268100000000, -0.0000803900000000 ] - [ 0.0002113200000000, 0.0003067900000000, -0.0000121200000000 ] - [ 0.0021177300000000, -0.0026883700000000, -0.0035469100000000 ] - [ 0.0001615100000000, 0.0004426700000000, -0.0001188100000000 ] - [ 0.0006872500000000, 0.0000588200000000, 0.0007146600000000 ] - [ 0.0001426900000000, -0.0002666500000000, 0.0002185800000000 ] - [ 0.0012902000000000, -0.0010125600000000, 0.0005521700000000 ] - [ 0.0001377200000000, -0.0004182400000000, 0.0001298100000000 ]- atom: 45 displacement: [ 0.0099999749786687, 0.0000000000000000, 0.0000223702033843 ] forces: - [ 0.0007426500000000, 0.0004182900000000, -0.0002898700000000 ] - [ -0.0004768100000000, 0.0004668800000000, -0.0001672400000000 ] - [ 0.0000208400000000, 0.0002400200000000, -0.0000776800000000 ] - [ -0.0001607100000000, 0.0002774700000000, -0.0001646600000000 ] - [ 0.0001146800000000, 0.0002699600000000, 0.0003093300000000 ] - [ -0.0000662400000000, 0.0004137400000000, 0.0001452800000000 ] - [ 0.0002280200000000, 0.0003574500000000, 0.0003697800000000 ] - [ -0.0002522400000000, 0.0001060900000000, 0.0001048800000000 ] - [ 0.0001381000000000, -0.0004121700000000, 0.0000896600000000 ] - [ -0.0000340300000000, -0.0003177100000000, 0.0001476500000000 ] - [ 0.0014635900000000, -0.0004226900000000, 0.0008819700000000 ] - [ -0.0003603700000000, -0.0003243600000000, 0.0001611900000000 ] - [ 0.0000350500000000, -0.0004280600000000, -0.0004886900000000 ] - [ -0.0003630900000000, -0.0000998300000000, -0.0001460900000000 ] - [ 0.0000348800000000, -0.0002710300000000, -0.0002267600000000 ] - [ -0.0002712000000000, -0.0004504400000000, -0.0001234300000000 ] - [ 0.0000272400000000, 0.0003614200000000, -0.0001995900000000 ] - [ -0.0001797500000000, 0.0003360700000000, -0.0002476900000000 ] - [ 0.0001878200000000, 0.0002114500000000, -0.0002424900000000 ] - [ 0.0017257000000000, 0.0019808400000000, 0.0009817000000000 ] - [ -0.0000426700000000, -0.0002422300000000, 0.0001256300000000 ] - [ 0.0014253600000000, -0.0016572000000000, -0.0014738500000000 ] - [ -0.0002419900000000, -0.0002083700000000, 0.0000258700000000 ] - [ -0.0003224700000000, -0.0001639700000000, 0.0000715900000000 ] - [ -0.0002327600000000, 0.0001174700000000, 0.0007956900000000 ] - [ 0.0004070200000000, -0.0002336700000000, -0.0000580500000000 ] - [ -0.0004364800000000, -0.0005364100000000, 0.0002960500000000 ] - [ 0.0004515100000000, -0.0002339400000000, -0.0000535200000000 ] - [ 0.0001388300000000, 0.0002685900000000, -0.0000529200000000 ] - [ 0.0003850600000000, 0.0002627200000000, -0.0000886000000000 ] - [ -0.0010683100000000, 0.0004429500000000, 0.0001916200000000 ] - [ 0.0005316500000000, 0.0001897500000000, -0.0001398800000000 ] - [ 0.0000563600000000, 0.0003404900000000, -0.0001846500000000 ] - [ -0.0002283500000000, -0.0003249400000000, 0.0000735300000000 ] - [ -0.0001170200000000, 0.0001489600000000, -0.0001007300000000 ] - [ -0.0002933600000000, 0.0005292200000000, 0.0001238500000000 ] - [ -0.0010157900000000, -0.0002555900000000, 0.0011098700000000 ] - [ 0.0003317300000000, -0.0003010700000000, 0.0002449100000000 ] - [ -0.0001176600000000, -0.0002220400000000, 0.0001603200000000 ] - [ 0.0001939200000000, -0.0002920100000000, 0.0001759600000000 ] - [ 0.0001834500000000, -0.0001438700000000, 0.0000215500000000 ] - [ -0.0000508900000000, -0.0005584600000000, -0.0002890400000000 ] - [ 0.0002083800000000, -0.0004654400000000, 0.0000431500000000 ] - [ 0.0003987700000000, 0.0006961900000000, -0.0002732300000000 ] - [ -0.0234285400000000, 0.0007489500000000, -0.0018767000000000 ] - [ 0.0004863500000000, -0.0000679400000000, -0.0000027700000000 ] - [ 0.0000639300000000, -0.0000761300000000, -0.0000018500000000 ] - [ 0.0003520100000000, -0.0000250100000000, 0.0000047200000000 ] - [ 0.0001698100000000, -0.0002855100000000, 0.0001091000000000 ] - [ -0.0002368900000000, -0.0012545600000000, 0.0020548100000000 ] - [ 0.0000915100000000, -0.0002604200000000, 0.0001605600000000 ] - [ -0.0000615300000000, -0.0000385700000000, 0.0002288800000000 ] - [ -0.0007999100000000, 0.0003581900000000, -0.0007808600000000 ] - [ 0.0003930900000000, -0.0002278900000000, -0.0003202300000000 ] - [ 0.0003362400000000, 0.0015552900000000, 0.0003692700000000 ] - [ 0.0002017200000000, -0.0003296600000000, -0.0002591600000000 ] - [ -0.0001447500000000, 0.0001447200000000, -0.0001913800000000 ] - [ 0.0000621400000000, 0.0003112400000000, -0.0001381600000000 ] - [ -0.0004601600000000, 0.0007849400000000, -0.0015611200000000 ] - [ 0.0001441400000000, 0.0002773700000000, -0.0000908400000000 ] - [ 0.0003495200000000, 0.0002199500000000, 0.0002662000000000 ] - [ 0.0021496500000000, -0.0033778500000000, -0.0014413400000000 ] - [ 0.0002567800000000, 0.0001572900000000, 0.0002810100000000 ] - [ -0.0002906900000000, 0.0003866800000000, 0.0002522200000000 ] - [ -0.0000656500000000, 0.0003189100000000, 0.0000304400000000 ] - [ -0.0003125700000000, 0.0000046500000000, 0.0000354000000000 ] - [ 0.0004567400000000, -0.0000203100000000, 0.0000157900000000 ] - [ 0.0011821100000000, 0.0006689700000000, 0.0000326400000000 ] - [ -0.0001843100000000, -0.0000544800000000, 0.0000125200000000 ] - [ -0.0003530200000000, -0.0003126800000000, -0.0002040800000000 ] - [ -0.0001845200000000, -0.0001270800000000, -0.0000213600000000 ] - [ -0.0003533700000000, 0.0001763600000000, 0.0002299400000000 ] - [ 0.0019517100000000, 0.0030150200000000, 0.0004419900000000 ] - [ 0.0003001200000000, -0.0000731400000000, 0.0001060300000000 ] - [ -0.0001909900000000, -0.0000072300000000, 0.0000588800000000 ] - [ 0.0003108700000000, 0.0002597400000000, -0.0000342800000000 ] - [ -0.0001278700000000, 0.0000746500000000, -0.0000778100000000 ] - [ 0.0004258700000000, 0.0000075300000000, 0.0000004700000000 ] - [ -0.0000371000000000, 0.0002373100000000, 0.0000155500000000 ] - [ 0.0003888900000000, 0.0000837600000000, 0.0000219900000000 ] - [ -0.0002238100000000, -0.0001315500000000, -0.0003284700000000 ] - [ 0.0004416600000000, -0.0002154500000000, -0.0000698800000000 ] - [ -0.0000967200000000, -0.0000778100000000, -0.0000512900000000 ] - [ 0.0001688300000000, -0.0000460500000000, -0.0000029000000000 ] - [ 0.0003739200000000, 0.0002850900000000, -0.0002470600000000 ] - [ 0.0002875200000000, -0.0001115300000000, 0.0000527600000000 ] - [ 0.0008029000000000, -0.0022870600000000, -0.0003915900000000 ] - [ 0.0003014300000000, 0.0001227400000000, -0.0000536700000000 ] - [ -0.0001423800000000, 0.0001934400000000, 0.0000960500000000 ] - [ 0.0000894500000000, 0.0000499100000000, 0.0000011500000000 ] - [ -0.0002909200000000, 0.0001351300000000, 0.0003113100000000 ] - [ 0.0003719900000000, 0.0000836700000000, 0.0000182300000000 ] - [ -0.0014858100000000, 0.0010209500000000, -0.0007633600000000 ] - [ 0.0002420300000000, 0.0002974700000000, 0.0001388100000000 ] - [ -0.0002543400000000, 0.0004398700000000, -0.0000272500000000 ] - [ 0.0001995000000000, 0.0003324900000000, 0.0001656600000000 ] - [ 0.0065741800000000, -0.0004360600000000, 0.0040388600000000 ] - [ -0.0008551300000000, -0.0003491800000000, 0.0002140000000000 ] - [ -0.0000690200000000, -0.0007372900000000, 0.0000884800000000 ] - [ -0.0005007100000000, -0.0004347700000000, 0.0000257700000000 ] - [ 0.0013011300000000, 0.0000318700000000, -0.0001771100000000 ] - [ -0.0006056900000000, -0.0002799800000000, 0.0001244600000000 ] - [ 0.0003365800000000, -0.0005515700000000, 0.0001679700000000 ] - [ -0.0002019100000000, -0.0003940200000000, 0.0001456600000000 ] - [ -0.0012880700000000, -0.0011984100000000, 0.0003570700000000 ] - [ -0.0003037600000000, 0.0002838600000000, -0.0005060400000000 ] - [ -0.0007693800000000, 0.0001173700000000, -0.0003821900000000 ] - [ -0.0002527900000000, -0.0012478700000000, -0.0001939600000000 ] - [ -0.0000004700000000, 0.0002688500000000, -0.0001411900000000 ] - [ -0.0001355600000000, 0.0004206600000000, -0.0000870100000000 ] - [ -0.0000807400000000, 0.0004592000000000, -0.0001673800000000 ] - [ -0.0006467700000000, 0.0000475000000000, -0.0001626500000000 ] - [ 0.0027110300000000, -0.0029672400000000, 0.0000274200000000 ] - [ -0.0005729500000000, 0.0004023000000000, 0.0001210000000000 ] - [ 0.0011910400000000, 0.0006784800000000, 0.0001442200000000 ] - [ -0.0004763100000000, 0.0002321200000000, 0.0001690900000000 ] - [ 0.0008425300000000, 0.0009217800000000, 0.0003067600000000 ] - [ -0.0006160400000000, 0.0003244600000000, -0.0002165500000000 ] - [ 0.0004819100000000, -0.0001915000000000, -0.0004192900000000 ] - [ -0.0005779900000000, 0.0004092800000000, -0.0001621900000000 ] - [ 0.0000178400000000, 0.0002785800000000, -0.0000336200000000 ] - [ 0.0006087500000000, 0.0002267400000000, -0.0000078400000000 ] - [ -0.0003135100000000, 0.0003896100000000, -0.0002317600000000 ] - [ 0.0053227000000000, 0.0017057200000000, -0.0021045800000000 ] - [ -0.0000453300000000, -0.0003769900000000, 0.0002733700000000 ] - [ 0.0012877100000000, 0.0001226700000000, 0.0006540000000000 ] - [ 0.0000033000000000, -0.0002816800000000, 0.0001661900000000 ] - [ 0.0009084600000000, -0.0010893900000000, -0.0001683400000000 ]- atom: 45 displacement: [ -0.0099999749786687, 0.0000000000000000, -0.0000223702033843 ] forces: - [ -0.0009447100000000, 0.0002175300000000, 0.0000469500000000 ] - [ 0.0003381900000000, 0.0001714800000000, -0.0001349900000000 ] - [ -0.0001605400000000, 0.0003955300000000, -0.0002237200000000 ] - [ 0.0000225900000000, 0.0003596000000000, -0.0001370900000000 ] - [ 0.0000213600000000, 0.0003673500000000, -0.0000063800000000 ] - [ 0.0002059700000000, 0.0002236900000000, 0.0001565300000000 ] - [ -0.0000898200000000, 0.0002788000000000, -0.0000689000000000 ] - [ 0.0003913300000000, 0.0005304300000000, 0.0001963800000000 ] - [ -0.0000009100000000, -0.0002263500000000, 0.0002114300000000 ] - [ 0.0001735000000000, -0.0003200800000000, 0.0001538300000000 ] - [ -0.0013951300000000, -0.0001921800000000, -0.0006520200000000 ] - [ 0.0004990100000000, -0.0003132200000000, 0.0001409400000000 ] - [ -0.0001767000000000, -0.0002087500000000, 0.0001882600000000 ] - [ 0.0002245900000000, -0.0005366100000000, -0.0001556900000000 ] - [ -0.0001750900000000, -0.0003668100000000, -0.0000752000000000 ] - [ 0.0001328100000000, -0.0001872100000000, -0.0001782800000000 ] - [ -0.0001201600000000, 0.0002552400000000, -0.0000797300000000 ] - [ 0.0000840600000000, 0.0002817200000000, -0.0000322000000000 ] - [ -0.0002833600000000, 0.0004062900000000, -0.0000355300000000 ] - [ -0.0018140900000000, -0.0013597600000000, -0.0012591500000000 ] - [ -0.0004817500000000, -0.0002282400000000, -0.0000786100000000 ] - [ -0.0019412900000000, 0.0011812200000000, 0.0015155200000000 ] - [ -0.0002812900000000, -0.0002612400000000, 0.0000212300000000 ] - [ -0.0002017200000000, -0.0003055000000000, -0.0000239800000000 ] - [ 0.0007536200000000, -0.0005811800000000, -0.0008320700000000 ] - [ 0.0001159900000000, -0.0002365900000000, 0.0000100900000000 ] - [ 0.0009601100000000, 0.0000562600000000, -0.0003381000000000 ] - [ 0.0000715900000000, -0.0002355100000000, 0.0000057200000000 ] - [ 0.0003845800000000, 0.0002019400000000, 0.0000047000000000 ] - [ 0.0001381600000000, 0.0002065800000000, 0.0000409900000000 ] - [ 0.0015841900000000, 0.0000289600000000, -0.0002365600000000 ] - [ -0.0000088700000000, 0.0002802200000000, 0.0000926800000000 ] - [ -0.0005806900000000, 0.0001275300000000, 0.0002328700000000 ] - [ -0.0002978200000000, 0.0007955400000000, -0.0000261700000000 ] - [ -0.0004067300000000, 0.0003218000000000, 0.0001490000000000 ] - [ -0.0002309700000000, -0.0000586100000000, -0.0000761000000000 ] - [ 0.0011112700000000, -0.0003592600000000, -0.0008128800000000 ] - [ -0.0002380200000000, -0.0003165100000000, 0.0000334000000000 ] - [ 0.0002118100000000, -0.0003948900000000, 0.0001184300000000 ] - [ -0.0001001000000000, -0.0003246600000000, 0.0001026900000000 ] - [ -0.0002785000000000, -0.0004747200000000, -0.0003006300000000 ] - [ -0.0000438500000000, -0.0000591500000000, 0.0000100000000000 ] - [ -0.0003042700000000, -0.0001501500000000, -0.0003225100000000 ] - [ -0.0004922400000000, -0.0013112100000000, -0.0000052700000000 ] - [ 0.0236668700000000, -0.0009723400000000, 0.0018944000000000 ] - [ -0.0000535200000000, -0.0000967500000000, 0.0000012900000000 ] - [ 0.0003696300000000, -0.0000871600000000, 0.0000004600000000 ] - [ 0.0000816100000000, -0.0001392700000000, -0.0000061100000000 ] - [ -0.0001299100000000, -0.0002066500000000, 0.0003166700000000 ] - [ 0.0002769200000000, 0.0007562200000000, -0.0016203200000000 ] - [ -0.0000510600000000, -0.0002303100000000, 0.0002653000000000 ] - [ 0.0001017300000000, -0.0004525400000000, 0.0001959300000000 ] - [ 0.0007519700000000, -0.0008435600000000, 0.0003493300000000 ] - [ -0.0004358800000000, -0.0002640600000000, -0.0001057400000000 ] - [ -0.0003764000000000, -0.0020342900000000, -0.0007892500000000 ] - [ -0.0002430800000000, -0.0001612300000000, -0.0001674100000000 ] - [ 0.0001033600000000, 0.0003475700000000, -0.0002328100000000 ] - [ -0.0001025200000000, 0.0001795100000000, -0.0002878700000000 ] - [ 0.0004177100000000, -0.0002890100000000, 0.0011266500000000 ] - [ -0.0001848900000000, 0.0002142700000000, -0.0003352800000000 ] - [ -0.0003091600000000, 0.0002701600000000, 0.0001607300000000 ] - [ -0.0020800100000000, 0.0038238700000000, 0.0018392000000000 ] - [ -0.0002163800000000, 0.0003348300000000, 0.0001450700000000 ] - [ 0.0003315700000000, 0.0001056800000000, 0.0001738200000000 ] - [ -0.0003667500000000, -0.0001559200000000, -0.0000287000000000 ] - [ -0.0001224100000000, 0.0001601400000000, -0.0000339500000000 ] - [ -0.0008940600000000, 0.0001850100000000, -0.0000148100000000 ] - [ -0.0015778600000000, -0.0004962500000000, -0.0000320100000000 ] - [ -0.0002488100000000, -0.0001102500000000, -0.0000111100000000 ] - [ -0.0000826700000000, 0.0001482600000000, 0.0002050800000000 ] - [ -0.0002492000000000, -0.0000368500000000, 0.0000231400000000 ] - [ -0.0000810900000000, -0.0003398300000000, -0.0002280600000000 ] - [ -0.0019189000000000, -0.0028486400000000, -0.0005044400000000 ] - [ -0.0002374800000000, 0.0002818900000000, -0.0001553300000000 ] - [ 0.0002578500000000, 0.0002180700000000, -0.0001093200000000 ] - [ -0.0002471200000000, -0.0000498200000000, -0.0000151100000000 ] - [ 0.0005606000000000, 0.0000895000000000, 0.0000749800000000 ] - [ 0.0000074400000000, 0.0001563200000000, -0.0000025200000000 ] - [ 0.0004706600000000, -0.0000724900000000, -0.0000175600000000 ] - [ 0.0000439500000000, 0.0000804900000000, -0.0000241400000000 ] - [ 0.0002906800000000, -0.0000800400000000, 0.0002803700000000 ] - [ -0.0003767800000000, 0.0000050000000000, 0.0000198900000000 ] - [ 0.0001625500000000, -0.0001320500000000, 0.0000016100000000 ] - [ -0.0001047100000000, -0.0001638100000000, -0.0000465700000000 ] - [ -0.0004220400000000, -0.0004846300000000, 0.0002908700000000 ] - [ -0.0003549800000000, -0.0000986900000000, -0.0000031500000000 ] - [ -0.0008716300000000, 0.0020981900000000, 0.0004466100000000 ] - [ -0.0003669400000000, -0.0003315600000000, 0.0001030200000000 ] - [ 0.0000783300000000, 0.0000166200000000, -0.0000464300000000 ] - [ -0.0001556900000000, 0.0001602000000000, 0.0000479200000000 ] - [ 0.0002270400000000, 0.0000748700000000, -0.0002634400000000 ] - [ -0.0004373500000000, 0.0001265700000000, 0.0000311300000000 ] - [ 0.0015826100000000, -0.0003847100000000, 0.0010205900000000 ] - [ -0.0001482100000000, 0.0003186900000000, 0.0001397500000000 ] - [ 0.0003491000000000, 0.0001780500000000, 0.0003058100000000 ] - [ -0.0001057400000000, 0.0002848500000000, 0.0001131700000000 ] - [ -0.0069660800000000, -0.0002615900000000, -0.0039137500000000 ] - [ 0.0003062900000000, -0.0003753400000000, -0.0003274800000000 ] - [ -0.0004819800000000, 0.0000081800000000, -0.0001982400000000 ] - [ -0.0000514300000000, -0.0002908600000000, -0.0001377000000000 ] - [ -0.0011678100000000, -0.0007551200000000, 0.0004599700000000 ] - [ 0.0007395000000000, -0.0004490600000000, 0.0001621200000000 ] - [ -0.0002041900000000, -0.0001785200000000, 0.0001187600000000 ] - [ 0.0003365400000000, -0.0003350700000000, 0.0001405300000000 ] - [ 0.0011538400000000, 0.0004785400000000, -0.0006513500000000 ] - [ 0.0001759500000000, -0.0010138300000000, 0.0002164000000000 ] - [ 0.0006366400000000, -0.0008490200000000, 0.0000957100000000 ] - [ 0.0001232400000000, 0.0005173500000000, -0.0000935900000000 ] - [ -0.0001347700000000, 0.0004595500000000, -0.0001441100000000 ] - [ 0.0000034800000000, 0.0003068400000000, -0.0001986000000000 ] - [ -0.0000527400000000, 0.0002694400000000, -0.0001191300000000 ] - [ 0.0005120600000000, 0.0006796100000000, -0.0001235200000000 ] - [ -0.0026042000000000, 0.0036835900000000, 0.0002554900000000 ] - [ 0.0007087200000000, 0.0003271100000000, 0.0001656800000000 ] - [ -0.0010630100000000, 0.0000501400000000, 0.0001454800000000 ] - [ 0.0006108600000000, 0.0004951900000000, 0.0001179600000000 ] - [ -0.0013875000000000, -0.0001969400000000, -0.0004199500000000 ] - [ 0.0000648000000000, 0.0004014700000000, 0.0001057200000000 ] - [ -0.0010303000000000, 0.0009132800000000, 0.0003050100000000 ] - [ 0.0000274700000000, 0.0003136500000000, 0.0000512500000000 ] - [ 0.0005329700000000, 0.0004463600000000, 0.0001449500000000 ] - [ -0.0000551200000000, 0.0004955600000000, 0.0001188700000000 ] - [ 0.0008676600000000, 0.0003357300000000, 0.0003450500000000 ] - [ -0.0046164500000000, -0.0009348100000000, 0.0020224600000000 ] - [ 0.0005966300000000, -0.0003464000000000, -0.0001633300000000 ] - [ -0.0007297700000000, -0.0008457000000000, -0.0005375800000000 ] - [ 0.0005497500000000, -0.0004445200000000, -0.0000551200000000 ] - [ -0.0003561300000000, 0.0003637400000000, 0.0002808600000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002190100000000, 0.0006777000000000, -0.0004067200000000 ] - [ -0.0001721100000000, 0.0004392400000000, -0.0001802500000000 ] - [ -0.0000542100000000, -0.0000732900000000, -0.0000698000000000 ] - [ -0.0000704900000000, 0.0001953000000000, -0.0001502200000000 ] - [ -0.0000829100000000, 0.0003503700000000, 0.0004126600000000 ] - [ 0.0000947100000000, 0.0003850900000000, 0.0001698100000000 ] - [ 0.0001467700000000, 0.0002478700000000, 0.0000163600000000 ] - [ -0.0000327300000000, 0.0002663100000000, 0.0001358700000000 ] - [ -0.0000302600000000, -0.0006255100000000, 0.0000724500000000 ] - [ 0.0001072200000000, -0.0004111500000000, 0.0001417800000000 ] - [ -0.0001706200000000, 0.0000415300000000, -0.0002021200000000 ] - [ -0.0001005600000000, -0.0002500300000000, 0.0001543500000000 ] - [ -0.0001579200000000, -0.0002134200000000, -0.0003270700000000 ] - [ -0.0001100300000000, -0.0001704200000000, -0.0001846700000000 ] - [ 0.0000912500000000, -0.0004298000000000, -0.0000525900000000 ] - [ -0.0001578800000000, -0.0004002500000000, -0.0001313600000000 ] - [ 0.0001548700000000, 0.0003911700000000, -0.0002801700000000 ] - [ -0.0002368500000000, 0.0004977400000000, -0.0003261900000000 ] - [ -0.0001175400000000, 0.0002514800000000, -0.0000993200000000 ] - [ 0.0000714500000000, 0.0003786700000000, -0.0000074400000000 ] - [ -0.0002616000000000, -0.0003696700000000, 0.0000625500000000 ] - [ 0.0006691200000000, -0.0012334000000000, -0.0007982600000000 ] - [ -0.0002595900000000, -0.0001164700000000, -0.0000166700000000 ] - [ -0.0002683900000000, 0.0000712500000000, 0.0000335700000000 ] - [ -0.0004127300000000, 0.0009377300000000, 0.0022452000000000 ] - [ 0.0002731300000000, -0.0002306700000000, -0.0000212000000000 ] - [ 0.0006322600000000, 0.0016276700000000, -0.0013153200000000 ] - [ 0.0003085900000000, -0.0002367400000000, -0.0000272100000000 ] - [ 0.0002186400000000, 0.0004535800000000, -0.0001535700000000 ] - [ 0.0002886000000000, 0.0002863200000000, -0.0000701100000000 ] - [ 0.0002975200000000, 0.0000226600000000, 0.0002526100000000 ] - [ 0.0003035900000000, 0.0001907200000000, -0.0000089900000000 ] - [ -0.0001138100000000, 0.0000981500000000, -0.0000834400000000 ] - [ -0.0002523000000000, -0.0002455800000000, -0.0000302100000000 ] - [ -0.0003739000000000, 0.0003779700000000, 0.0000777600000000 ] - [ -0.0001184900000000, 0.0006320000000000, 0.0001143700000000 ] - [ -0.0001446800000000, -0.0006961900000000, 0.0011457300000000 ] - [ 0.0000975400000000, -0.0003958500000000, 0.0001774700000000 ] - [ 0.0000432300000000, 0.0000494000000000, 0.0000945700000000 ] - [ 0.0000832900000000, -0.0002154700000000, 0.0001337600000000 ] - [ 0.0001203600000000, -0.0002193300000000, -0.0000091700000000 ] - [ -0.0001542100000000, -0.0000697900000000, -0.0000727600000000 ] - [ -0.0001822800000000, -0.0003305500000000, -0.0002270200000000 ] - [ 0.0000974900000000, -0.0000643000000000, -0.0002260500000000 ] - [ 0.0010918000000000, -0.0212673800000000, 0.0004858300000000 ] - [ 0.0002312600000000, -0.0001625700000000, -0.0000177800000000 ] - [ 0.0002227400000000, 0.0002847000000000, 0.0000062900000000 ] - [ 0.0002738300000000, 0.0000024300000000, 0.0000232500000000 ] - [ 0.0000402400000000, -0.0003686500000000, 0.0001580800000000 ] - [ -0.0000773700000000, -0.0007088700000000, 0.0005644100000000 ] - [ 0.0000479800000000, -0.0001283100000000, 0.0002374000000000 ] - [ 0.0000236500000000, 0.0001193900000000, 0.0002273900000000 ] - [ -0.0015211700000000, 0.0011539300000000, -0.0014021300000000 ] - [ 0.0001513500000000, -0.0001730500000000, -0.0003351900000000 ] - [ 0.0020110300000000, 0.0030043900000000, 0.0015880400000000 ] - [ -0.0000837100000000, -0.0003134700000000, -0.0001351600000000 ] - [ -0.0001741100000000, 0.0005061000000000, 0.0000146300000000 ] - [ 0.0000255300000000, 0.0002846700000000, -0.0001862500000000 ] - [ -0.0001191500000000, 0.0003174000000000, -0.0007461800000000 ] - [ -0.0000105700000000, 0.0002251600000000, -0.0002050800000000 ] - [ 0.0002263200000000, 0.0000087200000000, 0.0003600500000000 ] - [ -0.0028543000000000, 0.0023826200000000, 0.0020332700000000 ] - [ -0.0000533200000000, 0.0004722600000000, 0.0001063800000000 ] - [ 0.0000635700000000, 0.0006225400000000, 0.0001095800000000 ] - [ 0.0000188400000000, 0.0002837600000000, 0.0000917500000000 ] - [ -0.0002941000000000, 0.0003045800000000, 0.0000712200000000 ] - [ -0.0003189700000000, -0.0000385400000000, 0.0000043900000000 ] - [ 0.0003621700000000, 0.0001336800000000, 0.0000986000000000 ] - [ -0.0001721300000000, -0.0000871800000000, -0.0000109300000000 ] - [ -0.0004743500000000, -0.0000979500000000, -0.0000841600000000 ] - [ -0.0002448800000000, -0.0000876800000000, -0.0000059700000000 ] - [ 0.0000145100000000, -0.0000998700000000, 0.0000067700000000 ] - [ 0.0012768800000000, 0.0007196300000000, 0.0003818400000000 ] - [ -0.0001083800000000, -0.0000862600000000, 0.0000430200000000 ] - [ -0.0001485200000000, 0.0002904600000000, -0.0001098100000000 ] - [ 0.0002179000000000, 0.0003074500000000, -0.0000877100000000 ] - [ 0.0002249200000000, -0.0000610400000000, -0.0001272800000000 ] - [ 0.0002909900000000, 0.0000181700000000, -0.0000015800000000 ] - [ 0.0000623500000000, 0.0002788200000000, 0.0000107400000000 ] - [ 0.0002151400000000, 0.0001312100000000, -0.0000086800000000 ] - [ 0.0000169700000000, -0.0002837600000000, -0.0001225500000000 ] - [ 0.0001614900000000, -0.0002136100000000, -0.0000994900000000 ] - [ 0.0000095300000000, 0.0000240100000000, -0.0000022100000000 ] - [ 0.0000208700000000, 0.0000194700000000, 0.0000114700000000 ] - [ 0.0023947200000000, 0.0015101600000000, -0.0010238700000000 ] - [ -0.0001961900000000, -0.0000869100000000, -0.0000324700000000 ] - [ -0.0015969700000000, 0.0017082600000000, 0.0005728700000000 ] - [ 0.0001551400000000, -0.0000704700000000, 0.0000599600000000 ] - [ -0.0000022500000000, 0.0002441800000000, 0.0001373000000000 ] - [ -0.0000686300000000, 0.0001446400000000, 0.0000336400000000 ] - [ -0.0001051300000000, 0.0000066300000000, -0.0000892500000000 ] - [ 0.0000856500000000, 0.0000565100000000, 0.0000010900000000 ] - [ -0.0003597500000000, 0.0022426400000000, -0.0031550000000000 ] - [ 0.0000773700000000, 0.0002158900000000, 0.0001233900000000 ] - [ 0.0000689800000000, 0.0007011900000000, 0.0002491100000000 ] - [ 0.0000856800000000, 0.0003960000000000, 0.0001527300000000 ] - [ -0.0009591200000000, 0.0012368700000000, -0.0016259000000000 ] - [ -0.0002797000000000, -0.0001425500000000, -0.0000755500000000 ] - [ -0.0003112800000000, -0.0014467700000000, 0.0002392700000000 ] - [ -0.0004099200000000, -0.0006241900000000, -0.0000097100000000 ] - [ 0.0003270200000000, 0.0003773300000000, 0.0000696300000000 ] - [ -0.0001031900000000, -0.0002251800000000, 0.0001290100000000 ] - [ 0.0000970200000000, -0.0008886300000000, 0.0002302600000000 ] - [ 0.0000388200000000, -0.0005063800000000, 0.0001625300000000 ] - [ -0.0013722300000000, -0.0002739200000000, -0.0002891100000000 ] - [ 0.0008078200000000, -0.0003820000000000, 0.0000915600000000 ] - [ 0.0006789600000000, -0.0004809900000000, 0.0001109300000000 ] - [ -0.0008088300000000, -0.0007757300000000, 0.0000717400000000 ] - [ -0.0001459900000000, 0.0001655900000000, -0.0000771000000000 ] - [ 0.0000421000000000, 0.0000713900000000, -0.0000709800000000 ] - [ 0.0000243400000000, 0.0005617200000000, -0.0001365700000000 ] - [ -0.0002754500000000, 0.0004376200000000, 0.0000366000000000 ] - [ 0.0001244900000000, 0.0042957000000000, -0.0001342400000000 ] - [ 0.0000290600000000, 0.0004833600000000, 0.0001447500000000 ] - [ 0.0002286500000000, -0.0008999200000000, 0.0000936200000000 ] - [ -0.0000798200000000, 0.0002315500000000, 0.0001455400000000 ] - [ 0.0002753000000000, 0.0008801600000000, -0.0008967500000000 ] - [ -0.0004141600000000, 0.0004514100000000, -0.0001548700000000 ] - [ -0.0007581100000000, -0.0001414700000000, 0.0003571100000000 ] - [ -0.0002289900000000, 0.0002727300000000, 0.0000024500000000 ] - [ 0.0001058300000000, 0.0001149000000000, -0.0000217100000000 ] - [ 0.0004845400000000, -0.0004783100000000, 0.0000529700000000 ] - [ 0.0003127200000000, 0.0006191600000000, 0.0000444800000000 ] - [ -0.0006635900000000, 0.0021209100000000, 0.0014278800000000 ] - [ 0.0001157300000000, -0.0002407200000000, 0.0001800900000000 ] - [ 0.0010867700000000, -0.0001425600000000, 0.0007248500000000 ] - [ 0.0003170800000000, -0.0004423400000000, -0.0000068300000000 ] - [ 0.0002461100000000, -0.0008868600000000, -0.0007546400000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003563600000000, -0.0000430800000000, 0.0001020500000000 ] - [ 0.0000357900000000, 0.0001966100000000, -0.0001214800000000 ] - [ -0.0000844900000000, 0.0007141900000000, -0.0002330200000000 ] - [ -0.0000686700000000, 0.0004421700000000, -0.0001512900000000 ] - [ 0.0002215800000000, 0.0002840100000000, -0.0001137700000000 ] - [ 0.0000443100000000, 0.0002503400000000, 0.0001319700000000 ] - [ -0.0000090300000000, 0.0003907400000000, 0.0002855800000000 ] - [ 0.0001732000000000, 0.0003724700000000, 0.0001659300000000 ] - [ 0.0001706200000000, -0.0000099800000000, 0.0002303100000000 ] - [ 0.0000312100000000, -0.0002266700000000, 0.0001599700000000 ] - [ 0.0003075900000000, -0.0006881100000000, 0.0005020000000000 ] - [ 0.0002414300000000, -0.0003884300000000, 0.0001471700000000 ] - [ 0.0000197400000000, -0.0004265600000000, 0.0000267800000000 ] - [ -0.0000279800000000, -0.0004689200000000, -0.0001165600000000 ] - [ -0.0002296800000000, -0.0002070200000000, -0.0002488500000000 ] - [ 0.0000197900000000, -0.0002362500000000, -0.0001704700000000 ] - [ -0.0002528300000000, 0.0002248100000000, 0.0000030900000000 ] - [ 0.0001438300000000, 0.0001186900000000, 0.0000499200000000 ] - [ 0.0000237400000000, 0.0003642900000000, -0.0001796200000000 ] - [ -0.0001802900000000, 0.0002234400000000, -0.0002811500000000 ] - [ -0.0002624100000000, -0.0000996600000000, -0.0000150300000000 ] - [ -0.0012000900000000, 0.0007713300000000, 0.0008520600000000 ] - [ -0.0002651500000000, -0.0003546700000000, 0.0000645800000000 ] - [ -0.0002547300000000, -0.0005431800000000, 0.0000135300000000 ] - [ 0.0009472900000000, -0.0014232400000000, -0.0023294200000000 ] - [ 0.0002508400000000, -0.0002392000000000, -0.0000265400000000 ] - [ -0.0001071300000000, -0.0020721600000000, 0.0012420100000000 ] - [ 0.0002150300000000, -0.0002338300000000, -0.0000206500000000 ] - [ 0.0003062700000000, 0.0000150700000000, 0.0001072600000000 ] - [ 0.0002352500000000, 0.0001826400000000, 0.0000229600000000 ] - [ 0.0002299900000000, 0.0004444200000000, -0.0003040800000000 ] - [ 0.0002196800000000, 0.0002784100000000, -0.0000385200000000 ] - [ -0.0004110800000000, 0.0003730700000000, 0.0001322500000000 ] - [ -0.0002739400000000, 0.0007225300000000, 0.0000784800000000 ] - [ -0.0001509000000000, 0.0000904100000000, -0.0000297100000000 ] - [ -0.0004033100000000, -0.0001641800000000, -0.0000662200000000 ] - [ 0.0002390500000000, 0.0000835700000000, -0.0008736500000000 ] - [ -0.0000032800000000, -0.0002210200000000, 0.0001011000000000 ] - [ 0.0000525100000000, -0.0006683900000000, 0.0001841700000000 ] - [ 0.0000112300000000, -0.0004029100000000, 0.0001451600000000 ] - [ -0.0002166000000000, -0.0003982700000000, -0.0002709200000000 ] - [ 0.0000598900000000, -0.0005477700000000, -0.0002060100000000 ] - [ 0.0000880500000000, -0.0002875300000000, -0.0000521000000000 ] - [ -0.0001957900000000, -0.0005604900000000, -0.0000528900000000 ] - [ -0.0006258600000000, 0.0215763800000000, -0.0005125300000000 ] - [ 0.0002028300000000, -0.0000014800000000, 0.0000166800000000 ] - [ 0.0002122800000000, -0.0004521800000000, -0.0000077500000000 ] - [ 0.0001601000000000, -0.0001679700000000, -0.0000247600000000 ] - [ -0.0000000800000000, -0.0001225100000000, 0.0002678800000000 ] - [ 0.0001177500000000, 0.0002247900000000, -0.0001528000000000 ] - [ -0.0000079900000000, -0.0003652000000000, 0.0001878700000000 ] - [ 0.0000173000000000, -0.0006138300000000, 0.0001985600000000 ] - [ 0.0015019900000000, -0.0016644000000000, 0.0009940200000000 ] - [ -0.0001938500000000, -0.0003195400000000, -0.0000897300000000 ] - [ -0.0020111300000000, -0.0034370400000000, -0.0019781400000000 ] - [ 0.0000426900000000, -0.0001791300000000, -0.0002911100000000 ] - [ 0.0001361600000000, -0.0000156100000000, -0.0004422400000000 ] - [ -0.0000665000000000, 0.0002066700000000, -0.0002392000000000 ] - [ 0.0000803000000000, 0.0001697900000000, 0.0003275900000000 ] - [ -0.0000302500000000, 0.0002656700000000, -0.0002205800000000 ] - [ -0.0001873700000000, 0.0004855100000000, 0.0000645100000000 ] - [ 0.0029373600000000, -0.0019166900000000, -0.0016289700000000 ] - [ 0.0000939200000000, 0.0000180300000000, 0.0003200500000000 ] - [ -0.0000219500000000, -0.0001346200000000, 0.0003172400000000 ] - [ -0.0004560900000000, -0.0001214100000000, -0.0000915100000000 ] - [ -0.0001386500000000, -0.0001414600000000, -0.0000707000000000 ] - [ -0.0001141300000000, 0.0002022900000000, -0.0000026300000000 ] - [ -0.0008031900000000, 0.0000257900000000, -0.0000958000000000 ] - [ -0.0002626300000000, -0.0000769000000000, 0.0000127900000000 ] - [ 0.0000411500000000, -0.0000651800000000, 0.0000857300000000 ] - [ -0.0001893600000000, -0.0000773300000000, 0.0000077300000000 ] - [ -0.0004466200000000, -0.0000671700000000, -0.0000057200000000 ] - [ -0.0012245500000000, -0.0005137300000000, -0.0004368300000000 ] - [ 0.0001737500000000, 0.0002978600000000, -0.0000931300000000 ] - [ 0.0002137900000000, -0.0000828100000000, 0.0000608700000000 ] - [ -0.0001541800000000, -0.0000994900000000, 0.0000386600000000 ] - [ 0.0002099300000000, 0.0002268600000000, 0.0001261000000000 ] - [ 0.0001425400000000, 0.0001461100000000, -0.0000003600000000 ] - [ 0.0003724800000000, -0.0001173300000000, -0.0000125500000000 ] - [ 0.0002187100000000, 0.0000315400000000, 0.0000069100000000 ] - [ 0.0000493800000000, 0.0000745500000000, 0.0000734600000000 ] - [ -0.0000987900000000, 0.0000042200000000, 0.0000503900000000 ] - [ 0.0000549100000000, -0.0002354500000000, -0.0000470500000000 ] - [ 0.0000442200000000, -0.0002312300000000, -0.0000608100000000 ] - [ -0.0024991700000000, -0.0017456000000000, 0.0010919900000000 ] - [ 0.0001316700000000, -0.0001231000000000, 0.0000823400000000 ] - [ 0.0015064800000000, -0.0018957300000000, -0.0005102600000000 ] - [ -0.0002211300000000, -0.0001418600000000, -0.0000097100000000 ] - [ -0.0000632900000000, -0.0000354800000000, -0.0000893100000000 ] - [ 0.0000043700000000, 0.0000651500000000, 