# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a23b2f27-e646-4dd3-9700-cf970aba2567/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 CsAsSe2 / P2_1/c (14) / materials id 581864](https://mdr.nims.go.jp/datasets/8c22a500-f665-42bd-ab35-990375acc060) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.996959880000000, 0.000000000000000, 0.012429880000000 ] # a - [ 0.000000000000000, 14.709858890000000, 0.000000000000000 ] # b - [ -4.450003640000000, 0.000000000000000, 10.204970680000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.217239430000000, 0.895668080000000, 0.431718990000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.695826480000000, 0.703348510000000, 0.544773970000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.695826480000000, 0.796651490000000, 0.044773970000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.217239430000000, 0.604331920000000, 0.931718990000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.782760570000000, 0.395668080000000, 0.068281010000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.782760570000000, 0.104331920000000, 0.568281010000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.304173520000000, 0.203348510000000, 0.955226030000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.304173520000000, 0.296651490000000, 0.455226030000000 ] mass: 132.905452 - symbol: As # 9 coordinates: [ 0.528292170000000, 0.495639870000000, 0.329480550000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.907695370000000, 0.058638600000000, 0.155189210000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.471707830000000, 0.504360130000000, 0.670519450000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.092304630000000, 0.941361400000000, 0.844810790000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.471707830000000, 0.995639870000000, 0.170519450000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.528292170000000, 0.004360130000000, 0.829480550000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.907695370000000, 0.441361400000000, 0.655189210000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.092304630000000, 0.558638600000000, 0.344810790000000 ] mass: 74.921600 - symbol: Se # 17 coordinates: [ 0.327806360000000, 0.089917230000000, 0.648375600000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.327806360000000, 0.410082770000000, 0.148375600000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.273313060000000, 0.104123910000000, 0.247789340000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.802042340000000, 0.175947020000000, 0.257444780000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.197957660000000, 0.824052980000000, 0.742555220000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.802042340000000, 0.324052980000000, 0.757444780000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.672193640000000, 0.589917230000000, 0.851624400000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.201315920000000, 0.879610700000000, 0.066968440000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.197957660000000, 0.675947020000000, 0.242555220000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.201315920000000, 0.620389300000000, 0.566968440000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.798684080000000, 0.120389300000000, 0.933031560000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.798684080000000, 0.379610700000000, 0.433031560000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.726686940000000, 0.895876090000000, 0.752210660000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.726686940000000, 0.604123910000000, 0.252210660000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.672193640000000, 0.910082770000000, 0.351624400000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.273313060000000, 0.395876090000000, 0.747789340000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.142808586247415, 0.000000000000000, 0.062273449728741 ] # a* - [ 0.000000000000000, 0.067981617463361, 0.000000000000000 ] # b* - [ -0.000173944016665, 0.000000000000000, 0.097915611894015 ] # c*unit_cell: lattice: - [ 6.996959880000000, 0.000000000000000, 0.012429880000000 ] # a - [ 0.000000000000000, 14.709858890000000, 0.000000000000000 ] # b - [ -4.450003640000000, 0.000000000000000, 10.204970680000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.217239430000000, 0.895668080000000, 0.431718990000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.695826480000000, 0.703348510000000, 0.544773970000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.695826480000000, 0.796651490000000, 0.044773970000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.217239430000000, 0.604331920000000, 0.931718990000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.782760570000000, 0.395668080000000, 0.068281010000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.782760570000000, 0.104331920000000, 0.568281010000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.304173520000000, 0.203348510000000, 0.955226030000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.304173520000000, 0.296651490000000, 0.455226030000000 ] mass: 132.905452 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.528292170000000, 0.495639870000000, 0.329480550000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.907695370000000, 0.058638600000000, 0.155189210000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.471707830000000, 0.504360130000000, 0.670519450000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.092304630000000, 0.941361400000000, 0.844810790000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.471707830000000, 0.995639870000000, 0.170519450000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.528292170000000, 0.004360130000000, 0.829480550000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.907695370000000, 0.441361400000000, 0.655189210000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.092304630000000, 0.558638600000000, 0.344810790000000 ] mass: 74.921600 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.327806360000000, 0.089917230000000, 0.648375600000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.327806360000000, 0.410082770000000, 0.148375600000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.273313060000000, 0.104123910000000, 0.247789340000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.802042340000000, 0.175947020000000, 0.257444780000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.197957660000000, 0.824052980000000, 0.742555220000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.802042340000000, 0.324052980000000, 