0.0000157500000000 ] - [ 0.0000420600000000, 0.0002022800000000, 0.0001386600000000 ] - [ -0.0001525300000000, 0.0001529200000000, 0.0000480100000000 ] - [ 0.0004538200000000, -0.0016445000000000, 0.0034808000000000 ] - [ 0.0000168700000000, 0.0004013500000000, 0.0001555500000000 ] - [ 0.0000253400000000, -0.0000877400000000, 0.0000307600000000 ] - [ 0.0000087500000000, 0.0002194800000000, 0.0001264200000000 ] - [ 0.0004069200000000, -0.0019654300000000, 0.0015191000000000 ] - [ -0.0002712900000000, -0.0005847600000000, -0.0000360500000000 ] - [ -0.0002402800000000, 0.0007304200000000, -0.0003542400000000 ] - [ -0.0001394200000000, -0.0001005800000000, -0.0001021600000000 ] - [ -0.0001989200000000, -0.0011113700000000, 0.0002189600000000 ] - [ 0.0002400200000000, -0.0005056300000000, 0.0001575200000000 ] - [ 0.0000374300000000, 0.0001632100000000, 0.0000557100000000 ] - [ 0.0000956400000000, -0.0002214900000000, 0.0001231900000000 ] - [ 0.0012511200000000, -0.0004617800000000, 0.0000076800000000 ] - [ -0.0009480400000000, -0.0003523500000000, -0.0003785200000000 ] - [ -0.0008144700000000, -0.0002450800000000, -0.0003959900000000 ] - [ 0.0006733200000000, 0.0000544400000000, -0.0003546100000000 ] - [ 0.0000129400000000, 0.0005634400000000, -0.0002088200000000 ] - [ -0.0001787100000000, 0.0006566200000000, -0.0002150400000000 ] - [ -0.0001600600000000, 0.0001659200000000, -0.0001491700000000 ] - [ 0.0001451400000000, 0.0002918900000000, -0.0003197000000000 ] - [ -0.0000224300000000, -0.0039487200000000, 0.0004146300000000 ] - [ 0.0001063600000000, 0.0002432900000000, 0.0001415700000000 ] - [ -0.0000936900000000, 0.0016354800000000, 0.0001921800000000 ] - [ 0.0002157700000000, 0.0004983900000000, 0.0001409000000000 ] - [ -0.0008339600000000, -0.0001666400000000, 0.0007907500000000 ] - [ -0.0001359600000000, 0.0002719700000000, 0.0000442900000000 ] - [ 0.0002008900000000, 0.0008724100000000, -0.0004670600000000 ] - [ -0.0003222500000000, 0.0004529900000000, -0.0001139100000000 ] - [ 0.0004471900000000, 0.0006112200000000, 0.0001343400000000 ] - [ 0.0000623500000000, 0.0012095600000000, 0.0000587800000000 ] - [ 0.0002384100000000, 0.0001039300000000, 0.0000671300000000 ] - [ 0.0012130600000000, -0.0014041000000000, -0.0013212300000000 ] - [ 0.0004367600000000, -0.0004873800000000, -0.0000697500000000 ] - [ -0.0005391900000000, -0.0005928600000000, -0.0006189900000000 ] - [ 0.0002348000000000, -0.0002815000000000, 0.0001181900000000 ] - [ 0.0003028000000000, 0.0001692500000000, 0.0008608000000000 ]- atom: 45 displacement: [ -0.0000188321081260, 0.0000000000000000, 0.0099999822675695 ] forces: - [ -0.0008258600000000, 0.0002057600000000, 0.0011472700000000 ] - [ -0.0003087800000000, 0.0004176300000000, 0.0000012000000000 ] - [ -0.0000284000000000, 0.0002865000000000, -0.0001200600000000 ] - [ -0.0001183800000000, 0.0002908400000000, -0.0001123400000000 ] - [ 0.0003496900000000, 0.0005216100000000, 0.0000384900000000 ] - [ -0.0000373300000000, 0.0003476900000000, 0.0001031600000000 ] - [ 0.0001779800000000, 0.0001835900000000, 0.0000777400000000 ] - [ -0.0001963300000000, 0.0000962000000000, 0.0000605300000000 ] - [ 0.0000659600000000, -0.0003350700000000, 0.0001566500000000 ] - [ 0.0000925600000000, -0.0003430100000000, 0.0001633400000000 ] - [ 0.0012652100000000, -0.0006218400000000, 0.0016072900000000 ] - [ 0.0002616500000000, -0.0002812600000000, 0.0003012500000000 ] - [ -0.0002145400000000, -0.0005184700000000, -0.0002943200000000 ] - [ 0.0001163700000000, -0.0005394200000000, -0.0002011700000000 ] - [ -0.0001722000000000, -0.0002393500000000, -0.0002297500000000 ] - [ 0.0000341800000000, -0.0002430000000000, -0.0002508700000000 ] - [ -0.0000595700000000, 0.0003032400000000, -0.0001630000000000 ] - [ 0.0001160300000000, 0.0000663600000000, -0.0001479000000000 ] - [ -0.0001907700000000, 0.0003595300000000, -0.0000699400000000 ] - [ 0.0027577300000000, 0.0026940700000000, 0.0020084400000000 ] - [ -0.0001477800000000, -0.0002311500000000, 0.0000981000000000 ] - [ -0.0026129200000000, 0.0013753800000000, 0.0025612400000000 ] - [ -0.0002618000000000, -0.0002321200000000, 0.0000258000000000 ] - [ -0.0003113500000000, -0.0003486800000000, 0.0000677000000000 ] - [ 0.0003772300000000, -0.0003175000000000, -0.0003759700000000 ] - [ 0.0002525300000000, -0.0002187000000000, -0.0000253300000000 ] - [ -0.0000242500000000, -0.0019081700000000, 0.0006502300000000 ] - [ 0.0002519700000000, -0.0002554300000000, -0.0000375200000000 ] - [ 0.0002142100000000, 0.0000909500000000, 0.0000128800000000 ] - [ 0.0002744500000000, 0.0002421400000000, -0.0000401500000000 ] - [ -0.0002571200000000, 0.0004591600000000, 0.0013181700000000 ] - [ 0.0003242300000000, 0.0001912500000000, -0.0000095600000000 ] - [ -0.0003780200000000, 0.0001167100000000, -0.0000070100000000 ] - [ 0.0001950600000000, -0.0006261900000000, -0.0001802800000000 ] - [ -0.0002893300000000, 0.0002570000000000, 0.0000091400000000 ] - [ -0.0001700200000000, 0.0003508500000000, -0.0001289200000000 ] - [ -0.0001499000000000, 0.0008657800000000, 0.0044670300000000 ] - [ 0.0000007500000000, -0.0003264100000000, 0.0001695800000000 ] - [ 0.0000947000000000, -0.0004597300000000, 0.0001938900000000 ] - [ 0.0000513200000000, -0.0003116200000000, 0.0001432000000000 ] - [ -0.0000028600000000, -0.0002636800000000, -0.0001326600000000 ] - [ -0.0001650800000000, -0.0001278800000000, -0.0002260100000000 ] - [ 0.0001094800000000, -0.0004208300000000, -0.0001493700000000 ] - [ -0.0009757800000000, -0.0016893100000000, -0.0001504600000000 ] - [ -0.0017359400000000, 0.0004217400000000, -0.0257743600000000 ] - [ 0.0002156800000000, -0.0000995300000000, -0.0000653000000000 ] - [ 0.0002161900000000, -0.0000747900000000, -0.0000830000000000 ] - [ 0.0002233800000000, -0.0000581700000000, -0.0000154400000000 ] - [ 0.0000269100000000, -0.0002416500000000, 0.0002321900000000 ] - [ 0.0000446900000000, -0.0010396800000000, 0.0028810300000000 ] - [ 0.0000269300000000, -0.0002224700000000, 0.0002179900000000 ] - [ 0.0000191100000000, -0.0000825700000000, 0.0003045500000000 ] - [ -0.0001303900000000, -0.0002037000000000, -0.0004739100000000 ] - [ 0.0000495800000000, -0.0002071900000000, -0.0002943400000000 ] - [ 0.0006897200000000, 0.0014514100000000, -0.0002438200000000 ] - [ -0.0000395300000000, -0.0002505700000000, -0.0002165400000000 ] - [ 0.0000049700000000, 0.0004073900000000, -0.0001138700000000 ] - [ -0.0000120600000000, 0.0002759300000000, -0.0001843400000000 ] - [ 0.0001710300000000, -0.0002118200000000, 0.0014767700000000 ] - [ -0.0000133000000000, 0.0002503800000000, -0.0001817700000000 ] - [ 0.0000614500000000, 0.0002365900000000, 0.0002236300000000 ] - [ -0.0016860300000000, 0.0024264700000000, 0.0001616700000000 ] - [ 0.0000062200000000, 0.0003082800000000, 0.0001649900000000 ] - [ 0.0000293300000000, 0.0002401400000000, 0.0000365300000000 ] - [ -0.0001872000000000, 0.0001742100000000, 0.0000055600000000 ] - [ -0.0001831700000000, 0.0001534600000000, -0.0000894900000000 ] - [ -0.0002014300000000, 0.0000855700000000, -0.0001853000000000 ] - [ -0.0001885500000000, 0.0001775300000000, -0.0014907700000000 ] - [ -0.0002402000000000, -0.0000755300000000, 0.0000467200000000 ] - [ 0.0000098300000000, -0.0000888200000000, 0.0005932400000000 ] - [ -0.0002062400000000, -0.0000701800000000, 0.0000466200000000 ] - [ -0.0004241800000000, 0.0000033500000000, 0.0005916600000000 ] - [ 0.0007131700000000, 0.0010227200000000, -0.0004373500000000 ] - [ -0.0000386500000000, 0.0001550600000000, -0.0001604600000000 ] - [ -0.0000359100000000, 0.0001292000000000, -0.0001325400000000 ] - [ 0.0000519200000000, 0.0001448300000000, -0.0001475900000000 ] - [ 0.0001406800000000, 0.0002063200000000, 0.0009392700000000 ] - [ 0.0002195400000000, 0.0000824600000000, 0.0000434200000000 ] - [ 0.0002334300000000, 0.0000710500000000, 0.0003204800000000 ] - [ 0.0002406800000000, 0.0000899300000000, 0.0000596000000000 ] - [ 0.0000554200000000, -0.0000269500000000, 0.0002542400000000 ] - [ 0.0000296300000000, -0.0000957100000000, 0.0002390200000000 ] - [ 0.0000334800000000, -0.0000943400000000, 0.0000037100000000 ] - [ 0.0000633300000000, -0.0000838700000000, 0.0000238000000000 ] - [ 0.0001526100000000, 0.0000547400000000, -0.0001938100000000 ] - [ -0.0001707600000000, -0.0000777400000000, -0.0000842900000000 ] - [ -0.0005101300000000, 0.0005818500000000, -0.0002404700000000 ] - [ 0.0000320500000000, -0.0000515500000000, -0.0001017400000000 ] - [ -0.0000508400000000, 0.0001107100000000, 0.0000607000000000 ] - [ -0.0000011300000000, 0.0001189400000000, 0.0000714200000000 ] - [ -0.0000436200000000, 0.0001694800000000, 0.0003767300000000 ] - [ 0.0000530400000000, 0.0001041700000000, 0.0001648900000000 ] - [ 0.0006763400000000, -0.0042101800000000, 0.0043356300000000 ] - [ 0.0000632600000000, 0.0002830300000000, 0.0001194300000000 ] - [ -0.0000781000000000, 0.0003909000000000, -0.0000146200000000 ] - [ 0.0000788400000000, 0.0003364000000000, 0.0001179900000000 ] - [ 0.0019698100000000, -0.0016353000000000, 0.0043967800000000 ] - [ -0.0002445800000000, -0.0003203900000000, 0.0000496900000000 ] - [ -0.0002516400000000, -0.0003950900000000, 0.0000926600000000 ] - [ -0.0002916600000000, -0.0004375800000000, -0.0000012100000000 ] - [ 0.0003251500000000, -0.0000734300000000, -0.0021675300000000 ] - [ 0.0000493400000000, -0.0003417900000000, 0.0000321000000000 ] - [ 0.0000909400000000, -0.0003090200000000, -0.0000676500000000 ] - [ 0.0000240200000000, -0.0003949100000000, 0.0001124800000000 ] - [ -0.0003927100000000, -0.0005899400000000, 0.0001127900000000 ] - [ 0.0003386000000000, -0.0005500200000000, 0.0007650300000000 ] - [ 0.0001278100000000, -0.0003393800000000, 0.0000584300000000 ] - [ -0.0003705300000000, -0.0003488900000000, 0.0007951300000000 ] - [ -0.0000462900000000, 0.0003500000000000, -0.0001668000000000 ] - [ -0.0000805100000000, 0.0004187800000000, -0.0003621100000000 ] - [ -0.0000721500000000, 0.0003106500000000, -0.0003818500000000 ] - [ -0.0001414100000000, 0.0008297500000000, -0.0023547500000000 ] - [ 0.0000603400000000, 0.0002698400000000, 0.0026416700000000 ] - [ 0.0001195400000000, 0.0003712800000000, 0.0002038800000000 ] - [ 0.0002067700000000, 0.0004079500000000, 0.0009851100000000 ] - [ 0.0000281200000000, 0.0002921700000000, 0.0002256000000000 ] - [ -0.0002658000000000, -0.0007482800000000, -0.0007744800000000 ] - [ -0.0002998300000000, 0.0003025600000000, -0.0001309600000000 ] - [ -0.0000044700000000, 0.0010422600000000, -0.0006685500000000 ] - [ -0.0003350000000000, 0.0004053400000000, -0.0001255400000000 ] - [ 0.0002416400000000, 0.0002954100000000, 0.0000526700000000 ] - [ 0.0002462000000000, 0.0003319100000000, 0.0001450800000000 ] - [ 0.0002205500000000, 0.0004099600000000, 0.0001266500000000 ] - [ 0.0003208000000000, -0.0003294500000000, 0.0019508000000000 ] - [ 0.0003213600000000, -0.0003259700000000, 0.0000289700000000 ] - [ -0.0007062500000000, 0.0008372600000000, -0.0005794900000000 ] - [ 0.0002959900000000, -0.0004283000000000, 0.0000080300000000 ] - [ 0.0005758500000000, -0.0012680400000000, -0.0005207400000000 ]- atom: 45 displacement: [ 0.0000188321081260, 0.0000000000000000, -0.0099999822675695 ] forces: - [ 0.0006277500000000, 0.0004311100000000, -0.0013978400000000 ] - [ 0.0001672900000000, 0.0002216300000000, -0.0002993600000000 ] - [ -0.0001100000000000, 0.0003499400000000, -0.0001788500000000 ] - [ -0.0000208800000000, 0.0003472800000000, -0.0001875700000000 ] - [ -0.0002087800000000, 0.0001182300000000, 0.0002642200000000 ] - [ 0.0001749600000000, 0.0002915300000000, 0.0001972300000000 ] - [ -0.0000378000000000, 0.0004536800000000, 0.0002243500000000 ] - [ 0.0003324700000000, 0.0005398900000000, 0.0002397400000000 ] - [ 0.0000724100000000, -0.0003055200000000, 0.0001427000000000 ] - [ 0.0000460100000000, -0.0002959300000000, 0.0001368500000000 ] - [ -0.0011952500000000, 0.0000071600000000, -0.0013619100000000 ] - [ -0.0001252000000000, -0.0003570000000000, -0.0000027500000000 ] - [ 0.0000775100000000, -0.0001183400000000, -0.0000096200000000 ] - [ -0.0002570300000000, -0.0000969700000000, -0.0000996200000000 ] - [ 0.0000341800000000, -0.0003996000000000, -0.0000708000000000 ] - [ -0.0001746100000000, -0.0003967100000000, -0.0000489000000000 ] - [ -0.0000389000000000, 0.0003119000000000, -0.0001157500000000 ] - [ -0.0002162700000000, 0.0005466000000000, -0.0001317000000000 ] - [ 0.0000911500000000, 0.0002554600000000, -0.0002080800000000 ] - [ -0.0028361600000000, -0.0020565700000000, -0.0022709300000000 ] - [ -0.0003830400000000, -0.0002352600000000, -0.0000494000000000 ] - [ 0.0020981700000000, -0.0018587300000000, -0.0025290900000000 ] - [ -0.0002689100000000, -0.0002326600000000, 0.0000217700000000 ] - [ -0.0002202800000000, -0.0001152100000000, -0.0000190900000000 ] - [ 0.0001468400000000, -0.0001385500000000, 0.0003488800000000 ] - [ 0.0002793100000000, -0.0002470600000000, -0.0000221000000000 ] - [ 0.0005543200000000, 0.0014597000000000, -0.0007031800000000 ] - [ 0.0002801000000000, -0.0002099100000000, -0.0000097500000000 ] - [ 0.0003162700000000, 0.0003735000000000, -0.0000614100000000 ] - [ 0.0002574400000000, 0.0002233600000000, -0.0000079100000000 ] - [ 0.0007889600000000, 0.0000125200000000, -0.0013552100000000 ] - [ 0.0002083500000000, 0.0002740800000000, -0.0000386900000000 ] - [ -0.0001512900000000, 0.0003478600000000, 0.0000527400000000 ] - [ -0.0007231000000000, 0.0010834900000000, 0.0002245900000000 ] - [ -0.0002405800000000, 0.0002085800000000, 0.0000378800000000 ] - [ -0.0003618700000000, 0.0001168400000000, 0.0001762000000000 ] - [ 0.0002490700000000, -0.0015128700000000, -0.0042791900000000 ] - [ 0.0001007500000000, -0.0002888500000000, 0.0001090800000000 ] - [ 0.0000041200000000, -0.0001529500000000, 0.0000844000000000 ] - [ 0.0000493600000000, -0.0003027500000000, 0.0001349600000000 ] - [ -0.0000946800000000, -0.0003501900000000, -0.0001431000000000 ] - [ 0.0000650700000000, -0.0004870600000000, -0.0000500900000000 ] - [ -0.0002094700000000, -0.0001938900000000, -0.0001269100000000 ] - [ 0.0008837500000000, 0.0010880800000000, -0.0001271600000000 ] - [ 0.0018345100000000, -0.0005757200000000, 0.0256621000000000 ] - [ 0.0002226800000000, -0.0000663100000000, 0.0000641700000000 ] - [ 0.0002199000000000, -0.0000899800000000, 0.0000817600000000 ] - [ 0.0002149700000000, -0.0001070800000000, 0.0000143100000000 ] - [ 0.0000112100000000, -0.0002485200000000, 0.0001903900000000 ] - [ -0.0000074500000000, 0.0005432300000000, -0.0024431800000000 ] - [ 0.0000112800000000, -0.0002660700000000, 0.0002058000000000 ] - [ 0.0000179700000000, -0.0004049500000000, 0.0001189000000000 ] - [ 0.0000804900000000, -0.0002754600000000, 0.0000378000000000 ] - [ -0.0000851600000000, -0.0002818300000000, -0.0001313500000000 ] - [ -0.0007280100000000, -0.0019365600000000, -0.0001884900000000 ] - [ 0.0000025200000000, -0.0002390400000000, -0.0002085000000000 ] - [ -0.0000442600000000, 0.0000828600000000, -0.0003073000000000 ] - [ -0.0000248100000000, 0.0002133400000000, -0.0002385600000000 ] - [ -0.0002117700000000, 0.0007048900000000, -0.0019053800000000 ] - [ -0.0000239000000000, 0.0002392200000000, -0.0002406700000000 ] - [ -0.0000206900000000, 0.0002511700000000, 0.0002023900000000 ] - [ 0.0017230200000000, -0.0019377500000000, 0.0002819000000000 ] - [ 0.0000330700000000, 0.0001809600000000, 0.0002604800000000 ] - [ 0.0000073400000000, 0.0002507800000000, 0.0003893900000000 ] - [ -0.0002479300000000, -0.0000069000000000, -0.0000037100000000 ] - [ -0.0002552900000000, 0.0000125700000000, 0.0000908000000000 ] - [ -0.0002326200000000, 0.0000793500000000, 0.0001868000000000 ] - [ -0.0002568300000000, -0.0000134600000000, 0.0014908700000000 ] - [ -0.0001972300000000, -0.0000903500000000, -0.0000449400000000 ] - [ -0.0004480800000000, -0.0000783600000000, -0.0005894400000000 ] - [ -0.0002315700000000, -0.0000951900000000, -0.0000451700000000 ] - [ -0.0000149400000000, -0.0001668400000000, -0.0005893300000000 ] - [ -0.0006431400000000, -0.0008027600000000, 0.0003933700000000 ] - [ 0.0001008400000000, 0.0000530100000000, 0.0001102900000000 ] - [ 0.0000977400000000, 0.0000794300000000, 0.0000822100000000 ] - [ 0.0000115000000000, 0.0000648800000000, 0.0000974300000000 ] - [ 0.0002983500000000, -0.0000458100000000, -0.0009417400000000 ] - [ 0.0002194500000000, 0.0000823800000000, -0.0000448200000000 ] - [ 0.0002028400000000, 0.0000963500000000, -0.0003222100000000 ] - [ 0.0001975400000000, 0.0000758300000000, -0.0000611300000000 ] - [ 0.0000039300000000, -0.0001826500000000, -0.0003059100000000 ] - [ 0.0000362400000000, -0.0001141900000000, -0.0002903900000000 ] - [ 0.0000284300000000, -0.0001140400000000, -0.0000548100000000 ] - [ -0.0000000100000000, -0.0001245400000000, -0.0000742800000000 ] - [ -0.0001985100000000, -0.0002515500000000, 0.0002357500000000 ] - [ 0.0001083900000000, -0.0001309700000000, 0.0001348800000000 ] - [ 0.0004504500000000, -0.0007997400000000, 0.0002872000000000 ] - [ -0.0000933400000000, -0.0001570300000000, 0.0001519200000000 ] - [ -0.0000122700000000, 0.0000988200000000, -0.0000085200000000 ] - [ -0.0000610700000000, 0.0000896300000000, -0.0000205800000000 ] - [ -0.0000217400000000, 0.0000406600000000, -0.0003245200000000 ] - [ -0.0001125800000000, 0.0001045000000000, -0.0001137100000000 ] - [ -0.0005756700000000, 0.0047437400000000, -0.0039850100000000 ] - [ 0.0000376300000000, 0.0003313600000000, 0.0001577800000000 ] - [ 0.0001761400000000, 0.0002252400000000, 0.0002907400000000 ] - [ 0.0000215000000000, 0.0002788800000000, 0.0001597500000000 ] - [ -0.0022749800000000, 0.0009262100000000, -0.0042472400000000 ] - [ -0.0003095500000000, -0.0004071400000000, -0.0001583400000000 ] - [ -0.0002988200000000, -0.0003378500000000, -0.0001994200000000 ] - [ -0.0002625800000000, -0.0002916400000000, -0.0001086700000000 ] - [ -0.0001781900000000, -0.0006608600000000, 0.0024567600000000 ] - [ 0.0000848800000000, -0.0003886200000000, 0.0002517100000000 ] - [ 0.0000494200000000, -0.0004235500000000, 0.0003514500000000 ] - [ 0.0001133500000000, -0.0003360800000000, 0.0001710600000000 ] - [ 0.0002399600000000, -0.0001432200000000, -0.0003941500000000 ] - [ -0.0004723500000000, -0.0001787100000000, -0.0010445100000000 ] - [ -0.0002718600000000, -0.0003886600000000, -0.0003446000000000 ] - [ 0.0002325800000000, -0.0003829200000000, -0.0010816900000000 ] - [ -0.0000925200000000, 0.0003794400000000, -0.0001156200000000 ] - [ -0.0000583300000000, 0.0003119100000000, 0.0000787900000000 ] - [ -0.0000642400000000, 0.0004200500000000, 0.0000979400000000 ] - [ -0.0000021600000000, -0.0001015100000000, 0.0020695000000000 ] - [ 0.0000812600000000, 0.0004131300000000, -0.0023551500000000 ] - [ 0.0000174600000000, 0.0003595500000000, 0.0000804400000000 ] - [ -0.0000629200000000, 0.0003244700000000, -0.0007046200000000 ] - [ 0.0001086700000000, 0.0004370200000000, 0.0000580000000000 ] - [ -0.0002848200000000, 0.0014857100000000, 0.0006489500000000 ] - [ -0.0002547200000000, 0.0004258100000000, 0.0000182900000000 ] - [ -0.0005438500000000, -0.0003203300000000, 0.0005561600000000 ] - [ -0.0002179600000000, 0.0003209700000000, 0.0000140700000000 ] - [ 0.0003074000000000, 0.0004314500000000, 0.0000573900000000 ] - [ 0.0003093700000000, 0.0003917000000000, -0.0000352400000000 ] - [ 0.0003291400000000, 0.0003192700000000, -0.0000183600000000 ] - [ 0.0004057600000000, 0.0011081300000000, -0.0020078300000000 ] - [ 0.0002284100000000, -0.0004004600000000, 0.0000836000000000 ] - [ 0.0012528600000000, -0.0015558800000000, 0.0006957500000000 ] - [ 0.0002556600000000, -0.0002996600000000, 0.0001044000000000 ] - [ -0.0000189400000000, 0.0005330300000000, 0.0006360000000000 ]- atom: 49 displacement: [ 0.0099999749786687, 0.0000000000000000, 0.0000223702033843 ] forces: - [ -0.0002303900000000, 0.0002747900000000, 0.0001339900000000 ] - [ -0.0002230600000000, 0.0004616600000000, -0.0004361300000000 ] - [ -0.0000710400000000, 0.0002995700000000, -0.0001536500000000 ] - [ -0.0000721300000000, 0.0002746800000000, -0.0001566600000000 ] - [ -0.0000277800000000, 0.0005701200000000, 0.0002227300000000 ] - [ -0.0000918500000000, -0.0000012100000000, 0.0000565800000000 ] - [ -0.0001467100000000, 0.0001014800000000, 0.0002805000000000 ] - [ -0.0000317700000000, 0.0005857100000000, 0.0000229400000000 ] - [ 0.0000435100000000, -0.0003064000000000, 0.0001355400000000 ] - [ 0.0000528700000000, -0.0003597800000000, 0.0001653500000000 ] - [ 0.0000526700000000, -0.0002911000000000, -0.0001509900000000 ] - [ -0.0000079800000000, -0.0003379000000000, 0.0004933100000000 ] - [ -0.0001599200000000, -0.0001800900000000, -0.0002619300000000 ] - [ -0.0002866700000000, -0.0004884900000000, 0.0000493500000000 ] - [ -0.0001131100000000, -0.0005883800000000, -0.0003197200000000 ] - [ -0.0000600400000000, 0.0000660200000000, 0.0000001500000000 ] - [ -0.0004168000000000, 0.0005543100000000, -0.0001521100000000 ] - [ 0.0000505400000000, 0.0003380600000000, -0.0001095400000000 ] - [ 0.0004036100000000, 0.0025539000000000, -0.0013853300000000 ] - [ 0.0002048400000000, 0.0002417700000000, 0.0000193100000000 ] - [ -0.0005788600000000, -0.0004683200000000, 0.0010221900000000 ] - [ 0.0000527200000000, -0.0001942700000000, -0.0001448100000000 ] - [ -0.0003792600000000, -0.0001699400000000, 0.0001674700000000 ] - [ -0.0001632600000000, -0.0002333800000000, -0.0000238300000000 ] - [ 0.0003626000000000, -0.0002619900000000, -0.0000681400000000 ] - [ 0.0000414100000000, 0.0000084900000000, 0.0002610200000000 ] - [ 0.0004710700000000, -0.0001595700000000, 0.0000225000000000 ] - [ -0.0000142700000000, -0.0003226200000000, 0.0000422900000000 ] - [ 0.0003523600000000, 0.0002304400000000, -0.0000737900000000 ] - [ 0.0001706500000000, 0.0004075900000000, 0.0000389900000000 ] - [ 0.0005563000000000, 0.0002825900000000, -0.0002276300000000 ] - [ 0.0011816600000000, -0.0019115900000000, 0.0010006400000000 ] - [ 0.0008063200000000, -0.0021590400000000, -0.0035073100000000 ] - [ -0.0000045900000000, 0.0003122400000000, 0.0000617500000000 ] - [ -0.0004114900000000, 0.0003625500000000, 0.0000360200000000 ] - [ -0.0001766200000000, 0.0002053600000000, -0.0000213300000000 ] - [ 0.0002958800000000, -0.0004226900000000, 0.0003638600000000 ] - [ -0.0009484500000000, 0.0001738000000000, -0.0013224400000000 ] - [ 0.0001339500000000, -0.0002866600000000, 0.0001754400000000 ] - [ -0.0000740400000000, -0.0002951300000000, 0.0000936200000000 ] - [ -0.0003136900000000, -0.0003209600000000, -0.0004795100000000 ] - [ 0.0000824900000000, -0.0003022500000000, -0.0000897600000000 ] - [ -0.0003076200000000, -0.0003089300000000, -0.0000097500000000 ] - [ 0.0002990800000000, -0.0003527700000000, -0.0002249900000000 ] - [ 0.0003660400000000, -0.0000621800000000, 0.0000061700000000 ] - [ -0.0000300200000000, -0.0001778300000000, 0.0000373900000000 ] - [ 0.0002877400000000, -0.0000540500000000, 0.0000059200000000 ] - [ 0.0001360600000000, -0.0000786600000000, -0.0000007700000000 ] - [ -0.0324278500000000, -0.0039564700000000, 0.0002265400000000 ] - [ 0.0006146500000000, -0.0001630700000000, 0.0001454000000000 ] - [ -0.0001855000000000, -0.0001553600000000, 0.0001322800000000 ] - [ 0.0001429400000000, -0.0002260500000000, 0.0002196200000000 ] - [ 0.0001083100000000, -0.0002590300000000, -0.0002064200000000 ] - [ -0.0001659800000000, -0.0001139300000000, 0.0000111000000000 ] - [ 0.0001082800000000, -0.0002446400000000, -0.0001977000000000 ] - [ -0.0001652700000000, -0.0004261300000000, -0.0002435100000000 ] - [ 0.0001042700000000, 0.0002580200000000, -0.0002017100000000 ] - [ -0.0002263300000000, 0.0002795100000000, -0.0002181700000000 ] - [ 0.0008478100000000, 0.0005012600000000, -0.0000941200000000 ] - [ -0.0009137500000000, -0.0003454100000000, -0.0004341000000000 ] - [ -0.0003959200000000, 0.0002544000000000, 0.0001422900000000 ] - [ 0.0001806700000000, 0.0002268200000000, 0.0002385500000000 ] - [ -0.0000895800000000, 0.0002848000000000, 0.0002274600000000 ] - [ 0.0001267800000000, 0.0002286700000000, 0.0002303300000000 ] - [ -0.0003425200000000, -0.0000722700000000, 0.0000272000000000 ] - [ -0.0001354100000000, 0.0001283300000000, 0.0000086700000000 ] - [ -0.0006641000000000, -0.0000203700000000, 0.0002009600000000 ] - [ -0.0000529400000000, 0.0000922200000000, 0.0000078800000000 ] - [ 0.0001365900000000, -0.0021028900000000, 0.0007128500000000 ] - [ 0.0000044600000000, -0.0000196200000000, -0.0000184300000000 ] - [ -0.0009973800000000, 0.0014369500000000, -0.0001062000000000 ] - [ 0.0001947600000000, -0.0002537100000000, 0.0000693500000000 ] - [ 0.0001147100000000, 0.0000460700000000, -0.0000065200000000 ] - [ 0.0001697800000000, 0.0001775600000000, -0.0000985500000000 ] - [ 0.0000522900000000, 0.0001129300000000, 0.0000072600000000 ] - [ 0.0000293700000000, 0.0000874800000000, -0.0000539500000000 ] - [ 0.0005469500000000, -0.0001261100000000, 0.0000397200000000 ] - [ 0.0023191400000000, 0.0029506500000000, -0.0016904000000000 ] - [ 0.0004533900000000, 0.0001565100000000, -0.0000156600000000 ] - [ -0.0000934300000000, 0.0000401000000000, 0.0000074700000000 ] - [ 0.0036285200000000, 0.0001008900000000, 0.0004476800000000 ] - [ 0.0022829200000000, 0.0005480500000000, 0.0012352300000000 ] - [ 0.0001610900000000, -0.0000492700000000, -0.0000545900000000 ] - [ 0.0000117700000000, -0.0001320800000000, -0.0000182300000000 ] - [ 0.0000243900000000, -0.0001492300000000, -0.0000035600000000 ] - [ 0.0000890200000000, 0.0000190100000000, 0.0001246100000000 ] - [ 0.0000408900000000, -0.0000142600000000, -0.0001145100000000 ] - [ 0.0000032300000000, -0.0002201500000000, 0.0001600300000000 ] - [ 0.0000308400000000, 0.0000039900000000, 0.0000182100000000 ] - [ 0.0000604600000000, 0.0003229800000000, 0.0000353400000000 ] - [ 0.0032702600000000, 0.0003286500000000, 0.0008291900000000 ] - [ 0.0031290000000000, -0.0028914000000000, -0.0013515700000000 ] - [ 0.0002982800000000, 0.0002609000000000, 0.0000806900000000 ] - [ 0.0023523000000000, 0.0019757800000000, 0.0036979900000000 ] - [ 0.0001743200000000, 0.0003078500000000, 0.0001754700000000 ] - [ -0.0001548400000000, 0.0003801700000000, 0.0000376800000000 ] - [ -0.0007427200000000, -0.0003570500000000, -0.0000179200000000 ] - [ 0.0020160000000000, -0.0006547700000000, 0.0015085900000000 ] - [ -0.0004417800000000, -0.0003800900000000, -0.0000554300000000 ] - [ -0.0000381400000000, -0.0005708500000000, -0.0000634900000000 ] - [ -0.0019757300000000, -0.0000038100000000, 0.0001690700000000 ] - [ 0.0093708800000000, -0.0016604100000000, -0.0037144900000000 ] - [ -0.0001581900000000, -0.0004155600000000, 0.0001505600000000 ] - [ 0.0003081200000000, -0.0004663500000000, 0.0001445600000000 ] - [ 0.0002743100000000, 0.0003322800000000, 0.0005982400000000 ] - [ -0.0003609400000000, -0.0004865700000000, -0.0002137100000000 ] - [ 0.0001017300000000, -0.0004277100000000, -0.0000339400000000 ] - [ -0.0002413300000000, -0.0002626000000000, -0.0001016200000000 ] - [ 0.0000887000000000, 0.0007358200000000, -0.0000378300000000 ] - [ -0.0002862700000000, 0.0002691100000000, -0.0001675300000000 ] - [ 0.0025974200000000, 0.0031538600000000, 0.0019166600000000 ] - [ -0.0021034100000000, 0.0004376400000000, -0.0002477000000000 ] - [ -0.0001975400000000, 0.0004310400000000, 0.0001631900000000 ] - [ 0.0003768100000000, -0.0000385600000000, -0.0005841600000000 ] - [ -0.0001053600000000, 0.0002407400000000, 0.0000918100000000 ] - [ 0.0002219500000000, 0.0004590500000000, 0.0001515400000000 ] - [ -0.0007049700000000, 0.0004017100000000, -0.0001033400000000 ] - [ 0.0010586800000000, 0.0002808200000000, 0.0000104300000000 ] - [ -0.0006918700000000, 0.0002656400000000, -0.0000757700000000 ] - [ 0.0003770200000000, 0.0003567400000000, -0.0003536500000000 ] - [ 0.0005936700000000, 0.0002873800000000, 0.0000569100000000 ] - [ 0.0001039600000000, 0.0003502800000000, 0.0000427000000000 ] - [ 0.0013202000000000, 0.0005786000000000, -0.0001645800000000 ] - [ -0.0002065700000000, 0.0003648200000000, 0.0000092900000000 ] - [ 0.0024138600000000, 0.0011894100000000, 0.0004914100000000 ] - [ -0.0001263700000000, -0.0003815200000000, 0.0001014300000000 ] - [ 0.0014428000000000, -0.0004658400000000, 0.0003723300000000 ] - [ -0.0001494800000000, -0.0003412800000000, -0.0000075600000000 ]- atom: 49 displacement: [ -0.0099999749786687, 0.0000000000000000, -0.0000223702033843 ] forces: - [ 0.0000950400000000, 0.0003651400000000, -0.0004328800000000 ] - [ 0.0000810400000000, 0.0001770700000000, 0.0001372300000000 ] - [ -0.0000658400000000, 0.0003379800000000, -0.0001471000000000 ] - [ -0.0000687200000000, 0.0003634600000000, -0.0001441400000000 ] - [ 0.0001706600000000, 0.0000695000000000, 0.0000788900000000 ] - [ 0.0002275800000000, 0.0006408800000000, 0.0002440300000000 ] - [ 0.0002860100000000, 0.0005363500000000, 0.0000209400000000 ] - [ 0.0001692500000000, 0.0000514700000000, 0.0002794500000000 ] - [ 0.0000961900000000, -0.0003325400000000, 0.0001645200000000 ] - [ 0.0000849000000000, -0.0002789300000000, 0.0001346700000000 ] - [ 0.0000877100000000, -0.0003469900000000, 0.0004492000000000 ] - [ 0.0001451900000000, -0.0002992100000000, -0.0001983000000000 ] - [ 0.0000232200000000, -0.0004569500000000, -0.0000380900000000 ] - [ 0.0001471300000000, -0.0001476900000000, -0.0003498100000000 ] - [ -0.0000251400000000, -0.0000513300000000, 0.0000187600000000 ] - [ -0.0000798900000000, -0.0007089100000000, -0.0003021100000000 ] - [ 0.0003089000000000, 0.0000715700000000, -0.0001243200000000 ] - [ -0.0001492200000000, 0.0002766200000000, -0.0001682800000000 ] - [ -0.0005037500000000, -0.0019198300000000, 0.0010961900000000 ] - [ -0.0003045500000000, 0.0003742200000000, -0.0002989000000000 ] - [ 0.0000480400000000, 0.0000014600000000, -0.0009683100000000 ] - [ -0.0005844800000000, -0.0002725600000000, 0.0001936100000000 ] - [ -0.0001513600000000, -0.0002937700000000, -0.0001207500000000 ] - [ -0.0003670500000000, -0.0002314200000000, 0.0000714000000000 ] - [ 0.0001669100000000, -0.0002043200000000, 0.0000211400000000 ] - [ 0.0004908900000000, -0.0004756100000000, -0.0003092300000000 ] - [ 0.0000586500000000, -0.0003052800000000, -0.0000688300000000 ] - [ 0.0005454800000000, -0.0001427100000000, -0.0000879100000000 ] - [ 0.0001770600000000, 0.0002351200000000, 0.0000263300000000 ] - [ 0.0003668500000000, 0.0000689700000000, -0.0000862000000000 ] - [ -0.0000261000000000, 0.0001840900000000, 0.0001788700000000 ] - [ -0.0006631500000000, 0.0024060700000000, -0.0010596600000000 ] - [ -0.0013450900000000, 0.0026117800000000, 0.0035330900000000 ] - [ -0.0005259200000000, 0.0001525100000000, -0.0000154100000000 ] - [ -0.0001198300000000, 0.0001048600000000, 0.0000110500000000 ] - [ -0.0003534900000000, 0.0002611700000000, 0.0000687800000000 ] - [ -0.0001974200000000, -0.0001939000000000, -0.0000837400000000 ] - [ 0.0010578700000000, -0.0007975000000000, 0.0016186300000000 ] - [ -0.0000359000000000, -0.0003274100000000, 0.0001025600000000 ] - [ 0.0001735500000000, -0.0003182700000000, 0.0001838300000000 ] - [ 0.0002144600000000, -0.0002936700000000, 0.0002021900000000 ] - [ -0.0001814000000000, -0.0003131000000000, -0.0001873500000000 ] - [ 0.0002083100000000, -0.0003062800000000, -0.0002651900000000 ] - [ -0.0003998800000000, -0.0002611900000000, -0.0000498800000000 ] - [ 0.0000695500000000, -0.0001035100000000, -0.0000072400000000 ] - [ 0.0004786900000000, 0.0000146600000000, -0.0000227800000000 ] - [ 0.0001483100000000, -0.0001111600000000, -0.0000069700000000 ] - [ 0.0003021100000000, -0.0000860400000000, 0.0000008600000000 ] - [ 0.0328173300000000, 0.0032029200000000, -0.0001135500000000 ] - [ -0.0005772100000000, -0.0003292200000000, 0.0002751800000000 ] - [ 0.0002231200000000, -0.0003319000000000, 0.0002902800000000 ] - [ -0.0001057500000000, -0.0002619900000000, 0.0002043800000000 ] - [ -0.0001469300000000, -0.0002303700000000, -0.0002189400000000 ] - [ 0.0001282800000000, -0.0003717000000000, -0.0004215900000000 ] - [ -0.0001468100000000, -0.0002436200000000, -0.0002281100000000 ] - [ 0.0001278400000000, -0.0000779100000000, -0.0001767200000000 ] - [ -0.0001421400000000, 0.0002302200000000, -0.0002222200000000 ] - [ 0.0001893000000000, 