0.757444780000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.672193640000000, 0.589917230000000, 0.851624400000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.201315920000000, 0.879610700000000, 0.066968440000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.197957660000000, 0.675947020000000, 0.242555220000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.201315920000000, 0.620389300000000, 0.566968440000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.798684080000000, 0.120389300000000, 0.933031560000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.798684080000000, 0.379610700000000, 0.433031560000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.726686940000000, 0.895876090000000, 0.752210660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.726686940000000, 0.604123910000000, 0.252210660000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.672193640000000, 0.910082770000000, 0.351624400000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.273313060000000, 0.395876090000000, 0.747789340000000 ] mass: 78.960000 reduced_to: 32supercell: lattice: - [ 13.993919760000001, 0.000000000000000, 0.024859760000000 ] # a - [ 0.000000000000000, 14.709858890000000, 0.000000000000000 ] # b - [ -8.900007280000001, 0.000000000000000, 20.409941360000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.108619715000000, 0.895668080000000, 0.215859495000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.608619715000000, 0.895668080000000, 0.215859495000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.108619715000000, 0.895668080000000, 0.715859495000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.608619715000000, 0.895668080000000, 0.715859495000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.347913240000000, 0.703348510000000, 0.272386985000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.847913240000000, 0.703348510000000, 0.272386985000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.347913240000000, 0.703348510000000, 0.772386985000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.847913240000000, 0.703348510000000, 0.772386985000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.347913240000000, 0.796651490000000, 0.022386985000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.847913240000000, 0.796651490000000, 0.022386985000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.347913240000000, 0.796651490000000, 0.522386985000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.847913240000000, 0.796651490000000, 0.522386985000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.108619715000000, 0.604331920000000, 0.465859495000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.608619715000000, 0.604331920000000, 0.465859495000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.108619715000000, 0.604331920000000, 0.965859495000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.608619715000000, 0.604331920000000, 0.965859495000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.391380285000000, 0.395668080000000, 0.034140505000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.891380285000000, 0.395668080000000, 0.034140505000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.391380285000000, 0.395668080000000, 0.534140505000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.891380285000000, 0.395668080000000, 0.534140505000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.391380285000000, 0.104331920000000, 0.284140505000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.891380285000000, 0.104331920000000, 0.284140505000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.391380285000000, 0.104331920000000, 0.784140505000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.891380285000000, 0.104331920000000, 0.784140505000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.152086760000000, 0.203348510000000, 0.477613015000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.652086760000000, 0.203348510000000, 0.477613015000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.152086760000000, 0.203348510000000, 0.977613015000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.652086760000000, 0.203348510000000, 0.977613015000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.152086760000000, 0.296651490000000, 0.227613015000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.652086760000000, 0.296651490000000, 0.227613015000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.152086760000000, 0.296651490000000, 0.727613015000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.652086760000000, 0.296651490000000, 0.727613015000000 ] mass: 132.905452 reduced_to: 29 - symbol: As # 33 coordinates: [ 0.264146085000000, 0.495639870000000, 0.164740275000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.764146085000000, 0.495639870000000, 0.164740275000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.264146085000000, 0.495639870000000, 0.664740275000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.764146085000000, 0.495639870000000, 0.664740275000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.453847685000000, 0.058638600000000, 0.077594605000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.953847685000000, 0.058638600000000, 0.077594605000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.453847685000000, 0.058638600000000, 0.577594605000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.953847685000000, 0.058638600000000, 0.577594605000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.235853915000000, 0.504360130000000, 0.335259725000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.735853915000000, 0.504360130000000, 0.335259725000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.235853915000000, 0.504360130000000, 0.835259725000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 44 coordinates: [ 0.735853915000000, 0.504360130000000, 0.835259725000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 45 coordinates: [ 0.046152315000000, 0.941361400000000, 0.422405395000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.546152315000000, 0.941361400000000, 0.422405395000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.046152315000000, 0.941361400000000, 0.922405395000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 48 coordinates: [ 0.546152315000000, 0.941361400000000, 0.922405395000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 49 coordinates: [ 0.235853915000000, 0.995639870000000, 0.085259725000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.735853915000000, 0.995639870000000, 0.085259725000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.235853915000000, 0.995639870000000, 0.585259725000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.735853915000000, 0.995639870000000, 0.585259725000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.264146085000000, 0.004360130000000, 0.414740275000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.764146085000000, 0.004360130000000, 0.414740275000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 55 coordinates: [ 0.264146085000000, 0.004360130000000, 0.914740275000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 56 coordinates: [ 0.764146085000000, 0.004360130000000, 0.914740275000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 57 coordinates: [ 0.453847685000000, 0.441361400000000, 0.327594605000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.953847685000000, 0.441361400000000, 0.327594605000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.453847685000000, 0.441361400000000, 0.827594605000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.953847685000000, 0.441361400000000, 0.827594605000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.046152315000000, 0.558638600000000, 0.172405395000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.546152315000000, 0.558638600000000, 0.172405395000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.046152315000000, 0.558638600000000, 0.672405395000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.546152315000000, 0.558638600000000, 0.672405395000000 ] mass: 74.921600 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.163903180000000, 0.089917230000000, 0.324187800000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.663903180000000, 0.089917230000000, 0.324187800000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.163903180000000, 0.089917230000000, 0.824187800000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.663903180000000, 0.089917230000000, 0.824187800000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.163903180000000, 0.410082770000000, 0.074187800000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.663903180000000, 0.410082770000000, 0.074187800000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.163903180000000, 0.410082770000000, 0.574187800000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.663903180000000, 0.410082770000000, 0.574187800000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.136656530000000, 0.104123910000000, 0.123894670000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.636656530000000, 0.104123910000000, 0.123894670000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.136656530000000, 0.104123910000000, 0.623894670000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.636656530000000, 0.104123910000000, 0.623894670000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.401021170000000, 0.175947020000000, 0.128722390000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.901021170000000, 0.175947020000000, 0.128722390000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.401021170000000, 0.175947020000000, 0.628722390000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.901021170000000, 0.175947020000000, 0.628722390000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.098978830000000, 0.824052980000000, 0.371277610000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.598978830000000, 0.824052980000000, 0.371277610000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.098978830000000, 0.824052980000000, 0.871277610000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.598978830000000, 0.824052980000000, 0.871277610000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.401021170000000, 0.324052980000000, 0.378722390000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.901021170000000, 0.324052980000000, 0.378722390000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.401021170000000, 0.324052980000000, 0.878722390000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.901021170000000, 0.324052980000000, 0.878722390000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.336096820000000, 0.589917230000000, 0.425812200000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.836096820000000, 0.589917230000000, 0.425812200000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.336096820000000, 0.589917230000000, 0.925812200000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.836096820000000, 0.589917230000000, 0.925812200000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.100657960000000, 0.879610700000000, 0.033484220000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.600657960000000, 0.879610700000000, 0.033484220000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.100657960000000, 0.879610700000000, 0.533484220000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.600657960000000, 0.879610700000000, 0.533484220000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.098978830000000, 0.675947020000000, 0.121277610000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.598978830000000, 0.675947020000000, 0.121277610000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.098978830000000, 0.675947020000000, 0.621277610000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.598978830000000, 0.675947020000000, 0.621277610000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.100657960000000, 0.620389300000000, 0.283484220000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.600657960000000, 0.620389300000000, 0.283484220000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.100657960000000, 0.620389300000000, 0.783484220000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.600657960000000, 0.620389300000000, 0.783484220000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.399342040000000, 0.120389300000000, 0.466515780000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.899342040000000, 0.120389300000000, 0.466515780000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.399342040000000, 0.120389300000000, 0.966515780000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.899342040000000, 0.120389300000000, 0.966515780000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.399342040000000, 0.379610700000000, 0.216515780000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.899342040000000, 0.379610700000000, 0.216515780000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.399342040000000, 0.379610700000000, 0.716515780000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.899342040000000, 0.379610700000000, 0.716515780000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.363343470000000, 0.895876090000000, 