0.0002101000000000, -0.0002063600000000 ] - [ -0.0008833300000000, -0.0000075200000000, -0.0003258200000000 ] - [ 0.0008786100000000, 0.0008347700000000, 0.0000091100000000 ] - [ 0.0004359600000000, 0.0002334500000000, 0.0002840900000000 ] - [ -0.0001427900000000, 0.0002612200000000, 0.0001875500000000 ] - [ 0.0001278600000000, 0.0002049900000000, 0.0001985400000000 ] - [ -0.0000889000000000, 0.0002610900000000, 0.0001953900000000 ] - [ -0.0000953800000000, 0.0002381100000000, -0.0000247500000000 ] - [ -0.0003014700000000, 0.0000373700000000, -0.0000073600000000 ] - [ 0.0002196500000000, 0.0001827200000000, -0.0001904700000000 ] - [ -0.0003835900000000, 0.0000736900000000, -0.0000062400000000 ] - [ -0.0005763300000000, 0.0019261200000000, -0.0007088800000000 ] - [ -0.0004413200000000, -0.0001466200000000, 0.0000200800000000 ] - [ 0.0005557700000000, -0.0015923400000000, 0.0001061100000000 ] - [ -0.0006344800000000, 0.0000898900000000, -0.0000693300000000 ] - [ -0.0000544500000000, 0.0001622400000000, -0.0000434100000000 ] - [ -0.0001050800000000, 0.0000316300000000, 0.0000484500000000 ] - [ 0.0000086200000000, 0.0000958900000000, -0.0000581300000000 ] - [ 0.0000360800000000, 0.0001218700000000, 0.0000038200000000 ] - [ -0.0001090300000000, 0.0002894600000000, -0.0000407300000000 ] - [ -0.0019081100000000, -0.0028315800000000, 0.0017139200000000 ] - [ -0.0000173700000000, 0.0000100100000000, 0.0000135000000000 ] - [ 0.0005318200000000, 0.0001265300000000, -0.0000096400000000 ] - [ -0.0034687900000000, -0.0003088800000000, -0.0004889800000000 ] - [ -0.0022270800000000, -0.0007669100000000, -0.0013019100000000 ] - [ -0.0001003400000000, -0.0001581600000000, 0.0000029800000000 ] - [ 0.0000528600000000, -0.0000762200000000, -0.0000331600000000 ] - [ -0.0000898000000000, -0.0000597900000000, 0.0000556200000000 ] - [ -0.0001501900000000, -0.0002283800000000, -0.0000730100000000 ] - [ -0.0001057500000000, -0.0001949600000000, 0.0001654000000000 ] - [ -0.0000640000000000, 0.0000111900000000, -0.0001085900000000 ] - [ -0.0000960600000000, 0.0002059200000000, 0.0000328200000000 ] - [ -0.0001220800000000, -0.0001142700000000, 0.0000153100000000 ] - [ -0.0033189200000000, -0.0001185700000000, -0.0007744500000000 ] - [ -0.0032327800000000, 0.0031406400000000, 0.0014199000000000 ] - [ -0.0002000300000000, 0.0003530800000000, 0.0001952100000000 ] - [ -0.0022886500000000, -0.0013929400000000, -0.0034802800000000 ] - [ -0.0000763700000000, 0.0003080600000000, 0.0001019900000000 ] - [ 0.0002546400000000, 0.0002364600000000, 0.0002397300000000 ] - [ 0.0001910100000000, -0.0003716600000000, -0.0000905600000000 ] - [ -0.0025603600000000, -0.0000481000000000, -0.0016454600000000 ] - [ -0.0001095700000000, -0.0003489600000000, -0.0000548200000000 ] - [ -0.0005141000000000, -0.0001650700000000, -0.0000493800000000 ] - [ 0.0021066600000000, -0.0007304400000000, 0.0001116200000000 ] - [ -0.0096565100000000, 0.0010602000000000, 0.0042285200000000 ] - [ 0.0003009100000000, -0.0003154500000000, 0.0001337400000000 ] - [ -0.0001711200000000, -0.0002682000000000, 0.0001433600000000 ] - [ -0.0004102900000000, -0.0010624800000000, -0.0008882300000000 ] - [ 0.0002186500000000, -0.0002424200000000, -0.0000703800000000 ] - [ -0.0002370000000000, -0.0002999100000000, -0.0002517000000000 ] - [ 0.0000994800000000, -0.0004688200000000, -0.0001837200000000 ] - [ -0.0002255700000000, -0.0000101600000000, -0.0002402700000000 ] - [ 0.0001447400000000, 0.0004613800000000, -0.0001154000000000 ] - [ -0.0026591900000000, -0.0022769700000000, -0.0020917900000000 ] - [ 0.0019750400000000, 0.0002980400000000, -0.0000308000000000 ] - [ 0.0003408000000000, 0.0003007800000000, 0.0001210900000000 ] - [ -0.0002432000000000, 0.0007703000000000, 0.0008679600000000 ] - [ 0.0002464100000000, 0.0004882500000000, 0.0001912300000000 ] - [ -0.0000874800000000, 0.0002711100000000, 0.0001289100000000 ] - [ 0.0001529400000000, 0.0003286900000000, -0.0000088300000000 ] - [ -0.0016140400000000, 0.0004487400000000, -0.0001128100000000 ] - [ 0.0001422400000000, 0.0004585000000000, -0.0000367400000000 ] - [ -0.0009275900000000, 0.0003684900000000, 0.0002393000000000 ] - [ -0.0000431300000000, 0.0004403300000000, 0.0000522300000000 ] - [ 0.0004481500000000, 0.0003784500000000, 0.0000674300000000 ] - [ -0.0007703900000000, 0.0001493700000000, 0.0002659900000000 ] - [ 0.0007587500000000, 0.0003652400000000, 0.0000976800000000 ] - [ -0.0018560300000000, -0.0019459700000000, -0.0003941300000000 ] - [ 0.0006781300000000, -0.0003433100000000, 0.0000111200000000 ] - [ -0.0008886800000000, -0.0002619200000000, -0.0002556300000000 ] - [ 0.0007025400000000, -0.0003886800000000, 0.0001209100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000653000000000, 0.0007225100000000, -0.0000438100000000 ] - [ -0.0001148500000000, 0.0006492000000000, -0.0000616800000000 ] - [ 0.0001705700000000, 0.0000346300000000, -0.0002563200000000 ] - [ -0.0002680600000000, 0.0001273000000000, -0.0002561800000000 ] - [ 0.0004991000000000, 0.0005313700000000, 0.0002182700000000 ] - [ -0.0004212500000000, 0.0004365200000000, 0.0001267100000000 ] - [ -0.0001838300000000, -0.0000526500000000, 0.0002503100000000 ] - [ 0.0002120300000000, 0.0000441400000000, 0.0001441500000000 ] - [ 0.0002002900000000, -0.0004541200000000, 0.0001409400000000 ] - [ -0.0000384900000000, -0.0004325600000000, 0.0001566500000000 ] - [ 0.0000364600000000, -0.0000849000000000, -0.0001352900000000 ] - [ 0.0001525400000000, -0.0002143700000000, 0.0001250300000000 ] - [ 0.0001495600000000, -0.0000511700000000, -0.0000734200000000 ] - [ -0.0003385300000000, -0.0001132300000000, -0.0000139900000000 ] - [ -0.0000794500000000, -0.0007606500000000, -0.0002997800000000 ] - [ -0.0000506200000000, -0.0004980700000000, -0.0001644700000000 ] - [ -0.0015477400000000, 0.0022342500000000, 0.0000791500000000 ] - [ 0.0000762700000000, 0.0003113300000000, -0.0001353100000000 ] - [ 0.0017233700000000, 0.0033307900000000, -0.0020816700000000 ] - [ -0.0001172900000000, 0.0003197800000000, -0.0001854500000000 ] - [ -0.0006870500000000, -0.0012307500000000, 0.0002032900000000 ] - [ -0.0002595400000000, -0.0003671400000000, 0.0000809300000000 ] - [ -0.0002113400000000, 0.0003390100000000, -0.0001644000000000 ] - [ -0.0002048500000000, -0.0001190000000000, -0.0000134800000000 ] - [ 0.0001836600000000, -0.0002757800000000, -0.0000138700000000 ] - [ 0.0003333900000000, -0.0001187900000000, 0.0001104700000000 ] - [ 0.0004098700000000, -0.0000988700000000, 0.0001198600000000 ] - [ 0.0000932100000000, -0.0000119900000000, 0.0003251200000000 ] - [ 0.0001597900000000, 0.0002763500000000, -0.0000501300000000 ] - [ 0.0012962600000000, 0.0020517400000000, -0.0000908600000000 ] - [ 0.0004164000000000, 0.0001861000000000, -0.0001314000000000 ] - [ -0.0021620200000000, 0.0021851200000000, -0.0008960300000000 ] - [ -0.0021625900000000, 0.0011234100000000, 0.0032671700000000 ] - [ -0.0001907900000000, 0.0001041200000000, -0.0000602800000000 ] - [ -0.0003156400000000, 0.0008003000000000, -0.0000087000000000 ] - [ -0.0002427800000000, 0.0003570300000000, 0.0000336600000000 ] - [ 0.0001460000000000, -0.0005115200000000, 0.0002282300000000 ] - [ 0.0002409300000000, -0.0009412500000000, 0.0004290200000000 ] - [ 0.0000286700000000, -0.0001638600000000, 0.0001236900000000 ] - [ -0.0000249600000000, 0.0001120900000000, 0.0000266500000000 ] - [ -0.0000399900000000, -0.0001474300000000, -0.0000078100000000 ] - [ 0.0000527400000000, -0.0003159600000000, -0.0001288700000000 ] - [ -0.0001746200000000, -0.0002194100000000, 0.0000451000000000 ] - [ -0.0000652900000000, -0.0002857600000000, -0.0000754000000000 ] - [ 0.0001779900000000, -0.0002051200000000, 0.0000041100000000 ] - [ -0.0007832800000000, -0.0005475400000000, -0.0007893700000000 ] - [ 0.0002022200000000, 0.0000357900000000, 0.0000223600000000 ] - [ 0.0004226500000000, 0.0002824800000000, 0.0001611900000000 ] - [ -0.0035792100000000, -0.0335093600000000, -0.0061913500000000 ] - [ 0.0001066400000000, -0.0004385700000000, 0.0000484300000000 ] - [ 0.0001093500000000, 0.0004257800000000, 0.0002472500000000 ] - [ 0.0000397900000000, -0.0000625400000000, 0.0002764600000000 ] - [ -0.0000212400000000, -0.0002270500000000, -0.0002643800000000 ] - [ 0.0001447600000000, 0.0003425600000000, 0.0022807400000000 ] - [ -0.0000073200000000, -0.0002275500000000, -0.0002197100000000 ] - [ -0.0001498000000000, 0.0003392600000000, -0.0004506000000000 ] - [ -0.0000072600000000, 0.0001993400000000, -0.0002505600000000 ] - [ 0.0000131700000000, 0.0004082900000000, -0.0002922600000000 ] - [ 0.0002336900000000, 0.0002532700000000, -0.0001446800000000 ] - [ -0.0006207100000000, 0.0021151300000000, 0.0018344900000000 ] - [ 0.0000101800000000, -0.0003796100000000, 0.0003924200000000 ] - [ 0.0000388900000000, 0.0000630700000000, 0.0003311000000000 ] - [ -0.0000182800000000, 0.0006714600000000, 0.0002303900000000 ] - [ 0.0000383300000000, 0.0003868000000000, 0.0001933500000000 ] - [ -0.0003181000000000, 0.0003424200000000, 0.0001601900000000 ] - [ -0.0001515700000000, 0.0001209200000000, 0.0000306100000000 ] - [ 0.0003175600000000, 0.0001543500000000, -0.0004551700000000 ] - [ -0.0001855300000000, 0.0000615400000000, 0.0000049900000000 ] - [ -0.0019910600000000, 0.0031085000000000, -0.0016826400000000 ] - [ -0.0001328500000000, -0.0001490300000000, 0.0000053500000000 ] - [ -0.0008185600000000, 0.0013251700000000, -0.0000378900000000 ] - [ -0.0002337500000000, -0.0000101000000000, -0.0000372000000000 ] - [ -0.0002795700000000, -0.0001866300000000, 0.0001919500000000 ] - [ 0.0002785800000000, -0.0000757600000000, 0.0000656200000000 ] - [ 0.0000644500000000, 0.0003046000000000, -0.0000482000000000 ] - [ 0.0000076700000000, 0.0002570700000000, -0.0000649400000000 ] - [ 0.0002421300000000, -0.0001564300000000, 0.0000075400000000 ] - [ 0.0037956500000000, 0.0022155200000000, -0.0021606500000000 ] - [ 0.0003066200000000, 0.0003084100000000, -0.0000631200000000 ] - [ 0.0000761700000000, 0.0004582300000000, 0.0000054000000000 ] - [ -0.0001307800000000, -0.0008198000000000, -0.0003799600000000 ] - [ -0.0008237400000000, -0.0006364000000000, -0.0006099700000000 ] - [ -0.0003196600000000, 0.0003307500000000, -0.0000056900000000 ] - [ 0.0001932900000000, 0.0000717900000000, -0.0000219000000000 ] - [ -0.0003658800000000, -0.0001608900000000, 0.0001069200000000 ] - [ 0.0002259900000000, -0.0001010400000000, 0.0001928300000000 ] - [ 0.0001307600000000, 0.0000407800000000, -0.0001278600000000 ] - [ -0.0001018800000000, 0.0000299100000000, -0.0001023100000000 ] - [ -0.0003661600000000, 0.0003273700000000, 0.0000217200000000 ] - [ 0.0002202800000000, 0.0003512900000000, 0.0000121700000000 ] - [ 0.0041114500000000, 0.0005114200000000, 0.0011030000000000 ] - [ -0.0004790600000000, 0.0005623400000000, 0.0002267300000000 ] - [ -0.0000055100000000, 0.0001769000000000, 0.0000816100000000 ] - [ 0.0021202200000000, 0.0002913800000000, 0.0025408700000000 ] - [ 0.0000481600000000, 0.0004480600000000, 0.0001689900000000 ] - [ 0.0000200700000000, 0.0008824500000000, 0.0001160500000000 ] - [ -0.0003099500000000, -0.0001860000000000, 0.0001029100000000 ] - [ -0.0000296800000000, 0.0024296500000000, -0.0012514400000000 ] - [ -0.0003049500000000, -0.0005353000000000, -0.0000894500000000 ] - [ -0.0003857900000000, -0.0019175600000000, -0.0004157800000000 ] - [ -0.0007203900000000, 0.0007534600000000, 0.0006707200000000 ] - [ -0.0019661400000000, 0.0025224200000000, 0.0014918400000000 ] - [ 0.0003885600000000, -0.0007035600000000, 0.0001555200000000 ] - [ -0.0000316800000000, -0.0013991900000000, 0.0007471100000000 ] - [ 0.0006148400000000, -0.0005114800000000, -0.0012121200000000 ] - [ -0.0004067100000000, -0.0002460400000000, -0.0001771600000000 ] - [ -0.0001274200000000, -0.0009102000000000, -0.0000515600000000 ] - [ 0.0000046400000000, -0.0004969700000000, -0.0001596600000000 ] - [ 0.0001581600000000, -0.0011612100000000, 0.0005033700000000 ] - [ -0.0004168500000000, 0.0002776500000000, -0.0001595700000000 ] - [ 0.0018094000000000, 0.0057157700000000, 0.0024637000000000 ] - [ 0.0001239700000000, 0.0004331700000000, -0.0001208300000000 ] - [ 0.0004289700000000, 0.0006381300000000, 0.0001150000000000 ] - [ -0.0003872000000000, 0.0011633000000000, -0.0009053000000000 ] - [ -0.0000238100000000, 0.0000205000000000, 0.0000651700000000 ] - [ 0.0001702000000000, -0.0003579200000000, 0.0000595400000000 ] - [ -0.0003626200000000, 0.0005921200000000, -0.0001057400000000 ] - [ -0.0001687400000000, 0.0007893700000000, 0.0012313600000000 ] - [ -0.0003889000000000, 0.0000753100000000, -0.0001006800000000 ] - [ 0.0000435000000000, -0.0008691800000000, -0.0006757100000000 ] - [ 0.0001921700000000, -0.0003001400000000, -0.0000225200000000 ] - [ 0.0002319700000000, 0.0002032500000000, 0.0000545500000000 ] - [ 0.0003369900000000, 0.0011283900000000, -0.0003680900000000 ] - [ 0.0001987100000000, 0.0005738800000000, -0.0001255700000000 ] - [ 0.0016456100000000, 0.0055087800000000, 0.0001676100000000 ] - [ 0.0002325300000000, -0.0001171200000000, 0.0001539100000000 ] - [ 0.0008068200000000, -0.0016502400000000, 0.0002764400000000 ] - [ 0.0002236800000000, -0.0005819200000000, 0.0001322000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000723400000000, -0.0000858800000000, -0.0002585800000000 ] - [ -0.0000247300000000, -0.0000120900000000, -0.0002416800000000 ] - [ -0.0003121300000000, 0.0006045000000000, -0.0000437200000000 ] - [ 0.0001319500000000, 0.0005110700000000, -0.0000437600000000 ] - [ -0.0003623300000000, 0.0001018500000000, 0.0000828600000000 ] - [ 0.0005627900000000, 0.0001958900000000, 0.0001749200000000 ] - [ 0.0003225900000000, 0.0006898700000000, 0.0000511700000000 ] - [ -0.0000733500000000, 0.0005950200000000, 0.0001557000000000 ] - [ -0.0000624700000000, -0.0001835600000000, 0.0001605800000000 ] - [ 0.0001781400000000, -0.0002051600000000, 0.0001449100000000 ] - [ 0.0001039300000000, -0.0005523900000000, 0.0004358300000000 ] - [ -0.0000151500000000, -0.0004237700000000, 0.0001791900000000 ] - [ -0.0002887900000000, -0.0005889400000000, -0.0002284800000000 ] - [ 0.0002002800000000, -0.0005276400000000, -0.0002877200000000 ] - [ -0.0000589800000000, 0.0001230200000000, -0.0000021300000000 ] - [ -0.0000879000000000, -0.0001353500000000, -0.0001359300000000 ] - [ 0.0014760500000000, -0.0016421300000000, -0.0003624800000000 ] - [ -0.0001716200000000, 0.0003055500000000, -0.0001437600000000 ] - [ -0.0017731700000000, -0.0026680800000000, 0.0017668500000000 ] - [ 0.0000241300000000, 0.0002957400000000, -0.0000922500000000 ] - [ 0.0001564700000000, 0.0007585600000000, -0.0001626900000000 ] - [ -0.0002624700000000, -0.0001019100000000, -0.0000345100000000 ] - [ -0.0003130800000000, -0.0008123300000000, 0.0002141900000000 ] - [ -0.0003189600000000, -0.0003520500000000, 0.0000613500000000 ] - [ 0.0003411100000000, -0.0001938000000000, -0.0000338100000000 ] - [ 0.0001899300000000, -0.0003489100000000, -0.0001590300000000 ] - [ 0.0001151200000000, -0.0003715400000000, -0.0001680000000000 ] - [ 0.0004286000000000, -0.0004595400000000, -0.0003721900000000 ] - [ 0.0003653700000000, 0.0001930700000000, 0.0000022300000000 ] - [ -0.0007885200000000, -0.0016077500000000, 0.0000439200000000 ] - [ 0.0001077100000000, 0.0002827900000000, 0.0000833900000000 ] - [ 0.0026422900000000, -0.0016931600000000, 0.0008327700000000 ] - [ 0.0016507100000000, -0.0006475500000000, -0.0032387600000000 ] - [ -0.0003323700000000, 0.0003665900000000, 0.0001090100000000 ] - [ -0.0002086900000000, -0.0003344700000000, 0.0000565300000000 ] - [ -0.0002810600000000, 0.0001112200000000, 0.0000138100000000 ] - [ -0.0000508000000000, -0.0001051000000000, 0.0000506300000000 ] - [ -0.0001518300000000, 0.0003304800000000, -0.0001589500000000 ] - [ 0.0000666900000000, -0.0004542900000000, 0.0001559000000000 ] - [ 0.0001195300000000, -0.0007321600000000, 0.0002542900000000 ] - [ -0.0000553600000000, -0.0004684900000000, -0.0002710500000000 ] - [ -0.0001474800000000, -0.0003008300000000, -0.0001497400000000 ] - [ 0.0000794500000000, -0.0003996100000000, -0.0003239700000000 ] - [ -0.0000268000000000, -0.0003325100000000, -0.0002051800000000 ] - [ 0.0002570500000000, 0.0000413900000000, -0.0000053200000000 ] - [ 0.0012238000000000, 0.0003864900000000, 0.0007946100000000 ] - [ 0.0002324900000000, -0.0002006600000000, -0.0000238500000000 ] - [ 0.0000094100000000, -0.0004502700000000, -0.0001647900000000 ] - [ 0.0035541800000000, 0.0334527100000000, 0.0067382500000000 ] - [ -0.0000628700000000, -0.0000512200000000, 0.0003788200000000 ] - [ -0.0000698100000000, -0.0009233600000000, 0.0001781500000000 ] - [ 0.0000013500000000, -0.0004309800000000, 0.0001484200000000 ] - [ -0.0000194800000000, -0.0002647500000000, -0.0001618000000000 ] - [ -0.0001893500000000, -0.0008409700000000, -0.0027446800000000 ] - [ -0.0000330800000000, -0.0002651900000000, -0.0002063500000000 ] - [ 0.0001099100000000, -0.0008442800000000, 0.0000279800000000 ] - [ -0.0000326500000000, 0.0002928500000000, -0.0001742800000000 ] - [ -0.0000539800000000, 0.0000839700000000, -0.0001313100000000 ] - [ -0.0002721700000000, 0.0002362000000000, -0.0002828700000000 ] - [ 0.0005712400000000, -0.0016014200000000, -0.0022264600000000 ] - [ 0.0000293900000000, 0.0008751100000000, 0.0000321900000000 ] - [ 0.0000025600000000, 0.0004294600000000, 0.0000946100000000 ] - [ 0.0000591300000000, -0.0001828000000000, 0.0001967500000000 ] - [ 0.0000034000000000, 0.0001035900000000, 0.0002332400000000 ] - [ -0.0001143400000000, -0.0001790100000000, -0.0001613800000000 ] - [ -0.0002829400000000, 0.0000431300000000, -0.0000295700000000 ] - [ -0.0007582600000000, 0.0000072300000000, 0.0004620100000000 ] - [ -0.0002483600000000, 0.0001023100000000, -0.0000037800000000 ] - [ 0.0015912900000000, -0.0033324100000000, 0.0017149800000000 ] - [ -0.0003011100000000, -0.0000143900000000, -0.0000038100000000 ] - [ 0.0003831500000000, -0.0014928000000000, 0.0000388100000000 ] - [ -0.0001975500000000, -0.0001562600000000, 0.0000401700000000 ] - [ 0.0003456400000000, 0.0003991700000000, -0.0002433400000000 ] - [ -0.0002151000000000, 0.0002877500000000, -0.0001163700000000 ] - [ -0.0000001000000000, -0.0000963100000000, -0.0000008000000000 ] - [ 0.0000572500000000, -0.0000485700000000, 0.0000157100000000 ] - [ 0.0001920700000000, 0.0003207600000000, -0.0000097700000000 ] - [ -0.0034155700000000, -0.0020835300000000, 0.0021874600000000 ] - [ 0.0001288900000000, -0.0001455300000000, 0.0000613700000000 ] - [ 0.0003574200000000, -0.0002985600000000, -0.0000072900000000 ] - [ 0.0001846300000000, 0.0006083600000000, 0.0003280000000000 ] - [ 0.0009043800000000, 0.0004329900000000, 0.0005705800000000 ] - [ 0.0003868800000000, -0.0005439500000000, -0.0000432100000000 ] - [ -0.0001306700000000, -0.0002842800000000, -0.0000268900000000 ] - [ 0.0003035700000000, -0.0000484400000000, -0.0000582400000000 ] - [ -0.0002916200000000, -0.0001077600000000, -0.0001442600000000 ] - [ -0.0001948700000000, -0.0002516600000000, 0.0001763100000000 ] - [ 0.0000368400000000, -0.0002421000000000, 0.0001520600000000 ] - [ 0.0003049000000000, -0.0001189900000000, 0.0000279900000000 ] - [ -0.0002867200000000, -0.0001417100000000, 0.0000376300000000 ] - [ -0.0041527700000000, -0.0002968300000000, -0.0010480900000000 ] - [ 0.0004405000000000, -0.0003757900000000, -0.0001880800000000 ] - [ 0.0001002900000000, 0.0004404100000000, 0.0001982100000000 ] - [ -0.0020338200000000, 0.0003387800000000, -0.0022646500000000 ] - [ 0.0000474000000000, 0.0001673600000000, 0.0001102600000000 ] - [ 0.0000740200000000, -0.0002708200000000, 0.0001626600000000 ] - [ -0.0002437200000000, -0.0005400100000000, -0.0002153300000000 ] - [ -0.0005321100000000, -0.0031393300000000, 0.0010432800000000 ] - [ -0.0002474200000000, -0.0001894200000000, -0.0000217000000000 ] - [ -0.0001653600000000, 0.0012069400000000, 0.0003104500000000 ] - [ 0.0008549500000000, -0.0014791800000000, -0.0003808500000000 ] - [ 0.0020411900000000, -0.0032632700000000, -0.0011846600000000 ] - [ -0.0002566500000000, -0.0000241600000000, 0.0001308600000000 ] - [ 0.0001680000000000, 0.0006788000000000, -0.0004702700000000 ] - [ -0.0007571400000000, -0.0002239100000000, 0.0009306600000000 ] - [ 0.0002730100000000, -0.0004851300000000, -0.0001091400000000 ] - [ -0.0000042400000000, 0.0001862900000000, -0.0002334400000000 ] - [ -0.0001396200000000, -0.0002301100000000, -0.0001253600000000 ] - [ -0.0002942200000000, 0.0019006600000000, -0.0007966500000000 ] - [ 0.0002844000000000, 0.0004500800000000, -0.0001261600000000 ] - [ -0.0017570700000000, -0.0048304400000000, -0.0026106600000000 ] - [ -0.0002734800000000, 0.0002949800000000, -0.0001670800000000 ] - [ -0.0002957300000000, 0.0000877700000000, 0.0001713800000000 ] - [ 0.0005282100000000, -0.0004479000000000, 0.0011944000000000 ] - [ 0.0001575900000000, 0.0007087400000000, 0.0002209300000000 ] - [ -0.0000368500000000, 0.0010928900000000, 0.0002263600000000 ] - [ -0.0001901700000000, 0.0001298000000000, -0.0000058200000000 ] - [ -0.0003808200000000, -0.0000762100000000, -0.0013444300000000 ] - [ -0.0001655000000000, 0.0006510300000000, -0.0000107700000000 ] - [ -0.0005950600000000, 0.0015973400000000, 0.0005660500000000 ] - [ 0.0003604500000000, 0.0010276700000000, 0.0001358300000000 ] - [ 0.0003199100000000, 0.0005218500000000, 0.0000572400000000 ] - [ 0.0002166100000000, -0.0004015800000000, 0.0004819000000000 ] - [ 0.0003508900000000, 0.0001497900000000, 0.0002382100000000 ] - [ -0.0011699500000000, -0.0067268500000000, -0.0002257200000000 ] - [ 0.0003187900000000, -0.0006107500000000, -0.0000426600000000 ] - [ -0.0002533300000000, 0.0009354800000000, -0.0001636000000000 ] - [ 0.0003262000000000, -0.0001405600000000, -0.0000208800000000 ]- atom: 49 displacement: [ -0.0000188321081260, 0.0000000000000000, 0.0099999822675695 ] forces: - [ 0.0002123500000000, 0.0004048200000000, 0.0000331300000000 ] - [ -0.0004672700000000, 0.0004096000000000, 0.0001291300000000 ] - [ 0.0000671200000000, 0.0002304700000000, -0.0001369200000000 ] - [ -0.0001936200000000, 0.0002596700000000, -0.0001512200000000 ] - [ 0.0002472300000000, 0.0003891600000000, 0.0004007800000000 ] - [ -0.0001475500000000, 0.0004245800000000, 0.0004849200000000 ] - [ 0.0001453700000000, 0.0002626600000000, 0.0003948500000000 ] - [ -0.0000644300000000, 0.0002950000000000, 0.0003041700000000 ] - [ 0.0001403000000000, -0.0003500900000000, 0.0000726800000000 ] - [ 0.0000144600000000, -0.0003341800000000, 0.0000785000000000 ] - [ 0.0001640300000000, -0.0002793700000000, -0.0003126200000000 ] - [ -0.0001259000000000, -0.0001643000000000, -0.0002746000000000 ] - [ -0.0001100800000000, -0.0001591600000000, -0.0002524000000000 ] - [ -0.0000403000000000, -0.0002124700000000, -0.0003574700000000 ] - [ -0.0000404400000000, -0.0005731600000000, -0.0003026300000000 ] - [ -0.0000971500000000, -0.0005499500000000, -0.0002512400000000 ] - [ -0.0006636900000000, 0.0010086300000000, -0.0001923300000000 ] - [ 0.0000067000000000, 0.0002863100000000, -0.0001920500000000 ] - [ -0.0011016200000000, -0.0013121900000000, -0.0004314300000000 ] - [ -0.0000673400000000, 0.0003679100000000, -0.0002750400000000 ] - [ 0.0001703100000000, 0.0000281000000000, 0.0019219000000000 ] - [ -0.0003291700000000, -0.0003054400000000, 0.0001459000000000 ] - [ -0.0002711300000000, -0.0000206200000000, 0.0001462400000000 ] - [ -0.0002505700000000, -0.0001910900000000, 0.0000564300000000 ] - [ 0.0002034000000000, -0.0002654400000000, 0.0000311700000000 ] - [ 0.0001313500000000, -0.0001094100000000, 0.0004390800000000 ] - [ 0.0002952300000000, -0.0001342100000000, 0.0001373200000000 ] - [ 0.0000980000000000, -0.0001216300000000, 0.0004143900000000 ] - [ 0.0002276600000000, 0.0002425400000000, -0.0000760400000000 ] - [ 0.0007241500000000, 0.0008530800000000, -0.0001645200000000 ] - [ 0.0003223600000000, 0.0002577600000000, -0.0001496300000000 ] - [ 0.0013732900000000, -0.0006486900000000, -0.0006764300000000 ] - [ -0.0031206600000000, 0.0034924000000000, 0.0047346500000000 ] - [ -0.0002149500000000, 0.0001565200000000, -0.0001177300000000 ] - [ -0.0003328900000000, 0.0002298000000000, -0.0000593500000000 ] - [ -0.0001995000000000, 0.0002876900000000, -0.0000093100000000 ] - [ 0.0001306200000000, -0.0004204600000000, 0.0002528100000000 ] - [ 0.0003127300000000, -0.0004377800000000, 0.0006686600000000 ] - [ 0.0000388600000000, -0.0002479700000000, 0.0001803800000000 ] - [ 0.0000064000000000, -0.0001500600000000, 0.0001541400000000 ] - [ 0.0000827300000000, -0.0002526300000000, 0.0004503500000000 ] - [ 0.0000075600000000, -0.0003190500000000, -0.0000816300000000 ] - [ -0.0000410300000000, -0.0003368700000000, 0.0002779400000000 ] - [ -0.0000864300000000, -0.0002626700000000, 0.0000251600000000 ] - [ 0.0001137200000000, -0.0001368900000000, 0.0000195100000000 ] - [ 0.0020361400000000, 0.0002726900000000, 0.0026489000000000 ] - [ 0.0001649600000000, -0.0000573700000000, 0.0000045200000000 ] - [ 0.0002344300000000, -0.0000667300000000, 0.0000918800000000 ] - [ 0.0003340800000000, -0.0067831500000000, -0.0231405400000000 ] - [ -0.0000463300000000, -0.0004109300000000, 0.0000015800000000 ] - [ -0.0000585300000000, -0.0002110500000000, -0.0000176600000000 ] - [ 0.0000268900000000, -0.0001820000000000, 0.0001804500000000 ] - [ -0.0000044300000000, -0.0002394700000000, -0.0002979100000000 ] - [ -0.0000539400000000, -0.0000060200000000, 0.0004183100000000 ] - [ -0.0000134100000000, -0.0001947800000000, -0.0002980300000000 ] - [ 0.0001936900000000, -0.0027402900000000, 0.0004087200000000 ] - [ -0.0000093800000000, 0.0002077900000000, -0.0001919500000000 ] - [ -0.0000249200000000, 0.0001658000000000, -0.0001543100000000 ] - [ 0.0000942200000000, 0.0003138600000000, -0.0000652400000000 ] - [ -0.0002456000000000, 0.0022927200000000, 0.0015653200000000 ] - [ -0.0000516300000000, 0.0000647600000000, 0.0006723300000000 ] - [ 0.0000446000000000, 0.0001279100000000, 0.0003405500000000 ] - [ 0.0000335100000000, 0.0002301500000000, 0.0005118000000000 ] - [ 0.0000365600000000, 0.0002660000000000, 0.0003008500000000 ] - [ -0.0001970900000000, 0.0003101400000000, 0.0000987600000000 ] - [ -0.0001431300000000, 0.0001084700000000, 0.0000289600000000 ] - [ -0.0015554600000000, -0.0004521400000000, 0.0016823700000000 ] - [ -0.0000960700000000, 0.0000898600000000, 0.0000314600000000 ] - [ 0.0003618300000000, -0.0018590700000000, -0.0000308600000000 ] - [ -0.0002636200000000, -0.0001602100000000, -0.0000020300000000 ] - [ -0.0007804600000000, 0.0011137400000000, -0.0002553900000000 ] - [ -0.0003249100000000, 0.0000408100000000, -0.0000796300000000 ] - [ -0.0001999500000000, -0.0000113100000000, 0.0002460600000000 ] - [ 0.0003428400000000, 0.0002042300000000, 0.0000807200000000 ] - [ -0.0001648000000000, 0.0000310200000000, 0.0000826900000000 ] - [ 0.0003137900000000, 0.0001061000000000, 0.0000824800000000 ] - [ 0.0002690200000000, -0.0000651500000000, 0.0000088000000000 ] - [ -0.0014242100000000, -0.0017525400000000, -0.0000726700000000 ] - [ 0.0002849800000000, 0.0001888200000000, -0.0000494400000000 ] - [ 0.0002568100000000, 0.0001862500000000, -0.0001784900000000 ] - [ 0.0002237300000000, -0.0004073100000000, -0.0004471900000000 ] - [ -0.0017138800000000, -0.0007278900000000, -0.0010398900000000 ] - [ 0.0000276900000000, -0.0000434200000000, -0.0001173400000000 ] - [ 0.0001208600000000, -0.0000794700000000, -0.0000797000000000 ] - [ -0.0002925400000000, -0.0000854600000000, 0.0000609900000000 ] - [ 0.0002761200000000, 0.0000508200000000, 0.0000924100000000 ] - [ -0.0002232400000000, -0.0001736400000000, 0.0000006500000000 ] - [ 0.0001606300000000, -0.0001649900000000, 0.0000529200000000 ] - [ -0.0000847600000000, 0.0000561700000000, 0.0000429100000000 ] - [ -0.0000209000000000, 0.0000000200000000, 0.0000395900000000 ] - [ 0.0027628500000000, 0.0003768700000000, 0.0008370500000000 ] - [ -0.0014630400000000, 0.0015559300000000, 0.0007734900000000 ] - [ -0.0000209300000000, 0.0002522100000000, 0.0000374000000000 ] - [ 0.0029566700000000, 0.0017894600000000, 0.0028939200000000 ] - [ -0.0000017100000000, 0.0003547800000000, 0.0001104900000000 ] - [ 0.0001118200000000, 0.0003492900000000, 0.0000649500000000 ] - [ -0.0002682900000000, -0.0003431800000000, 0.0001713300000000 ] - [ 0.0000757900000000, 0.0000582200000000, 0.0032136500000000 ] - [ -0.0002789700000000, -0.0004150000000000, 0.0000176100000000 ] - [ -0.0003370800000000, -0.0008119900000000, -0.0000154400000000 ] - [ -0.0005216800000000, 0.0002897300000000, 0.0004797400000000 ] - [ -0.0017471400000000, 0.0001932900000000, 0.0029238100000000 ] - [ 0.0001094600000000, -0.0004788400000000, 0.0001760000000000 ] - [ -0.0000177300000000, -0.0005895000000000, 0.0004751700000000 ] - [ 0.0001546400000000, -0.0011166100000000, -0.0014011800000000 ] - [ -0.0004564000000000, -0.0003354900000000, -0.0001155700000000 ] - [ 0.0004991900000000, 0.0000951400000000, -0.0005862300000000 ] - [ -0.0003356600000000, -0.0004342400000000, -0.0002358900000000 ] - [ 0.0000857500000000, 0.0005348300000000, 0.0001797900000000 ] - [ -0.0001348600000000, 0.0004265000000000, -0.0000966800000000 ] - [ 0.0004679800000000, 0.0021478600000000, 0.0020526300000000 ] - [ 0.0006449700000000, 0.0002690300000000, -0.0000778200000000 ] - [ 0.0003801300000000, 0.0005022700000000, 0.0001212300000000 ] - [ -0.0000629200000000, -0.0004084000000000, -0.0009403300000000 ] - [ 0.0002729400000000, 0.0002854600000000, 0.0000327000000000 ] - [ -0.0005252400000000, 0.0005578500000000, -0.0004056000000000 ] - [ -0.0003022900000000, 0.0005129700000000, -0.0001925500000000 ] - [ -0.0001908800000000, 0.0015080800000000, -0.0011834100000000 ] - [ -0.0003076400000000, 0.0001358000000000, -0.0002048500000000 ] - [ -0.0001293400000000, -0.0005732900000000, -0.0007642300000000 ] - [ 0.0002591500000000, 0.0002329000000000, -0.0002781400000000 ] - [ 0.0002517300000000, 0.0003361600000000, -0.0000458100000000 ] - [ 0.0007302600000000, 0.0004303200000000, -0.0021495100000000 ] - [ 0.0002484000000000, 0.0004656100000000, -0.0002428500000000 ] - [ 0.0008722100000000, 0.0015133000000000, 0.0019755600000000 ] - [ 0.0002931900000000, -0.0001722000000000, 0.0002559200000000 ] - [ 0.0005233500000000, -0.0001622300000000, 0.0011426300000000 ] - [ 0.0002869400000000, -0.0004775400000000, 0.0002527400000000 ]- atom: 49 displacement: [ 0.0000188321081260, 0.0000000000000000, -0.0099999822675695 ] forces: - [ -0.0003498500000000, 0.0002329000000000, -0.0003382500000000 ] - [ 0.0003296200000000, 0.0002273100000000, -0.0004331400000000 ] - [ -0.0002056100000000, 0.0004065100000000, -0.0001653200000000 ] - [ 0.0000546500000000, 0.0003774400000000, -0.0001508700000000 ] - [ -0.0001066500000000, 0.0002470300000000, -0.0001005900000000 ] - [ 0.0002847600000000, 0.0002126800000000, -0.0001852100000000 ] - [ -0.0000058400000000, 0.0003751700000000, -0.0000924900000000 ] - [ 0.0002027800000000, 0.0003432600000000, -0.0000029700000000 ] - [ -0.0000016500000000, -0.0002876500000000, 0.0002296000000000 ] - [ 0.0001242600000000, -0.0003037100000000, 0.0002239200000000 ] - [ -0.0000282700000000, -0.0003587400000000, 0.0006152000000000 ] - [ 0.0002670000000000, -0.0004740400000000, 0.0005796300000000 ] - [ -0.0000283600000000, -0.0004766800000000, -0.0000465500000000 ] - [ -0.0001003700000000, -0.0004240100000000, 0.0000581900000000 ] - [ -0.0000988900000000, -0.0000645100000000, 0.0000016500000000 ] - [ -0.0000412200000000, -0.0000862300000000, -0.0000491100000000 ] - [ 0.0005654300000000, -0.0003870900000000, -0.0000850500000000 ] - [ -0.0001020300000000, 0.0003305000000000, -0.0000861100000000 ] - [ 0.0010010400000000, 0.0019236400000000, 0.0001586500000000 ] - [ -0.0000278700000000, 0.0002490300000000, -0.0000028600000000 ] - [ -0.0006732000000000, -0.0004918100000000, -0.0018386900000000 ] - [ -0.0001952400000000, -0.0001636900000000, -0.0000989900000000 ] - [ -0.0002524200000000, -0.0004465900000000, -0.0000998600000000 ] - [ -0.0002738200000000, -0.0002783000000000, -0.0000090700000000 ] - [ 0.0003215100000000, -0.0002040900000000, -0.0000787300000000 ] - [ 0.0003938300000000, -0.0003605000000000, -0.0004889900000000 ] - [ 0.0002301100000000, -0.0003349600000000, -0.0001850500000000 ] - [ 0.0004258000000000, -0.0003460600000000, -0.0004619800000000 ] - [ 0.0002964800000000, 0.0002269100000000, 0.0000291100000000 ] - [ -0.0001977500000000, -0.0003792700000000, 0.0001176300000000 ] - [ 0.0002013800000000, 0.0002115500000000, 0.0001027700000000 ] - [ -0.0008402600000000, 0.0011127000000000, 0.0006347300000000 ] - [ 0.0026570300000000, -0.0030858500000000, -0.0047706000000000 ] - [ -0.0003103500000000, 0.0003128600000000, 0.0001661100000000 ] - [ -0.0001908800000000, 0.0002408900000000, 0.0001095100000000 ] - [ -0.0003254000000000, 0.0001817600000000, 0.0000574900000000 ] - [ -0.0000349100000000, -0.0001963300000000, 0.0000252000000000 ] - [ -0.0002221600000000, -0.0001789300000000, -0.0004020600000000 ] - [ 0.0000564400000000, -0.0003688600000000, 0.0000984300000000 ] - [ 0.0000880700000000, -0.0004652900000000, 0.0001238900000000 ] - [ -0.0001787300000000, -0.0003642500000000, -0.0007337500000000 ] - [ -0.0001029600000000, -0.0002978400000000, -0.0001971300000000 ] - [ -0.0000549300000000, -0.0002783500000000, -0.0005575400000000 ] - [ -0.0000086500000000, -0.0003544300000000, -0.0003048300000000 ] - [ 0.0003217300000000, -0.0000271400000000, -0.0000203300000000 ] - [ -0.0016282400000000, -0.0004450300000000, -0.0026804700000000 ] - [ 0.0002699100000000, -0.0001069300000000, -0.0000058800000000 ] - [ 0.0002015700000000, -0.0000957100000000, -0.0000923400000000 ] - [ -0.0002282800000000, 0.0061321600000000, 0.0239820100000000 ] - [ 0.0000864400000000, -0.0000801200000000, 0.0004251800000000 ] - [ 0.0000991600000000, -0.0002796700000000, 0.0004438300000000 ] - [ 0.0000133500000000, -0.0003098500000000, 0.0002454900000000 ] - [ -0.0000363300000000, -0.0002528800000000, -0.0001274700000000 ] - [ 0.0000135200000000, -0.0004840300000000, -0.0008338000000000 ] - [ -0.0000273700000000, -0.0002973100000000, -0.0001275400000000 ] - [ -0.0002382300000000, 0.0022845400000000, -0.0008444100000000 ] - [ -0.0000308300000000, 0.0002839300000000, -0.0002335700000000 ] - [ -0.0000152100000000, 0.0003266500000000, -0.0002724900000000 ] - [ -0.0001351600000000, 0.0001765400000000, -0.0003615700000000 ] - [ 0.0002007400000000, -0.0017705700000000, -0.0019744600000000 ] - [ 0.0000921000000000, 0.0004249500000000, -0.0002479600000000 ] - [ -0.0000038100000000, 0.0003642300000000, 0.0000853800000000 ] - [ 0.0000070100000000, 0.0002640400000000, -0.0000865700000000 ] - [ 0.0000039800000000, 0.0002260300000000, 0.0001253100000000 ] - [ -0.0002384200000000, -0.0001472500000000, -0.0000965800000000 ] - [ -0.0002922400000000, 0.0000557000000000, -0.0000274900000000 ] - [ 0.0011385100000000, 0.0006212900000000, -0.0016960700000000 ] - [ -0.0003396500000000, 0.0000744900000000, -0.0000298500000000 ] - [ -0.0007953500000000, 0.0016993600000000, 0.0000227900000000 ] - [ -0.0001708000000000, -0.0000040200000000, 0.0000041000000000 ] - [ 0.0003459900000000, -0.0012765900000000, 0.0002561000000000 ] - [ -0.0001087800000000, -0.0002051600000000, 0.0000821800000000 ] - [ 0.0002663500000000, 0.0002187500000000, -0.0002943000000000 ] - [ -0.0002790400000000, 0.0000032000000000, -0.0001296300000000 ] - [ 0.0002315200000000, 0.0001797200000000, -0.0001320400000000 ] - [ -0.0002523100000000, 0.0001036500000000, -0.0001320700000000 ] - [ 0.0001646600000000, 0.0002295500000000, -0.0000109800000000 ] - [ 0.0018639000000000, 0.0019205600000000, 0.0000487700000000 ] - [ 0.0001495700000000, -0.0000245700000000, 0.0000474000000000 ] - [ 0.0001762400000000, -0.0000216100000000, 0.0001760100000000 ] - [ -0.0001721100000000, 0.0001944700000000, 0.0003950000000000 ] - [ 0.0017747500000000, 0.0005174000000000, 0.0009918400000000 ] - [ 0.0000356600000000, -0.0001648800000000, 0.0000688200000000 ] - [ -0.0000558300000000, -0.0001298900000000, 0.0000313500000000 ] - [ 0.0002282700000000, -0.0001248900000000, -0.0000115900000000 ] - [ -0.0003425400000000, -0.0002618800000000, -0.0000427500000000 ] - [ 0.0001594600000000, -0.0000357600000000, 0.0000504100000000 ] - [ -0.0002268000000000, -0.0000443900000000, -0.0000025200000000 ] - [ 0.0000188700000000, 0.0001540500000000, 0.0000058200000000 ] - [ -0.0000429400000000, 0.0002112300000000, 0.0000091900000000 ] - [ -0.0028207800000000, -0.0001673000000000, -0.0007863200000000 ] - [ 0.0014068700000000, -0.0013532300000000, -0.0007278700000000 ] - [ 0.0001155600000000, 0.0003648200000000, 0.0002425300000000 ] - [ -0.0029106900000000, -0.0011979400000000, -0.0026472900000000 ] - [ 0.0000969000000000, 0.0002620600000000, 0.0001691100000000 ] - [ -0.0000169600000000, 0.0002696400000000, 0.0002161100000000 ] - [ -0.0002833500000000, -0.0003826000000000, -0.0002838500000000 ] - [ -0.0006834300000000, -0.0006439500000000, -0.0036525400000000 ] - [ -0.0002721500000000, -0.0003101700000000, -0.0001293600000000 ] - [ -0.0002146000000000, 0.0000820300000000, -0.0000979300000000 ] - [ 0.0006598300000000, -0.0010153900000000, -0.0001895700000000 ] - [ 0.0018078000000000, -0.0008896300000000, -0.0026195000000000 ] - [ 0.0000258200000000, -0.0002498000000000, 0.0001108000000000 ] - [ 0.0001518200000000, -0.0001419300000000, -0.0001872600000000 ] - [ -0.0002835600000000, 0.0003948800000000, 0.0011192000000000 ] - [ 0.0003237900000000, -0.0003922800000000, -0.0001710800000000 ] - [ -0.0006406200000000, -0.0008287100000000, 0.0002989200000000 ] - [ 0.0002036600000000, -0.0002935200000000, -0.0000499300000000 ] - [ -0.0002194600000000, 0.0001866500000000, -0.0004634700000000 ] - [ -0.0000007700000000, 0.0003015300000000, -0.0001893600000000 ] - [ -0.0005414700000000, -0.0013426900000000, -0.0023148100000000 ] - [ -0.0007825500000000, 0.0004575500000000, -0.0002095000000000 ] - [ -0.0002480800000000, 0.0002262700000000, 0.0001648300000000 ] - [ 0.0001940000000000, 0.0011474200000000, 0.0012283300000000 ] - [ -0.0001404000000000, 0.0004430500000000, 0.0002536300000000 ] - [ 0.0006679000000000, 0.0001644700000000, 0.0006952900000000 ] - [ -0.0002488800000000, 0.0002120400000000, 0.0000823800000000 ] - [ -0.0003569700000000, -0.0007751800000000, 0.0010807400000000 ] - [ -0.0002440100000000, 0.0005896500000000, 0.0000948700000000 ] - [ -0.0004224800000000, 0.0012932600000000, 0.0006546900000000 ] - [ 0.0002917300000000, 0.0004900700000000, 0.0003911600000000 ] - [ 0.0002997800000000, 0.0003892000000000, 0.0001580700000000 ] - [ -0.0001760900000000, 0.0002963600000000, 0.0022704400000000 ] - [ 0.0003023100000000, 0.0002594000000000, 0.0003552000000000 ] - [ -0.0003338700000000, -0.0023159800000000, -0.0018906700000000 ] - [ 0.0002585100000000, -0.0005530900000000, -0.0001455600000000 ] - [ 0.0000259100000000, -0.0005605300000000, -0.0010368600000000 ] - [ 0.0002640700000000, -0.0002469000000000, -0.0001417600000000 ]- atom: 73 displacement: [ 0.0099999749786687, 0.0000000000000000, 0.0000223702033843 ] forces: - [ 0.0007514100000000, 0.0003691100000000, -0.0000513000000000 ] - [ -0.0004527600000000, 0.0003333400000000, -0.0001542400000000 ] - [ 0.0003969000000000, 0.0003205500000000, -0.0000445700000000 ] - [ -0.0004403000000000, 0.0003154500000000, -0.0001419800000000 ] - [ 0.0006748000000000, 0.0003895000000000, 0.0001535400000000 ] - [ -0.0003677500000000, 0.0003052100000000, 0.0001686200000000 ] - [ 0.0003619400000000, 0.0003052500000000, 0.0001531600000000 ] - [ -0.0002045500000000, 0.0003010700000000, 0.0001445500000000 ] - [ 0.0007121600000000, -0.0003105700000000, 0.0000707800000000 ] - [ -0.0003064000000000, -0.0003160200000000, 0.0001414500000000 ] - [ 0.0007913800000000, 0.0005726900000000, -0.0001534800000000 ] - [ -0.0002847500000000, -0.0003129300000000, 0.0001390800000000 ] - [ 0.0008739200000000, -0.0004526300000000, -0.0009249900000000 ] - [ -0.0004905600000000, -0.0003174500000000, -0.0001590200000000 ] - [ 0.0002028000000000, -0.0003453300000000, -0.0001677700000000 ] - [ -0.0003339800000000, -0.0003398100000000, -0.0001591300000000 ] - [ -0.0002398400000000, 0.0004370400000000, -0.0003680200000000 ] - [ 0.0004571900000000, 0.0000615900000000, 0.0002665800000000 ] - [ -0.0001725300000000, 0.0002241400000000, -0.0001029200000000 ] - [ 0.0002393600000000, 0.0004908100000000, -0.0000491500000000 ] - [ 0.0003078300000000, -0.0010510900000000, 0.0012816600000000 ] - [ 0.0001493200000000, -0.0000247300000000, -0.0003569200000000 ] - [ -0.0003866600000000, -0.0000622200000000, 0.0000953600000000 ] - [ -0.0000856200000000, -0.0003649200000000, 0.0000032000000000 ] - [ 0.0007012500000000, -0.0012703000000000, -0.0010169100000000 ] - [ 0.0005470000000000, -0.0001169300000000, 0.0000347600000000 ] - [ 0.0001313100000000, -0.0000555600000000, -0.0000618300000000 ] - [ 0.0004405800000000, -0.0002959500000000, -0.0000078100000000 ] - [ -0.0000056000000000, 0.0000589400000000, 0.0001832800000000 ] - [ 0.0006282300000000, 0.0004771700000000, -0.0003775800000000 ] - [ 0.0001463200000000, 0.0005019500000000, -0.0000487300000000 ] - [ 0.0004689000000000, 0.0001133000000000, -0.0000988400000000 ] - [ 0.0002975600000000, 0.0000248200000000, -0.0011134800000000 ] - [ 0.0000435400000000, 0.0003192600000000, 0.0000525800000000 ] - [ -0.0003529100000000, 0.0003675800000000, -0.0000968900000000 ] - [ -0.0000551300000000, 0.0001048800000000, 0.0000271400000000 ] - [ 0.0012193900000000, 0.0003914200000000, -0.0014125800000000 ] - [ 0.0003960000000000, -0.0004596000000000, 0.0003456000000000 ] - [ -0.0001212500000000, -0.0003697000000000, 0.0001354500000000 ] - [ 0.0003167100000000, -0.0001599900000000, 0.0002250000000000 ] - [ 0.0006528300000000, 0.0006022500000000, 0.0005800400000000 ] - [ 0.0001905500000000, -0.0004778300000000, -0.0001795100000000 ] - [ -0.0002298200000000, -0.0004287000000000, -0.0000732700000000 ] - [ 0.0001473400000000, -0.0001333400000000, -0.0001700600000000 ] - [ 0.0021636600000000, 0.0011830500000000, 0.0006862100000000 ] - [ 0.0004870800000000, -0.0002218300000000, -0.0000710900000000 ] - [ -0.0000084700000000, -0.0002640200000000, -0.0000697300000000 ] - [ 0.0004961000000000, 0.0001033200000000, 0.0000184900000000 ] - [ 0.0001047900000000, -0.0005574300000000, -0.0000196200000000 ] - [ 0.0001556000000000, 0.0000024000000000, 0.0005252300000000 ] - [ 0.0000417600000000, -0.0002137800000000, 0.0000149900000000 ] - [ 0.0000149100000000, -0.0002711100000000, 0.0004972100000000 ] - [ 0.0032879200000000, -0.0044028800000000, 0.0026012000000000 ] - [ 0.0031586400000000, 0.0002133900000000, -0.0016391000000000 ] - [ 0.0000445000000000, 0.0000903000000000, -0.0002650900000000 ] - [ 0.0000727600000000, -0.0005000100000000, -0.0002020600000000 ] - [ 0.0000387000000000, -0.0000888000000000, -0.0004732800000000 ] - [ 0.0001006200000000, 0.0005053500000000, 0.0000969600000000 ] - [ 0.0000542400000000, 0.0004083700000000, -0.0004043000000000 ] - [ 0.0000151800000000, 0.0001758600000000, -0.0000184700000000 ] - [ 0.0035224400000000, 0.0004016000000000, 0.0004149500000000 ] - [ 0.0022835600000000, 0.0011159100000000, -0.0015363700000000 ] - [ 0.0001502500000000, 0.0005983600000000, 0.0002091500000000 ] - [ -0.0000016200000000, 0.0000832100000000, 0.0003015900000000 ] - [ 0.0001792500000000, 0.0025208100000000, 0.0001764200000000 ] - [ 0.0001049900000000, -0.0000828000000000, -0.0001389600000000 ] - [ 0.0006217700000000, -0.0014610100000000, -0.0004755900000000 ] - [ 0.0001164200000000, 0.0002705900000000, 0.0000641300000000 ] - [ -0.0004744500000000, -0.0000077600000000, -0.0000081800000000 ] - [ 0.0001875700000000, -0.0002010500000000, 0.0000865600000000 ] - [ -0.0003271400000000, -0.0001132100000000, -0.0000176400000000 ] - [ -0.0000947000000000, -0.0000456400000000, 0.0000323500000000 ] - [ -0.0323241100000000, 0.0004685400000000, -0.0033276300000000 ] - [ 0.0009910300000000, 0.0001927800000000, 0.0000864800000000 ] - [ -0.0004874200000000, 0.0001108600000000, -0.0000083300000000 ] - [ 0.0004412800000000, 0.0001671000000000, -0.0000227100000000 ] - [ -0.0000430800000000, 0.0000988900000000, 0.0000253300000000 ] - [ 0.0006263700000000, -0.0000479600000000, -0.0000037300000000 ] - [ 0.0000865500000000, 0.0001044700000000, 0.0000005900000000 ] - [ 0.0003537100000000, 0.0000932500000000, 0.0000303500000000 ] - [ -0.0006036600000000, -0.0000187900000000, 0.0000125900000000 ] - [ 0.0004982900000000, -0.0001628600000000, -0.0000205000000000 ] - [ -0.0003949200000000, -0.0000319000000000, -0.0000327000000000 ] - [ 0.0004830400000000, -0.0001836800000000, -0.0000103400000000 ] - [ -0.0019526000000000, -0.0014204300000000, 0.0006131500000000 ] - [ 0.0011519800000000, 0.0001021100000000, 0.0000681100000000 ] - [ -0.0004933700000000, -0.0001042800000000, 0.0000033000000000 ] - [ 0.0003701300000000, -0.0000299500000000, 0.0000190100000000 ] - [ -0.0005448400000000, 0.0001562800000000, 0.0000284400000000 ] - [ 0.0004199600000000, 0.0000497800000000, 0.0000327500000000 ] - [ -0.0005446100000000, 0.0002160400000000, -0.0000084400000000 ] - [ 0.0004199300000000, 0.0000323900000000, 0.0000333200000000 ] - [ -0.0001849200000000, 0.0011089200000000, 0.0022348600000000 ] - [ 0.0002645000000000, 0.0001158900000000, 0.0000187700000000 ] - [ -0.0002363700000000, 0.0001063000000000, 0.0001777900000000 ] - [ 0.0002443400000000, 0.0004459200000000, 0.0001069000000000 ] - [ -0.0010035600000000, -0.0010093600000000, -0.0006947100000000 ] - [ -0.0006496300000000, 0.0000459400000000, 0.0002331600000000 ] - [ -0.0001076300000000, 0.0013644400000000, -0.0007092200000000 ] - [ -0.0006278800000000, -0.0012645500000000, 0.0007177000000000 ] - [ 0.0008291500000000, -0.0008679000000000, 0.0004123200000000 ] - [ -0.0006182600000000, -0.0001185300000000, 0.0000649600000000 ] - [ 0.0007029900000000, -0.0002352900000000, 0.0000276800000000 ] - [ -0.0005563700000000, -0.0005525200000000, 0.0002427600000000 ] - [ 0.0026689400000000, 0.0012524700000000, -0.0012112000000000 ] - [ -0.0022476500000000, -0.0003100500000000, -0.0000683900000000 ] - [ 0.0005698700000000, 0.0000004600000000, -0.0001145300000000 ] - [ -0.0006222600000000, -0.0005626700000000, -0.0001028100000000 ] - [ 0.0005659300000000, 0.0000720400000000, -0.0001486000000000 ] - [ -0.0006947900000000, 0.0006398300000000, -0.0003355400000000 ] - [ 0.0007225600000000, 0.0007185900000000, -0.0005135100000000 ] - [ -0.0007290700000000, 0.0001553300000000, -0.0000392800000000 ] - [ 0.0139635400000000, -0.0022708700000000, 0.0047092800000000 ] - [ -0.0020903400000000, 0.0006200400000000, 0.0000836100000000 ] - [ 0.0007035500000000, 0.0004128000000000, 0.0002214600000000 ] - [ -0.0005565200000000, 0.0001915700000000, 0.0001457400000000 ] - [ -0.0007280600000000, 0.0007504800000000, 0.0008253900000000 ] - [ -0.0008747100000000, 0.0002533100000000, -0.0008655500000000 ] - [ -0.0002679900000000, 0.0002631100000000, -0.0000314600000000 ] - [ -0.0003384300000000, 0.0003046800000000, -0.0001805100000000 ] - [ -0.0005047900000000, -0.0003268600000000, -0.0004888900000000 ] - [ 0.0000799200000000, 0.0009979900000000, 0.0001942500000000 ] - [ -0.0001791400000000, 0.0011592200000000, -0.0003223800000000 ] - [ -0.0002428300000000, -0.0006593900000000, 0.0005937700000000 ] - [ -0.0001138800000000, -0.0002477100000000, 0.0011305800000000 ] - [ -0.0002770500000000, -0.0005091900000000, -0.0010395200000000 ] - [ 0.0002243600000000, -0.0003662600000000, 0.0001746700000000 ] - [ 0.0002463800000000, -0.0004338100000000, -0.0000653600000000 ]- atom: 73 displacement: [ -0.0099999749786687, 0.0000000000000000, -0.0000223702033843 ] forces: - [ -0.0008875100000000, 0.0002741100000000, -0.0002381400000000 ] - [ 0.0003130500000000, 0.0003034600000000, -0.0001475200000000 ] - [ -0.0005358400000000, 0.0003156500000000, -0.0002569800000000 ] - [ 0.0003002300000000, 0.0003227800000000, -0.0001598400000000 ] - [ -0.0005343700000000, 0.0002475700000000, 0.0001486600000000 ] - [ 0.0005052800000000, 0.0003312800000000, 0.0001321700000000 ] - [ -0.0002223200000000, 0.0003325700000000, 0.0001482900000000 ] - [ 0.0003425700000000, 0.0003362800000000, 0.0001566900000000 ] - [ -0.0005728100000000, -0.0003297700000000, 0.0002307600000000 ] - [ 0.0004443000000000, -0.0003212000000000, 0.0001605600000000 ] - [ -0.0006526800000000, -0.0012020600000000, 0.0004522600000000 ] - [ 0.0004227800000000, -0.0003251300000000, 0.0001625600000000 ] - [ -0.0010153000000000, -0.0001901200000000, 0.0006173200000000 ] - [ 0.0003508100000000, -0.0003199400000000, -0.0001422100000000 ] - [ -0.0003410200000000, -0.0002907500000000, -0.0001341200000000 ] - [ 0.0001944900000000, -0.0002971000000000, -0.0001425800000000 ] - [ 0.0001453800000000, 0.0001799600000000, 0.0000902200000000 ] - [ -0.0005489900000000, 0.0005538400000000, -0.0005412300000000 ] - [ 0.0000790100000000, 0.0003918100000000, -0.0001762000000000 ] - [ -0.0003336600000000, 0.0001262000000000, -0.0002299600000000 ] - [ -0.0008266900000000, 0.0005861300000000, -0.0012451600000000 ] - [ -0.0006730800000000, -0.0004435300000000, 0.0004038000000000 ] - [ -0.0001371300000000, -0.0004079400000000, -0.0000481400000000 ] - [ -0.0004383500000000, -0.0001059100000000, 0.0000450100000000 ] - [ -0.0001773400000000, 0.0007920500000000, 0.0009622500000000 ] - [ -0.0000215400000000, -0.0003533600000000, -0.0000841900000000 ] - [ 0.0003896500000000, -0.0004162000000000, 0.0000142200000000 ] - [ 0.0000842400000000, -0.0001746000000000, -0.0000404600000000 ] - [ 0.0005265200000000, 0.0004101300000000, -0.0002295400000000 ] - [ -0.0001036000000000, -0.0000074100000000, 0.0003300600000000 ] - [ 0.0003760700000000, -0.0000317100000000, 0.0000011900000000 ] - [ 0.0000563700000000, 0.0003558900000000, 0.0000500900000000 ] - [ -0.0008211700000000, 0.0004463100000000, 0.0011670300000000 ] - [ -0.0005670100000000, 0.0001516200000000, -0.0000040400000000 ] - [ -0.0001707800000000, 0.0001010400000000, 0.0001441700000000 ] - [ -0.0004677800000000, 0.0003627100000000, 0.0000205600000000 ] - [ -0.0011143800000000, -0.0009981400000000, 0.0016675700000000 ] - [ -0.0002996100000000, -0.0001554400000000, -0.0000680700000000 ] - [ 0.0002149100000000, -0.0002480000000000, 0.0001436000000000 ] - [ -0.0002213200000000, -0.0004576600000000, 0.0000541400000000 ] - [ -0.0007457600000000, -0.0012241600000000, -0.0008634000000000 ] - [ -0.0002861300000000, -0.0001389800000000, -0.0001009200000000 ] - [ 0.0001374800000000, -0.0001908800000000, -0.0002051400000000 ] - [ -0.0002421500000000, -0.0004840300000000, -0.0001093200000000 ] - [ -0.0017052000000000, -0.0013204200000000, -0.0006736800000000 ] - [ -0.0000506300000000, 0.0000601300000000, 0.0000699500000000 ] - [ 0.0004403500000000, 0.0000987700000000, 0.0000672100000000 ] - [ -0.0000611700000000, -0.0002683400000000, -0.0000204300000000 ] - [ -0.0000635500000000, 0.0000665600000000, 0.0004450800000000 ] - [ -0.0001155900000000, -0.0004919100000000, -0.0000979300000000 ] - [ -0.0000009000000000, -0.0002784500000000, 0.0004106400000000 ] - [ 0.0000248700000000, -0.0002216000000000, -0.0000694900000000 ] - [ -0.0032950600000000, 0.0038662500000000, -0.0029984300000000 ] - [ -0.0032056900000000, -0.0007050600000000, 0.0012156300000000 ] - [ -0.0000853900000000, -0.0005807400000000, -0.0001615600000000 ] - [ -0.0001124500000000, 0.0000069300000000, -0.0002245100000000 ] - [ -0.0000793800000000, 0.0005802500000000, 0.0000473000000000 ] - [ -0.0001403200000000, -0.0000129200000000, -0.0005223900000000 ] - [ -0.0000953400000000, 0.0000833500000000, -0.0000215400000000 ] - [ -0.0000546000000000, 0.0003150800000000, -0.0004060200000000 ] - [ -0.0035742800000000, 0.0000847200000000, 0.0000073900000000 ] - [ -0.0022379200000000, -0.0006146500000000, 0.0019481200000000 ] - [ -0.0001092000000000, -0.0001079000000000, 0.0002168600000000 ] - [ 0.0000417700000000, 0.0004074600000000, 0.0001249200000000 ] - [ -0.0006143600000000, -0.0023681400000000, -0.0001770400000000 ] - [ -0.0005380400000000, 0.0002452900000000, 0.0001377000000000 ] - [ -0.0010527100000000, 0.0016398000000000, 0.0004812100000000 ] - [ -0.0005509600000000, -0.0001060000000000, -0.0000640700000000 ] - [ 0.0000425500000000, -0.0001552800000000, 0.0000113300000000 ] - [ -0.0006210700000000, 0.0000370500000000, -0.0000829200000000 ] - [ -0.0001065900000000, -0.0000516100000000, 0.0000193800000000 ] - [ -0.0003392200000000, -0.0001184500000000, -0.0000301100000000 ] - [ 0.0319364000000000, 0.0001529000000000, 0.0028929900000000 ] - [ -0.0009246500000000, 0.0000192100000000, -0.0001373600000000 ] - [ 0.0005513600000000, 0.0000979000000000, -0.0000412200000000 ] - [ -0.0003752200000000, 0.0000421600000000, -0.0000267200000000 ] - [ 0.0004735900000000, 0.0000660300000000, -0.0000246400000000 ] - [ -0.0001911300000000, 0.0002120200000000, 0.0000021200000000 ] - [ 0.0003465800000000, 0.0000591400000000, -0.0000022500000000 ] - [ 0.0000809000000000, 0.0000700200000000, -0.0000318700000000 ] - [ 0.0006665900000000, -0.0001910400000000, -0.0000610100000000 ] - [ -0.0004321600000000, -0.0000466500000000, -0.0000284100000000 ] - [ 0.0004587900000000, -0.0001780200000000, -0.0000166000000000 ] - [ -0.0004167900000000, -0.0000271200000000, -0.0000386300000000 ] - [ 0.0018795200000000, 0.0012240200000000, -0.0005760000000000 ] - [ -0.0012173400000000, -0.0003140800000000, -0.0000174300000000 ] - [ 0.0004268300000000, -0.0001083400000000, 0.0000455600000000 ] - [ -0.0004346100000000, -0.0001800900000000, 0.0000302500000000 ] - [ 0.0004783900000000, 0.0000562200000000, 0.0000221000000000 ] - [ -0.0004838200000000, 0.0001598800000000, 0.0000162500000000 ] - [ 0.0004783700000000, -0.0000064200000000, 0.0000608500000000 ] - [ -0.0004838100000000, 0.0001775400000000, 0.0000157500000000 ] - [ 0.0002739500000000, -0.0004815800000000, -0.0019371900000000 ] - [ -0.0001680500000000, 0.0005022800000000, 0.0002617300000000 ] - [ 0.0003283000000000, 0.0005079600000000, 0.0001011800000000 ] - [ -0.0001492800000000, 0.0001701700000000, 0.0001723000000000 ] - [ 0.0004513300000000, 0.0002806700000000, 0.0005832800000000 ] - [ 0.0000924000000000, -0.0007716200000000, -0.0003411600000000 ] - [ -0.0004402500000000, -0.0020724200000000, 0.0005913100000000 ] - [ 0.0000770200000000, 0.0005398900000000, -0.0008312200000000 ] - [ -0.0006901200000000, 0.0001369300000000, -0.0001296400000000 ] - [ 0.0007490200000000, -0.0006116600000000, 0.0002216100000000 ] - [ -0.0005657800000000, -0.0004931500000000, 0.0002570800000000 ] - [ 0.0006883000000000, -0.0001754400000000, 0.0000428600000000 ] - [ -0.0029440100000000, -0.0021805300000000, 0.0010418800000000 ] - [ 0.0021049500000000, -0.0004219100000000, -0.0002137900000000 ] - [ -0.0007039400000000, -0.0007233600000000, -0.0001705800000000 ] - [ 0.0004878200000000, -0.0001651900000000, -0.0001826200000000 ] - [ -0.0007006600000000, 0.0006554800000000, -0.0001381400000000 ] - [ 0.0005596400000000, 0.0000901800000000, 0.0000466900000000 ] - [ -0.0008567200000000, 0.0000121400000000, 0.0002230400000000 ] - [ 0.0005939000000000, 0.0005719700000000, -0.0002472300000000 ] - [ -0.0131923700000000, 0.0027699600000000, -0.0041446500000000 ] - [ 0.0022285600000000, 0.0001098900000000, 0.0001984100000000 ] - [ -0.0005671500000000, 0.0003187200000000, 0.0000662000000000 ] - [ 0.0006886600000000, 0.0005381500000000, 0.0001408900000000 ] - [ 0.0001812500000000, -0.0000274600000000, -0.0009363300000000 ] - [ 0.0003167700000000, 0.0004695300000000, 0.0007561000000000 ] - [ -0.0002818900000000, 0.0004626300000000, -0.0000812000000000 ] - [ -0.0002151900000000, 0.0004219900000000, 0.0000684600000000 ] - [ 0.0010553700000000, 0.0010512800000000, 0.0006026000000000 ] - [ 0.0004735100000000, -0.0002714400000000, -0.0000807400000000 ] - [ 0.0007201300000000, -0.0004349200000000, 0.0004342100000000 ] - [ 0.0007996900000000, 0.0013823700000000, -0.0004803200000000 ] - [ 0.0006622800000000, -0.0004786500000000, -0.0010202400000000 ] - [ 0.0008281800000000, -0.0002195200000000, 0.0011401100000000 ] - [ 0.0003264500000000, -0.0003570800000000, -0.0000632700000000 ] - [ 0.0003053900000000, -0.0002890400000000, 0.0001760200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000210900000000, 0.0000102100000000, -0.0013084400000000 ] - [ -0.0001228400000000, 0.0003829900000000, -0.0001617200000000 ] - [ 0.0000006000000000, -0.0000678300000000, -0.0000036400000000 ] - [ -0.0001460500000000, 0.0002520600000000, -0.0001432700000000 ] - [ 0.0001227700000000, 0.0005811300000000, 0.0003950300000000 ] - [ -0.0000060500000000, 0.0003951000000000, 0.0001851800000000 ] - [ 0.0001032700000000, 0.0001682700000000, 0.0001319200000000 ] - [ 0.0000240100000000, 0.0002449100000000, 0.0001524800000000 ] - [ 0.0002467200000000, -0.0006694900000000, -0.0000276200000000 ] - [ 0.0000097000000000, -0.0003439900000000, 0.0001261000000000 ] - [ 0.0008616100000000, 0.0039371400000000, -0.0012273100000000 ] - [ 0.0000306100000000, -0.0002892800000000, 0.0001524300000000 ] - [ -0.0001111000000000, 0.0009424400000000, 0.0016917000000000 ] - [ -0.0001127500000000, -0.0002405400000000, -0.0001719800000000 ] - [ -0.0000351200000000, -0.0005146000000000, -0.0001173000000000 ] - [ -0.0001162100000000, -0.0003919500000000, -0.0001440200000000 ] - [ 0.0000251600000000, 0.0003221800000000, -0.0003591800000000 ] - [ -0.0000264800000000, 0.0002725100000000, -0.0001953200000000 ] - [ -0.0002059700000000, 0.0004053300000000, -0.0001411900000000 ] - [ 0.0001301000000000, 0.0004724100000000, -0.0000102000000000 ] - [ -0.0012243900000000, -0.0000763400000000, -0.0007975100000000 ] - [ -0.0000797700000000, -0.0004524200000000, -0.0000309900000000 ] - [ -0.0002742900000000, -0.0000188400000000, 0.0000521100000000 ] - [ -0.0002681600000000, -0.0001233100000000, 0.0000548100000000 ] - [ -0.0006104300000000, -0.0001205000000000, 0.0000364100000000 ] - [ 0.0002834100000000, -0.0003583300000000, 0.0000353800000000 ] - [ 0.0004996400000000, 0.0000860900000000, -0.0000629400000000 ] - [ 0.0002307900000000, -0.0001155900000000, 0.0000155400000000 ] - [ 0.0000857000000000, 0.0003278300000000, -0.0001868400000000 ] - [ 0.0004219000000000, 0.0003682400000000, -0.0003440200000000 ] - [ 0.0003318900000000, 0.0003620700000000, -0.0000567200000000 ] - [ 0.0001745400000000, 0.0002891500000000, 0.0000711500000000 ] - [ -0.0005328000000000, -0.0007811400000000, -0.0002209900000000 ] - [ -0.0002157100000000, 0.0000804300000000, -0.0000306300000000 ] - [ -0.0003204300000000, 0.0005623500000000, 0.0001137500000000 ] - [ -0.0002392500000000, 0.0003682900000000, 0.0000377700000000 ] - [ 0.0013541200000000, -0.0003321600000000, -0.0008465800000000 ] - [ -0.0000389600000000, -0.0005397700000000, 0.0000770500000000 ] - [ 0.0000084300000000, -0.0001692900000000, 0.0001267500000000 ] - [ 0.0001475900000000, -0.0000793200000000, 0.0001966400000000 ] - [ 0.0010778200000000, 0.0004119700000000, 0.0005507700000000 ] - [ 0.0000129000000000, -0.0003622400000000, -0.0000708900000000 ] - [ -0.0003767300000000, -0.0000267500000000, -0.0002265100000000 ] - [ 0.0000265300000000, -0.0001898200000000, -0.0001417200000000 ] - [ 0.0031625600000000, 0.0005398100000000, 0.0009235000000000 ] - [ 0.0000388700000000, -0.0002750000000000, 0.0000497400000000 ] - [ 0.0001046700000000, 0.0001051900000000, 0.0000239300000000 ] - [ 0.0003715300000000, 0.0001207100000000, 0.0000391600000000 ] - [ -0.0000374100000000, -0.0005392600000000, 0.0000975500000000 ] - [ 0.0000929100000000, -0.0004290200000000, 0.0003134600000000 ] - [ 0.0000291300000000, -0.0000450600000000, 0.0001388700000000 ] - [ 0.0000031100000000, -0.0000926300000000, 0.0002133100000000 ] - [ -0.0002534800000000, 0.0001699300000000, -0.0004939700000000 ] - [ 0.0029884600000000, 0.0002211200000000, -0.0016576100000000 ] - [ 0.0000805700000000, -0.0000224500000000, -0.0001635700000000 ] - [ -0.0002404800000000, 0.0000016700000000, -0.0001073900000000 ] - [ -0.0000650500000000, 0.0001900600000000, -0.0001926100000000 ] - [ 0.0001029200000000, 0.0002489100000000, -0.0000566900000000 ] - [ 0.0000702300000000, 0.0003918600000000, -0.0002815300000000 ] - [ -0.0001360600000000, 0.0003818800000000, -0.0002735600000000 ] - [ -0.0001808100000000, -0.0004687300000000, 0.0005138600000000 ] - [ -0.0006438300000000, -0.0002924700000000, 0.0008393500000000 ] - [ -0.0000341900000000, 0.0006836700000000, 0.0001522600000000 ] - [ 0.0000486500000000, 0.0004247400000000, 0.0001878400000000 ] - [ 0.0001681700000000, 0.0017084700000000, 0.0001541800000000 ] - [ -0.0002242700000000, 0.0001008400000000, 0.0000280700000000 ] - [ -0.0024286600000000, 0.0018993100000000, 0.0006948800000000 ] - [ 0.0000101900000000, 0.0001176200000000, 0.0000540200000000 ] - [ -0.0002461600000000, -0.0001803800000000, -0.0000627000000000 ] - [ -0.0001964000000000, -0.0001305500000000, 0.0000011700000000 ] - [ -0.0003053500000000, 0.0000574600000000, -0.0000049500000000 ] - [ -0.0001616500000000, -0.0000427800000000, -0.0000133700000000 ] - [ 0.0002378300000000, -0.0255338900000000, 0.0106100700000000 ] - [ 0.0001171000000000, -0.0000100100000000, 0.0000409800000000 ] - [ 0.0000399100000000, 0.0004049500000000, -0.0000967800000000 ] - [ 0.0000942600000000, 0.0002103100000000, -0.0000521600000000 ] - [ 0.0002430100000000, -0.0000976500000000, -0.0000792600000000 ] - [ 0.0003271700000000, -0.0000269600000000, -0.0000102800000000 ] - [ 0.0001899200000000, 0.0002120500000000, -0.0000113400000000 ] - [ 0.0001575200000000, 0.0002074500000000, -0.0000218800000000 ] - [ -0.0000529200000000, -0.0002559500000000, -0.0000510100000000 ] - [ 0.0000900100000000, -0.0001778600000000, -0.0000585800000000 ] - [ -0.0000402100000000, 0.0000070900000000, -0.0000403200000000 ] - [ 0.0001098700000000, -0.0000593900000000, -0.0000122900000000 ] - [ -0.0013383000000000, 0.0029714800000000, -0.0029216900000000 ] - [ 0.0001740700000000, -0.0001983600000000, 0.0000930100000000 ] - [ -0.0000295800000000, 0.0002558800000000, 0.0000340900000000 ] - [ 0.0000422200000000, -0.0000303400000000, 0.0000075600000000 ] - [ -0.0001430700000000, 0.0001619600000000, 0.0001008300000000 ] - [ 0.0000394800000000, 0.0000969400000000, 0.0000169000000000 ] - [ -0.0000810300000000, 0.0001609100000000, -0.0003078100000000 ] - [ 0.0000221900000000, 0.0000966300000000, 0.0000274300000000 ] - [ 0.0002116500000000, -0.0001704700000000, -0.0002860000000000 ] - [ 0.0000648500000000, 0.0000074200000000, 0.0001162000000000 ] - [ 0.0000421200000000, 0.0004791100000000, 0.0001681200000000 ] - [ 0.0000921300000000, 0.0005414400000000, 0.0001248800000000 ] - [ -0.0009038700000000, -0.0002437400000000, -0.0009571300000000 ] - [ 0.0002571800000000, 0.0000482900000000, -0.0006412300000000 ] - [ -0.0001576700000000, -0.0006803600000000, 0.0000429400000000 ] - [ -0.0005363300000000, -0.0012482500000000, 0.0005360900000000 ] - [ 0.0000486200000000, -0.0003045900000000, 0.0006725800000000 ] - [ 0.0000823800000000, -0.0001810900000000, 0.0001797500000000 ] - [ 0.0002037600000000, -0.0006278500000000, 0.0002359300000000 ] - [ -0.0000704000000000, -0.0006360100000000, 0.0002531600000000 ] - [ 0.0035170900000000, 0.0075477800000000, -0.0033445000000000 ] - [ -0.0001015200000000, -0.0002400200000000, -0.0001593700000000 ] - [ 0.0000623600000000, -0.0014213100000000, -0.0002144200000000 ] - [ -0.0002254100000000, -0.0005768300000000, -0.0001428300000000 ] - [ -0.0000041300000000, 0.0001924300000000, -0.0000899600000000 ] - [ -0.0001329400000000, 0.0003584700000000, -0.0001218700000000 ] - [ 0.0001564000000000, 0.0001682400000000, 0.0002448200000000 ] - [ -0.0002409300000000, 0.0003951400000000, -0.0001580200000000 ] - [ -0.0059595000000000, 0.0054281100000000, -0.0026188400000000 ] - [ -0.0003008300000000, 0.0011882200000000, -0.0003102000000000 ] - [ 0.0000117900000000, -0.0001785700000000, 0.0001097600000000 ] - [ 0.0000408300000000, -0.0000072500000000, 0.0001689600000000 ] - [ -0.0004309100000000, 0.0010675900000000, -0.0003550500000000 ] - [ -0.0004989700000000, 0.0011297800000000, -0.0002274600000000 ] - [ -0.0003900500000000, 0.0000561700000000, 0.0000356900000000 ] - [ -0.0000609300000000, -0.0000556800000000, -0.0000527800000000 ] - [ -0.0003652800000000, -0.0002653100000000, -0.0003625200000000 ] - [ 0.0004285800000000, 0.0000733500000000, -0.0000115800000000 ] - [ 0.0011958500000000, 0.0006008600000000, 0.0003002500000000 ] - [ -0.0006908100000000, 0.0004236500000000, 0.0003867700000000 ] - [ 0.0003463800000000, 0.0003037800000000, 