0.376105330000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.863343470000000, 0.895876090000000, 0.376105330000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.363343470000000, 0.895876090000000, 0.876105330000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.863343470000000, 0.895876090000000, 0.876105330000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.363343470000000, 0.604123910000000, 0.126105330000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.863343470000000, 0.604123910000000, 0.126105330000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.363343470000000, 0.604123910000000, 0.626105330000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.863343470000000, 0.604123910000000, 0.626105330000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 121 coordinates: [ 0.336096820000000, 0.910082770000000, 0.175812200000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.836096820000000, 0.910082770000000, 0.175812200000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.336096820000000, 0.910082770000000, 0.675812200000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.836096820000000, 0.910082770000000, 0.675812200000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.136656530000000, 0.395876090000000, 0.373894670000000 ] mass: 78.960000 reduced_to: 125 - symbol: Se # 126 coordinates: [ 0.636656530000000, 0.395876090000000, 0.373894670000000 ] mass: 78.960000 reduced_to: 125 - symbol: Se # 127 coordinates: [ 0.136656530000000, 0.395876090000000, 0.873894670000000 ] mass: 78.960000 reduced_to: 125 - symbol: Se # 128 coordinates: [ 0.636656530000000, 0.395876090000000, 0.873894670000000 ] mass: 78.960000 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0099999842208327, 0.0000000000000000, 0.0000177646586516 ] forces: - [ -0.0170307500000000, 0.0015943100000000, 0.0060604400000000 ] - [ 0.0027166200000000, 0.0009133500000000, 0.0053604400000000 ] - [ 0.0022373000000000, 0.0008716300000000, 0.0053493700000000 ] - [ 0.0021255800000000, 0.0008713500000000, 0.0054142900000000 ] - [ 0.0023921500000000, -0.0016984600000000, -0.0014268800000000 ] - [ 0.0019346700000000, 0.0005510100000000, -0.0023903200000000 ] - [ 0.0013309400000000, -0.0000085800000000, -0.0021393500000000 ] - [ 0.0012883800000000, -0.0000582100000000, -0.0021504600000000 ] - [ 0.0015684400000000, -0.0000613600000000, -0.0023114700000000 ] - [ 0.0011720400000000, 0.0002730700000000, -0.0013620700000000 ] - [ 0.0011713600000000, 0.0000284100000000, -0.0021530300000000 ] - [ 0.0013906400000000, 0.0000300000000000, -0.0021463600000000 ] - [ 0.0021724100000000, -0.0007868000000000, 0.0053502300000000 ] - [ 0.0022033400000000, -0.0009134900000000, 0.0054462400000000 ] - [ 0.0021722700000000, -0.0009412900000000, 0.0053660800000000 ] - [ 0.0022033800000000, -0.0008255800000000, 0.0054227600000000 ] - [ -0.0021055100000000, 0.0008802900000000, -0.0054145400000000 ] - [ -0.0022207700000000, 0.0008332500000000, -0.0053881900000000 ] - [ -0.0021593600000000, 0.0008678600000000, -0.0053967900000000 ] - [ -0.0021433100000000, 0.0008669300000000, -0.0054074700000000 ] - [ -0.0015431200000000, 0.0000439700000000, -0.0049057400000000 ] - [ -0.0014913600000000, -0.0016516800000000, -0.0058287200000000 ] - [ -0.0021203500000000, -0.0009030700000000, -0.0053946800000000 ] - [ -0.0022012500000000, -0.0008044800000000, -0.0054208200000000 ] - [ -0.0013180300000000, -0.0000394500000000, 0.0021179600000000 ] - [ -0.0012618400000000, -0.0000134200000000, 0.0021479600000000 ] - [ -0.0013115500000000, 0.0000778100000000, 0.0020191200000000 ] - [ -0.0012484900000000, -0.0001100300000000, 0.0022480800000000 ] - [ -0.0013877900000000, 0.0000838700000000, 0.0022218900000000 ] - [ -0.0012184600000000, -0.0000290500000000, 0.0021211100000000 ] - [ -0.0012825600000000, 0.0000283300000000, 0.0021188000000000 ] - [ -0.0012882900000000, 0.0000245100000000, 0.0021427100000000 ] - [ -0.0091630000000000, 0.0016466100000000, -0.0029342200000000 ] - [ -0.0089936200000000, 0.0017600900000000, -0.0031049200000000 ] - [ -0.0091813000000000, 0.0017265100000000, -0.0029885700000000 ] - [ -0.0091537100000000, 0.0017303000000000, -0.0029811300000000 ] - [ -0.0226683400000000, -0.0017016700000000, -0.0004528300000000 ] - [ -0.0251920000000000, -0.0031467400000000, 0.0003432200000000 ] - [ -0.0236251000000000, -0.0020161300000000, -0.0004052300000000 ] - [ -0.0235443200000000, -0.0020392200000000, -0.0005025100000000 ] - [ 0.0089822300000000, -0.0017546200000000, 0.0027586500000000 ] - [ 0.0092549900000000, -0.0017499500000000, 0.0030781000000000 ] - [ 0.0091837800000000, -0.0017119400000000, 0.0029866100000000 ] - [ 0.0092114600000000, -0.0017536800000000, 0.0029840400000000 ] - [ 0.0241943200000000, 0.0014122200000000, -0.0001506400000000 ] - [ 0.0245054500000000, 0.0021889600000000, 0.0004657900000000 ] - [ 0.0236295600000000, 0.0021393700000000, -0.0003809100000000 ] - [ 0.0235405200000000, 0.0019017800000000, 0.0008612100000000 ] - [ 0.0089172200000000, 0.0028829400000000, 0.0015526300000000 ] - [ 0.0103037600000000, 0.0004338300000000, 0.0044022700000000 ] - [ 0.0090246700000000, 0.0015523700000000, 0.0028977000000000 ] - [ 0.0092993900000000, 0.0020024100000000, 0.0030740500000000 ] - [ -0.0099660000000000, -0.0013680700000000, -0.0032483400000000 ] - [ -0.0089904400000000, -0.0017988800000000, -0.0028896600000000 ] - [ -0.0089169200000000, -0.0017096400000000, -0.0030380700000000 ] - [ -0.0093179000000000, -0.0016731300000000, -0.0028800300000000 ] - [ -0.0236401200000000, 0.0020222500000000, -0.0003882000000000 ] - [ -0.0236274100000000, 0.0020450400000000, -0.0004175300000000 ] - [ -0.0235749600000000, 0.0020181500000000, -0.0004422500000000 ] - [ -0.0236603800000000, 0.0020564600000000, -0.0004332600000000 ] - [ 0.0232686800000000, -0.0020153800000000, 0.0008054900000000 ] - [ 0.0238061700000000, -0.0019991900000000, 0.0003897000000000 ] - [ 0.0236553900000000, -0.0020201600000000, 0.0004016800000000 ] - [ 0.0236226500000000, -0.0020290300000000, 0.0004493300000000 ] - [ 0.0017591100000000, 0.0030181500000000, -0.0002915600000000 ] - [ 0.0011970100000000, 0.0033018000000000, -0.0003196700000000 ] - [ 0.0013048600000000, 0.0032262700000000, -0.0002037500000000 ] - [ 0.0015131700000000, 0.0032263500000000, -0.0002627000000000 ] - [ 0.0014296100000000, -0.0032350700000000, -0.0002696800000000 ] - [ 0.0013813700000000, -0.0032590300000000, -0.0002440200000000 ] - [ 0.0014225600000000, -0.0032564700000000, -0.0002319200000000 ] - [ 0.0014212100000000, -0.0032494000000000, -0.0002621000000000 ] - [ 0.0226853100000000, 0.0075623200000000, -0.0077485400000000 ] - [ 0.0211192500000000, 0.0070749500000000, -0.0078359200000000 ] - [ 0.0217825400000000, 0.0070252900000000, -0.0077347500000000 ] - [ 0.0218444900000000, 0.0069415000000000, -0.0077392300000000 ] - [ -0.0082346300000000, -0.0098901000000000, 0.0007337500000000 ] - [ -0.0073405200000000, -0.0092667700000000, 0.0002919600000000 ] - [ -0.0077157000000000, -0.0096581800000000, 0.0006249500000000 ] - [ -0.0078191500000000, -0.0096790600000000, 0.0006724100000000 ] - [ 0.0084705700000000, 0.0105756800000000, -0.0016997400000000 ] - [ 0.0075533500000000, 0.0096331200000000, -0.0007251600000000 ] - [ 0.0076522900000000, 0.0098022900000000, -0.0003776700000000 ] - [ 0.0077890000000000, 0.0096428900000000, -0.0007796100000000 ] - [ -0.0076791000000000, 0.0095723200000000, 0.0006157700000000 ] - [ -0.0077848000000000, 0.0097565000000000, 0.0006665200000000 ] - [ -0.0077990100000000, 0.0096889700000000, 0.0006437100000000 ] - [ -0.0077051800000000, 0.0096522100000000, 0.0006393400000000 ] - [ -0.0013004100000000, 0.0033779600000000, 0.0002419400000000 ] - [ -0.0014638900000000, 0.0032047600000000, 0.0002385900000000 ] - [ -0.0014098700000000, 0.0032711000000000, 0.0002972200000000 ] - [ -0.0013892000000000, 0.0032418700000000, 0.0002090000000000 ] - [ 0.0015297100000000, 0.0036292900000000, 0.0002080100000000 ] - [ 0.0011453900000000, 0.0041442900000000, -0.0005338400000000 ] - [ 0.0012599300000000, 0.0041168700000000, 0.0002166700000000 ] - [ 0.0010823900000000, 0.0038613500000000, -0.0002553600000000 ] - [ 0.0083555400000000, -0.0099370300000000, -0.0011235700000000 ] - [ 0.0076403300000000, -0.0097169300000000, -0.0006169300000000 ] - [ 0.0077592800000000, -0.0096880400000000, -0.0006195600000000 ] - [ 0.0078123700000000, -0.0096655300000000, -0.0006504500000000 ] - [ 0.0016241100000000, -0.0039825400000000, -0.0000314600000000 ] - [ 0.0010877500000000, -0.0039445200000000, -0.0000638000000000 ] - [ 0.0012556300000000, -0.0040241500000000, -0.0000147700000000 ] - [ 0.0012602800000000, -0.0040212800000000, -0.0000546100000000 ] - [ -0.0011177600000000, -0.0039788500000000, 0.0000937800000000 ] - [ -0.0013338600000000, -0.0040582000000000, 0.0000733000000000 ] - [ -0.0013695500000000, -0.0041685700000000, 0.0000830400000000 ] - [ -0.0009425800000000, -0.0035741000000000, -0.0002781800000000 ] - [ -0.0012639500000000, 0.0040461400000000, 0.0000148400000000 ] - [ -0.0011896100000000, 0.0040038100000000, 0.0000553500000000 ] - [ -0.0012256000000000, 0.0040243800000000, 0.0000508400000000 ] - [ -0.0012340000000000, 0.0040226200000000, 0.0000408200000000 ] - [ -0.0216705800000000, -0.0076429900000000, 0.0079221100000000 ] - [ -0.0219139700000000, -0.0068111500000000, 0.0078853000000000 ] - [ -0.0220197800000000, -0.0069457600000000, 0.0076356700000000 ] - [ -0.0214549000000000, -0.0069585400000000, 0.0078450400000000 ] - [ -0.0218374100000000, 0.0070608700000000, 0.0077775500000000 ] - [ -0.0217990500000000, 0.0068264400000000, 0.0077787000000000 ] - [ -0.0217670900000000, 0.0069693500000000, 0.0077632900000000 ] - [ -0.0217712800000000, 0.0069697000000000, 0.0077698400000000 ] - [ 0.0042569900000000, -0.0037455100000000, 0.0002882300000000 ] - [ 0.0048190900000000, -0.0027245400000000, 0.0007102100000000 ] - [ -0.0013431600000000, -0.0032405600000000, 0.0003053900000000 ] - [ -0.0014691900000000, -0.0032991600000000, 0.0001772700000000 ] - [ 0.0218586400000000, -0.0069908200000000, -0.0077837100000000 ] - [ 0.0217616300000000, -0.0069515900000000, -0.0077816200000000 ] - [ 0.0217984000000000, -0.0069750500000000, -0.0077483300000000 ] - [ 0.0218001800000000, -0.0069588200000000, -0.0077709500000000 ]- atom: 1 displacement: [ -0.0099999842208327, 0.0000000000000000, -0.0000177646586516 ] forces: - [ 0.0214036400000000, 0.0001199800000000, 0.0049919500000000 ] - [ 0.0016077000000000, 0.0008209200000000, 0.0054410400000000 ] - [ 0.0020873100000000, 0.0008626900000000, 0.0054511900000000 ] - [ 0.0021985900000000, 0.0008630700000000, 0.0053860500000000 ] - [ 0.0002140200000000, 0.0016325500000000, -0.0028378600000000 ] - [ 0.0006626000000000, -0.0006068100000000, -0.0018783000000000 ] - [ 0.0012707700000000, -0.0000413200000000, -0.0021333500000000 ] - [ 0.0013132300000000, 0.0000082900000000, -0.0021218900000000 ] - [ 0.0010343200000000, 0.0001116500000000, -0.0019606800000000 ] - [ 0.0014325700000000, -0.0002235900000000, -0.0029110400000000 ] - [ 0.0014300500000000, 0.0000224900000000, -0.0021197300000000 ] - [ 0.0012113600000000, 0.0000205400000000, -0.0021259600000000 ] - [ 0.0021521500000000, -0.0009463500000000, 0.0054507800000000 ] - [ 0.0021209600000000, -0.0008202700000000, 0.0053553100000000 ] - [ 0.0021518300000000, -0.0007927800000000, 0.0054355900000000 ] - [ 0.0021210500000000, -0.0009084400000000, 0.0053783600000000 ] - [ -0.0022194500000000, 0.0008541200000000, -0.0053886100000000 ] - [ -0.0021037800000000, 0.0009016200000000, -0.0054148700000000 ] - [ -0.0021655500000000, 0.0008663500000000, -0.0054065700000000 ] - [ -0.0021814500000000, 0.0008674500000000, -0.0053954000000000 ] - [ -0.0027803900000000, -0.0017713000000000, -0.0058928000000000 ] - [ -0.0028370800000000, -0.0000764700000000, -0.0049697500000000 ] - [ -0.0022046300000000, -0.0008308100000000, -0.0054086500000000 ] - [ -0.0021237300000000, -0.0009293000000000, -0.0053831700000000 ] - [ -0.0012840100000000, -0.0000106200000000, 0.0021516900000000 ] - [ -0.0013404200000000, -0.0000366000000000, 0.0021222200000000 ] - [ -0.0012905700000000, -0.0001267000000000, 0.0022498800000000 ] - [ -0.0013540900000000, 0.0000607800000000, 0.0020212200000000 ] - [ -0.0012145100000000, -0.0000338000000000, 0.0020489300000000 ] - [ -0.0013837800000000, 0.0000795600000000, 0.0021488900000000 ] - [ -0.0013196400000000, 0.0000221500000000, 0.0021509600000000 ] - [ -0.0013137100000000, 0.0000259500000000, 0.0021268900000000 ] - [ -0.0091936200000000, 0.0018080700000000, -0.0030674700000000 ] - [ -0.0093571400000000, 0.0016881800000000, -0.0029019600000000 ] - [ -0.0091821100000000, 0.0017287100000000, -0.0029896300000000 ] - [ -0.0091907800000000, 0.0017277400000000, -0.0030134900000000 ] - [ -0.0245902800000000, -0.0023234500000000, -0.0004059000000000 ] - [ -0.0220621600000000, -0.0008840000000000, -0.0012046500000000 ] - [ -0.0236317300000000, -0.0020200600000000, -0.0004576700000000 ] - [ -0.0237149800000000, -0.0019957600000000, -0.0003605200000000 ] - [ 0.0093720200000000, -0.0016997700000000, 0.0032305700000000 ] - [ 0.0090936200000000, -0.0016992400000000, 0.0029015700000000 ] - [ 0.0091661700000000, -0.0017225200000000, 