0.0007081400000000 ] - [ 0.0002483700000000, -0.0000276300000000, 0.0002303400000000 ] - [ 0.0003709600000000, -0.0007082000000000, 0.0000069900000000 ] - [ 0.0002462800000000, -0.0006564100000000, -0.0000277600000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001188000000000, 0.0006327500000000, 0.0010060500000000 ] - [ -0.0000151600000000, 0.0002544700000000, -0.0001398800000000 ] - [ -0.0001401600000000, 0.0007046800000000, -0.0002976500000000 ] - [ 0.0000085200000000, 0.0003843800000000, -0.0001583700000000 ] - [ 0.0000146400000000, 0.0000543100000000, -0.0000928300000000 ] - [ 0.0001461800000000, 0.0002418000000000, 0.0001165800000000 ] - [ 0.0000347800000000, 0.0004677500000000, 0.0001696100000000 ] - [ 0.0001155100000000, 0.0003914700000000, 0.0001491700000000 ] - [ -0.0001093900000000, 0.0000298600000000, 0.0003294200000000 ] - [ 0.0001302500000000, -0.0002943100000000, 0.0001755800000000 ] - [ -0.0006852600000000, -0.0043572900000000, 0.0014390000000000 ] - [ 0.0001089200000000, -0.0003482700000000, 0.0001494300000000 ] - [ -0.0000290800000000, -0.0015723300000000, -0.0020133000000000 ] - [ -0.0000250700000000, -0.0003967000000000, -0.0001296400000000 ] - [ -0.0001044100000000, -0.0001243000000000, -0.0001837400000000 ] - [ -0.0000219700000000, -0.0002457400000000, -0.0001575300000000 ] - [ -0.0001191200000000, 0.0002941100000000, 0.0000810500000000 ] - [ -0.0000704500000000, 0.0003452200000000, -0.0000863800000000 ] - [ 0.0001113500000000, 0.0002111800000000, -0.0001373900000000 ] - [ -0.0002239900000000, 0.0001447800000000, -0.0002678700000000 ] - [ 0.0006964400000000, -0.0003963000000000, 0.0008400800000000 ] - [ -0.0004441500000000, -0.0000200100000000, 0.0000794100000000 ] - [ -0.0002491500000000, -0.0004509900000000, -0.0000046500000000 ] - [ -0.0002559700000000, -0.0003457700000000, -0.0000072200000000 ] - [ 0.0011412900000000, -0.0003496300000000, -0.0000801300000000 ] - [ 0.0002400000000000, -0.0001118900000000, -0.0000833900000000 ] - [ 0.0000272100000000, -0.0005545900000000, 0.0000149700000000 ] - [ 0.0002923100000000, -0.0003544600000000, -0.0000631800000000 ] - [ 0.0004400100000000, 0.0001420400000000, 0.0001387700000000 ] - [ 0.0001013600000000, 0.0001007200000000, 0.0002974800000000 ] - [ 0.0001921500000000, 0.0001067000000000, 0.0000094200000000 ] - [ 0.0003480100000000, 0.0001805600000000, -0.0001177500000000 ] - [ 0.0000162100000000, 0.0012563300000000, 0.0002661200000000 ] - [ -0.0003093200000000, 0.0003872900000000, 0.0000781300000000 ] - [ -0.0002034500000000, -0.0000920600000000, -0.0000647600000000 ] - [ -0.0002852400000000, 0.0001025800000000, 0.0000101000000000 ] - [ -0.0012574400000000, -0.0002921800000000, 0.0011251300000000 ] - [ 0.0001321200000000, -0.0000786500000000, 0.0002017500000000 ] - [ 0.0000864700000000, -0.0004469400000000, 0.0001524600000000 ] - [ -0.0000536500000000, -0.0005375300000000, 0.0000825000000000 ] - [ -0.0011852400000000, -0.0010408000000000, -0.0008377600000000 ] - [ -0.0001077500000000, -0.0002546100000000, -0.0002072200000000 ] - [ 0.0002793300000000, -0.0005887900000000, -0.0000533600000000 ] - [ -0.0001211800000000, -0.0004277900000000, -0.0001371300000000 ] - [ -0.0026967900000000, -0.0006931600000000, -0.0009125900000000 ] - [ 0.0003940200000000, 0.0001094900000000, -0.0000512400000000 ] - [ 0.0003300000000000, -0.0002676400000000, -0.0000250400000000 ] - [ 0.0000622000000000, -0.0002857400000000, -0.0000409600000000 ] - [ 0.0000777400000000, 0.0000464000000000, 0.0003279100000000 ] - [ -0.0000530300000000, -0.0000656200000000, 0.0001122500000000 ] - [ 0.0000113000000000, -0.0004460800000000, 0.0002875800000000 ] - [ 0.0000372000000000, -0.0003985500000000, 0.0002109200000000 ] - [ 0.0001930200000000, -0.0006386700000000, 0.0000508300000000 ] - [ -0.0030496500000000, -0.0007173400000000, 0.0012402100000000 ] - [ -0.0001207500000000, -0.0004690800000000, -0.0002619600000000 ] - [ 0.0001975500000000, -0.0004914800000000, -0.0003178600000000 ] - [ 0.0000245900000000, 0.0003018900000000, -0.0002319500000000 ] - [ -0.0001436800000000, 0.0002415200000000, -0.0003698200000000 ] - [ -0.0001105400000000, 0.0000988600000000, -0.0001440300000000 ] - [ 0.0000951300000000, 0.0001092800000000, -0.0001526600000000 ] - [ 0.0002302700000000, 0.0009587000000000, -0.0000870200000000 ] - [ 0.0006736700000000, 0.0007763100000000, -0.0004033400000000 ] - [ 0.0000744000000000, -0.0001915500000000, 0.0002739200000000 ] - [ -0.0000073000000000, 0.0000680100000000, 0.0002382200000000 ] - [ -0.0006007700000000, -0.0015477800000000, -0.0001541800000000 ] - [ -0.0002112400000000, 0.0000640100000000, -0.0000256300000000 ] - [ 0.0019598200000000, -0.0017052300000000, -0.0006793700000000 ] - [ -0.0004437700000000, 0.0000456900000000, -0.0000528400000000 ] - [ -0.0001861200000000, 0.0000157700000000, 0.0000655200000000 ] - [ -0.0002393000000000, -0.0000337000000000, 0.0000001200000000 ] - [ -0.0001285400000000, -0.0002217200000000, 0.0000067700000000 ] - [ -0.0002719700000000, -0.0001217800000000, 0.0000150900000000 ] - [ -0.0000234400000000, 0.0257769200000000, -0.0108019400000000 ] - [ -0.0000558800000000, 0.0002180500000000, -0.0000899600000000 ] - [ 0.0000269700000000, -0.0001942000000000, 0.0000468500000000 ] - [ -0.0000305000000000, -0.0000007000000000, 0.0000026300000000 ] - [ 0.0001911500000000, 0.0002600900000000, 0.0000769800000000 ] - [ 0.0001067800000000, 0.0001902300000000, 0.0000083200000000 ] - [ 0.0002441900000000, -0.0000479100000000, 0.0000092100000000 ] - [ 0.0002752400000000, -0.0000437800000000, 0.0000196700000000 ] - [ 0.0001195500000000, 0.0000439400000000, 0.0000016600000000 ] - [ -0.0000260100000000, -0.0000327100000000, 0.0000091500000000 ] - [ 0.0001061800000000, -0.0002170700000000, -0.0000087000000000 ] - [ -0.0000462800000000, -0.0001505400000000, -0.0000369700000000 ] - [ 0.0012926300000000, -0.0032367400000000, 0.0030334600000000 ] - [ -0.0002421900000000, -0.0000114300000000, -0.0000441600000000 ] - [ -0.0000339500000000, -0.0004640800000000, 0.0000159300000000 ] - [ -0.0001083800000000, -0.0001801900000000, 0.0000419900000000 ] - [ 0.0000793200000000, 0.0000490700000000, -0.0000503200000000 ] - [ -0.0001059600000000, 0.0001130600000000, 0.0000324500000000 ] - [ 0.0000173100000000, 0.0000480400000000, 0.0003535000000000 ] - [ -0.0000881200000000, 0.0001128200000000, 0.0000218300000000 ] - [ -0.0001179700000000, 0.0007812100000000, 0.0005558800000000 ] - [ 0.0000288700000000, 0.0006083500000000, 0.0001627500000000 ] - [ 0.0000537900000000, 0.0001392100000000, 0.0001112000000000 ] - [ 0.0000015200000000, 0.0000753600000000, 0.0001544800000000 ] - [ 0.0003502800000000, -0.0004782200000000, 0.0008387900000000 ] - [ -0.0008044900000000, -0.0007709000000000, 0.0005247600000000 ] - [ -0.0003949900000000, -0.0000557100000000, -0.0001500800000000 ] - [ -0.0000153100000000, 0.0005246800000000, -0.0006487700000000 ] - [ 0.0000823000000000, -0.0004211000000000, -0.0003847400000000 ] - [ 0.0000526900000000, -0.0005479800000000, 0.0001067500000000 ] - [ -0.0000708300000000, -0.0001033600000000, 0.0000512800000000 ] - [ 0.0002057500000000, -0.0000934200000000, 0.0000331800000000 ] - [ -0.0038927000000000, -0.0084834000000000, 0.0032079700000000 ] - [ -0.0000220300000000, -0.0004880100000000, -0.0001287500000000 ] - [ -0.0001971400000000, 0.0006862300000000, -0.0000731200000000 ] - [ 0.0000929300000000, -0.0001525700000000, -0.0001441700000000 ] - [ -0.0001321400000000, 0.0005352100000000, -0.0001966000000000 ] - [ 0.0000010300000000, 0.0003679800000000, -0.0001628200000000 ] - [ -0.0002898300000000, 0.0005607700000000, -0.0005298200000000 ] - [ 0.0001081200000000, 0.0003341800000000, -0.0001287600000000 ] - [ 0.0061744700000000, -0.0046741400000000, 0.0029339300000000 ] - [ 0.0004374500000000, -0.0004622100000000, 0.0005994500000000 ] - [ 0.0001186400000000, 0.0009030200000000, 0.0001763900000000 ] - [ 0.0000953300000000, 0.0007349300000000, 0.0001187500000000 ] - [ -0.0001181400000000, -0.0003417900000000, 0.0002388900000000 ] - [ -0.0000532200000000, -0.0004042300000000, 0.0001153200000000 ] - [ -0.0001623900000000, 0.0006666000000000, -0.0001459200000000 ] - [ -0.0004884400000000, 0.0007783000000000, -0.0000575100000000 ] - [ 0.0009163700000000, 0.0009895800000000, 0.0004744100000000 ] - [ 0.0001240200000000, 0.0006476200000000, 0.0001220100000000 ] - [ -0.0006396100000000, 0.0001266300000000, -0.0001855600000000 ] - [ 0.0012383600000000, 0.0003066000000000, -0.0002726300000000 ] - [ 0.0002020600000000, -0.0010309800000000, -0.0005988600000000 ] - [ 0.0003057800000000, -0.0006953800000000, -0.0001121500000000 ] - [ 0.0001812000000000, -0.0000181200000000, 0.0001034100000000 ] - [ 0.0003045400000000, -0.0000696300000000, 0.0001391500000000 ]- atom: 73 displacement: [ -0.0000188321081260, 0.0000000000000000, 0.0099999822675695 ] forces: - [ -0.0000715500000000, -0.0003143300000000, -0.0005568000000000 ] - [ -0.0000759800000000, 0.0002870500000000, -0.0001424800000000 ] - [ -0.0000619000000000, 0.0005754600000000, -0.0002811100000000 ] - [ -0.0000630300000000, 0.0003560900000000, -0.0001439300000000 ] - [ 0.0000397900000000, 0.0002814700000000, -0.0002743100000000 ] - [ 0.0000797500000000, 0.0002844100000000, 0.0001100500000000 ] - [ 0.0000750300000000, 0.0003618500000000, 0.0000941500000000 ] - [ 0.0000683700000000, 0.0003305700000000, 0.0001345800000000 ] - [ 0.0000681000000000, -0.0005047900000000, 0.0003669900000000 ] - [ 0.0000589500000000, -0.0003209600000000, 0.0001828700000000 ] - [ -0.0001312400000000, -0.0013856600000000, 0.0007951000000000 ] - [ 0.0000448700000000, -0.0003365200000000, 0.0001706000000000 ] - [ -0.0004418200000000, 0.0004183700000000, 0.0027267700000000 ] - [ -0.0000891000000000, -0.0003313400000000, -0.0001485900000000 ] - [ -0.0000595300000000, -0.0002401900000000, -0.0001382600000000 ] - [ -0.0000733500000000, -0.0003043200000000, -0.0001545600000000 ] - [ -0.0000904100000000, 0.0002624300000000, 0.0000657900000000 ] - [ 0.0000501500000000, 0.0002616900000000, 0.0000034000000000 ] - [ -0.0000150100000000, 0.0002848400000000, 0.0000963600000000 ] - [ -0.0000348000000000, 0.0003047400000000, -0.0001290200000000 ] - [ 0.0013661700000000, -0.0012960400000000, 0.0013682400000000 ] - [ -0.0002882700000000, -0.0001753700000000, -0.0001337200000000 ] - [ -0.0002354200000000, -0.0002335600000000, 0.0000255000000000 ] - [ -0.0003086500000000, -0.0002604100000000, 0.0000693500000000 ] - [ -0.0007058100000000, -0.0000687600000000, -0.0007095300000000 ] - [ 0.0003804700000000, -0.0001786700000000, -0.0001359100000000 ] - [ 0.0001520100000000, -0.0003453000000000, -0.0000598400000000 ] - [ 0.0003196200000000, -0.0003167000000000, -0.0000678400000000 ] - [ 0.0002960900000000, 0.0001555100000000, 0.0001619600000000 ] - [ 0.0001412600000000, 0.0000708200000000, 0.0001590000000000 ] - [ 0.0002110000000000, 0.0001446200000000, 0.0001831200000000 ] - [ 0.0002490200000000, 0.0002353200000000, 0.0000114700000000 ] - [ -0.0014424000000000, -0.0002452100000000, 0.0010243000000000 ] - [ -0.0002624200000000, 0.0002775800000000, 0.0000877800000000 ] - [ -0.0002697000000000, 0.0001039400000000, 0.0000426700000000 ] - [ -0.0002414500000000, 0.0001620000000000, 0.0000300900000000 ] - [ -0.0019582500000000, -0.0009718200000000, 0.0012394100000000 ] - [ 0.0001715200000000, -0.0003019700000000, 0.0001609300000000 ] - [ 0.0000417800000000, -0.0003289100000000, 0.0001419000000000 ] - [ 0.0000985600000000, -0.0003384200000000, 0.0001849500000000 ] - [ 0.0011011300000000, 0.0006942500000000, -0.0005017100000000 ] - [ -0.0001697500000000, -0.0002974500000000, -0.0002584600000000 ] - [ 0.0000814100000000, -0.0004550200000000, -0.0001988800000000 ] - [ -0.0000909600000000, -0.0003500800000000, -0.0001609100000000 ] - [ 0.0006841300000000, 0.0003233800000000, -0.0004191400000000 ] - [ 0.0003472000000000, -0.0000138600000000, -0.0001365900000000 ] - [ 0.0003020500000000, -0.0001668000000000, -0.0001088300000000 ] - [ 0.0002073600000000, -0.0001454900000000, -0.0001242400000000 ] - [ 0.0000358000000000, -0.0000274600000000, 0.0004830300000000 ] - [ -0.0000549900000000, -0.0001555800000000, 0.0003162500000000 ] - [ 0.0000510200000000, -0.0002696700000000, 0.0003200200000000 ] - [ -0.0000100800000000, -0.0002861800000000, 0.0003186400000000 ] - [ 0.0007696400000000, -0.0013073500000000, 0.0005905400000000 ] - [ -0.0014079400000000, -0.0004534100000000, 0.0005358200000000 ] - [ -0.0000265500000000, -0.0002437900000000, -0.0001946900000000 ] - [ -0.0000092000000000, -0.0002328300000000, -0.0001981000000000 ] - [ -0.0000484700000000, 0.0003288400000000, -0.0001757700000000 ] - [ 0.0000795200000000, 0.0004135700000000, -0.0001453500000000 ] - [ -0.0001582500000000, 0.0000942000000000, -0.0002372300000000 ] - [ 0.0001149100000000, 0.0001195300000000, -0.0001848800000000 ] - [ 0.0004851000000000, 0.0005991900000000, -0.0002059000000000 ] - [ 0.0012850500000000, 0.0008337000000000, -0.0007947100000000 ] - [ -0.0000095700000000, 0.0002265100000000, 0.0001201100000000 ] - [ 0.0000268600000000, 0.0002436800000000, 0.0001574300000000 ] - [ -0.0004858800000000, -0.0009795500000000, -0.0002133800000000 ] - [ -0.0001898400000000, 0.0000251600000000, -0.0001070000000000 ] - [ -0.0006361400000000, 0.0006255700000000, -0.0002631200000000 ] - [ -0.0002958200000000, 0.0001163800000000, -0.0001245900000000 ] - [ 0.0000688300000000, 0.0000314200000000, 0.0003525100000000 ] - [ -0.0002246500000000, -0.0000583700000000, 0.0001407700000000 ] - [ -0.0001459400000000, -0.0001946300000000, 0.0000368100000000 ] - [ -0.0002405500000000, -0.0000908100000000, 0.0000477600000000 ] - [ -0.0029882000000000, 0.0109018600000000, -0.0158500600000000 ] - [ 0.0001421500000000, 0.0001699900000000, -0.0000570900000000 ] - [ 0.0000499800000000, 0.0000332200000000, -0.0000645400000000 ] - [ 0.0000335600000000, 0.0000775900000000, -0.0000370500000000 ] - [ -0.0000860800000000, 0.0001796700000000, 0.0002761800000000 ] - [ 0.0001703600000000, 0.0001571100000000, 0.0002629100000000 ] - [ 0.0001909100000000, 0.0000593200000000, 0.0000270200000000 ] - [ 0.0002381900000000, 0.0000456900000000, 0.0000468500000000 ] - [ 0.0000700100000000, -0.0000789500000000, 0.0002593000000000 ] - [ 0.0000353100000000, -0.0000711400000000, -0.0000035400000000 ] - [ 0.0000251300000000, -0.0000896500000000, 0.0000629800000000 ] - [ 0.0000455500000000, -0.0001174400000000, 0.0000049300000000 ] - [ 0.0005663900000000, -0.0030999700000000, 0.0014233700000000 ] - [ 0.0000082800000000, -0.0000368600000000, -0.0000276200000000 ] - [ -0.0000524000000000, -0.0000959300000000, -0.0000227300000000 ] - [ -0.0000390100000000, -0.0001224800000000, 0.0000205100000000 ] - [ -0.0000663000000000, 0.0004338500000000, 0.0001950600000000 ] - [ -0.0000246500000000, 0.0001023900000000, 0.0000374900000000 ] - [ -0.0000283900000000, 0.0000295500000000, 0.0001957800000000 ] - [ -0.0000252400000000, 0.0001130800000000, 0.0000375600000000 ] - [ 0.0002096800000000, 0.0003095900000000, 0.0001450400000000 ] - [ 0.0000037200000000, 0.0004153300000000, 0.0001390300000000 ] - [ 0.0000207800000000, 0.0002144600000000, 0.0001510800000000 ] - [ 0.0000247800000000, 0.0002249400000000, 0.0001493700000000 ] - [ -0.0003002600000000, -0.0005562500000000, -0.0001143200000000 ] - [ -0.0002189200000000, -0.0006371900000000, -0.0000064900000000 ] - [ -0.0003135800000000, 0.0001364100000000, -0.0002475100000000 ] - [ -0.0001218900000000, 0.0000613600000000, -0.0003317800000000 ] - [ 0.0001475800000000, -0.0001174600000000, -0.0006442600000000 ] - [ 0.0000032100000000, -0.0004332200000000, 0.0000157100000000 ] - [ 0.0002154700000000, -0.0003876300000000, -0.0000748900000000 ] - [ 0.0000041900000000, -0.0002912000000000, -0.0000439900000000 ] - [ -0.0024289300000000, -0.0039861100000000, 0.0041697300000000 ] - [ -0.0004107400000000, -0.0003138800000000, -0.0000736200000000 ] - [ -0.0000713600000000, -0.0002371200000000, -0.0000178100000000 ] - [ -0.0000566400000000, -0.0003378700000000, -0.0000884100000000 ] - [ -0.0001878900000000, 0.0002594200000000, -0.0004500200000000 ] - [ -0.0000286300000000, 0.0003906000000000, -0.0002635000000000 ] - [ -0.0001221300000000, 0.0008223800000000, -0.0008842200000000 ] - [ 0.0000120400000000, 0.0003013600000000, -0.0001645400000000 ] - [ 0.0053999300000000, -0.0015535900000000, 0.0051482200000000 ] - [ -0.0000050900000000, -0.0000277900000000, 0.0005295600000000 ] - [ 0.0000350900000000, 0.0005218800000000, 0.0002407200000000 ] - [ 0.0000670700000000, 0.0004705600000000, 0.0002034400000000 ] - [ 0.0003927600000000, 0.0000521100000000, 0.0000915700000000 ] - [ -0.0009062300000000, 0.0001149700000000, -0.0002662600000000 ] - [ -0.0002152200000000, 0.0004850300000000, -0.0000485300000000 ] - [ -0.0003819100000000, 0.0005145600000000, -0.0000250900000000 ] - [ 0.0001684100000000, 0.0000205000000000, 0.0006087600000000 ] - [ 0.0004175400000000, 0.0001711800000000, 0.0002313300000000 ] - [ -0.0002868700000000, 0.0006178900000000, 0.0006206100000000 ] - [ 0.0008737300000000, 0.0003246500000000, 0.0008242000000000 ] - [ 0.0006047000000000, -0.0003668100000000, -0.0009167600000000 ] - [ 0.0002249200000000, -0.0005131000000000, -0.0005446900000000 ] - [ 0.0002437700000000, -0.0002799600000000, -0.0000590500000000 ] - [ 0.0002935300000000, -0.0002874900000000, -0.0000175700000000 ]- atom: 73 displacement: [ 0.0000188321081260, 0.0000000000000000, -0.0099999822675695 ] forces: - [ -0.0000663200000000, 0.0009574000000000, 0.0002672300000000 ] - [ -0.0000625800000000, 0.0003504200000000, -0.0001588700000000 ] - [ -0.0000767800000000, 0.0000614500000000, -0.0000201200000000 ] - [ -0.0000754900000000, 0.0002809400000000, -0.0001573900000000 ] - [ 0.0000981700000000, 0.0003563100000000, 0.0005779600000000 ] - [ 0.0000594000000000, 0.0003529500000000, 0.0001921300000000 ] - [ 0.0000634500000000, 0.0002748900000000, 0.0002079500000000 ] - [ 0.0000706800000000, 0.0003064900000000, 0.0001672800000000 ] - [ 0.0000707300000000, -0.0001330200000000, -0.0000663500000000 ] - [ 0.0000800800000000, -0.0003165500000000, 0.0001186900000000 ] - [ 0.0002721400000000, 0.0007625300000000, -0.0004901000000000 ] - [ 0.0000940800000000, -0.0003007400000000, 0.0001309600000000 ] - [ 0.0003248600000000, -0.0011237300000000, -0.0032229500000000 ] - [ -0.0000494600000000, -0.0003056100000000, -0.0001530000000000 ] - [ -0.0000795300000000, -0.0003972200000000, -0.0001634000000000 ] - [ -0.0000653800000000, -0.0003328500000000, -0.0001468800000000 ] - [ -0.0000044500000000, 0.0003541200000000, -0.0003455600000000 ] - [ -0.0001459400000000, 0.0003553600000000, -0.0002836000000000 ] - [ -0.0000807200000000, 0.0003326400000000, -0.0003768300000000 ] - [ -0.0000609900000000, 0.0003117800000000, -0.0001502300000000 ] - [ -0.0019148900000000, 0.0008424200000000, -0.0013437000000000 ] - [ -0.0002357100000000, -0.0002943200000000, 0.0001820900000000 ] - [ -0.0002890300000000, -0.0002361200000000, 0.0000224600000000 ] - [ -0.0002153800000000, -0.0002090100000000, -0.0000216600000000 ] - [ 0.0012304500000000, -0.0004050400000000, 0.0006625200000000 ] - [ 0.0001430500000000, -0.0002912200000000, 0.0000891700000000 ] - [ 0.0003724500000000, -0.0001241800000000, 0.0000129000000000 ] - [ 0.0002041500000000, -0.0001524900000000, 0.0000206900000000 ] - [ 0.0002286700000000, 0.0003144300000000, -0.0002103700000000 ] - [ 0.0003828700000000, 0.0003982800000000, -0.0002074200000000 ] - [ 0.0003141100000000, 0.0003256800000000, -0.0002320800000000 ] - [ 0.0002751600000000, 0.0002343200000000, -0.0000592900000000 ] - [ 0.0008985400000000, 0.0007044600000000, -0.0009576800000000 ] - [ -0.0002620800000000, 0.0001918300000000, -0.0000404500000000 ] - [ -0.0002543600000000, 0.0003661700000000, 0.0000050900000000 ] - [ -0.0002830400000000, 0.0003081600000000, 0.0000177000000000 ] - [ 0.0020759500000000, 0.0003627500000000, -0.0009715600000000 ] - [ -0.0000767200000000, -0.0003150700000000, 0.0001188300000000 ] - [ 0.0000533600000000, -0.0002879300000000, 0.0001373900000000 ] - [ -0.0000039100000000, -0.0002784100000000, 0.0000940500000000 ] - [ -0.0011986400000000, -0.0013163700000000, 0.0002241400000000 ] - [ 0.0000755000000000, -0.0003196100000000, -0.0000189600000000 ] - [ -0.0001768300000000, -0.0001615100000000, -0.0000791800000000 ] - [ -0.0000035700000000, -0.0002665100000000, -0.0001175400000000 ] - [ -0.0002566100000000, -0.0004910700000000, 0.0004147600000000 ] - [ 0.0000863900000000, -0.0001510000000000, 0.0001357900000000 ] - [ 0.0001326500000000, 0.0000027200000000, 0.0001079600000000 ] - [ 0.0002270600000000, -0.0000188500000000, 0.0001232800000000 ] - [ 0.0000030600000000, -0.0004637300000000, -0.0000579100000000 ] - [ 0.0000955600000000, -0.0003365000000000, 0.0001078200000000 ] - [ -0.0000110800000000, -0.0002220600000000, 0.0001048200000000 ] - [ 0.0000507200000000, -0.0002055400000000, 0.0001055900000000 ] - [ -0.0008206800000000, 0.0008283300000000, -0.0010251500000000 ] - [ 0.0013760700000000, -0.0000367500000000, -0.0009656000000000 ] - [ -0.0000144000000000, -0.0002486400000000, -0.0002317600000000 ] - [ -0.0000314200000000, -0.0002590800000000, -0.0002284000000000 ] - [ 0.0000084500000000, 0.0001624800000000, -0.0002490100000000 ] - [ -0.0001200400000000, 0.0000775000000000, -0.0002795400000000 ] - [ 0.0001191000000000, 0.0003988800000000, -0.0001874900000000 ] - [ -0.0001563400000000, 0.0003735900000000, -0.0002399200000000 ] - [ -0.0004376900000000, -0.0001082100000000, 0.0006357600000000 ] - [ -0.0012455000000000, -0.0003435200000000, 0.0012260000000000 ] - [ 0.0000504700000000, 0.0002653400000000, 0.0003068600000000 ] - [ 0.0000141100000000, 0.0002480700000000, 0.0002692900000000 ] - [ 0.0000525200000000, 0.0011458500000000, 0.0002157700000000 ] - [ -0.0002450600000000, 0.0001397800000000, 0.0001092300000000 ] - [ 0.0002037200000000, -0.0004626500000000, 0.0002621500000000 ] - [ -0.0001384500000000, 0.0000478300000000, 0.0001271900000000 ] - [ -0.0005055800000000, -0.0001965700000000, -0.0003521600000000 ] - [ -0.0002098300000000, -0.0001060100000000, -0.0001395300000000 ] - [ -0.0002888300000000, 0.0000314600000000, -0.0000349800000000 ] - [ -0.0001934400000000, -0.0000731900000000, -0.0000461300000000 ] - [ 0.0030375300000000, -0.0105137100000000, 0.0159982400000000 ] - [ -0.0000780200000000, 0.0000390300000000, 0.0000085700000000 ] - [ 0.0000150500000000, 0.0001766800000000, 0.0000155000000000 ] - [ 0.0000310900000000, 0.0001322800000000, -0.0000119600000000 ] - [ 0.0005234100000000, -0.0000157600000000, -0.0002804900000000 ] - [ 0.0002631800000000, 0.0000073500000000, -0.0002639800000000 ] - [ 0.0002435700000000, 0.0001047600000000, -0.0000290700000000 ] - [ 0.0001955500000000, 0.0001185600000000, -0.0000486900000000 ] - [ -0.0000047000000000, -0.0001308100000000, -0.0003092800000000 ] - [ 0.0000292400000000, -0.0001387500000000, -0.0000459200000000 ] - [ 0.0000400500000000, -0.0001206400000000, -0.0001126000000000 ] - [ 0.0000191100000000, -0.0000925900000000, -0.0000541500000000 ] - [ -0.0006240100000000, 0.0028503600000000, -0.0013633600000000 ] - [ -0.0000730300000000, -0.0001728500000000, 0.0000772000000000 ] - [ -0.0000121400000000, -0.0001136500000000, 0.0000719400000000 ] - [ -0.0000262900000000, -0.0000874500000000, 0.0000290400000000 ] - [ 0.0000018000000000, -0.0002275200000000, -0.0001470100000000 ] - [ -0.0000406100000000, 0.0001075700000000, 0.0000117600000000 ] - [ -0.0000359400000000, 0.0001809200000000, -0.0001464300000000 ] - [ -0.0000401800000000, 0.0000970000000000, 0.0000118300000000 ] - [ -0.0001118800000000, 0.0003020900000000, 0.0001230900000000 ] - [ 0.0000905400000000, 0.0002012900000000, 0.0001389700000000 ] - [ 0.0000746900000000, 0.0004029400000000, 0.0001278700000000 ] - [ 0.0000699600000000, 0.0003922300000000, 0.0001296300000000 ] - [ -0.0002486600000000, -0.0001680200000000, 0.0000071700000000 ] - [ -0.0003322900000000, -0.0000887300000000, -0.0001024100000000 ] - [ -0.0002382500000000, -0.0008670100000000, 0.0001387400000000 ] - [ -0.0004296400000000, -0.0007892600000000, 0.0002225000000000 ] - [ -0.0000144700000000, -0.0006134300000000, 0.0009360000000000 ] - [ 0.0001330100000000, -0.0002963000000000, 0.0002711700000000 ] - [ -0.0000824100000000, -0.0003397800000000, 0.0003627400000000 ] - [ 0.0001314000000000, -0.0004375700000000, 0.0003299500000000 ] - [ 0.0022207800000000, 0.0031872600000000, -0.0044546800000000 ] - [ 0.0002792300000000, -0.0004133200000000, -0.0002145500000000 ] - [ -0.0000634500000000, -0.0004901900000000, -0.0002688200000000 ] - [ -0.0000773400000000, -0.0003904200000000, -0.0001983500000000 ] - [ 0.0000541900000000, 0.0004706100000000, 0.0001658900000000 ] - [ -0.0001064000000000, 0.0003373500000000, -0.0000209600000000 ] - [ -0.0000133200000000, -0.0000979500000000, 0.0006021200000000 ] - [ -0.0001473000000000, 0.0004270900000000, -0.0001207300000000 ] - [ -0.0051887400000000, 0.0022559600000000, -0.0048760000000000 ] - [ 0.0001381500000000, 0.0007584800000000, -0.0002437300000000 ] - [ 0.0000988500000000, 0.0002061600000000, 0.0000452700000000 ] - [ 0.0000680700000000, 0.0002572500000000, 0.0000829700000000 ] - [ -0.0009471000000000, 0.0006762500000000, -0.0002049900000000 ] - [ 0.0003574000000000, 0.0006121800000000, 0.0001525100000000 ] - [ -0.0003360200000000, 0.0002390300000000, -0.0000630600000000 ] - [ -0.0001689000000000, 0.0002091100000000, -0.0000866900000000 ] - [ 0.0003831000000000, 0.0007056400000000, -0.0004993900000000 ] - [ 0.0001331900000000, 0.0005542700000000, -0.0001208900000000 ] - [ 0.0008402400000000, 0.0001072200000000, -0.0005146100000000 ] - [ -0.0003248200000000, 0.0003997000000000, -0.0007196300000000 ] - [ -0.0000496600000000, -0.0003542900000000, 0.0010302100000000 ] - [ 0.0003262800000000, -0.0002102400000000, 0.0006613000000000 ] - [ 0.0003084200000000, -0.0004456300000000, 0.0001712000000000 ] - [ 0.0002574900000000, -0.0004375200000000, 0.0001302700000000 ]- atom: 97 displacement: [ 0.0099999749786687, 0.0000000000000000, 0.0000223702033843 ] forces: - [ 0.0027389400000000, 0.0004181500000000, -0.0000394300000000 ] - [ 0.0026473500000000, -0.0001929100000000, -0.0002144100000000 ] - [ -0.0000878200000000, 0.0004558200000000, -0.0001936600000000 ] - [ -0.0000107800000000, 0.0003454700000000, -0.0001265400000000 ] - [ 0.0007870600000000, 0.0009656700000000, -0.0003613800000000 ] - [ 0.0005401800000000, -0.0000992800000000, 0.0005167000000000 ] - [ 0.0009529000000000, -0.0007428100000000, 0.0000626400000000 ] - [ 0.0012121000000000, 0.0013651800000000, 0.0004410200000000 ] - [ 0.0001041200000000, -0.0001890500000000, 0.0002135100000000 ] - [ 0.0001113600000000, -0.0003110900000000, 0.0000924000000000 ] - [ 0.0009562500000000, -0.0006921500000000, 0.0008488100000000 ] - [ 0.0010270800000000, -0.0003173500000000, -0.0005323800000000 ] - [ 0.0000417200000000, -0.0001483500000000, -0.0000493000000000 ] - [ -0.0000092800000000, -0.0004867800000000, -0.0002202600000000 ] - [ -0.0000243800000000, -0.0004935500000000, -0.0002005700000000 ] - [ 0.0001166600000000, -0.0001327600000000, -0.0001020900000000 ] - [ -0.0003156000000000, 0.0002242100000000, -0.0001355800000000 ] - [ 0.0004168900000000, 0.0004373600000000, -0.0002570500000000 ] - [ -0.0007009800000000, 0.0003575200000000, -0.0001973000000000 ] - [ 0.0053506300000000, 0.0021873700000000, -0.0003398700000000 ] - [ -0.0006466500000000, -0.0002417100000000, 0.0001479600000000 ] - [ 0.0007901400000000, 0.0003236000000000, -0.0012470500000000 ] - [ -0.0003927100000000, -0.0002614800000000, 0.0000928800000000 ] - [ -0.0000632600000000, -0.0003335400000000, -0.0001070000000000 ] - [ 0.0008347000000000, -0.0009574400000000, -0.0010335300000000 ] - [ 0.0000423700000000, -0.0001778800000000, 0.0001138500000000 ] - [ 0.0009013600000000, 0.0002665200000000, -0.0004373600000000 ] - [ -0.0000755800000000, -0.0002928200000000, 0.0001086500000000 ] - [ 0.0006661500000000, 0.0001173300000000, -0.0000957500000000 ] - [ 0.0000792300000000, 0.0002321200000000, 0.0000408100000000 ] - [ 0.0069520600000000, -0.0030359300000000, -0.0018226000000000 ] - [ -0.0003511800000000, 0.0002849000000000, 0.0000901500000000 ] - [ -0.0008105500000000, 0.0001270700000000, 0.0001601400000000 ] - [ 0.0011322600000000, 0.0034711200000000, -0.0001085100000000 ] - [ -0.0005280000000000, 0.0003149300000000, 0.0001291600000000 ] - [ 0.0006885400000000, -0.0002300800000000, -0.0004928200000000 ] - [ 0.0013347500000000, -0.0002886300000000, 0.0006794000000000 ] - [ -0.0003200200000000, -0.0002522600000000, 0.0000342000000000 ] - [ 0.0003192300000000, -0.0003568500000000, 0.0002858200000000 ] - [ -0.0001299700000000, -0.0003472700000000, 0.0001065100000000 ] - [ -0.0002949800000000, -0.0003755800000000, -0.0002840100000000 ] - [ 0.0003722900000000, -0.0002534900000000, 0.0006330900000000 ] - [ -0.0003737100000000, -0.0002197400000000, -0.0002440000000000 ] - [ 0.0008306900000000, -0.0008346500000000, 0.0006621300000000 ] - [ 0.0069059700000000, -0.0007759200000000, 0.0020362300000000 ] - [ -0.0003616700000000, -0.0000877800000000, 0.0000315000000000 ] - [ 0.0004273000000000, -0.0001166800000000, 0.0000235200000000 ] - [ -0.0000049700000000, -0.0002187100000000, -0.0000156900000000 ] - [ -0.0004500900000000, -0.0002760900000000, 0.0002182700000000 ] - [ 0.0023074300000000, 0.0000010500000000, 0.0006176200000000 ] - [ -0.0001495100000000, -0.0002720900000000, 0.0002075500000000 ] - [ 0.0002551900000000, -0.0003541600000000, 0.0001502700000000 ] - [ 0.0011483700000000, -0.0007719300000000, 0.0000415600000000 ] - [ -0.0004440400000000, -0.0001918200000000, -0.0002005000000000 ] - [ 0.0021205700000000, -0.0016430200000000, 0.0003959700000000 ] - [ -0.0004201500000000, -0.0002007500000000, -0.0001942900000000 ] - [ 0.0003009800000000, 0.0001592000000000, -0.0002273000000000 ] - [ -0.0001894000000000, 0.0001995300000000, -0.0002354000000000 ] - [ 0.0010275500000000, 0.0003025400000000, 0.0002402700000000 ] - [ -0.0005000300000000, 0.0001664200000000, -0.0002396800000000 ] - [ -0.0004120400000000, 0.0003293300000000, 0.0001838900000000 ] - [ 0.0013530900000000, 0.0001351500000000, 0.0002943000000000 ] - [ -0.0004003100000000, 0.0003549100000000, 0.0001786900000000 ] - [ 0.0006694100000000, -0.0000733000000000, 0.0003561300000000 ] - [ -0.0004787400000000, -0.0000872000000000, -0.0000323300000000 ] - [ 0.0001116500000000, 0.0002954000000000, -0.0000297400000000 ] - [ -0.0008121500000000, 0.0001202700000000, -0.0000542400000000 ] - [ 0.0048210800000000, -0.0008354800000000, -0.0001035500000000 ] - [ -0.0004938900000000, -0.0001246100000000, 0.0000204800000000 ] - [ 0.0004108400000000, -0.0000552400000000, 0.0002977300000000 ] - [ -0.0005421100000000, 0.0000769500000000, 0.0000465700000000 ] - [ 0.0007934400000000, -0.0008994700000000, -0.0009801300000000 ] - [ -0.0006990300000000, -0.0005261000000000, -0.0000538900000000 ] - [ -0.0003410300000000, 0.0006345000000000, 0.0000297700000000 ] - [ 0.0001901500000000, 0.0002233000000000, -0.0000658800000000 ] - [ -0.0003207600000000, -0.0001545100000000, 0.0001258500000000 ] - [ 0.0013347400000000, -0.0004699700000000, 0.0000083400000000 ] - [ -0.0001217900000000, 0.0002229400000000, -0.0000242900000000 ] - [ 0.0009742900000000, 0.0005611400000000, 0.0002687300000000 ] - [ -0.0000838000000000, 0.0000365700000000, -0.0000601000000000 ] - [ -0.0004244900000000, 0.0000524600000000, 0.0006415000000000 ] - [ -0.0005663800000000, 0.0001192600000000, -0.0006621000000000 ] - [ 0.0000367300000000, 0.0000098200000000, 0.0000341000000000 ] - [ -0.0000313500000000, -0.0003183800000000, -0.0001333400000000 ] - [ -0.0008115300000000, -0.0007457800000000, -0.0000809400000000 ] - [ -0.0002276400000000, 0.0000478900000000, 0.0001690900000000 ] - [ -0.0004797500000000, 0.0008116900000000, -0.0005351300000000 ] - [ -0.0005517200000000, -0.0010704800000000, 0.0006289500000000 ] - [ -0.0000816600000000, 0.0000095100000000, -0.0000058800000000 ] - [ -0.0000603200000000, 0.0001334700000000, 0.0000447000000000 ] - [ -0.0004191600000000, 0.0000311900000000, 0.0003525200000000 ] - [ -0.0005845900000000, 0.0001323600000000, -0.0000258900000000 ] - [ 0.0032120800000000, -0.0009254400000000, -0.0001330000000000 ] - [ -0.0004742600000000, 0.0004057900000000, 0.0000548000000000 ] - [ 0.0007597800000000, 0.0001091500000000, 0.0004241000000000 ] - [ -0.0002796100000000, 0.0002095600000000, 0.0000631200000000 ] - [ -0.0274693800000000, -0.0024345800000000, -0.0008022300000000 ] - [ 0.0007709100000000, -0.0003437200000000, -0.0001004200000000 ] - [ -0.0009591300000000, 0.0000417600000000, -0.0001382200000000 ] - [ 0.0001749400000000, -0.0002843500000000, -0.0000531500000000 ] - [ -0.0014371600000000, 0.0028052800000000, -0.0041905700000000 ] - [ 0.0013539600000000, -0.0004937400000000, 0.0003221100000000 ] - [ -0.0001717900000000, -0.0004824100000000, 0.0000931200000000 ] - [ 0.0003765700000000, -0.0002659300000000, 0.0001814700000000 ] - [ 0.0011540800000000, 0.0000142700000000, -0.0001270300000000 ] - [ -0.0010059000000000, -0.0022593800000000, -0.0025236900000000 ] - [ 0.0009864000000000, -0.0008150900000000, 0.0001278100000000 ] - [ -0.0013670400000000, 0.0035802500000000, -0.0006102200000000 ] - [ 0.0001788100000000, 0.0004741900000000, -0.0001929200000000 ] - [ -0.0003149800000000, 0.0004478600000000, -0.0000398100000000 ] - [ 0.0012010900000000, 0.0001055600000000, -0.0003141100000000 ] - [ -0.0006712800000000, -0.0013997500000000, 0.0045210700000000 ] - [ -0.0004723600000000, 0.0050284100000000, 0.0030090400000000 ] - [ 0.0010955900000000, 0.0001612900000000, 0.0001308900000000 ] - [ -0.0007264300000000, -0.0002857800000000, 0.0002366600000000 ] - [ 0.0010905100000000, 0.0008960700000000, -0.0000708800000000 ] - [ -0.0016679100000000, 0.0003785000000000, -0.0000827600000000 ] - [ 0.0002730200000000, 0.0003443800000000, -0.0000152400000000 ] - [ -0.0020092900000000, 0.0004999000000000, 0.0001252400000000 ] - [ 0.0002627500000000, 0.0003477100000000, -0.0000912300000000 ] - [ 0.0006495300000000, 0.0004173100000000, 0.0000911900000000 ] - [ -0.0003243600000000, 0.0006463200000000, -0.0000398500000000 ] - [ 0.0010755600000000, 0.0003477900000000, 0.0000684400000000 ] - [ -0.0070879700000000, -0.0008368300000000, -0.0003042300000000 ] - [ 0.0009608000000000, -0.0003895000000000, -0.0000282200000000 ] - [ -0.0053132900000000, -0.0004150300000000, -0.0001587000000000 ] - [ 0.0009607900000000, -0.0004340100000000, 0.0000579600000000 ] - [ -0.0053213100000000, 0.0002779400000000, 0.0002082800000000 ]- atom: 97 displacement: [ -0.0099999749786687, 0.0000000000000000, -0.0000223702033843 ] forces: - [ -0.0029021500000000, 0.0002183700000000, -0.0002614000000000 ] - [ -0.0027595900000000, 0.0008292900000000, -0.0000873800000000 ] - [ -0.0000509400000000, 0.0001820200000000, -0.0001068600000000 ] - [ -0.0001281900000000, 0.0002926600000000, -0.0001732500000000 ] - [ -0.0006491800000000, -0.0003274400000000, 0.0006615300000000 ] - [ -0.0004012800000000, 0.0007367100000000, -0.0002155400000000 ] - [ -0.0008134000000000, 0.0013796000000000, 0.0002380900000000 ] - [ -0.0010704900000000, -0.0007242200000000, -0.0001399600000000 ] - [ 0.0000343100000000, -0.0004507000000000, 0.0000867800000000 ] - [ 0.0000268600000000, -0.0003281700000000, 0.0002075900000000 ] - [ -0.0008174500000000, 0.0000535000000000, -0.0005487500000000 ] - [ -0.0008874100000000, -0.0003208900000000, 0.0008315500000000 ] - [ -0.0001812000000000, -0.0004902100000000, -0.0002511300000000 ] - [ -0.0001299300000000, -0.0001522400000000, -0.0000806000000000 ] - [ -0.0001147600000000, -0.0001451000000000, -0.0000992000000000 ] - [ -0.0002553800000000, -0.0005053800000000, -0.0001982400000000 ] - [ 0.0002149900000000, 0.0003910600000000, -0.0001423600000000 ] - [ -0.0005155600000000, 0.0001788900000000, -0.0000217800000000 ] - [ 0.0006004200000000, 0.0002564800000000, -0.0000812600000000 ] - [ -0.0052399900000000, -0.0014069300000000, 0.0001862400000000 ] - [ 0.0001146800000000, -0.0002240000000000, -0.0001004500000000 ] - [ -0.0013204300000000, -0.0007845400000000, 0.0012950200000000 ] - [ -0.0001392400000000, -0.0002035500000000, -0.0000458800000000 ] - [ -0.0004670000000000, -0.0001318000000000, 0.0001534300000000 ] - [ -0.0003047100000000, 0.0004937300000000, 0.0009878800000000 ] - [ 0.0004876000000000, -0.0002873500000000, -0.0001611700000000 ] - [ -0.0003693500000000, -0.0007342200000000, 0.0003879600000000 ] - [ 0.0006055400000000, -0.0001728800000000, -0.0001559800000000 ] - [ -0.0001355200000000, 0.0003483400000000, 0.0000478100000000 ] - [ 0.0004508600000000, 0.0002334900000000, -0.0000883500000000 ] - [ -0.0066502800000000, 0.0036726700000000, 0.0019795300000000 ] - [ 0.0008800100000000, 0.0001801600000000, -0.0001380100000000 ] - [ 0.0002794000000000, 0.0003390600000000, -0.0001127600000000 ] - [ -0.0016150800000000, -0.0030282800000000, 0.0001562200000000 ] - [ -0.0000040700000000, 0.0001504100000000, -0.0000816200000000 ] - [ -0.0012164600000000, 0.0006944100000000, 0.0005405000000000 ] - [ -0.0012328400000000, -0.0003251700000000, -0.0003992400000000 ] - [ 0.0004185300000000, -0.0003628500000000, 0.0002432400000000 ] - [ -0.0002196000000000, -0.0002580400000000, -0.0000087300000000 ] - [ 0.0002287700000000, -0.0002677800000000, 0.0001710200000000 ] - [ 0.0001945800000000, -0.0002392400000000, 0.0000063200000000 ] - [ -0.0004709200000000, -0.0003602900000000, -0.0009077700000000 ] - [ 0.0002724300000000, -0.0003954800000000, -0.0000335000000000 ] - [ -0.0009306500000000, 0.0002159400000000, -0.0009379300000000 ] - [ -0.0066449800000000, 0.0005978200000000, -0.0022514100000000 ] - [ 0.0007968600000000, -0.0000779500000000, -0.0000320100000000 ] - [ 0.0000112300000000, -0.0000456500000000, -0.0000245100000000 ] - [ 0.0004414900000000, 0.0000527700000000, 0.0000144700000000 ] - [ 0.0004867600000000, -0.0002133800000000, 0.0002053800000000 ] - [ -0.0022709500000000, -0.0004983800000000, -0.0001644100000000 ] - [ 0.0001861400000000, -0.0002171100000000, 0.0002159000000000 ] - [ -0.0002175200000000, -0.0001347300000000, 0.0002731200000000 ] - [ -0.0011870900000000, 0.0002866000000000, -0.0004672600000000 ] - [ 0.0004045900000000, -0.0002967400000000, -0.0002244300000000 ] - [ -0.0021530000000000, 0.0011701100000000, -0.0008291400000000 ] - [ 0.0003810100000000, -0.0002890200000000, -0.0002304600000000 ] - [ -0.0003385900000000, 0.0003302800000000, -0.0001964600000000 ] - [ 0.0001511000000000, 0.0002898300000000, -0.0001884300000000 ] - [ -0.0010636500000000, 0.0001864700000000, -0.0006622600000000 ] - [ 0.0004612200000000, 0.0003223000000000, -0.0001843300000000 ] - [ 0.0004490000000000, 0.0001598400000000, 0.0002408700000000 ] - [ -0.0013159800000000, 0.0003558700000000, 0.0001296200000000 ] - [ 0.0004367000000000, 0.0001341000000000, 0.0002460800000000 ] - [ -0.0006299300000000, 0.0005654100000000, 0.0000650900000000 ] - [ 0.0000400300000000, 0.0002530800000000, 0.0000337200000000 ] - [ -0.0005485900000000, -0.0001276800000000, 0.0000308800000000 ] - [ 0.0003740100000000, 0.0000447100000000, 0.0000558800000000 ] - [ -0.0051057000000000, 0.0010339900000000, -0.0000476900000000 ] - [ 0.0000560200000000, -0.0000410200000000, -0.0000190100000000 ] - [ -0.0008478500000000, -0.0001144500000000, -0.0002971200000000 ] - [ 0.0001031500000000, -0.0002423200000000, -0.0000457200000000 ] - [ -0.0012276000000000, 0.0007306100000000, 0.0009773700000000 ] - [ 0.0007609500000000, 0.0007331500000000, 0.0000030300000000 ] - [ 0.0004019700000000, -0.0004242200000000, -0.0000804400000000 ] - [ -0.0001371500000000, -0.0000135800000000, 0.0000120800000000 ] - [ 0.0003836400000000, 0.0003645700000000, -0.0001774300000000 ] - [ -0.0008991100000000, 0.0006343900000000, -0.0000118200000000 ] - [ 0.0005579200000000, -0.0000572000000000, 0.0000224000000000 ] - [ -0.0005370400000000, -0.0003970100000000, -0.0002708700000000 ] - [ 0.0005198500000000, 0.0001287100000000, 0.0000582000000000 ] - [ 0.0004862100000000, -0.0002622900000000, -0.0006953400000000 ] - [ 0.0006277700000000, -0.0003274100000000, 0.0006070000000000 ] - [ 0.0000251500000000, -0.0002182000000000, -0.0000849200000000 ] - [ 0.0000943100000000, 0.0001086300000000, 0.0000818300000000 ] - [ 0.0007491500000000, 0.0005375000000000, 0.0001315000000000 ] - [ 0.0001638400000000, -0.0002568000000000, -0.0001182700000000 ] - [ 0.0004170500000000, -0.0010255800000000, 0.0005885500000000 ] - [ 0.0004889600000000, 0.0008571400000000, -0.0005737200000000 ] - [ 0.0000180700000000, 0.0001996500000000, 0.0000568800000000 ] - [ -0.0000030200000000, 0.0000754200000000, 0.0000063400000000 ] - [ 0.0003523000000000, 0.0001791600000000, -0.0002989700000000 ] - [ 0.0005231300000000, 0.0000765200000000, 0.0000776700000000 ] - [ -0.0032155900000000, 0.0014448000000000, 0.0004353600000000 ] - [ 0.0005715200000000, 0.0002099000000000, 0.0002222500000000 ] - [ -0.0006598400000000, 0.0005077700000000, -0.0001428500000000 ] - [ 0.0003778700000000, 0.0004056100000000, 0.0002140300000000 ] - [ 0.0270730300000000, 0.0014827600000000, 0.0006979000000000 ] - [ -0.0013221900000000, -0.0003834600000000, -0.0000109300000000 ] - [ 0.0004036800000000, -0.0007725000000000, 0.0000271700000000 ] - [ -0.0007270900000000, -0.0004438600000000, -0.0000581600000000 ] - [ 0.0015928500000000, -0.0035413900000000, 0.0044727000000000 ] - [ -0.0012119600000000, -0.0002370500000000, -0.0000372500000000 ] - [ 0.0003121700000000, -0.0002494700000000, 0.0001909800000000 ] - [ -0.0002369800000000, -0.0004652100000000, 0.0001023000000000 ] - [ -0.0012949200000000, -0.0007456700000000, -0.0001580300000000 ] - [ 0.0008651300000000, 0.0015216900000000, 0.0022316700000000 ] - [ -0.0011263900000000, 0.0000866300000000, -0.0004139800000000 ] - [ 0.0012061000000000, -0.0042999500000000, 0.0003272300000000 ] - [ -0.0003185500000000, 0.0002561700000000, -0.0000903400000000 ] - [ 0.0001726700000000, 0.0002839900000000, -0.0002432200000000 ] - [ -0.0013405600000000, 0.0006266400000000, 0.0000306300000000 ] - [ 0.0005161800000000, 0.0021127900000000, -0.0047950800000000 ] - [ 0.0006116900000000, -0.0043030100000000, -0.0027306000000000 ] - [ -0.0009527800000000, 0.0005685300000000, 0.0001529900000000 ] - [ 0.0008910200000000, 0.0010048100000000, 0.0000588400000000 ] - [ -0.0009483700000000, -0.0001636200000000, 0.0003539700000000 ] - [ 0.0011155900000000, 0.0003503600000000, -0.0000330500000000 ] - [ -0.0008250900000000, 0.0003826100000000, -0.0000961000000000 ] - [ 0.0014533200000000, 0.0002282900000000, -0.0002336200000000 ] - [ -0.0008142900000000, 0.0003793700000000, -0.0000200100000000 ] - [ -0.0000972800000000, 0.0003099000000000, 0.0000196200000000 ] - [ 0.0008748600000000, 0.0000774100000000, 0.0001519000000000 ] - [ -0.0005224900000000, 0.0003803200000000, 0.0000415800000000 ] - [ 0.0076324100000000, 0.0015644300000000, 0.0004083700000000 ] - [ -0.0004082200000000, -0.0003380700000000, 0.0001396400000000 ] - [ 0.0058645000000000, -0.0002940000000000, 0.0002865200000000 ] - [ -0.0004077100000000, -0.0002925300000000, 0.0000532800000000 ] - [ 0.0058579800000000, -0.0010029800000000, -0.0001147400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004458200000000, -0.0011352500000000, -0.0003096300000000 ] - [ -0.0001859600000000, -0.0011941300000000, -0.0002803800000000 ] - [ -0.0001936500000000, 0.0008387000000000, -0.0001219500000000 ] - [ -0.0000239900000000, 0.0008614400000000, -0.0001264600000000 ] - [ 0.0011276600000000, 0.0010686400000000, -0.0004765900000000 ] - [ -0.0007775300000000, 0.0006756900000000, -0.0004098200000000 ] - [ -0.0005395500000000, 0.0007011000000000, 0.0003319000000000 ] - [ 0.0008637600000000, 0.0009060700000000, 0.0004415100000000 ] - [ 0.0001174200000000, 0.0001144200000000, 0.0001314200000000 ] - [ -0.0000182400000000, 0.0000566500000000, 0.0001640100000000 ] - [ 0.0002630200000000, -0.0007363800000000, 0.0003492700000000 ] - [ 0.0002439400000000, -0.0006109000000000, -0.0000080400000000 ] - [ 0.0001510400000000, -0.0003187900000000, -0.0001629400000000 ] - [ -0.0002854400000000, -0.0003891200000000, -0.0001722400000000 ] - [ -0.0002437100000000, -0.0003240900000000, -0.0002622700000000 ] - [ 0.0001239500000000, -0.0002615000000000, -0.0001830400000000 ] - [ -0.0002001900000000, 0.0000960800000000, -0.0001026800000000 ] - [ 0.0000874700000000, -0.0010841700000000, -0.0000345300000000 ] - [ 0.0000980100000000, 0.0005150900000000, -0.0001997800000000 ] - [ 0.0040064600000000, 0.0052795800000000, 0.0007276500000000 ] - [ -0.0003361300000000, -0.0000565900000000, -0.0000238200000000 ] - [ 0.0001094600000000, 0.0008262500000000, -0.0004624400000000 ] - [ -0.0002081000000000, -0.0004269900000000, 0.0001366300000000 ] - [ -0.0003434000000000, -0.0008092000000000, 0.0003167500000000 ] - [ 0.0004023800000000, -0.0011819800000000, -0.0006694000000000 ] - [ 0.0003583100000000, -0.0003360200000000, -0.0000794400000000 ] - [ 0.0003401800000000, 0.0003234500000000, 0.0003971900000000 ] - [ 0.0001323600000000, -0.0001385100000000, 0.0000712300000000 ] - [ 0.0001070900000000, -0.0009647900000000, 0.0001078100000000 ] - [ 0.0003414500000000, 0.0000138000000000, 0.0000318400000000 ] - [ -0.0043850600000000, 0.0070623000000000, 0.0031430500000000 ] - [ 0.0000594000000000, 0.0005018600000000, -0.0001036700000000 ] - [ -0.0005883200000000, 0.0003035500000000, 0.0000492700000000 ] - [ 0.0009921000000000, -0.0023461900000000, -0.0002775700000000 ] - [ -0.0001083600000000, 0.0001206600000000, -0.0000484400000000 ] - [ -0.0008323500000000, -0.0009417800000000, 0.0000996800000000 ] - [ 0.0001176600000000, 0.0003290900000000, -0.0003818100000000 ] - [ 0.0000967200000000, -0.0001714200000000, 0.0001060600000000 ] - [ 0.0000031700000000, -0.0007716900000000, 0.0002634000000000 ] - [ -0.0000244000000000, -0.0004527000000000, 0.0002273600000000 ] - [ -0.0001581400000000, -0.0004679700000000, -0.0002165600000000 ] - [ -0.0001840100000000, -0.0010200000000000, -0.0008095200000000 ] - [ 0.0000517000000000, -0.0001216000000000, -0.0000340500000000 ] - [ 0.0002001300000000, 0.0002832000000000, 0.0002234700000000 ] - [ 0.0001302400000000, 0.0015147000000000, -0.0012883900000000 ] - [ 0.0002302200000000, 0.0001383900000000, 0.0000414900000000 ] - [ -0.0001561600000000, -0.0011713700000000, -0.0000308200000000 ] - [ 0.0001449500000000, -0.0003434600000000, -0.0000749900000000 ] - [ 0.0000259000000000, -0.0000689900000000, 0.0002322500000000 ] - [ -0.0002834900000000, 0.0025280900000000, 0.0005902400000000 ] - [ 0.0000032000000000, -0.0004182300000000, 0.0001603700000000 ] - [ -0.0001831800000000, -0.0018090600000000, -0.0002360000000000 ] - [ 0.0000840000000000, -0.0015368300000000, -0.0004112000000000 ] - [ -0.0000432700000000, -0.0004657900000000, -0.0000981400000000 ] - [ -0.0016238000000000, 0.0061332800000000, -0.0022335700000000 ] - [ 0.0000005300000000, 0.0000013600000000, -0.0004041200000000 ] - [ -0.0000945200000000, -0.0004185700000000, -0.0003418500000000 ] - [ -0.0000323100000000, 0.0000865300000000, -0.0002391200000000 ] - [ 0.0001960600000000, 0.0010118800000000, -0.0001476300000000 ] - [ -0.0000191400000000, 0.0004576600000000, -0.0001102100000000 ] - [ -0.0000174600000000, 0.0004766500000000, 0.0000628900000000 ] - [ 0.0001069000000000, 0.0006758800000000, -0.0009232100000000 ] - [ 0.0001152500000000, -0.0000416800000000, 0.0004404600000000 ] - [ 0.0000221900000000, -0.0009868500000000, 0.0011476200000000 ] - [ -0.0003002500000000, -0.0001660900000000, -0.0000661700000000 ] - [ -0.0003509900000000, -0.0007605500000000, -0.0000281100000000 ] - [ -0.0001904500000000, 0.0003400500000000, 0.0000476800000000 ] - [ 0.0011151000000000, 0.0018506900000000, -0.0007313000000000 ] - [ -0.0002983300000000, -0.0001626000000000, 0.0000660400000000 ] - [ 0.0005068300000000, -0.0006123600000000, 0.0009011200000000 ] - [ -0.0002015800000000, 0.0000413900000000, -0.0000352400000000 ] - [ -0.0007010900000000, 0.0001448100000000, -0.0011962600000000 ] - [ -0.0006121500000000, 0.0002181000000000, -0.0002188400000000 ] - [ 0.0004415900000000, 0.0005121600000000, -0.0002964000000000 ] - [ 0.0017524300000000, -0.0002075300000000, 0.0004813200000000 ] - [ -0.0008721300000000, -0.0007829800000000, 0.0004001600000000 ] - [ -0.0003443900000000, 0.0006032400000000, 0.0011096700000000 ] - [ 0.0002554000000000, 0.0001718100000000, 0.0000591400000000 ] - [ 0.0007723300000000, -0.0004232000000000, -0.0006834300000000 ] - [ 0.0001692200000000, -0.0000075600000000, -0.0000444200000000 ] - [ -0.0003564400000000, 0.0005979000000000, 0.0002851800000000 ] - [ 0.0001404000000000, 0.0006612400000000, 0.0002227200000000 ] - [ 0.0001331500000000, -0.0004097100000000, -0.0001471500000000 ] - [ 0.0000913200000000, -0.0005214600000000, -0.0001770500000000 ] - [ -0.0007211400000000, -0.0007322700000000, -0.0003180200000000 ] - [ 0.0006009100000000, -0.0003914000000000, -0.0001649400000000 ] - [ 0.0007655300000000, 0.0001340300000000, 0.0002810200000000 ] - [ -0.0010548300000000, -0.0000432500000000, -0.0000161800000000 ] - [ -0.0000279000000000, -0.0002402800000000, -0.0000588100000000 ] - [ 0.0000389600000000, -0.0001887400000000, -0.0000508000000000 ] - [ -0.0001498400000000, 0.0007720300000000, 0.0000310400000000 ] - [ 0.0001119400000000, 0.0004383000000000, 0.0001753300000000 ] - [ 0.0003615900000000, 0.0003807300000000, -0.0006279900000000 ] - [ 0.0002733700000000, 0.0004888600000000, 0.0001461300000000 ] - [ 0.0005175800000000, -0.0010813700000000, 0.0000237400000000 ] - [ -0.0001260200000000, 0.0001207300000000, 0.0000873900000000 ] - [ -0.0021873900000000, -0.0272658100000000, -0.0021398900000000 ] - [ -0.0002542700000000, -0.0009813200000000, -0.0000742000000000 ] - [ 0.0001329400000000, 0.0022227200000000, -0.0001808600000000 ] - [ -0.0001951500000000, 0.0001341600000000, 0.0000047300000000 ] - [ 0.0020022700000000, -0.0047978000000000, 0.0010916600000000 ] - [ -0.0000837600000000, -0.0008505000000000, 0.0001709000000000 ] - [ -0.0000802200000000, 0.0009832100000000, -0.0000148200000000 ] - [ 0.0000710800000000, 0.0000405100000000, 0.0001055100000000 ] - [ 0.0007389600000000, -0.0001403200000000, 0.0000204000000000 ] - [ -0.0008066000000000, 0.0021765500000000, 0.0030289400000000 ] - [ -0.0010747700000000, -0.0006625400000000, -0.0001768300000000 ] - [ 0.0047064300000000, 0.0008983300000000, -0.0027428800000000 ] - [ -0.0000339200000000, 0.0008156900000000, -0.0002066800000000 ] - [ 0.0000199500000000, 0.0019150400000000, -0.0004103900000000 ] - [ 0.0000150300000000, -0.0002622900000000, -0.0001552900000000 ] - [ -0.0015085900000000, -0.0037997900000000, 0.0020499600000000 ] - [ 0.0013587200000000, 0.0021706800000000, 0.0043768600000000 ] - [ -0.0005555200000000, 0.0000868100000000, 0.0002956500000000 ] - [ -0.0042851000000000, 0.0038002900000000, -0.0025256500000000 ] - [ 0.0008442500000000, 0.0007212700000000, 0.0000740500000000 ] - [ -0.0002892200000000, 0.0006772800000000, -0.0002144800000000 ] - [ -0.0002556100000000, 0.0003962400000000, -0.0000216600000000 ] - [ -0.0004085900000000, 0.0003103500000000, -0.0001092900000000 ] - [ -0.0002584500000000, 0.0002854500000000, -0.0002121000000000 ] - [ 0.0003284000000000, 0.0008308800000000, 0.0000400800000000 ] - [ 0.0005599400000000, 0.0021328500000000, -0.0003069300000000 ] - [ 0.0002587500000000, -0.0000551000000000, 0.0000046200000000 ] - [ -0.0009261000000000, -0.0017877000000000, 0.0001798500000000 ] - [ 0.0003458700000000, -0.0003102300000000, -0.0001198900000000 ] - [ -0.0003569200000000, 0.0047380300000000, -0.0038148900000000 ] - [ 0.0003002400000000, -0.0003111600000000, 0.0002346300000000 ] - [ 0.0003270400000000, 0.0047640400000000, 0.0047938300000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005789000000000, 0.0017803400000000, 0.0000044600000000 ] - [ 0.0000425800000000, 0.0018401500000000, -0.0000245300000000 ] - [ 0.0000537600000000, -0.0002001200000000, -0.0001783300000000 ] - [ -0.0001139400000000, -0.0002236200000000, -0.0001732300000000 ] - [ -0.0009932700000000, -0.0004337000000000, 0.0007793000000000 ] - [ 0.0009211100000000, -0.0000394600000000, 0.0007135000000000 ] - [ 0.0006817300000000, -0.0000674200000000, -0.0000306000000000 ] - [ -0.0007268300000000, -0.0002696900000000, -0.0001417500000000 ] - [ 0.0000209400000000, -0.0007530700000000, 0.0001679200000000 ] - [ 0.0001578100000000, -0.0006956100000000, 0.0001353100000000 ] - [ -0.0001171500000000, 0.0000942700000000, -0.0000446500000000 ] - [ -0.0001127000000000, -0.0000273000000000, 0.0003129400000000 ] - [ -0.0002893600000000, -0.0003180900000000, -0.0001364000000000 ] - [ 0.0001466800000000, -0.0002478400000000, -0.0001276300000000 ] - [ 0.0001051000000000, -0.0003155700000000, -0.0000385600000000 ] - [ -0.0002633400000000, -0.0003782700000000, -0.0001171500000000 ] - [ 0.0001020000000000, 0.0005190900000000, -0.0001751000000000 ] - [ -0.0001872900000000, 0.0017027100000000, -0.0002440100000000 ] - [ -0.0001976600000000, 0.0001000400000000, -0.0000785800000000 ] - [ -0.0039567100000000, -0.0045707500000000, -0.0009134200000000 ] - [ -0.0001946300000000, -0.0004098100000000, 0.0000708600000000 ] - [ -0.0006357600000000, -0.0012966100000000, 0.0005057700000000 ] - [ -0.0003215000000000, -0.0000384600000000, -0.0000894000000000 ] - [ -0.0001865100000000, 0.0003450000000000, -0.0002693000000000 ] - [ 0.0001277000000000, 0.0007167800000000, 0.0006241600000000 ] - [ 0.0001716400000000, -0.0001301300000000, 0.0000319900000000 ] - [ 0.0001910200000000, -0.0007849700000000, -0.0004407400000000 ] - [ 0.0003984800000000, -0.0003264400000000, -0.0001187400000000 ] - [ 0.0004249100000000, 0.0014335100000000, -0.0001563800000000 ] - [ 0.0001881000000000, 0.0004523000000000, -0.0000793700000000 ] - [ 0.0047852000000000, -0.0065331100000000, -0.0030724400000000 ] - [ 0.0004709100000000, -0.0000361400000000, 0.0000559500000000 ] - [ 0.0000591800000000, 0.0001617400000000, -0.0000018100000000 ] - [ -0.0014892300000000, 0.0027601500000000, 0.0003255800000000 ] - [ -0.0004215400000000, 0.0003461300000000, 0.0000957000000000 ] - [ 0.0002994600000000, 0.0014090900000000, -0.0000515500000000 ] - [ -0.0000202600000000, -0.0009514200000000, 0.0006509500000000 ] - [ 0.0000026900000000, -0.0004444700000000, 0.0001711600000000 ] - [ 0.0000950900000000, 0.0001588600000000, 0.0000147100000000 ] - [ 0.0001228000000000, -0.0001618800000000, 0.0000504200000000 ] - [ 0.0000595400000000, -0.0001475700000000, -0.0000612100000000 ] - [ 0.0000865600000000, 0.0004052000000000, 0.0005359100000000 ] - [ -0.0001512200000000, -0.0004925700000000, -0.0002436100000000 ] - [ -0.0002993700000000, -0.0008878600000000, -0.0005034400000000 ] - [ 0.0003026100000000, -0.0016891400000000, 0.0012759300000000 ] - [ 0.0002072100000000, -0.0003046900000000, -0.0000423800000000 ] - [ 0.0005925600000000, 0.0010046600000000, 0.0000305100000000 ] - [ 0.0002911600000000, 0.0001785600000000, 0.0000735300000000 ] - [ 0.0000116700000000, -0.0004211000000000, 0.0001912400000000 ] - [ 0.0003244100000000, -0.0030396000000000, -0.0001145800000000 ] - [ 0.0000347100000000, -0.0000701100000000, 0.0002636600000000 ] - [ 0.0002209800000000, 0.0013169900000000, 0.0006574300000000 ] - [ -0.0001207500000000, 0.0010503000000000, -0.0000116300000000 ] - [ 0.0000043600000000, -0.0000235900000000, -0.0003266300000000 ] - [ 0.0015045200000000, -0.0061008800000000, 0.0016059400000000 ] - [ -0.0000386600000000, -0.0004901000000000, -0.0000213700000000 ] - [ 0.0000572000000000, 0.0009073000000000, -0.0000822300000000 ] - [ -0.0000053600000000, 0.0004022400000000, -0.0001852400000000 ] - [ -0.0002332000000000, -0.0005206000000000, -0.0002803000000000 ] - [ -0.0000186500000000, 0.0000315500000000, -0.0003141700000000 ] - [ 0.0000556500000000, 0.0000118000000000, 0.0003622200000000 ] - [ -0.0000661000000000, -0.0001920400000000, 0.0013576900000000 ] - [ -0.0000760700000000, 0.0005313100000000, -0.0000154800000000 ] - [ 0.0000149500000000, 0.0014767200000000, -0.0007207100000000 ] - [ -0.0001355800000000, 0.0003309900000000, 0.0000671600000000 ] - [ -0.0000854000000000, 0.0009281700000000, 0.0000297300000000 ] - [ -0.0002471300000000, -0.0001740800000000, -0.0000462200000000 ] - [ -0.0015316700000000, -0.0016731500000000, 0.0006990800000000 ] - [ -0.0001377600000000, -0.0000031400000000, -0.0000650300000000 ] - [ -0.0009450900000000, 0.0004432100000000, -0.0009052200000000 ] - [ -0.0002357100000000, -0.0002062600000000, 0.0000363900000000 ] - [ 0.0002590400000000, -0.0003067300000000, 0.0011965000000000 ] - [ 0.0006747700000000, -0.0000161500000000, 0.0001688800000000 ] - [ -0.0003799000000000, -0.0003070500000000, 0.0002476200000000 ] - [ -0.0016844700000000, 0.0004174000000000, -0.0005320300000000 ] - [ 0.0009315300000000, 0.0009901600000000, -0.0004502700000000 ] - [ 0.0007819600000000, -0.0004429700000000, -0.0011196900000000 ] - [ 0.0001809200000000, -0.0000067800000000, -0.0000614800000000 ] - [ -0.0003324500000000, 0.0005921500000000, 0.0006796900000000 ] - [ 0.0002673700000000, 0.0001735600000000, 0.0000426500000000 ] - [ 0.0004202700000000, -0.0008111700000000, -0.0003404500000000 ] - [ -0.0000771400000000, -0.0008728100000000, -0.0002776500000000 ] - [ -0.0000693100000000, 0.0002014300000000, 0.0000954000000000 ] - [ -0.0000288500000000, 0.0003130100000000, 0.0001252400000000 ] - [ 0.0006582200000000, 0.0005223800000000, 0.0003720700000000 ] - [ -0.0006667000000000, 0.0001827900000000, 0.0002182200000000 ] - [ -0.0008250100000000, -0.0003401800000000, -0.0002299900000000 ] - [ 0.0009898700000000, -0.0001605400000000, 0.0000656400000000 ] - [ -0.0000348500000000, 0.0004494700000000, 0.0001098700000000 ] - [ -0.0001035400000000, 0.0003979400000000, 0.0001016300000000 ] - [ 0.0000834400000000, -0.0005625000000000, 0.0000220400000000 ] - [ -0.0001744300000000, -0.0002296700000000, -0.0001249800000000 ] - [ -0.0003656100000000, 0.0001118500000000, 0.0009390400000000 ] - [ -0.0001759300000000, 0.0001254100000000, 0.0001314100000000 ] - [ -0.0004177200000000, 0.0016966000000000, 0.0002533400000000 ] - [ 0.0002244700000000, 0.0004956400000000, 0.0001897300000000 ] - [ 0.0017196100000000, 0.0260465400000000, 0.0019661200000000 ] - [ -0.0002973200000000, 0.0002549800000000, -0.0000380200000000 ] - [ -0.0006847300000000, -0.0029536300000000, 0.0000707000000000 ] - [ -0.0003572500000000, -0.0008625600000000, -0.0001161900000000 ] - [ -0.0018518200000000, 0.0040783800000000, -0.0008113900000000 ] - [ 0.0002234500000000, 0.0001211900000000, 0.0001136500000000 ] - [ 0.0002188100000000, -0.0017167100000000, 0.0003016300000000 ] - [ 0.0000703700000000, -0.0007720400000000, 0.0001784500000000 ] - [ -0.0008781500000000, -0.0005875400000000, -0.0003072300000000 ] - [ 0.0006697300000000, -0.0029179100000000, -0.0033340800000000 ] - [ 0.0009325000000000, -0.0000699500000000, -0.0001081600000000 ] - [ -0.0048149500000000, -0.0016412500000000, 0.0024400700000000 ] - [ -0.0001057900000000, -0.0000855100000000, -0.0000766400000000 ] - [ -0.0001586200000000, -0.0011855600000000, 0.0001289900000000 ] - [ -0.0001540700000000, 0.0009947300000000, -0.0001278400000000 ] - [ 0.0013616300000000, 0.0045286700000000, -0.0023371200000000 ] - [ -0.0012298600000000, -0.0014267700000000, -0.0041196900000000 ] - [ 0.0006978200000000, 0.0006461800000000, -0.0000128300000000 ] - [ 0.0044105300000000, -0.0030541400000000, 0.0027984100000000 ] - [ -0.0007028200000000, 0.0000068200000000, 0.0002115500000000 ] - [ -0.0002649700000000, 0.0000571100000000, 0.0001022300000000 ] - [ -0.0002967800000000, 0.0003320800000000, -0.0000893100000000 ] - [ -0.0001401500000000, 0.0004111000000000, -0.0000038200000000 ] - [ -0.0002936600000000, 0.0004400300000000, 0.0001008100000000 ] - [ 0.0002242200000000, -0.0001034200000000, 0.0000706100000000 ] - [ -0.0000079800000000, -0.0014058100000000, 0.0004151500000000 ] - [ 0.0002942800000000, 0.0007827700000000, 0.0001066500000000 ] - [ 0.0014781300000000, 0.0025172900000000, -0.0000330400000000 ] - [ 0.0002068300000000, -0.0004157200000000, 0.0002312500000000 ] - [ 0.0009097100000000, -0.0054950200000000, 0.0039699900000000 ] - [ 0.0002528700000000, -0.0004168800000000, -0.0001234200000000 ] - [ 0.0002297300000000, -0.0054694200000000, -0.0046438800000000 ]- atom: 97 displacement: [ -0.0000188321081260, 0.0000000000000000, 0.0099999822675695 ] forces: - [ 0.0000521600000000, 0.0001576700000000, -0.0019259600000000 ] - [ -0.0002203700000000, 0.0002623500000000, -0.0016487900000000 ] - [ -0.0000824300000000, 0.0003329400000000, -0.0002837700000000 ] - [ -0.0000322300000000, 0.0002710100000000, -0.0002656000000000 ] - [ -0.0001751000000000, 0.0000347600000000, 0.0000530600000000 ] - [ 0.0001916000000000, 0.0001846500000000, -0.0000175000000000 ] - [ -0.0007612300000000, 0.0013256500000000, -0.0000536000000000 ] - [ 0.0007560000000000, 0.0009709600000000, 0.0001178800000000 ] - [ 0.0000904500000000, -0.0003416700000000, 0.0002364500000000 ] - [ 0.0000603200000000, -0.0004060300000000, 0.0002262400000000 ] - [ 0.0011957000000000, -0.0007985800000000, 0.0014108500000000 ] - [ -0.0010179000000000, -0.0003128800000000, 0.0012249500000000 ] - [ -0.0001057400000000, -0.0002809200000000, 0.0002665000000000 ] - [ -0.0000270000000000, -0.0002820900000000, 0.0001529700000000 ] - [ -0.0000318500000000, -0.0001698800000000, 0.0001571200000000 ] - [ -0.0001705800000000, -0.0002737300000000, 0.0001704100000000 ] - [ -0.0000460400000000, 0.0003354800000000, -0.0000374900000000 ] - [ -0.0003207100000000, 0.0007046700000000, 0.0000753300000000 ] - [ 0.0002315900000000, 0.0002934500000000, 0.0000612500000000 ] - [ 0.0017142000000000, 0.0012209100000000, 0.0015401400000000 ] - [ -0.0002248500000000, -0.0001655900000000, -0.0002154500000000 ] - [ 0.0005557200000000, -0.0005333200000000, -0.0022461100000000 ] - [ -0.0002536500000000, -0.0002334100000000, -0.0000719800000000 ] - [ -0.0001746100000000, -0.0001365600000000, -0.0002785400000000 ] - [ 0.0003907100000000, -0.0003666100000000, -0.0005177300000000 ] - [ 0.0003267900000000, -0.0002349900000000, -0.0000982100000000 ] - [ 0.0004612300000000, 0.0004393100000000, -0.0006853400000000 ] - [ 0.0003962000000000, -0.0002338500000000, -0.0001875100000000 ] - [ 0.0004282700000000, 0.0006473700000000, 0.0001140900000000 ] - [ 0.0002266600000000, 0.0002528500000000, 0.0000440500000000 ] - [ -0.0029860600000000, 0.0031934200000000, 0.0037033200000000 ] - [ 0.0000677400000000, 0.0002365500000000, 0.0001502600000000 ] - [ -0.0002734300000000, 0.0003078900000000, 0.0002142100000000 ] - [ -0.0006015900000000, 0.0002404100000000, 0.0017612900000000 ] - [ -0.0003082400000000, 0.0002011600000000, 0.0001542700000000 ] - [ -0.0003668800000000, 0.0003345600000000, 0.0013464800000000 ] - [ -0.0007188100000000, -0.0007589300000000, -0.0026186500000000 ] - [ 0.0000637800000000, -0.0002818500000000, -0.0000928700000000 ] - [ -0.0000291400000000, -0.0002441000000000, -0.0001752400000000 ] - [ 0.0000830800000000, -0.0003112700000000, 0.0000184500000000 ] - [ -0.0001415200000000, -0.0003429200000000, -0.0002305600000000 ] - [ 0.0000207900000000, -0.0003753500000000, -0.0002129700000000 ] - [ -0.0001098000000000, -0.0002993400000000, -0.0003614800000000 ] - [ -0.0003034200000000, 0.0007731000000000, -0.0013157800000000 ] - [ 0.0040485700000000, -0.0016611400000000, 0.0041829800000000 ] - [ 0.0004911700000000, -0.0001027600000000, 0.0001042300000000 ] - [ 0.0003624700000000, 0.0002148100000000, 0.0001456100000000 ] - [ 0.0003015800000000, -0.0000368800000000, 0.0000536300000000 ] - [ 0.0000549200000000, -0.0000840000000000, 0.0004388600000000 ] - [ 0.0016119800000000, -0.0014514400000000, 0.0037944600000000 ] - [ 0.0000180800000000, -0.0002773400000000, 0.0002842500000000 ] - [ 0.0000109200000000, -0.0006053500000000, 0.0002528300000000 ] - [ 0.0002905800000000, -0.0004620000000000, 0.0008789200000000 ] - [ -0.0000823700000000, -0.0003200500000000, -0.0000145700000000 ] - [ 0.0004107700000000, -0.0004045400000000, 0.0017105100000000 ] - [ 0.0000268700000000, -0.0003422700000000, -0.0000103700000000 ] - [ -0.0000156300000000, 0.0001656400000000, -0.0005455200000000 ] - [ -0.0000298600000000, 0.0002428400000000, -0.0003127800000000 ] - [ -0.0002308400000000, -0.0001853200000000, -0.0024218800000000 ] - [ -0.0000614100000000, 0.0000612000000000, -0.0005102600000000 ] - [ -0.0000275900000000, 0.0002936300000000, 0.0000735300000000 ] - [ 0.0000796500000000, -0.0010376800000000, -0.0009172400000000 ] - [ -0.0000003000000000, 0.0002882300000000, 0.0000613600000000 ] - [ -0.0002768000000000, 0.0008655900000000, -0.0005000300000000 ] - [ -0.0003086900000000, 0.0000055200000000, -0.0000020700000000 ] - [ -0.0002835700000000, 0.0000797700000000, 0.0000898300000000 ] - [ -0.0005071400000000, 0.0000716100000000, 0.0000722600000000 ] - [ -0.0022125600000000, 0.0014762300000000, 0.0018844900000000 ] - [ -0.0001080600000000, -0.0000206400000000, -0.0000472500000000 ] - [ -0.0004446600000000, 0.0007282700000000, -0.0005775300000000 ] - [ -0.0000006700000000, -0.0002082800000000, -0.0000265200000000 ] - [ 0.0003753100000000, -0.0007544000000000, -0.0006302100000000 ] - [ -0.0006066900000000, -0.0007904900000000, -0.0000890300000000 ] - [ 0.0003175700000000, -0.0004775700000000, 0.0000204400000000 ] - [ -0.0006239600000000, 0.0002008000000000, -0.0002225600000000 ] - [ 0.0008064400000000, 0.0006974100000000, -0.0003032800000000 ] - [ 0.0005846900000000, 0.0009304100000000, -0.0007097600000000 ] - [ 0.0000590900000000, 0.0001826400000000, -0.0000752600000000 ] - [ -0.0001430000000000, -0.0003291800000000, -0.0006125800000000 ] - [ 0.0001135700000000, 0.0000249500000000, -0.0000701100000000 ] - [ 0.0009135100000000, 0.0001938700000000, 0.0001241100000000 ] - [ -0.0007810600000000, 0.0000663600000000, -0.0002357000000000 ] - [ 0.0000548500000000, -0.0001950200000000, -0.0000197200000000 ] - [ -0.0000941300000000, -0.0001060200000000, 0.0000040200000000 ] - [ -0.0005754400000000, -0.0005208000000000, 0.0005783100000000 ] - [ 0.0001076300000000, -0.0001715300000000, 0.0002023900000000 ] - [ -0.0004086800000000, 0.0001343700000000, 0.0005951400000000 ] - [ 0.0005053900000000, 0.0002245600000000, 0.0007990600000000 ] - [ 0.0000888600000000, 0.0001535100000000, -0.0000876200000000 ] - [ -0.0001507600000000, 0.0001882600000000, -0.0000471000000000 ] - [ 0.0010502100000000, -0.0005520600000000, -0.0009454500000000 ] - [ -0.0011210900000000, -0.0000678000000000, -0.0005789300000000 ] - [ 0.0001717300000000, 0.0003920900000000, 0.0026168300000000 ] - [ 0.0000364600000000, 0.0003492600000000, 0.0003300000000000 ] - [ 0.0001161100000000, 0.0004531800000000, 0.0009491100000000 ] - [ 0.0000844600000000, 0.0002912300000000, 0.0002848900000000 ] - [ -0.0008218100000000, -0.0024767500000000, -0.0276651300000000 ] - [ -0.0003215100000000, -0.0003842600000000, -0.0006309700000000 ] - [ -0.0003568500000000, -0.0004926800000000, -0.0006147200000000 ] - [ -0.0002743000000000, -0.0003057800000000, -0.0002676700000000 ] - [ -0.0041399500000000, -0.0018146000000000, 0.0062149200000000 ] - [ 0.0008766100000000, -0.0004151800000000, 0.0003498000000000 ] - [ -0.0000035000000000, -0.0002309400000000, 0.0003699200000000 ] - [ 0.0002219000000000, -0.0003423300000000, 0.0001866600000000 ] - [ 0.0005256200000000, -0.0000888300000000, -0.0004575700000000 ] - [ -0.0004867400000000, 0.0002244700000000, -0.0012242400000000 ] - [ 0.0003597500000000, -0.0003362700000000, -0.0001138600000000 ] - [ -0.0021191900000000, -0.0046615100000000, -0.0005763500000000 ] - [ -0.0002072000000000, 0.0003262100000000, -0.0001089400000000 ] - [ 0.0000037100000000, -0.0001992600000000, 0.0001448900000000 ] - [ -0.0010385400000000, 0.0004334200000000, 0.0000392400000000 ] - [ 0.0031136800000000, 0.0022374200000000, 0.0047451800000000 ] - [ 0.0010212500000000, 0.0051179200000000, -0.0013589100000000 ] - [ -0.0003086800000000, 0.0004834200000000, -0.0000921100000000 ] - [ 0.0018603500000000, -0.0012032200000000, 0.0008260600000000 ] - [ -0.0004621300000000, 0.0003479000000000, 0.0001518800000000 ] - [ -0.0003049600000000, 0.0005195900000000, 0.0024623000000000 ] - [ -0.0002380500000000, 0.0003312700000000, 0.0002451800000000 ] - [ -0.0000974700000000, 0.0004215000000000, 0.0018924600000000 ] - [ -0.0003140300000000, 0.0005223000000000, 0.0003295100000000 ] - [ 0.0003108600000000, 0.0003502700000000, 0.0002107200000000 ] - [ 0.0001809600000000, 0.0000024800000000, 0.0004017500000000 ] - [ 0.0002874400000000, 0.0003146100000000, 0.0004429600000000 ] - [ -0.0000864200000000, 0.0004771800000000, 0.0092751600000000 ] - [ 0.0002777300000000, -0.0005446900000000, -0.0001891300000000 ] - [ 0.0004507400000000, -0.0050951800000000, -0.0022463700000000 ] - [ 0.0001915500000000, -0.0001897300000000, -0.0001890500000000 ] - [ 0.0000708900000000, 0.0035223100000000, -0.0022307300000000 ]- atom: 97 displacement: [ 0.0000188321081260, 0.0000000000000000, -0.0099999822675695 ] forces: - [ -0.0001880700000000, 0.0004792500000000, 0.0016313900000000 ] - [ 0.0000765400000000, 0.0003750300000000, 0.0013544900000000 ] - [ -0.0000559400000000, 0.0003066200000000, -0.0000157200000000 ] - [ -0.0001076700000000, 0.0003689500000000, -0.0000332500000000 ] - [ 0.0003177400000000, 0.0006074700000000, 0.0002420300000000 ] - [ -0.0000563100000000, 0.0004560200000000, 0.0003124100000000 ] - [ 0.0009006200000000, -0.0006858200000000, 0.0003538800000000 ] - [ -0.0006210900000000, -0.0003338000000000, 0.0001814000000000 ] - [ 0.0000479300000000, -0.0002992800000000, 0.0000630700000000 ] - [ 0.0000779900000000, -0.0002341300000000, 0.0000731100000000 ] - [ -0.0010596900000000, 0.0001596900000000, -0.0011148200000000 ] - [ 0.0011590500000000, -0.0003266700000000, -0.0009281500000000 ] - [ -0.0000345300000000, -0.0003597700000000, -0.0005658700000000 ] - [ -0.0001109200000000, -0.0003588600000000, -0.0004519100000000 ] - [ -0.0001071000000000, -0.0004688700000000, -0.0004560400000000 ] - [ 0.0000312000000000, -0.0003650900000000, -0.0004698600000000 ] - [ -0.0000579300000000, 0.0002780100000000, -0.0002395500000000 ] - [ 0.0002155800000000, -0.0000920500000000, -0.0003505600000000 ] - [ -0.0003350200000000, 0.0003196800000000, -0.0003382500000000 ] - [ -0.0017305400000000, -0.0005382500000000, -0.0017655700000000 ] - [ -0.0003111900000000, -0.0002968200000000, 0.0002628300000000 ] - [ -0.0010970700000000, 0.0000710200000000, 0.0022968100000000 ] - [ -0.0002827500000000, -0.0002288300000000, 0.0001190100000000 ] - [ -0.0003615600000000, -0.0003257500000000, 0.0003250500000000 ] - [ 0.0001462800000000, -0.0000940700000000, 0.0004693800000000 ] - [ 0.0002092000000000, -0.0002273100000000, 0.0000505600000000 ] - [ 0.0000757900000000, -0.0009080700000000, 0.0006365600000000 ] - [ 0.0001393800000000, -0.0002291100000000, 0.0001397100000000 ] - [ 0.0001085200000000, -0.0001846500000000, -0.0001609700000000 ] - [ 0.0003093700000000, 0.0002093100000000, -0.0000914500000000 ] - [ 0.0033469200000000, -0.0026050800000000, -0.0036079300000000 ] - [ 0.0004683000000000, 0.0002253500000000, -0.0001975800000000 ] - [ -0.0002636200000000, 0.0001546300000000, -0.0001667700000000 ] - [ 0.0000788300000000, 0.0001904100000000, -0.0017113600000000 ] - [ -0.0002283400000000, 0.0002609100000000, -0.0001068000000000 ] - [ -0.0001683000000000, 0.0001265700000000, -0.0013018200000000 ] - [ 0.0008241700000000, 0.0001493700000000, 0.0028948000000000 ] - [ 0.0000384800000000, -0.0003314200000000, 0.0003694400000000 ] - [ 0.0001322700000000, -0.0003696300000000, 0.0004523000000000 ] - [ 0.0000197700000000, -0.0003026300000000, 0.0002584600000000 ] - [ 0.0000384400000000, -0.0002703600000000, -0.0000467600000000 ] - [ -0.0001259100000000, -0.0002367700000000, -0.0000681800000000 ] - [ 0.0000064700000000, -0.0003148900000000, 0.0000839500000000 ] - [ 0.0001979300000000, -0.0013903200000000, 0.0010370100000000 ] - [ -0.0038596000000000, 0.0014802800000000, -0.0044681200000000 ] - [ -0.0000532700000000, -0.0000632600000000, -0.0001058100000000 ] - [ 0.0000767800000000, -0.0003788800000000, -0.0001473800000000 ] - [ 0.0001368200000000, -0.0001298900000000, -0.0000551300000000 ] - [ -0.0000189900000000, -0.0004027900000000, -0.0000157800000000 ] - [ -0.0015189400000000, 0.0008451300000000, -0.0030757500000000 ] - [ 0.0000174400000000, -0.0002099900000000, 0.0001378500000000 ] - [ 0.0000253200000000, 0.0001200300000000, 0.0001708700000000 ] - [ -0.0003282500000000, -0.0000245800000000, -0.0013006700000000 ] - [ 0.0000456500000000, -0.0001667900000000, -0.0004088900000000 ] - [ -0.0004583200000000, -0.0000201100000000, -0.0021545600000000 ] - [ -0.0000639200000000, -0.0001454800000000, -0.0004126100000000 ] - [ -0.0000205100000000, 0.0003243900000000, 0.0001236800000000 ] - [ -0.0000061700000000, 0.0002445900000000, -0.0001093600000000 ] - [ 0.0001937500000000, 0.0006655700000000, 0.0020001100000000 ] - [ 0.0000242400000000, 0.0004253600000000, 0.0000875100000000 ] - [ 0.0000637700000000, 0.0001940000000000, 0.0003491600000000 ] - [ -0.0000440400000000, 0.0015379300000000, 0.0013476500000000 ] - [ 0.0000356200000000, 0.0001988800000000, 0.0003615400000000 ] - [ 0.0003144400000000, -0.0003768900000000, 0.0009203900000000 ] - [ -0.0001309000000000, 0.0001608800000000, 0.0000033000000000 ] - [ -0.0001553400000000, 0.0000862200000000, -0.0000895700000000 ] - [ 0.0000684800000000, 0.0000941900000000, -0.0000716300000000 ] - [ 0.0019417000000000, -0.0012765100000000, -0.0020659000000000 ] - [ -0.0003302200000000, -0.0001455100000000, 0.0000493900000000 ] - [ 0.0000045600000000, -0.0008870800000000, 0.0005818300000000 ] - [ -0.0004381500000000, 0.0000421400000000, 0.0000279700000000 ] - [ -0.0008149500000000, 0.0005863400000000, 0.0006393000000000 ] - [ 0.0006686000000000, 0.0010034000000000, 0.0000349100000000 ] - [ -0.0002582100000000, 0.0006910600000000, -0.0000763800000000 ] - [ 0.0006765500000000, 0.0000087800000000, 0.0001659300000000 ] - [ -0.0007453500000000, -0.0004880500000000, 0.0002485800000000 ] - [ -0.0001418000000000, -0.0007591400000000, 0.0007116300000000 ] - [ 0.0003787700000000, -0.0000159200000000, 0.0000738600000000 ] - [ 0.0005805600000000, 0.0004965100000000, 0.0006137900000000 ] - [ 0.0003246200000000, 0.0001409100000000, 0.0000688900000000 ] - [ -0.0008488300000000, -0.0004001500000000, -0.0001735400000000 ] - [ 0.0008372100000000, -0.0002757400000000, 0.0001833700000000 ] - [ 0.0000052900000000, -0.0000139200000000, -0.0000340800000000 ] - [ 0.0001544900000000, -0.0001028600000000, -0.0000574700000000 ] - [ 0.0005151700000000, 0.0003126500000000, -0.0005281800000000 ] - [ -0.0001681700000000, -0.0000384400000000, -0.0001504600000000 ] - [ 0.0003481100000000, -0.0003487300000000, -0.0005401400000000 ] - [ -0.0005676300000000, -0.0004393000000000, -0.0007442100000000 ] - [ -0.0001500300000000, 0.0000569700000000, 0.0001420100000000 ] - [ 0.0000896800000000, 0.0000218300000000, 0.0001010500000000 ] - [ -0.0011067300000000, 0.0007552100000000, 0.0009993900000000 ] - [ 0.0010528300000000, 0.0002754800000000, 0.0006314600000000 ] - [ -0.0000854100000000, 0.0001955800000000, -0.0023356200000000 ] - [ 0.0000671500000000, 0.0002646400000000, -0.0000531200000000 ] - [ -0.0000149400000000, 0.0001612600000000, -0.0006720800000000 ] - [ 0.0000182800000000, 0.0003223500000000, -0.0000085700000000 ] - [ 0.0004495400000000, 0.0016325100000000, 0.0275675400000000 ] - [ -0.0002311800000000, -0.0003477500000000, 0.0005207300000000 ] - [ -0.0001964000000000, -0.0002397900000000, 0.0005038600000000 ] - [ -0.0002783600000000, -0.0004263300000000, 0.0001574200000000 ] - [ 0.0042445600000000, 0.0010928700000000, -0.0059166100000000 ] - [ -0.0007267600000000, -0.0003188800000000, -0.0000681300000000 ] - [ 0.0001510100000000, -0.0005038900000000, -0.0000892600000000 ] - [ -0.0000756400000000, -0.0003906000000000, 0.0000945300000000 ] - [ -0.0006732200000000, -0.0006457400000000, 0.0001772900000000 ] - [ 0.0003444100000000, -0.0009534600000000, 0.0009639400000000 ] - [ -0.0005063300000000, -0.0003941900000000, -0.0001694100000000 ] - [ 0.0019582200000000, 0.0039437100000000, 0.0003008100000000 ] - [ 0.0000615100000000, 0.0004055700000000, -0.0001723800000000 ] - [ -0.0001512500000000, 0.0009277200000000, -0.0004278800000000 ] - [ 0.0008885500000000, 0.0002990300000000, -0.0003224400000000 ] - [ -0.0032316200000000, -0.0014736700000000, -0.0050228800000000 ] - [ -0.0008784000000000, -0.0043989500000000, 0.0016599700000000 ] - [ 0.0004551800000000, 0.0002475700000000, 0.0003756900000000 ] - [ -0.0016928100000000, 0.0019302600000000, -0.0005342200000000 ] - [ 0.0006103900000000, 0.0003864700000000, 0.0001297100000000 ] - [ -0.0002490000000000, 0.0002021900000000, -0.0025764300000000 ] - [ -0.0003151000000000, 0.0003987100000000, -0.0003561600000000 ] - [ -0.0004540300000000, 0.0003160700000000, -0.0020039900000000 ] - [ -0.0002387400000000, 0.0002090400000000, -0.0004401200000000 ] - [ 0.0002411600000000, 0.0003808900000000, -0.0001001700000000 ] - [ 0.0003717800000000, 0.0007254600000000, -0.0002885900000000 ] - [ 0.0002649800000000, 0.0004166500000000, -0.0003322700000000 ] - [ 0.0006400600000000, 0.0002596100000000, -0.0092134200000000 ] - [ 0.0002745000000000, -0.0001863500000000, 0.0002986800000000 ] - [ 0.0000966200000000, 0.0043425100000000, 0.0023145500000000 ] - [ 0.0003607200000000, -0.0005408700000000, 0.0002990100000000 ] - [ 0.0004851600000000, -0.0042588900000000, 0.0023317700000000 ]- atom: 101 displacement: [ 0.0099999749786687, 0.0000000000000000, 0.0000223702033843 ] forces: - [ -0.0009344600000000, -0.0002774800000000, 0.0020184300000000 ] - [ 0.0006572300000000, 0.0003504500000000, -0.0003315700000000 ] - [ -0.0004580600000000, 0.0003259100000000, -0.0001324100000000 ] - [ 0.0003117300000000, 0.0002807200000000, -0.0001656900000000 ] - [ -0.0009195700000000, 0.0022103000000000, 0.0008032300000000 ] - [ 0.0006635300000000, 0.0001410000000000, 0.0001126600000000 ] - [ -0.0006308200000000, -0.0004270300000000, 0.0009786800000000 ] - [ 0.0006889700000000, 0.0004669300000000, 0.0000742300000000 ] - [ -0.0003147100000000, -0.0002999900000000, 0.0001389200000000 ] - [ 0.0004473000000000, -0.0003237300000000, 0.0001752600000000 ] - [ -0.0005954800000000, 0.0001068100000000, -0.0015044100000000 ] - [ 0.0007549800000000, -0.0003469700000000, 0.0003103400000000 ] - [ -0.0006088900000000, 0.0011580300000000, -0.0014549900000000 ] - [ 0.0005431700000000, -0.0004725500000000, -0.0000572400000000 ] - [ -0.0004879200000000, -0.0018964700000000, -0.0008055500000000 ] - [ 0.0004786900000000, -0.0001473100000000, -0.0000781600000000 ] - [ -0.0000306200000000, 0.0000260300000000, -0.0002648400000000 ] - [ -0.0003835600000000, 0.0007789600000000, -0.0000128500000000 ] - [ -0.0010189800000000, 0.0010283900000000, -0.0010863300000000 ] - [ -0.0001564900000000, -0.0004739400000000, 0.0004422000000000 ] - [ -0.0015481500000000, -0.0005532600000000, 0.0011283800000000 ] - [ -0.0006316500000000, 0.0001043600000000, -0.0006669000000000 ] - [ -0.0002951300000000, -0.0000644700000000, 0.0001964500000000 ] - [ -0.0005113600000000, -0.0005920800000000, -0.0000975700000000 ] - [ 0.0006936700000000, -0.0000741600000000, -0.0001583500000000 ] - [ -0.0001346100000000, -0.0003805500000000, 0.0001459600000000 ] - [ 0.0015114500000000, -0.0004308500000000, -0.0004622400000000 ] - [ -0.0003311700000000, -0.0000848000000000, 0.0002563500000000 ] - [ 0.0008054400000000, 0.0006219000000000, -0.0000352400000000 ] - [ -0.0000632400000000, 0.0001298300000000, 0.0000164800000000 ] - [ 0.0033141400000000, 0.0008388000000000, -0.0010933200000000 ] - [ -0.0003194400000000, 0.0003195200000000, 0.0001144200000000 ] - [ -0.0008929200000000, -0.0003928100000000, -0.0006581400000000 ] - [ -0.0007845000000000, 0.0012005800000000, 0.0012678800000000 ] - [ -0.0002266800000000, 0.0005042300000000, 0.0000435300000000 ] - [ -0.0003014200000000, -0.0000040600000000, -0.0001234200000000 ] - [ 0.0029283300000000, -0.0003173000000000, 0.0007472700000000 ] - [ -0.0004957700000000, -0.0003967600000000, 0.0000429500000000 ] - [ 0.0007605100000000, -0.0006978700000000, 0.0001288900000000 ] - [ -0.0002850900000000, -0.0001688900000000, 0.0001394800000000 ] - [ -0.0000549900000000, -0.0004651900000000, -0.0001831000000000 ] - [ -0.0001166200000000, -0.0001660900000000, 0.0000184500000000 ] - [ -0.0007751500000000, 0.0000445800000000, 0.0004863100000000 ] - [ -0.0006289800000000, -0.0007293200000000, -0.0010018200000000 ] - [ 0.0014559700000000, 0.0001804000000000, 0.0002554900000000 ] - [ -0.0004526500000000, -0.0002546500000000, -0.0000171200000000 ] - [ 0.0004900200000000, -0.0000540000000000, 0.0000230000000000 ] - [ -0.0000485500000000, -0.0001120200000000, -0.0000432900000000 ] - [ -0.0020184300000000, -0.0010291100000000, -0.0003816500000000 ] - [ 0.0097467800000000, -0.0023059000000000, -0.0016385700000000 ] - [ -0.0002099800000000, 0.0000784200000000, 0.0002521200000000 ] - [ 0.0002600700000000, -0.0003414300000000, 0.0001278200000000 ] - [ 0.0001479500000000, -0.0001825500000000, 0.0003595500000000 ] - [ -0.0001909900000000, -0.0003156300000000, -0.0004808800000000 ] - [ 0.0003239600000000, -0.0009284500000000, 0.0000049800000000 ] - [ -0.0003100100000000, 0.0000954000000000, -0.0006010800000000 ] - [ 0.0001380300000000, 0.0004680100000000, -0.0000569600000000 ] - [ -0.0002358900000000, -0.0001061800000000, -0.0002781200000000 ] - [ 0.0026747300000000, 0.0021120600000000, 0.0003583200000000 ] - [ -0.0020586200000000, 0.0004411400000000, 0.0004968900000000 ] - [ -0.0002494400000000, -0.0001178400000000, 0.0005240900000000 ] - [ 0.0003325900000000, 0.0007027400000000, 0.0000843500000000 ] - [ -0.0001567000000000, 0.0003348800000000, 0.0004170100000000 ] - [ 0.0001767800000000, 0.0001398700000000, -0.0003860200000000 ] - [ -0.0001542100000000, 0.0000043200000000, 0.0000213800000000 ] - [ -0.0002898400000000, 0.0001941300000000, -0.0000133300000000 ] - [ -0.0002356200000000, 0.0001756700000000, -0.0000064700000000 ] - [ -0.0007990800000000, -0.0001261700000000, -0.0000757100000000 ] - [ -0.0009227900000000, -0.0008286000000000, 0.0001964200000000 ] - [ -0.0004068200000000, 0.0006591000000000, -0.0003034600000000 ] - [ -0.0014403100000000, 0.0012257900000000, -0.0003205900000000 ] - [ -0.0004606500000000, -0.0009634400000000, 0.0004049600000000 ] - [ 0.0007869500000000, 0.0000876400000000, 0.0000547000000000 ] - [ -0.0006531500000000, 0.0001199800000000, -0.0000937900000000 ] - [ 0.0006628800000000, 0.0002413500000000, 0.0001224800000000 ] - [ -0.0005916200000000, -0.0000334000000000, -0.0000920600000000 ] - [ 0.0028848100000000, 0.0000021900000000, -0.0000004900000000 ] - [ -0.0004218300000000, 0.0001224200000000, 0.0000517800000000 ] - [ 0.0013454300000000, -0.0000789600000000, 0.0001416300000000 ] - [ -0.0003241000000000, 0.0002309500000000, -0.0000392900000000 ] - [ 0.0132755400000000, 0.0058509300000000, 0.0051675100000000 ] - [ -0.0021309000000000, 0.0002666900000000, -0.0001014300000000 ] - [ 0.0006638300000000, -0.0000508000000000, -0.0000577200000000 ] - [ -0.0005923500000000, -0.0000775600000000, -0.0000285800000000 ] - [ 0.0006012900000000, -0.0000402300000000, -0.0000928600000000 ] - [ -0.0006568900000000, -0.0001706200000000, 0.0000648400000000 ] - [ 0.0007572600000000, 0.0001200100000000, -0.0000276800000000 ] - [ -0.0006907900000000, -0.0002791100000000, 0.0001061700000000 ] - [ 0.0006046700000000, -0.0000261900000000, 0.0000244100000000 ] - [ -0.0005845100000000, 0.0002633900000000, 0.0000365000000000 ] - [ 0.0026896200000000, -0.0034888900000000, -0.0022269400000000 ] - [ -0.0022085100000000, 0.0001430300000000, -0.0003233700000000 ] - [ 0.0016585700000000, 0.0003902400000000, 0.0003523200000000 ] - [ -0.0006429500000000, 0.0001897900000000, -0.0000721600000000 ] - [ 0.0004535800000000, 0.0002042100000000, 0.0001799400000000 ] - [ -0.0004124100000000, 0.0004760600000000, -0.0000164300000000 ] - [ -0.0018065600000000, 0.0015772500000000, -0.0042496600000000 ] - [ 0.0010013400000000, -0.0005148100000000, 0.0007478500000000 ] - [ -0.0005221900000000, -0.0005111400000000, -0.0001322000000000 ] - [ 0.0000274600000000, -0.0003607900000000, 0.0000941300000000 ] - [ -0.0420202700000000, -0.0023637900000000, -0.0003883700000000 ] - [ 0.0032248100000000, -0.0004303100000000, 0.0001618000000000 ] - [ -0.0008609200000000, -0.0003667500000000, 0.0001275400000000 ] - [ 0.0010591700000000, -0.0004994400000000, 0.0001472000000000 ] - [ -0.0007451700000000, 0.0001977000000000, 0.0003528700000000 ] - [ 0.0005721900000000, -0.0009796200000000, -0.0008039500000000 ] - [ -0.0007442100000000, -0.0009640800000000, -0.0004296000000000 ] - [ 0.0005716100000000, 0.0002311100000000, 0.0002460700000000 ] - [ -0.0006826100000000, 0.0009511500000000, -0.0002259500000000 ] - [ 0.0004417000000000, -0.0001615700000000, -0.0001458200000000 ] - [ 0.0099257800000000, -0.0030386000000000, -0.0010764000000000 ] - [ 0.0066213100000000, 0.0025219900000000, 0.0006505300000000 ] - [ -0.0010591800000000, 0.0000666700000000, 0.0001304800000000 ] - [ 0.0012439500000000, 0.0005969400000000, 0.0002249900000000 ] - [ -0.0010610000000000, 0.0004165000000000, 0.0002283500000000 ] - [ 0.0011009000000000, 0.0002888500000000, 0.0001086300000000 ] - [ -0.0008323200000000, -0.0009388700000000, 0.0008889300000000 ] - [ 0.0007447700000000, 0.0009856800000000, -0.0004344100000000 ] - [ -0.0010892600000000, 0.0047162000000000, 0.0017227700000000 ] - [ 0.0007414300000000, -0.0004111700000000, -0.0005884700000000 ] - [ 0.0005272400000000, 0.0003974600000000, -0.0000787100000000 ] - [ 0.0000341000000000, 0.0004518500000000, 0.0001311500000000 ] - [ 0.0015503300000000, 0.0004458200000000, -0.0009028300000000 ] - [ -0.0003235300000000, -0.0010770500000000, 0.0032364400000000 ] - [ 0.0013336500000000, 0.0006419400000000, 0.0004888800000000 ] - [ -0.0010138800000000, -0.0051320900000000, -0.0019869800000000 ] - [ 0.0015013800000000, -0.0011681000000000, 0.0006557000000000 ] - [ -0.0006654500000000, 0.0003686100000000, -0.0003661700000000 ]- atom: 101 displacement: [ -0.0099999749786687, 0.0000000000000000, -0.0000223702033843 ] forces: - [ 0.0008008800000000, 0.0009215900000000, -0.0023279800000000 ] - [ -0.0007965900000000, 0.0002899900000000, 0.0000315400000000 ] - [ 0.0003202100000000, 0.0003144900000000, -0.0001665300000000 ] - [ -0.0004514400000000, 0.0003593700000000, -0.0001333900000000 ] - [ 0.0010651200000000, -0.0015792200000000, -0.0005048500000000 ] - [ -0.0005254200000000, 0.0004977200000000, 0.0001862500000000 ] - [ 0.0007733500000000, 0.0010678000000000, -0.0006807500000000 ] - [ -0.0005507500000000, 0.0001740200000000, 0.0002244500000000 ] - [ 0.0004548300000000, -0.0003391700000000, 0.0001598400000000 ] - [ -0.0003099900000000, -0.0003158100000000, 0.0001238900000000 ] - [ 0.0007407000000000, -0.0007497800000000, 0.0018035300000000 ] - [ -0.0006174600000000, -0.0002922400000000, -0.0000100000000000 ] - [ 0.0004808200000000, -0.0018022600000000, 0.0011634300000000 ] - [ -0.0006828800000000, -0.0001681900000000, -0.0002408900000000 ] - [ 0.0003482300000000, 0.0012580100000000, 0.0005072700000000 ] - [ -0.0006190100000000, -0.0004912000000000, -0.0002198200000000 ] - [ -0.0000734800000000, 0.0005888600000000, -0.0000115800000000 ] - [ 0.0002789400000000, -0.0001634000000000, -0.0002633300000000 ] - [ 0.0009199100000000, -0.0004185100000000, 0.0008122600000000 ] - [ 0.0000533600000000, 0.0010840400000000, -0.0007150300000000 ] - [ 0.0010173500000000, 0.0000910300000000, -0.0010863600000000 ] - [ 0.0000957700000000, -0.0005655300000000, 0.0007068400000000 ] - [ -0.0002419700000000, -0.0003978000000000, -0.0001493200000000 ] - [ -0.0000237800000000, 0.0001289800000000, 0.0001440800000000 ] - [ -0.0001561400000000, -0.0003920300000000, 0.0001125600000000 ] - [ 0.0006720900000000, -0.0000807400000000, -0.0001933800000000 ] - [ -0.0009751200000000, -0.0000332200000000, 0.0004093100000000 ] - [ 0.0008681600000000, -0.0003788000000000, -0.0003046300000000 ] - [ -0.0002668100000000, -0.0001594100000000, -0.0000135200000000 ] - [ 0.0006000400000000, 0.0003331000000000, -0.0000632900000000 ] - [ -0.0027816400000000, -0.0004103900000000, 0.0010772500000000 ] - [ 0.0008557300000000, 0.0001425700000000, -0.0001610800000000 ] - [ 0.0003591600000000, 0.0008575700000000, 0.0007087700000000 ] - [ 0.0002485800000000, -0.0007330600000000, -0.0012166800000000 ] - [ -0.0003106500000000, -0.0000420800000000, 0.0000044900000000 ] - [ -0.0002338000000000, 0.0004666600000000, 0.0001704000000000 ] - [ -0.0028135900000000, -0.0003017200000000, -0.0004490000000000 ] - [ 0.0005993600000000, -0.0002157400000000, 0.0002334400000000 ] - [ -0.0006577900000000, 0.0000837200000000, 0.0001486100000000 ] - [ 0.0003888500000000, -0.0004448600000000, 0.0001374000000000 ] - [ -0.0000496600000000, -0.0001475400000000, -0.0000938700000000 ] - [ 0.0000177500000000, -0.0004500100000000, -0.0002916300000000 ] - [ 0.0006691500000000, -0.0006582600000000, -0.0007622400000000 ] - [ 0.0005312000000000, 0.0001196100000000, 0.0007281700000000 ] - [ -0.0010113800000000, -0.0003443200000000, -0.0002471200000000 ] - [ 0.0008931100000000, 0.0000889000000000, 0.0000162300000000 ] - [ -0.0000513300000000, -0.0001131500000000, -0.0000232500000000 ] - [ 0.0004878000000000, -0.0000544500000000, 0.0000425100000000 ] - [ 0.0020544300000000, 0.0005441100000000, 0.0008062300000000 ] - [ -0.0092776700000000, 0.0016963200000000, 0.0018702500000000 ] - [ 0.0002446300000000, -0.0005665300000000, 0.0001698200000000 ] - [ -0.0002243100000000, -0.0001446200000000, 0.0002951000000000 ] - [ -0.0001830300000000, -0.0003044700000000, -0.0007792900000000 ] - [ 0.0001543100000000, -0.0001704400000000, 0.0000590400000000 ] - [ -0.0003568100000000, 0.0004399100000000, -0.0004290800000000 ] - [ 0.0002740700000000, -0.0005836400000000, 0.0001794300000000 ] - [ -0.0001706700000000, 0.0000121200000000, -0.0003642500000000 ] - [ 0.0002003500000000, 0.0005945400000000, -0.0001436400000000 ] - [ -0.0025822100000000, -0.0014659900000000, -0.0006719600000000 ] - [ 0.0020294400000000, 0.0000433600000000, -0.0009232600000000 ] - [ 0.0002853100000000, 0.0006063500000000, -0.0001023300000000 ] - [ -0.0002906600000000, -0.0002178600000000, 0.0003451700000000 ] - [ 0.0001921400000000, 0.0001524100000000, 0.0000055800000000 ] - [ -0.0001406500000000, 0.0003458900000000, 0.0008091700000000 ] - [ -0.0002856700000000, 0.0001622500000000, -0.0000202100000000 ] - [ -0.0001487200000000, -0.0000272400000000, 0.0000152600000000 ] - [ -0.0002049600000000, -0.0000094300000000, 0.0000083000000000 ] - [ 0.0003616700000000, 0.0002933500000000, 0.0000804800000000 ] - [ 0.0004874800000000, 0.0006665500000000, -0.0001958400000000 ] - [ -0.0000297700000000, -0.0008216200000000, 0.0003012100000000 ] - [ 0.0009999800000000, -0.0013973000000000, 0.0003208900000000 ] - [ 0.0000250000000000, 0.0007937900000000, -0.0004040700000000 ] - [ -0.0007314800000000, 0.0001199900000000, -0.0001058200000000 ] - [ 0.0007150600000000, 0.0000904600000000, 0.0000397700000000 ] - [ -0.0006035800000000, -0.0000325200000000, -0.0001761500000000 ] - [ 0.0006539100000000, 0.0002429000000000, 0.0000386400000000 ] - [ -0.0024297200000000, 0.0001473100000000, -0.0000053900000000 ] - [ 0.0008608200000000, 0.0000449300000000, -0.0000534500000000 ] - [ -0.0009076500000000, 0.0002426900000000, -0.0001408500000000 ] - [ 0.0007629700000000, -0.0000652800000000, 0.0000379100000000 ] - [ -0.0138757600000000, -0.0063004800000000, -0.0054986200000000 ] - [ 0.0021890700000000, -0.0004742700000000, 0.0000486200000000 ] - [ -0.0006056900000000, -0.0001580200000000, 0.0000040200000000 ] - [ 0.0006540500000000, -0.0001319800000000, -0.0000249000000000 ] - [ -0.0006651700000000, -0.0001691900000000, 0.0001479900000000 ] - [ 0.0005986400000000, -0.0000374900000000, -0.0000103500000000 ] - [ -0.0008203400000000, -0.0003290000000000, 0.0000807700000000 ] - [ 0.0006320200000000, 0.0000695500000000, -0.0000510800000000 ] - [ -0.0006688100000000, 0.0002340200000000, 0.0000289000000000 ] - [ 0.0005253200000000, -0.0000538400000000, 0.0000170100000000 ] - [ -0.0029287700000000, 0.0039069700000000, 0.0023938800000000 ] - [ 0.0021418900000000, 0.0000644900000000, 0.0003747000000000 ] - [ -0.0015545300000000, 0.0002236400000000, -0.0000747500000000 ] - [ 0.0007469600000000, 0.0004245700000000, 0.0003499900000000 ] - [ -0.0003500500000000, 0.0004095000000000, 0.0000968000000000 ] - [ 0.0005159700000000, 0.0001371400000000, 0.0002936900000000 ] - [ 0.0012310400000000, -0.0022903900000000, 0.0041149900000000 ] - [ -0.0015558400000000, -0.0002154700000000, -0.0008609900000000 ] - [ -0.0000318800000000, -0.0002196200000000, 0.0000223900000000 ] - [ -0.0005801700000000, -0.0003699700000000, -0.0002046600000000 ] - [ 0.0424853300000000, 0.0016444400000000, 0.0008538200000000 ] - [ -0.0030780800000000, -0.0003052300000000, 0.0001184500000000 ] - [ 0.0010108500000000, -0.0003625600000000, 0.0001565200000000 ] - [ -0.0009149300000000, -0.0002325400000000, 0.0001349100000000 ] - [ 0.0006022900000000, -0.0009308300000000, -0.0006375900000000 ] - [ -0.0007256300000000, 0.0002467400000000, 0.0005159600000000 ] - [ 0.0005993900000000, 0.0002321400000000, 0.0001463100000000 ] - [ -0.0007221300000000, -0.0009642700000000, -0.0005304200000000 ] - [ 0.0005406200000000, -0.0002199300000000, -0.0000546300000000 ] - [ -0.0005942700000000, 0.0008939400000000, -0.0001341300000000 ] - [ -0.0101178300000000, 0.0038040400000000, 0.0008078800000000 ] - [ -0.0067342100000000, -0.0017644200000000, -0.0009206200000000 ] - [ 0.0012088500000000, 0.0006718100000000, 0.0001414400000000 ] - [ -0.0010986800000000, 0.0001347400000000, 0.0000574800000000 ] - [ 0.0012090500000000, 0.0003174500000000, 0.0000553000000000 ] - [ -0.0009563900000000, 0.0004454300000000, 0.0001736100000000 ] - [ 0.0002490100000000, 0.0016778100000000, -0.0010021800000000 ] - [ -0.0012991400000000, -0.0002579300000000, 0.0003263300000000 ] - [ 0.0005423200000000, -0.0039825300000000, -0.0018305100000000 ] - [ -0.0012930000000000, 0.0011446600000000, 0.0004806100000000 ] - [ 0.0000249900000000, 0.0003334700000000, 0.0001894300000000 ] - [ 0.0005166400000000, 0.0002831500000000, -0.0000237000000000 ] - [ -0.0010007100000000, 0.0002862000000000, 0.0010183000000000 ] - [ 0.0008516800000000, 0.0017926100000000, -0.0031276800000000 ] - [ -0.0007835400000000, -0.0013737900000000, -0.0003797900000000 ] - [ 0.0015466000000000, 0.0043685300000000, 0.0020974200000000 ] - [ -0.0009501500000000, 0.0004416400000000, -0.0005449500000000 ] - [ 0.0012093600000000, -0.0011023200000000, 0.0004743900000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005961700000000, -0.0008683900000000, -0.0000288400000000 ] - [ -0.0001303600000000, 0.0000351000000000, -0.0001496400000000 ] - [ 0.0000010700000000, 0.0006707600000000, -0.0000997100000000 ] - [ -0.0001315300000000, 0.0005588500000000, -0.0001196900000000 ] - [ 0.0012526600000000, 0.0011839000000000, 0.0012093200000000 ] - [ -0.0002096200000000, 0.0002683000000000, 0.0001898600000000 ] - [ -0.0007917300000000, 0.0015185600000000, -0.0004174200000000 ] - [ 0.0002119800000000, 0.0003755000000000, 0.0001190500000000 ] - [ 0.0001836500000000, 0.0000819100000000, 0.0000480900000000 ] - [ -0.0000844600000000, -0.0000768300000000, 0.0001314200000000 ] - [ 0.0004002900000000, -0.0015568500000000, 0.0011228200000000 ] - [ 0.0001437200000000, -0.0005730600000000, 0.0001265500000000 ] - [ 0.0017296200000000, 0.0004540700000000, -0.0015070200000000 ] - [ -0.0003101000000000, -0.0004747900000000, -0.0001956100000000 ] - [ -0.0003163700000000, 0.0010421000000000, 0.0002937900000000 ] - [ 0.0000591500000000, -0.0001691400000000, -0.0001506800000000 ] - [ -0.0002838500000000, 0.0001562300000000, -0.0001964200000000 ] - [ 0.0002116900000000, -0.0004036700000000, -0.0002367100000000 ] - [ 0.0001228500000000, 0.0005675200000000, 0.0002669000000000 ] - [ -0.0001615800000000, 0.0008591700000000, -0.0000233900000000 ] - [ -0.0002531500000000, 0.0004619700000000, -0.0000793500000000 ] - [ -0.0001387400000000, 0.0008845800000000, -0.0001169800000000 ] - [ -0.0002747200000000, -0.0005617900000000, 0.0001060800000000 ] - [ -0.0003293300000000, -0.0010042100000000, 0.0001318800000000 ] - [ 0.0002186000000000, -0.0008651000000000, 0.0003148200000000 ] - [ 0.0003129900000000, -0.0002560500000000, 0.0000045300000000 ] - [ 0.0000961200000000, -0.0005314800000000, -0.0007036500000000 ] - [ 0.0003287000000000, -0.0001962500000000, -0.0001044700000000 ] - [ 0.0004494400000000, -0.0009924600000000, -0.0002623100000000 ] - [ 0.0003085700000000, 0.0001216800000000, 0.0000045200000000 ] - [ -0.0016851100000000, 0.0083481400000000, -0.0048534200000000 ] - [ 0.0002686900000000, 0.0003633500000000, -0.0000646700000000 ] - [ -0.0006278400000000, 0.0002331500000000, -0.0000885500000000 ] - [ 0.0004245800000000, 0.0011544100000000, -0.0009417500000000 ] - [ -0.0001336600000000, -0.0000164500000000, -0.0000723400000000 ] - [ -0.0006276400000000, -0.0003999100000000, 0.0002795900000000 ] - [ 0.0014384400000000, 0.0024999100000000, -0.0002667600000000 ] - [ 0.0001223500000000, -0.0001190700000000, 0.0001607200000000 ] - [ 0.0001110400000000, -0.0012108300000000, 0.0000915000000000 ] - [ 0.0000850700000000, -0.0005232800000000, 0.0001562400000000 ] - [ -0.0003355000000000, -0.0004449900000000, -0.0001298400000000 ] - [ 0.0007955200000000, -0.0012016700000000, 0.0004987900000000 ] - [ 0.0007726100000000, -0.0004279400000000, -0.0006391300000000 ] - [ -0.0004891100000000, -0.0001836300000000, -0.0010670300000000 ] - [ 0.0006118400000000, 0.0006606900000000, 0.0002928200000000 ] - [ 0.0003032100000000, 0.0000569800000000, 0.0000222200000000 ] - [ 0.0000329500000000, -0.0006081700000000, 0.0000555300000000 ] - [ 0.0001894500000000, -0.0002249400000000, -0.0000308500000000 ] - [ 0.0003767600000000, 0.0008738700000000, 0.0008647300000000 ] - [ -0.0013313300000000, 0.0026459900000000, 0.0007406700000000 ] - [ -0.0000330200000000, -0.0005819000000000, 0.0000973600000000 ] - [ -0.0000823100000000, -0.0012808400000000, -0.0000119500000000 ] - [ 0.0000479500000000, -0.0007914100000000, -0.0006718400000000 ] - [ -0.0001207800000000, -0.0003768300000000, -0.0001418500000000 ] - [ -0.0007146900000000, -0.0003846100000000, 0.0005401900000000 ] - [ 0.0001047800000000, -0.0001234000000000, -0.0002403800000000 ] - [ 0.0003533500000000, -0.0012844900000000, -0.0000384800000000 ] - [ -0.0001127200000000, 0.0001569900000000, -0.0001494700000000 ] - [ 0.0027768600000000, 0.0055973700000000, 0.0016027700000000 ] - [ 0.0000527700000000, 0.0003132800000000, -0.0003052400000000 ] - [ -0.0000480900000000, 0.0005185700000000, 0.0000736200000000 ] - [ 0.0004207900000000, 0.0010470000000000, 0.0009877800000000 ] - [ 0.0001404800000000, -0.0000997800000000, 0.0002905700000000 ] - [ -0.0000765500000000, -0.0004805000000000, 0.0000146800000000 ] - [ -0.0003143400000000, -0.0001155600000000, -0.0000138200000000 ] - [ -0.0001631200000000, -0.0002091700000000, 0.0000544400000000 ] - [ -0.0001243200000000, 0.0002819400000000, -0.0000534100000000 ] - [ -0.0005371000000000, 0.0001560800000000, 0.0004659300000000 ] - [ -0.0007021500000000, -0.0002029700000000, -0.0000232000000000 ] - [ 0.0006606400000000, -0.0004988700000000, -0.0000136100000000 ] - [ 0.0006171400000000, 0.0000122700000000, 0.0002254700000000 ] - [ -0.0008681700000000, -0.0000974500000000, 0.0001854300000000 ] - [ -0.0004722300000000, 0.0001623000000000, 0.0002201000000000 ] - [ 0.0002763500000000, 0.0002885700000000, -0.0000953500000000 ] - [ 0.0001596200000000, -0.0001566000000000, -0.0000511600000000 ] - [ -0.0001583500000000, -0.0001656500000000, 0.0000451100000000 ] - [ 0.0035448100000000, 0.0040254300000000, 0.0000771300000000 ] - [ 0.0001811600000000, 0.0002034300000000, -0.0000074400000000 ] - [ -0.0000962800000000, -0.0011863500000000, -0.0000441400000000 ] - [ 0.0003501200000000, -0.0000489000000000, 0.0000710600000000 ] - [ 0.0025111600000000, 0.0049455000000000, 0.0018733400000000 ] - [ -0.0002250200000000, 0.0007212500000000, 0.0003662700000000 ] - [ -0.0000151500000000, -0.0006452900000000, -0.0001849000000000 ] - [ 0.0002028600000000, -0.0004753200000000, -0.0001332100000000 ] - [ -0.0003210900000000, -0.0002767300000000, -0.0000787600000000 ] - [ 0.0002436700000000, -0.0001099100000000, 0.0000544700000000 ] - [ 0.0003218700000000, -0.0003005400000000, 0.0004874400000000 ] - [ -0.0002386300000000, -0.0000748400000000, -0.0000358200000000 ] - [ -0.0003892500000000, -0.0009456300000000, -0.0001005000000000 ] - [ 0.0001670300000000, -0.0001067100000000, 0.0000010400000000 ] - [ -0.0018771000000000, 0.0082423600000000, 0.0036853800000000 ] - [ -0.0000871300000000, 0.0002290700000000, -0.0000229300000000 ] - [ 0.0004879900000000, 0.0008273800000000, -0.0013885900000000 ] - [ 0.0001022200000000, 0.0005072200000000, 0.0001905100000000 ] - [ -0.0000465500000000, -0.0004071100000000, 0.0001855200000000 ] - [ 0.0000897200000000, 0.0001066400000000, 0.0001519000000000 ] - [ 0.0029027600000000, -0.0048059900000000, -0.0014965800000000 ] - [ -0.0004024600000000, -0.0008526700000000, -0.0001030600000000 ] - [ -0.0003910000000000, 0.0009816400000000, 0.0000794600000000 ] - [ -0.0001759800000000, 0.0000397100000000, -0.0000313300000000 ] - [ -0.0018970900000000, -0.0315104200000000, 0.0012574000000000 ] - [ 0.0000117500000000, -0.0007295200000000, 0.0000719200000000 ] - [ 0.0000699400000000, 0.0021923300000000, 0.0000835400000000 ] - [ -0.0000604100000000, 0.0000019400000000, 0.0001546800000000 ] - [ 0.0005231600000000, -0.0001067900000000, -0.0000577200000000 ] - [ -0.0006692600000000, -0.0000823900000000, -0.0001809700000000 ] - [ -0.0006387900000000, -0.0001096000000000, 0.0001159800000000 ] - [ 0.0005387200000000, -0.0000843000000000, 0.0000806000000000 ] - [ 0.0005095700000000, 0.0010874600000000, 0.0000352500000000 ] - [ -0.0005981400000000, 0.0016246400000000, -0.0000558900000000 ] - [ -0.0034826000000000, -0.0043547900000000, -0.0033480400000000 ] - [ 0.0020742600000000, -0.0028304700000000, -0.0020027700000000 ] - [ 0.0003733100000000, 0.0004665400000000, 0.0002627600000000 ] - [ -0.0001565400000000, 0.0001562100000000, 0.0001162800000000 ] - [ 0.0000232600000000, 0.0015185700000000, 0.0003557300000000 ] - [ 0.0001518700000000, 0.0005799800000000, 0.0001873900000000 ] - [ -0.0049152600000000, 0.0021659300000000, -0.0047982400000000 ] - [ -0.0000713100000000, 0.0000877500000000, -0.0001736000000000 ] - [ 0.0003702300000000, 0.0037896300000000, 0.0015124100000000 ] - [ -0.0008045700000000, 0.0007224800000000, -0.0000377800000000 ] - [ 0.0003838700000000, 0.0008169500000000, 0.0000158900000000 ] - [ 0.0003584300000000, 0.0019145300000000, -0.0005059800000000 ] - [ 0.0000150100000000, -0.0002620000000000, 0.0001215400000000 ] - [ -0.0014886500000000, -0.0038015100000000, 0.0019083900000000 ] - [ 0.0007269700000000, -0.0006605900000000, 0.0000273000000000 ] - [ -0.0036548000000000, 0.0009094900000000, 0.0043344100000000 ] - [ -0.0001032300000000, -0.0001437300000000, -0.0002230900000000 ] - [ 0.0021660200000000, 0.0021780100000000, -0.0005335600000000 ]- atom: 101 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004559500000000, 0.0015055200000000, -0.0002641400000000 ] - [ -0.0000077600000000, 0.0006045300000000, -0.0001499700000000 ] - [ -0.0001412800000000, -0.0000322100000000, -0.0002013600000000 ] - [ -0.0000063300000000, 0.0000797700000000, -0.0001808200000000 ] - [ -0.0011287200000000, -0.0005429600000000, -0.0009173500000000 ] - [ 0.0003497500000000, 0.0003714300000000, 0.0001102200000000 ] - [ 0.0009286600000000, -0.0008783400000000, 0.0007141500000000 ] - [ -0.0000729700000000, 0.0002629000000000, 0.0001812200000000 ] - [ -0.0000462500000000, -0.0007208500000000, 0.0002533700000000 ] - [ 0.0002244900000000, -0.0005619200000000, 0.0001691700000000 ] - [ -0.0002610200000000, 0.0009167300000000, -0.0008230300000000 ] - [ -0.0000043900000000, -0.0000644800000000, 0.0001737000000000 ] - [ -0.0018825700000000, -0.0010896600000000, 0.0012185900000000 ] - [ 0.0001730400000000, -0.0001617500000000, -0.0001046600000000 ] - [ 0.0001749200000000, -0.0016814500000000, -0.0005941800000000 ] - [ -0.0001976900000000, -0.0004690500000000, -0.0001495100000000 ] - [ 0.0001864800000000, 0.0004592000000000, -0.0000810200000000 ] - [ -0.0003122900000000, 0.0010221000000000, -0.0000406400000000 ] - [ -0.0002228100000000, 0.0000497800000000, -0.0005447400000000 ] - [ 0.0000623500000000, -0.0002425300000000, -0.0002539100000000 ] - [ -0.0002781400000000, -0.0009270400000000, 0.0001288900000000 ] - [ -0.0003933100000000, -0.0013509300000000, 0.0001653200000000 ] - [ -0.0002544700000000, 0.0000972800000000, -0.0000587200000000 ] - [ -0.0002009200000000, 0.0005414500000000, -0.0000846600000000 ] - [ 0.0003135500000000, 0.0003987500000000, -0.0003656300000000 ] - [ 0.0002162700000000, -0.0002102200000000, -0.0000522100000000 ] - [ 0.0004331700000000, 0.0000645600000000, 0.0006542100000000 ] - [ 0.0002006000000000, -0.0002687600000000, 0.0000571600000000 ] - [ 0.0000779700000000, 0.0014642500000000, 0.0002187500000000 ] - [ 0.0002206300000000, 0.0003446900000000, -0.0000519500000000 ] - [ 0.0022466200000000, -0.0076812100000000, 0.0045447700000000 ] - [ 0.0002604100000000, 0.0001041300000000, 0.0000171200000000 ] - [ 0.0000955300000000, 0.0002305800000000, 0.0001329700000000 ] - [ -0.0009602900000000, -0.0006969600000000, 0.0009897300000000 ] - [ -0.0003960700000000, 0.0004842000000000, 0.0001205300000000 ] - [ 0.0000971000000000, 0.0008682100000000, -0.0002317200000000 ] - [ -0.0013307800000000, -0.0031328300000000, 0.0005800100000000 ] - [ -0.0000243000000000, -0.0004962200000000, 0.0001178000000000 ] - [ -0.0000136800000000, 0.0005991900000000, 0.0001856300000000 ] - [ 0.0000130800000000, -0.0000907800000000, 0.0001219200000000 ] - [ 0.0002382000000000, -0.0001701100000000, -0.0001491700000000 ] - [ -0.0009010900000000, 0.0005917800000000, -0.0007821700000000 ] - [ -0.0008715300000000, -0.0001869200000000, 0.0003617300000000 ] - [ 0.0003920200000000, -0.0004303800000000, 0.0007899700000000 ] - [ -0.0001756600000000, -0.0008267400000000, -0.0002945300000000 ] - [ 0.0001320500000000, -0.0002220100000000, -0.0000234400000000 ] - [ 0.0004043100000000, 0.0004447800000000, -0.0000568100000000 ] - [ 0.0002466200000000, 0.0000604200000000, 0.0000295900000000 ] - [ -0.0003420200000000, -0.0013610800000000, -0.0004402300000000 ] - [ 0.0013959400000000, -0.0031424200000000, -0.0003355500000000 ] - [ 0.0000710800000000, 0.0000947600000000, 0.0003273600000000 ] - [ 0.0001192600000000, 0.0007943300000000, 0.0004372600000000 ] - [ -0.0000862200000000, 0.0003031000000000, 0.0002507600000000 ] - [ 0.0000816600000000, -0.0001124900000000, -0.0002831200000000 ] - [ 0.0006794400000000, -0.0000998600000000, -0.0009697600000000 ] - [ -0.0001439600000000, -0.0003646700000000, -0.0001849100000000 ] - [ -0.0003962500000000, 0.0017803900000000, -0.0003888600000000 ] - [ 0.0000748800000000, 0.0003318500000000, -0.0002749100000000 ] - [ -0.0026507700000000, -0.0049470100000000, -0.0019002800000000 ] - [ -0.0000919200000000, 0.0001774100000000, -0.0001181000000000 ] - [ 0.0000865200000000, -0.0000295600000000, 0.0003515100000000 ] - [ -0.0003797100000000, -0.0005612900000000, -0.0005677600000000 ] - [ -0.0001021200000000, 0.0005907000000000, 0.0001341000000000 ] - [ 0.0001151100000000, 0.0009727800000000, 0.0004099500000000 ] - [ -0.0001216300000000, 0.0002809200000000, 0.0000149400000000 ] - [ -0.0002746800000000, 0.0003748600000000, -0.0000538800000000 ] - [ -0.0003121900000000, -0.0001157100000000, 0.0000543100000000 ] - [ 0.0000996700000000, 0.0000085500000000, -0.0004652700000000 ] - [ 0.0002664600000000, 0.0000350000000000, 0.0000264600000000 ] - [ -0.0011020800000000, 0.0003335300000000, 0.0000159700000000 ] - [ -0.0010564000000000, -0.0001728300000000, -0.0002258900000000 ] - [ 0.0004327000000000, -0.0000647200000000, -0.0001847800000000 ] - [ 0.0005356200000000, 0.0000463100000000, -0.0002711700000000 ] - [ -0.0002151500000000, -0.0000785400000000, 0.0000434200000000 ] - [ -0.0000962200000000, 0.0003680300000000, -0.0000011300000000 ] - [ 0.0002210200000000, 0.0003771400000000, -0.0000974700000000 ] - [ -0.0031073500000000, -0.0042212100000000, -0.0000768000000000 ] - [ 0.0002542300000000, -0.0000382600000000, 0.0000063500000000 ] - [ 0.0005298300000000, 0.0013477000000000, 0.0000418500000000 ] - [ 0.0000851000000000, 0.0002152000000000, -0.0000727600000000 ] - [ -0.0025157700000000, -0.0051569600000000, -0.0019429000000000 ] - [ 0.0002888200000000, -0.0009289700000000, -0.0004167300000000 ] - [ 0.0000805000000000, 0.0004366900000000, 0.0001337000000000 ] - [ -0.0001416700000000, 0.0002672500000000, 0.0000818100000000 ] - [ 0.0002597300000000, 0.0000670000000000, 0.0001315000000000 ] - [ -0.0003079900000000, -0.0000997300000000, -0.0000022400000000 ] - [ -0.0003847400000000, 0.0000923000000000, -0.0004364300000000 ] - [ 0.0001757000000000, -0.0001346700000000, 0.0000881900000000 ] - [ 0.0003322700000000, 0.0011624500000000, 0.0001517500000000 ] - [ -0.0002320000000000, 0.0003178300000000, 0.0000507100000000 ] - [ 0.0015702200000000, -0.0077892700000000, -0.0034858200000000 ] - [ 0.0000228500000000, -0.0000182400000000, 0.0000747000000000 ] - [ -0.0003900300000000, -0.0002158200000000, 0.0016760500000000 ] - [ -0.0000044600000000, 0.0001081300000000, 0.0000869000000000 ] - [ 0.0001453700000000, 0.0010252800000000, 0.0000929700000000 ] - [ 0.0000079200000000, 0.0005100000000000, 0.0001262200000000 ] - [ -0.0034523500000000, 0.0040751300000000, 0.0013994300000000 ] - [ -0.0001474800000000, 0.0001242400000000, -0.0000063900000000 ] - [ -0.0001590600000000, -0.0017126500000000, -0.0001932300000000 ] - [ -0.0003765600000000, -0.0007674500000000, -0.0000800900000000 ] - [ 0.0021017500000000, 0.0305169600000000, -0.0009984800000000 ] - [ 0.0001298300000000, -0.0000023300000000, 0.0002113900000000 ] - [ 0.0000680900000000, -0.0029274400000000, 0.0002007900000000 ] - [ 0.0002010200000000, -0.0007330900000000, 0.0001292600000000 ] - [ -0.0006657100000000, -0.0006199100000000, -0.0002244900000000 ] - [ 0.0005322200000000, -0.0006446100000000, -0.0001011300000000 ] - [ 0.0004983700000000, -0.0006223300000000, -0.0004010600000000 ] - [ -0.0006796700000000, -0.0006465000000000, -0.0003651400000000 ] - [ -0.0006554900000000, -0.0003552700000000, -0.0003203000000000 ] - [ 0.0004637500000000, -0.0008961500000000, -0.0002287200000000 ] - [ 0.0033536600000000, 0.0050669600000000, 0.0030537100000000 ] - [ -0.0022138200000000, 0.0035495700000000, 0.0017088100000000 ] - [ -0.0002374200000000, 0.0002697200000000, 0.0000156500000000 ] - [ 0.0002986300000000, 0.0005766300000000, 0.0001690100000000 ] - [ 0.0001163100000000, -0.0007895000000000, -0.0000692700000000 ] - [ -0.0000110800000000, 0.0001508700000000, 0.0000973500000000 ] - [ 0.0043932000000000, -0.0014360600000000, 0.0047359900000000 ] - [ -0.0004803700000000, 0.0006425400000000, 0.0000614100000000 ] - [ -0.0009146400000000, -0.0030688800000000, -0.0016234500000000 ] - [ 0.0002536300000000, 0.0000037800000000, -0.0000743800000000 ] - [ 0.0001672900000000, -0.0000885900000000, 0.0000955300000000 ] - [ 0.0001939300000000, -0.0011910000000000, 0.0006213000000000 ] - [ 0.0005376000000000, 0.0009903500000000, -0.0000113400000000 ] - [ 0.0020337800000000, 0.0045224900000000, -0.0017956200000000 ] - [ -0.0001729900000000, -0.0000623300000000, 0.0000837700000000 ] - [ 0.0042465900000000, -0.0016245900000000, -0.0042555900000000 ] - [ 0.0006571800000000, -0.0005855800000000, 0.0003355500000000 ] - [ -0.0016162100000000, -0.0029110600000000, 0.0006376300000000 ]- atom: 101 displacement: [ -0.0000188321081260, 0.0000000000000000, 0.0099999822675695 ] forces: - [ 0.0011679200000000, 0.0005243200000000, 0.0015612400000000 ] - [ -0.0001834100000000, 0.0003344200000000, -0.0000273500000000 ] - [ -0.0000123600000000, 0.0002764800000000, -0.0001101800000000 ] - [ -0.0001400700000000, 0.0002645700000000, -0.0001186200000000 ] - [ 0.0001851300000000, 0.0011645700000000, 0.0001702800000000 ] - [ -0.0000201900000000, 0.0003580500000000, 0.0001036400000000 ] - [ 0.0010630700000000, -0.0005591900000000, -0.0004676400000000 ] - [ -0.0000134700000000, 0.0002325700000000, 0.0000277300000000 ] - [ -0.0000238100000000, -0.0003892800000000, 0.0002084300000000 ] - [ 0.0001486900000000, -0.0003755300000000, 0.0001836200000000 ] - [ -0.0011004800000000, 0.0003866400000000, 0.0016720700000000 ] - [ 0.0002110400000000, -0.0003146800000000, 0.0002755700000000 ] - [ -0.0014410000000000, -0.0016739900000000, -0.0006062200000000 ] - [ 0.0000588600000000, -0.0004122400000000, -0.0002419700000000 ] - [ -0.0001871000000000, 0.0003781900000000, 0.0000827900000000 ] - [ 0.0000534200000000, -0.0002653200000000, -0.0001938000000000 ] - [ -0.0001151100000000, 0.0002524700000000, -0.0001514000000000 ] - [ 0.0001838300000000, 0.0001004500000000, -0.0001010600000000 ] - [ -0.0005302400000000, 0.0003804800000000, 0.0001184000000000 ] - [ 0.0007169500000000, 0.0005243400000000, 0.0002830700000000 ] - [ 0.0001491200000000, -0.0001462600000000, 0.0001299500000000 ] - [ -0.0010721800000000, -0.0002087000000000, 0.0004168300000000 ] - [ -0.0002276700000000, -0.0002875100000000, 0.0000404100000000 ] - [ -0.0004645900000000, -0.0004498100000000, 0.0001099500000000 ] - [ 0.0002961600000000, 0.0001249700000000, -0.0007459000000000 ] - [ 0.0002476000000000, -0.0002338800000000, -0.0000173800000000 ] - [ 0.0002854500000000, -0.0009557700000000, -0.0005768300000000 ] - [ 0.0002948600000000, -0.0002369600000000, -0.0000632100000000 ] - [ 0.0001463400000000, 0.0001026800000000, 0.0001027300000000 ] - [ 0.0002605700000000, 0.0002220400000000, -0.0000292400000000 ] - [ 0.0024971500000000, -0.0053350000000000, 0.0072662900000000 ] - [ 0.0002622500000000, 0.0002431600000000, -0.0000061400000000 ] - [ -0.0004638100000000, 0.0000746200000000, -0.0001289000000000 ] - [ 0.0001565800000000, -0.0005542900000000, -0.0003419900000000 ] - [ -0.0003423700000000, 0.0002519300000000, 0.0000012200000000 ] - [ 0.0002208300000000, 0.0004693700000000, -0.0005275500000000 ] - [ -0.0028591300000000, -0.0027236800000000, 0.0086734900000000 ] - [ 0.0000487500000000, -0.0003155200000000, 0.0002044800000000 ] - [ 0.0002462200000000, -0.0005276200000000, 0.0002168400000000 ] - [ 0.0000579100000000, -0.0003299300000000, 0.0001295700000000 ] - [ 0.0000636700000000, -0.0002564000000000, -0.0001798400000000 ] - [ -0.0005838400000000, 0.0000558300000000, -0.0006031500000000 ] - [ 0.0002872100000000, -0.0004347500000000, -0.0003797500000000 ] - [ -0.0008871600000000, -0.0010409200000000, -0.0006797100000000 ] - [ -0.0000966200000000, -0.0001587700000000, -0.0023168500000000 ] - [ 0.0002018900000000, -0.0000974300000000, -0.0001114200000000 ] - [ 0.0002441300000000, 0.0000037900000000, -0.0002116400000000 ] - [ 0.0002226000000000, -0.0000638600000000, -0.0000300500000000 ] - [ 0.0000446100000000, 0.0002837500000000, 0.0005460400000000 ] - [ -0.0039300200000000, 0.0010857000000000, 0.0029658200000000 ] - [ 0.0000245700000000, -0.0002314500000000, 0.0002433200000000 ] - [ 0.0000161400000000, 0.0003643500000000, 0.0005416700000000 ] - [ 0.0000911300000000, -0.0003327100000000, -0.0006565200000000 ] - [ 0.0000253500000000, -0.0002261600000000, -0.0003047400000000 ] - [ 0.0007309500000000, 0.0008301500000000, -0.0014734100000000 ] - [ -0.0000880900000000, -0.0002098500000000, -0.0001837500000000 ] - [ 0.0000853200000000, 0.0008933000000000, 0.0001136300000000 ] - [ -0.0000422700000000, 0.0002267600000000, -0.0001639700000000 ] - [ 0.0020001700000000, 0.0028017200000000, 0.0019824200000000 ] - [ -0.0001227800000000, 0.0002664800000000, -0.0001455200000000 ] - [ 0.0000384100000000, 0.0002715600000000, 0.0001898400000000 ] - [ -0.0007104600000000, 0.0012954100000000, -0.0008750400000000 ] - [ -0.0000330000000000, 0.0003208200000000, 0.0001010300000000 ] - [ 0.0000287600000000, 0.0003264600000000, -0.0003381000000000 ] - [ -0.0002181200000000, 0.0001492200000000, -0.0000237400000000 ] - [ -0.0001636700000000, 0.0001551000000000, -0.0002185900000000 ] - [ -0.0002425200000000, 0.0000891600000000, -0.0002386100000000 ] - [ -0.0002381500000000, 0.0002604400000000, -0.0022130600000000 ] - [ -0.0004591600000000, -0.0003363900000000, 0.0002035300000000 ] - [ -0.0002730200000000, -0.0002979700000000, 0.0009423300000000 ] - [ 0.0002859700000000, 0.0000640200000000, 0.0002564700000000 ] - [ -0.0005842500000000, -0.0003174800000000, 0.0009054500000000 ] - [ 0.0003051700000000, 0.0006346400000000, -0.0008187800000000 ] - [ -0.0000474300000000, 0.0001408200000000, -0.0001545600000000 ] - [ -0.0000845200000000, 0.0001962000000000, -0.0002458200000000 ] - [ 0.0001311700000000, 0.0002141300000000, -0.0002130700000000 ] - [ 0.0001069000000000, 0.0003433800000000, 0.0025020500000000 ] - [ 0.0001980700000000, 0.0000811500000000, 0.0000602300000000 ] - [ 0.0002155800000000, 0.0001304500000000, 0.0008423100000000 ] - [ 0.0002458300000000, 0.0000805100000000, 0.0000826000000000 ] - [ 0.0043550500000000, 0.0026483300000000, 0.0049757500000000 ] - [ -0.0000238800000000, 0.0003506300000000, 0.0003605300000000 ] - [ 0.0001071000000000, -0.0000716300000000, 0.0000712500000000 ] - [ 0.0000335900000000, -0.0001296900000000, 0.0000339700000000 ] - [ -0.0000339900000000, -0.0000497500000000, -0.0002816400000000 ] - [ -0.0002212300000000, -0.0000835500000000, -0.0000950500000000 ] - [ -0.0003978100000000, 0.0002819300000000, -0.0007170600000000 ] - [ 0.0000742900000000, -0.0001195400000000, 0.0000052800000000 ] - [ -0.0000043300000000, 0.0001732900000000, 0.0001529400000000 ] - [ 0.0000100100000000, 0.0001030800000000, 0.0000819700000000 ] - [ -0.0011952300000000, 0.0034118900000000, 0.0043506700000000 ] - [ 0.0000444300000000, 0.0001197900000000, 0.0000983400000000 ] - [ 0.0006880600000000, -0.0012605400000000, -0.0021284400000000 ] - [ 0.0000308000000000, 0.0002849100000000, 0.0001145800000000 ] - [ 0.0000246600000000, 0.0006206500000000, -0.0001864200000000 ] - [ 0.0000793200000000, 0.0002997300000000, 0.0001419800000000 ] - [ -0.0046054800000000, 0.0005838600000000, 0.0060087100000000 ] - [ -0.0000972100000000, -0.0003390200000000, 0.0001549800000000 ] - [ -0.0003249900000000, -0.0005249600000000, 0.0001766300000000 ] - [ -0.0002360200000000, -0.0004034400000000, -0.0000083500000000 ] - [ -0.0004197200000000, 0.0006873100000000, -0.0344637600000000 ] - [ 0.0000919100000000, -0.0004361000000000, -0.0000634000000000 ] - [ 0.0000596800000000, -0.0004202400000000, -0.0002989400000000 ] - [ 0.0000781000000000, -0.0003518600000000, 0.0001228800000000 ] - [ -0.0003644600000000, -0.0006251500000000, 0.0002626300000000 ] - [ 0.0003147000000000, -0.0005869200000000, 0.0009099200000000 ] - [ 0.0004213200000000, -0.0004478200000000, 0.0002612300000000 ] - [ -0.0007362200000000, -0.0003244800000000, 0.0009061300000000 ] - [ -0.0001566700000000, 0.0005427400000000, -0.0002358200000000 ] - [ -0.0000788700000000, 0.0004528100000000, -0.0005481500000000 ] - [ -0.0010169800000000, -0.0028398600000000, -0.0027798800000000 ] - [ 0.0007065700000000, -0.0015002800000000, -0.0031119900000000 ] - [ 0.0000599900000000, 0.0002357500000000, 0.0038714200000000 ] - [ 0.0001555600000000, 0.0003907300000000, 0.0002098500000000 ] - [ 0.0001578800000000, 0.0001528200000000, 0.0014629900000000 ] - [ 0.0000396500000000, 0.0003196900000000, 0.0002210200000000 ] - [ 0.0026035800000000, -0.0038955800000000, -0.0015790800000000 ] - [ -0.0002872500000000, 0.0002108800000000, -0.0002896500000000 ] - [ -0.0001854600000000, 0.0030218500000000, 0.0006231000000000 ] - [ -0.0004889600000000, 0.0004355100000000, -0.0000437200000000 ] - [ 0.0002230300000000, 0.0003011500000000, 0.0000866400000000 ] - [ 0.0003773300000000, 0.0000959400000000, 0.0003402400000000 ] - [ 0.0000991000000000, 0.0003525600000000, 0.0002367300000000 ] - [ 0.0049421000000000, 0.0025731100000000, 0.0049554600000000 ] - [ 0.0005454700000000, -0.0003320200000000, 0.0000837400000000 ] - [ -0.0001905900000000, 0.0022362500000000, -0.0003652900000000 ] - [ 0.0002898400000000, -0.0005298300000000, -0.0002629000000000 ] - [ -0.0020980600000000, -0.0035473100000000, -0.0010443000000000 ]- atom: 101 displacement: [ 0.0000188321081260, 0.0000000000000000, -0.0099999822675695 ] forces: - [ -0.0013202600000000, 0.0001132000000000, -0.0018627000000000 ] - [ 0.0000460300000000, 0.0003029500000000, -0.0002714800000000 ] - [ -0.0001270300000000, 0.0003617700000000, -0.0001892900000000 ] - [ 0.0000019600000000, 0.0003739900000000, -0.0001814500000000 ] - [ -0.0000482700000000, -0.0005209000000000, 0.0001392200000000 ] - [ 0.0001593000000000, 0.0002805700000000, 0.0001968400000000 ] - [ -0.0009277700000000, 0.0011991100000000, 0.0007681000000000 ] - [ 0.0001535200000000, 0.0004057000000000, 0.0002724000000000 ] - [ 0.0001610700000000, -0.0002504500000000, 0.0000910200000000 ] - [ -0.0000090800000000, -0.0002634900000000, 0.0001167100000000 ] - [ 0.0012255400000000, -0.0010160200000000, -0.0013637000000000 ] - [ -0.0000697100000000, -0.0003240200000000, 0.0000245400000000 ] - [ 0.0012944000000000, 0.0010258900000000, 0.0002939800000000 ] - [ -0.0001961700000000, -0.0002270500000000, -0.0000589600000000 ] - [ 0.0000463600000000, -0.0010183200000000, -0.0003834600000000 ] - [ -0.0001907800000000, -0.0003726900000000, -0.0001065800000000 ] - [ 0.0000156100000000, 0.0003614800000000, -0.0001271800000000 ] - [ -0.0002831900000000, 0.0005137800000000, -0.0001769300000000 ] - [ 0.0004297500000000, 0.0002370800000000, -0.0003978800000000 ] - [ -0.0008185000000000, 0.0000911800000000, -0.0005627200000000 ] - [ -0.0006780800000000, -0.0003205800000000, -0.0000795100000000 ] - [ 0.0005351700000000, -0.0002560900000000, -0.0003661900000000 ] - [ -0.0003030200000000, -0.0001783900000000, 0.0000078900000000 ] - [ -0.0000663000000000, -0.0000169500000000, -0.0000617800000000 ] - [ 0.0002314200000000, -0.0005828300000000, 0.0007023600000000 ] - [ 0.0002821200000000, -0.0002323900000000, -0.0000296600000000 ] - [ 0.0002454600000000, 0.0004840500000000, 0.0005290400000000 ] - [ 0.0002344800000000, -0.0002287500000000, 0.0000163800000000 ] - [ 0.0003854500000000, 0.0003583800000000, -0.0001529500000000 ] - [ 0.0002693400000000, 0.0002428800000000, -0.0000182700000000 ] - [ -0.0019225000000000, 0.0061361500000000, -0.0076877000000000 ] - [ 0.0002671600000000, 0.0002231600000000, -0.0000415100000000 ] - [ -0.0000684300000000, 0.0003881600000000, 0.0001713000000000 ] - [ -0.0006841000000000, 0.0010190300000000, 0.0003797200000000 ] - [ -0.0001874400000000, 0.0002142100000000, 0.0000463100000000 ] - [ -0.0007522300000000, -0.0000052700000000, 0.0005752200000000 ] - [ 0.0029665600000000, 0.0019407100000000, -0.0078966700000000 ] - [ 0.0000499200000000, -0.0002999800000000, 0.0000740800000000 ] - [ -0.0001464400000000, -0.0000889300000000, 0.0000616800000000 ] - [ 0.0000407400000000, -0.0002853400000000, 0.0001484600000000 ] - [ -0.0001619700000000, -0.0003587100000000, -0.0000975500000000 ] - [ 0.0004824500000000, -0.0006700400000000, 0.0003241000000000 ] - [ -0.0003875800000000, -0.0001803200000000, 0.0001045800000000 ] - [ 0.0007845500000000, 0.0004201400000000, 0.0004041300000000 ] - [ 0.0005318400000000, -0.0000071900000000, 0.0023114300000000 ] - [ 0.0002336700000000, -0.0000684200000000, 0.0001096800000000 ] - [ 0.0001923400000000, -0.0001694000000000, 0.0002102000000000 ] - [ 0.0002137100000000, -0.0001020800000000, 0.0000287000000000 ] - [ -0.0000143100000000, -0.0007733500000000, -0.0001235600000000 ] - [ 0.0040639800000000, -0.0016003300000000, -0.0025675300000000 ] - [ 0.0000123100000000, -0.0002576200000000, 0.0001800200000000 ] - [ 0.0000219000000000, -0.0008552800000000, -0.0001189300000000 ] - [ -0.0001330700000000, -0.0001529600000000, 0.0002285700000000 ] - [ -0.0000630000000000, -0.0002632600000000, -0.0001214400000000 ] - [ -0.0007643100000000, -0.0013173100000000, 0.0010432200000000 ] - [ 0.0000494000000000, -0.0002786900000000, -0.0002419700000000 ] - [ -0.0001197200000000, -0.0004033900000000, -0.0005311200000000 ] - [ 0.0000040000000000, 0.0002614100000000, -0.0002591000000000 ] - [ -0.0019922200000000, -0.0022623200000000, -0.0023923200000000 ] - [ 0.0000814800000000, 0.0002235700000000, -0.0002754900000000 ] - [ 0.0000003000000000, 0.0002166400000000, 0.0002357200000000 ] - [ 0.0007425800000000, -0.0007997800000000, 0.0012979000000000 ] - [ 0.0000708600000000, 0.0001683300000000, 0.0003241700000000 ] - [ 0.0000095400000000, 0.0001620900000000, 0.0007622800000000 ] - [ -0.0002177500000000, 0.0000163800000000, 0.0000250300000000 ] - [ -0.0002734100000000, 0.0000107800000000, 0.0002194400000000 ] - [ -0.0001923800000000, 0.0000760000000000, 0.0002392000000000 ] - [ -0.0002079300000000, -0.0000973900000000, 0.0022084700000000 ] - [ 0.0000200900000000, 0.0001689100000000, -0.0002002000000000 ] - [ -0.0001660400000000, 0.0001322400000000, -0.0009377900000000 ] - [ -0.0007229100000000, -0.0002263100000000, -0.0002556400000000 ] - [ 0.0001442500000000, 0.0001506300000000, -0.0009030500000000 ] - [ -0.0002351500000000, -0.0004219600000000, 0.0007630300000000 ] - [ 0.0001081200000000, 0.0000685700000000, 0.0001024400000000 ] - [ 0.0001487400000000, 0.0000127100000000, 0.0001946200000000 ] - [ -0.0000696700000000, -0.0000053800000000, 0.0001619600000000 ] - [ 0.0003533400000000, -0.0002069500000000, -0.0024928800000000 ] - [ 0.0002378500000000, 0.0000837400000000, -0.0000610100000000 ] - [ 0.0002218200000000, 0.0000304800000000, -0.0008453500000000 ] - [ 0.0001899400000000, 0.0000847700000000, -0.0000840500000000 ] - [ -0.0044191100000000, -0.0028819700000000, -0.0050439600000000 ] - [ 0.0000866400000000, -0.0005580100000000, -0.0004104000000000 ] - [ -0.0000428800000000, -0.0001384300000000, -0.0001229500000000 ] - [ 0.0000285400000000, -0.0000802200000000, -0.0000851600000000 ] - [ -0.0000248500000000, -0.0001565700000000, 0.0003316600000000 ] - [ 0.0001560800000000, -0.0001254300000000, 0.0001458400000000 ] - [ 0.0003362200000000, -0.0004919300000000, 0.0007682700000000 ] - [ -0.0001383900000000, -0.0000909200000000, 0.0000464100000000 ] - [ -0.0000597000000000, 0.0000322700000000, -0.0001004000000000 ] - [ -0.0000737200000000, 0.0001058100000000, -0.0000306300000000 ] - [ 0.0010846700000000, -0.0031524800000000, -0.0042805300000000 ] - [ -0.0001104500000000, 0.0000899100000000, -0.0000465700000000 ] - [ -0.0005987300000000, 0.0018975100000000, 0.0024268700000000 ] - [ 0.0000671800000000, 0.0003297700000000, 0.0001616300000000 ] - [ 0.0000751100000000, -0.0000068600000000, 0.0004634500000000 ] - [ 0.0000187900000000, 0.0003152700000000, 0.0001354300000000 ] - [ 0.0040774500000000, -0.0013064800000000, -0.0061235800000000 ] - [ -0.0004522400000000, -0.0003912200000000, -0.0002614600000000 ] - [ -0.0002284200000000, -0.0002034800000000, -0.0002836900000000 ] - [ -0.0003154800000000, -0.0003249600000000, -0.0001011700000000 ] - [ 0.0005085900000000, -0.0015784400000000, 0.0346185100000000 ] - [ 0.0000527500000000, -0.0002970100000000, 0.0003455200000000 ] - [ 0.0000774000000000, -0.0003045400000000, 0.0005819300000000 ] - [ 0.0000634900000000, -0.0003783900000000, 0.0001606300000000 ] - [ 0.0002167400000000, -0.0001060100000000, -0.0005417900000000 ] - [ -0.0004484300000000, -0.0001434800000000, -0.0011893600000000 ] - [ -0.0005640500000000, -0.0002829300000000, -0.0005458100000000 ] - [ 0.0005965700000000, -0.0004021500000000, -0.0011892700000000 ] - [ 0.0000176100000000, 0.0001901300000000, -0.0000464500000000 ] - [ -0.0000615600000000, 0.0002783000000000, 0.0002652400000000 ] - [ 0.0008995800000000, 0.0035492700000000, 0.0024829300000000 ] - [ -0.0008470800000000, 0.0022199200000000, 0.0028172400000000 ] - [ 0.0000778600000000, 0.0004827000000000, -0.0035940600000000 ] - [ -0.0000133700000000, 0.0003395200000000, 0.0000750800000000 ] - [ -0.0000193300000000, 0.0005787600000000, -0.0011760100000000 ] - [ 0.0001025200000000, 0.0004103600000000, 0.0000629500000000 ] - [ -0.0031465200000000, 0.0045910900000000, 0.0014312100000000 ] - [ -0.0002635800000000, 0.0005169100000000, 0.0001757900000000 ] - [ -0.0003645800000000, -0.0022905700000000, -0.0007319600000000 ] - [ -0.0000615700000000, 0.0002901600000000, -0.0000681300000000 ] - [ 0.0003284900000000, 0.0004263800000000, 0.0000232100000000 ] - [ 0.0001761300000000, 0.0006305100000000, -0.0002320500000000 ] - [ 0.0004521000000000, 0.0003756800000000, -0.0001277400000000 ] - [ -0.0043528100000000, -0.0018243800000000, -0.0048177900000000 ] - [ 0.0000096100000000, -0.0003917400000000, 0.0000292700000000 ] - [ 0.0007421300000000, -0.0029595500000000, 0.0005066700000000 ] - [ 0.0002641500000000, -0.0001997900000000, 0.0003747300000000 ] - [ 0.0026507400000000, 0.0028237800000000, 0.0011519000000000 ]