0.0030096600000000 ] - [ 0.0091452600000000, -0.0017127200000000, 0.0029922700000000 ] - [ 0.0230732300000000, 0.0026081600000000, 0.0010048500000000 ] - [ 0.0227487300000000, 0.0018358800000000, 0.0003959700000000 ] - [ 0.0236343500000000, 0.0018803600000000, 0.0012348500000000 ] - [ 0.0237209200000000, 0.0021188600000000, -0.0000057900000000 ] - [ 0.0094264600000000, 0.0005694700000000, 0.0044657300000000 ] - [ 0.0080109100000000, 0.0030104400000000, 0.0016329000000000 ] - [ 0.0093233500000000, 0.0019024200000000, 0.0031038500000000 ] - [ 0.0090544600000000, 0.0014536600000000, 0.0029145800000000 ] - [ -0.0083882000000000, -0.0020862300000000, -0.0027674200000000 ] - [ -0.0093561100000000, -0.0016639300000000, -0.0031075600000000 ] - [ -0.0094238900000000, -0.0017384100000000, -0.0029823900000000 ] - [ -0.0090290400000000, -0.0017805500000000, -0.0031285800000000 ] - [ -0.0236224500000000, 0.0020118200000000, -0.0004744200000000 ] - [ -0.0236340300000000, 0.0020014200000000, -0.0004391700000000 ] - [ -0.0236766300000000, 0.0020152800000000, -0.0004266700000000 ] - [ -0.0236013300000000, 0.0019802100000000, -0.0004293800000000 ] - [ 0.0239863700000000, -0.0020121400000000, 0.0000620800000000 ] - [ 0.0234571000000000, -0.0020376400000000, 0.0004737500000000 ] - [ 0.0235994300000000, -0.0020211600000000, 0.0004610400000000 ] - [ 0.0236336700000000, -0.0020020300000000, 0.0004116900000000 ] - [ 0.0010613000000000, 0.0034678300000000, -0.0002249900000000 ] - [ 0.0016202900000000, 0.0032021900000000, -0.0001941800000000 ] - [ 0.0015130000000000, 0.0032743700000000, -0.0003053700000000 ] - [ 0.0013050600000000, 0.0032739600000000, -0.0002459900000000 ] - [ 0.0013886700000000, -0.0032644900000000, -0.0002380000000000 ] - [ 0.0014362600000000, -0.0032420200000000, -0.0002666300000000 ] - [ 0.0013945800000000, -0.0032456700000000, -0.0002800000000000 ] - [ 0.0013965700000000, -0.0032506500000000, -0.0002473800000000 ] - [ 0.0208848700000000, 0.0063690600000000, -0.0077821100000000 ] - [ 0.0224501900000000, 0.0068635900000000, -0.0076958500000000 ] - [ 0.0217891500000000, 0.0069090900000000, -0.0077929700000000 ] - [ 0.0217272500000000, 0.0069906900000000, -0.0077890100000000 ] - [ -0.0073189400000000, -0.0094574000000000, 0.0005551400000000 ] - [ -0.0082124200000000, -0.0100793200000000, 0.0009981100000000 ] - [ -0.0078353200000000, -0.0096879000000000, 0.0006640500000000 ] - [ -0.0077324200000000, -0.0096659000000000, 0.0006169100000000 ] - [ 0.0070723900000000, 0.0087673200000000, 0.0004376600000000 ] - [ 0.0079978800000000, 0.0097124900000000, -0.0005670000000000 ] - [ 0.0078978400000000, 0.0095447000000000, -0.0009125800000000 ] - [ 0.0077619700000000, 0.0097046700000000, -0.0005112200000000 ] - [ -0.0078720100000000, 0.0097724500000000, 0.0006732800000000 ] - [ -0.0077659200000000, 0.0095897700000000, 0.0006219300000000 ] - [ -0.0077517800000000, 0.0096580100000000, 0.0006451600000000 ] - [ -0.0078461300000000, 0.0096930100000000, 0.0006505600000000 ] - [ -0.0015164200000000, 0.0031242400000000, 0.0002673800000000 ] - [ -0.0013538200000000, 0.0032966700000000, 0.0002695300000000 ] - [ -0.0014089500000000, 0.0032280000000000, 0.0002081500000000 ] - [ -0.0014280100000000, 0.0032607500000000, 0.0003019400000000 ] - [ 0.0009553500000000, 0.0044231600000000, -0.0002955900000000 ] - [ 0.0013415100000000, 0.0039100600000000, 0.0004424800000000 ] - [ 0.0012256400000000, 0.0039372500000000, -0.0002985500000000 ] - [ 0.0014051400000000, 0.0041937600000000, 0.0001694000000000 ] - [ 0.0071907900000000, -0.0094095200000000, -0.0001658400000000 ] - [ 0.0079109000000000, -0.0096271800000000, -0.0006749300000000 ] - [ 0.0077916800000000, -0.0096574700000000, -0.0006716400000000 ] - [ 0.0077379700000000, -0.0096816800000000, -0.0006397500000000 ] - [ 0.0008645000000000, -0.0040720100000000, -0.0000574000000000 ] - [ 0.0013986300000000, -0.0041073900000000, -0.0000218300000000 ] - [ 0.0012326400000000, -0.0040307500000000, -0.0000688000000000 ] - [ 0.0012256000000000, -0.0040310500000000, -0.0000322500000000 ] - [ -0.0013690600000000, -0.0040747500000000, -0.0000075400000000 ] - [ -0.0011520000000000, -0.0039930600000000, 0.0000102600000000 ] - [ -0.0011172800000000, -0.0038830700000000, -0.0000002600000000 ] - [ -0.0015445700000000, -0.0044781000000000, 0.0003619300000000 ] - [ -0.0012237200000000, 0.0040076600000000, 0.0000671000000000 ] - [ -0.0012975400000000, 0.0040490100000000, 0.0000287800000000 ] - [ -0.0012601800000000, 0.0040275100000000, 0.0000344100000000 ] - [ -0.0012530000000000, 0.0040306400000000, 0.0000420900000000 ] - [ -0.0218820000000000, -0.0062892700000000, 0.0076179400000000 ] - [ -0.0216579400000000, -0.0071221400000000, 0.0076404200000000 ] - [ -0.0215520000000000, -0.0069863000000000, 0.0078916900000000 ] - [ -0.0221163100000000, -0.0069739400000000, 0.0076832900000000 ] - [ -0.0217370100000000, 0.0068721800000000, 0.0077492200000000 ] - [ -0.0217718000000000, 0.0071084600000000, 0.0077480800000000 ] - [ -0.0218027500000000, 0.0069640900000000, 0.0077633600000000 ] - [ -0.0218015500000000, 0.0069628100000000, 0.0077569500000000 ] - [ -0.0068457100000000, -0.0027396700000000, 0.0001589900000000 ] - [ -0.0078808100000000, -0.0037470000000000, -0.0002888200000000 ] - [ -0.0014747900000000, -0.0032605500000000, 0.0002036500000000 ] - [ -0.0013489500000000, -0.0032015500000000, 0.0003311700000000 ] - [ 0.0217116500000000, -0.0069434700000000, -0.0077448100000000 ] - [ 0.0218101800000000, -0.0069813500000000, -0.0077470200000000 ] - [ 0.0217747700000000, -0.0069563900000000, -0.0077806100000000 ] - [ 0.0217699700000000, -0.0069745500000000, -0.0077571000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0028762600000000, -0.0108294900000000, 0.0047581600000000 ] - [ 0.0022061800000000, 0.0007932300000000, 0.0053974200000000 ] - [ 0.0021641600000000, 0.0008456700000000, 0.0053750200000000 ] - [ 0.0021637100000000, 0.0008156100000000, 0.0053920300000000 ] - [ -0.0004309000000000, 0.0007766900000000, -0.0028250200000000 ] - [ 0.0017887000000000, 0.0000236900000000, -0.0023276800000000 ] - [ 0.0012960700000000, -0.0000559900000000, -0.0021463100000000 ] - [ 0.0012939600000000, -0.0000621500000000, -0.0021353700000000 ] - [ 0.0013077000000000, -0.0001034600000000, -0.0021085500000000 ] - [ 0.0016297000000000, -0.0001901600000000, -0.0014157500000000 ] - [ 0.0012797300000000, -0.0000995600000000, -0.0021483800000000 ] - [ 0.0013181400000000, -0.0000152600000000, -0.0021542100000000 ] - [ 0.0022342800000000, -0.0008930000000000, 0.0052585900000000 ] - [ 0.0021187700000000, -0.0009044100000000, 0.0053284900000000 ] - [ 0.0020801100000000, -0.0008935200000000, 0.0055941200000000 ] - [ 0.0022059800000000, -0.0009043400000000, 0.0055154100000000 ] - [ -0.0021728000000000, 0.0009381400000000, -0.0053371200000000 ] - [ -0.0021252400000000, 0.0011498900000000, -0.0053069600000000 ] - [ -0.0021599800000000, 0.0009597900000000, -0.0054967800000000 ] - [ -0.0021593600000000, 0.0008985300000000, -0.0054662600000000 ] - [ -0.0012497200000000, -0.0003140600000000, -0.0051175800000000 ] - [ -0.0029499800000000, -0.0005056600000000, -0.0050791700000000 ] - [ -0.0021958600000000, -0.0008510100000000, -0.0054022000000000 ] - [ -0.0020971700000000, -0.0008700400000000, -0.0054431000000000 ] - [ -0.0013841300000000, 0.0001053400000000, 0.0021890500000000 ] - [ -0.0012584800000000, 0.0000468800000000, 0.0020868200000000 ] - [ -0.0012248100000000, 0.0000998700000000, 0.0020860300000000 ] - [ -0.0014280500000000, 0.0000743000000000, 0.0021038700000000 ] - [ -0.0012446300000000, 0.0005517300000000, 0.0021939200000000 ] - [ -0.0013094300000000, 0.0001734900000000, 0.0021520900000000 ] - [ -0.0012974400000000, 0.0000604100000000, 0.0021342200000000 ] - [ -0.0012950900000000, 0.0000959300000000, 0.0021275700000000 ] - [ -0.0096363300000000, 0.0023757100000000, -0.0030520900000000 ] - [ -0.0089190800000000, 0.0020824800000000, -0.0030155500000000 ] - [ -0.0091853200000000, 0.0017261100000000, -0.0030256300000000 ] - [ -0.0092016000000000, 0.0017284400000000, -0.0030353400000000 ] - [ -0.0235316500000000, -0.0019386000000000, -0.0004558000000000 ] - [ -0.0246500100000000, -0.0005681300000000, -0.0027545700000000 ] - [ -0.0237914300000000, -0.0021300500000000, -0.0001641000000000 ] - [ -0.0236292800000000, -0.0020516400000000, -0.0004795600000000 ] - [ 0.0082541000000000, -0.0010431900000000, 0.0022866400000000 ] - [ 0.0091353500000000, -0.0016778400000000, 0.0029225000000000 ] - [ 0.0091904900000000, -0.0016735900000000, 0.0030516800000000 ] - [ 0.0091912400000000, -0.0016122800000000, 0.0030608700000000 ] - [ 0.0237143200000000, 0.0015259000000000, 0.0004320800000000 ] - [ 0.0240254800000000, 0.0023056600000000, 0.0005494400000000 ] - [ 0.0237959600000000, 0.0021646000000000, 0.0004580200000000 ] - [ 0.0236038800000000, 0.0019922300000000, 0.0004202500000000 ] - [ 0.0099663200000000, 0.0010503300000000, 0.0028072600000000 ] - [ 0.0088473900000000, 0.0013168500000000, 0.0032023200000000 ] - [ 0.0090527800000000, 0.0016347400000000, 0.0029943700000000 ] - [ 0.0092584600000000, 0.0017205800000000, 0.0029965200000000 ] - [ -0.0086630500000000, -0.0030116400000000, -0.0016731700000000 ] - [ -0.0091549000000000, -0.0017899400000000, -0.0029018000000000 ] - [ -0.0091891000000000, -0.0017411900000000, -0.0030310200000000 ] - [ -0.0094221500000000, -0.0022308500000000, -0.0032866000000000 ] - [ -0.0237301500000000, 0.0020548300000000, -0.0005140700000000 ] - [ -0.0233613200000000, 0.0020923800000000, -0.0005280700000000 ] - [ -0.0236015500000000, 0.0019843800000000, -0.0004187700000000 ] - [ -0.0235687000000000, 0.0019728400000000, -0.0004323500000000 ] - [ 0.0241900100000000, -0.0013007900000000, 0.0002756800000000 ] - [ 0.0235892300000000, -0.0020596500000000, 0.0004243000000000 ] - [ 0.0236241200000000, -0.0019755500000000, 0.0004167200000000 ] - [ 0.0236033200000000, -0.0019702800000000, 0.0004273400000000 ] - [ 0.0008755400000000, 0.0080669700000000, 0.0017400500000000 ] - [ 0.0013836500000000, 0.0033097800000000, -0.0003656400000000 ] - [ 0.0014392100000000, 0.0032455200000000, -0.0002213800000000 ] - [ 0.0015572400000000, 0.0033207200000000, -0.0000686000000000 ] - [ 0.0014933700000000, -0.0035819700000000, -0.0004350100000000 ] - [ 0.0013061500000000, -0.0034850400000000, -0.0004665300000000 ] - [ 0.0014032400000000, -0.0032491000000000, -0.0002251300000000 ] - [ 0.0014137100000000, -0.0032454500000000, -0.0002087600000000 ] - [ 0.0226971200000000, 0.0096773300000000, -0.0084927700000000 ] - [ 0.0216554200000000, 0.0070468900000000, -0.0078540700000000 ] - [ 0.0218162300000000, 0.0069986400000000, -0.0077652200000000 ] - [ 0.0216673000000000, 0.0069777900000000, -0.0078653600000000 ] - [ -0.0078381400000000, -0.0096881900000000, 0.0007008000000000 ] - [ -0.0074121500000000, -0.0101405400000000, 0.0010831100000000 ] - [ -0.0077093500000000, -0.0097231400000000, 0.0005832800000000 ] - [ -0.0077882600000000, -0.0096850400000000, 0.0006729200000000 ] - [ 0.0084506900000000, 0.0109985600000000, -0.0019023100000000 ] - [ 0.0075468500000000, 0.0098442600000000, -0.0005533700000000 ] - [ 0.0077527200000000, 0.0096972000000000, -0.0006127300000000 ] - [ 0.0077926100000000, 0.0098044000000000, -0.0006633700000000 ] - [ -0.0076570100000000, 0.0093259700000000, 0.0007632300000000 ] - [ -0.0078581300000000, 0.0094659300000000, 0.0007305500000000 ] - [ -0.0077806600000000, 0.0096418300000000, 0.0006301800000000 ] - [ -0.0078226700000000, 0.0096055500000000, 0.0006503600000000 ] - [ -0.0013436800000000, 0.0032951600000000, 0.0005860300000000 ] - [ -0.0013974400000000, 0.0032918700000000, 0.0003613200000000 ] - [ -0.0013984100000000, 0.0032246900000000, 0.0001869200000000 ] - [ -0.0014161200000000, 0.0031547500000000, 0.0001478800000000 ] - [ 0.0011349800000000, 0.0040765400000000, 0.0000505200000000 ] - [ 0.0013494800000000, 0.0042160000000000, -0.0000001200000000 ] - [ 0.0012622200000000, 0.0041901300000000, 0.0000590000000000 ] - [ 0.0011933000000000, 0.0040036300000000, -0.0000818200000000 ] - [ 0.0071371000000000, -0.0087349800000000, 0.0007448700000000 ] - [ 0.0077634300000000, -0.0095979200000000, -0.0006875200000000 ] - [ 0.0077783200000000, -0.0096692400000000, -0.0006147500000000 ] - [ 0.0077869600000000, -0.0096529800000000, -0.0006120300000000 ] - [ 0.0020027400000000, -0.0047221900000000, 0.0000553700000000 ] - [ 0.0013125000000000, -0.0041322200000000, -0.0000068600000000 ] - [ 0.0012298300000000, -0.0040365300000000, -0.0000436000000000 ] - [ 0.0012558500000000, -0.0040534800000000, -0.0000569800000000 ] - [ -0.0011326900000000, -0.0037567100000000, -0.0003192700000000 ] - [ -0.0012737400000000, -0.0039926300000000, 0.0000510900000000 ] - [ -0.0012337200000000, -0.0040041300000000, 0.0000564200000000 ] - [ -0.0011221300000000, -0.0041668000000000, 0.0007610300000000 ] - [ -0.0010068900000000, 0.0037120900000000, 0.0001510700000000 ] - [ -0.0013288400000000, 0.0039288900000000, 0.0001157000000000 ] - [ -0.0012337500000000, 0.0040253900000000, 0.0000476700000000 ] - [ -0.0012355800000000, 0.0040235700000000, 0.0000666700000000 ] - [ -0.0222429500000000, -0.0069660400000000, 0.0076191300000000 ] - [ -0.0217765200000000, -0.0068027500000000, 0.0077996600000000 ] - [ -0.0217967500000000, -0.0069332300000000, 0.0077852700000000 ] - [ -0.0218493000000000, -0.0068741400000000, 0.0077972400000000 ] - [ -0.0218077700000000, 0.0069519200000000, 0.0077057400000000 ] - [ -0.0220776400000000, 0.0066274100000000, 0.0077758000000000 ] - [ -0.0217802000000000, 0.0069630100000000, 0.0077795200000000 ] - [ -0.0217748300000000, 0.0069661900000000, 0.0077767000000000 ] - [ -0.0013525800000000, -0.0027837900000000, -0.0000836700000000 ] - [ -0.0020452600000000, -0.0031578600000000, -0.0002022100000000 ] - [ -0.0013666200000000, -0.0032148100000000, 0.0002557600000000 ] - [ -0.0014591000000000, -0.0032135200000000, 0.0002301400000000 ] - [ 0.0217516500000000, -0.0072899300000000, -0.0075962300000000 ] - [ 0.0218074100000000, -0.0070256200000000, -0.0077028500000000 ] - [ 0.0217657900000000, -0.0069844500000000, -0.0077795900000000 ] - [ 0.0217490300000000, -0.0069841200000000, -0.0077731000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014035400000000, 0.0123763000000000, 0.0060669800000000 ] - [ 0.0021171700000000, 0.0009423600000000, 0.0054040700000000 ] - [ 0.0021587100000000, 0.0008893300000000, 0.0054266900000000 ] - [ 0.0021591400000000, 0.0009197500000000, 0.0054099600000000 ] - [ 0.0030490600000000, -0.0008371600000000, -0.0014393600000000 ] - [ 0.0008103400000000, -0.0000761900000000, -0.0019425100000000 ] - [ 0.0013045000000000, 0.0000017900000000, -0.0021251900000000 ] - [ 0.0013073300000000, 0.0000080200000000, -0.0021355700000000 ] - [ 0.0012931900000000, 0.0001582900000000, -0.0021633200000000 ] - [ 0.0009707300000000, 0.0002478600000000, -0.0028556300000000 ] - [ 0.0013206700000000, 0.0001544400000000, -0.0021230700000000 ] - [ 0.0012829700000000, 0.0000702500000000, -0.0021169800000000 ] - [ 0.0020882200000000, -0.0008410500000000, 0.0055442900000000 ] - [ 0.0022044100000000, -0.0008304000000000, 0.0054735500000000 ] - [ 0.0022430600000000, -0.0008415400000000, 0.0052073300000000 ] - [ 0.0021165100000000, -0.0008302800000000, 0.0052856700000000 ] - [ -0.0021502200000000, 0.0007966900000000, -0.0054659500000000 ] - [ -0.0021969500000000, 0.0005852300000000, -0.0054968700000000 ] - [ -0.0021627600000000, 0.0007748300000000, -0.0053048300000000 ] - [ -0.0021637700000000, 0.0008365900000000, -0.0053359100000000 ] - [ -0.0030675600000000, -0.0014211400000000, -0.0056836000000000 ] - [ -0.0013770300000000, -0.0012306800000000, -0.0057215200000000 ] - [ -0.0021271900000000, -0.0008839800000000, -0.0054002500000000 ] - [ -0.0022256800000000, -0.0008652600000000, -0.0053599700000000 ] - [ -0.0012162100000000, -0.0001599500000000, 0.0020820200000000 ] - [ -0.0013427300000000, -0.0001016000000000, 0.0021847300000000 ] - [ -0.0013761700000000, -0.0001542300000000, 0.0021851500000000 ] - [ -0.0011738700000000, -0.0001290300000000, 0.0021664400000000 ] - [ -0.0013556800000000, -0.0004963200000000, 0.0020760800000000 ] - [ -0.0012921100000000, -0.0001199200000000, 0.0021185000000000 ] - [ -0.0013036300000000, -0.0000058100000000, 0.0021363300000000 ] - [ -0.0013060100000000, -0.0000417000000000, 0.0021431400000000 ] - [ -0.0087061700000000, 0.0010688600000000, -0.0029791200000000 ] - [ -0.0094266300000000, 0.0013612000000000, -0.0030122000000000 ] - [ -0.0091661700000000, 0.0017305100000000, -0.0029832800000000 ] - [ -0.0091457800000000, 0.0017200100000000, -0.0029843600000000 ] - [ -0.0237275700000000, -0.0020770500000000, -0.0003994600000000 ] - [ -0.0226174400000000, -0.0034323600000000, 0.0018659200000000 ] - [ -0.0234671200000000, -0.0018848500000000, -0.0006932100000000 ] - [ -0.0236331200000000, -0.0019697200000000, -0.0003762100000000 ] - [ 0.0100940000000000, -0.0024053800000000, 0.0037482000000000 ] - [ 0.0092080900000000, -0.0017672100000000, 0.0031064100000000 ] - [ 0.0091524500000000, -0.0017673900000000, 0.0029708000000000 ] - [ 0.0091530500000000, -0.0018341100000000, 0.0029640500000000 ] - [ 0.0235482200000000, 0.0024792400000000, 0.0004209700000000 ] - [ 0.0232310900000000, 0.0017168300000000, 0.0003071900000000 ] - [ 0.0234658900000000, 0.0018569200000000, 0.0004011900000000 ] - [ 0.0236557600000000, 0.0020280100000000, 0.0004361600000000 ] - [ 0.0083756500000000, 0.0023905700000000, 0.0032246500000000 ] - [ 0.0095067200000000, 0.0021280200000000, 0.0028202600000000 ] - [ 0.0092910000000000, 0.0018110400000000, 0.0030270900000000 ] - [ 0.0090876900000000, 0.0017285100000000, 0.0030225500000000 ] - [ -0.0096802400000000, -0.0004315600000000, -0.0043628900000000 ] - [ -0.0091872200000000, -0.0016557300000000, -0.0031248800000000 ] - [ -0.0091572800000000, -0.0017070500000000, -0.0029899700000000 ] - [ -0.0089243900000000, -0.0012181600000000, -0.0027384800000000 ] - [ -0.0235280400000000, 0.0019527700000000, -0.0003430300000000 ] - [ -0.0239009500000000, 0.0019200700000000, -0.0003273900000000 ] - [ -0.0236611400000000, 0.0020328900000000, -0.0004373000000000 ] - [ -0.0236930300000000, 0.0020449000000000, -0.0004248400000000 ] - [ 0.0230718500000000, -0.0027105200000000, 0.0005717800000000 ] - [ 0.0236694600000000, -0.0019504700000000, 0.0004305000000000 ] - [ 0.0236387200000000, -0.0020372300000000, 0.0004392700000000 ] - [ 0.0236572100000000, -0.0020422900000000, 0.0004297700000000 ] - [ 0.0019321200000000, -0.0014528600000000, -0.0021314300000000 ] - [ 0.0014345400000000, 0.0031867100000000, -0.0001396200000000 ] - [ 0.0013800300000000, 0.0032490600000000, -0.0002816500000000 ] - [ 0.0012625200000000, 0.0031750900000000, -0.0004340600000000 ] - [ 0.0013245500000000, -0.0029131800000000, -0.0000677400000000 ] - [ 0.0015131600000000, -0.0030090300000000, -0.0000369700000000 ] - [ 0.0014152200000000, -0.0032457900000000, -0.0002790500000000 ] - [ 0.0014039900000000, -0.0032505600000000, -0.0002970300000000 ] - [ 0.0209085600000000, 0.0043385400000000, -0.0070939600000000 ] - [ 0.0219109500000000, 0.0068839600000000, -0.0076729000000000 ] - [ 0.0217527200000000, 0.0069311100000000, -0.0077620600000000 ] - [ 0.0219012200000000, 0.0069516200000000, -0.0076612200000000 ] - [ -0.0077143700000000, -0.0096576900000000, 0.0005867000000000 ] - [ -0.0081366900000000, -0.0092090600000000, 0.0002095900000000 ] - [ -0.0078429200000000, -0.0096233500000000, 0.0007038900000000 ] - [ -0.0077643400000000, -0.0096615900000000, 0.0006141900000000 ] - [ 0.0070959200000000, 0.0083615300000000, 0.0006231300000000 ] - [ 0.0080051600000000, 0.0095024300000000, -0.0007342600000000 ] - [ 0.0077999600000000, 0.0096500900000000, -0.0006756700000000 ] - [ 0.0077598700000000, 0.0095431100000000, -0.0006238700000000 ] - [ -0.0078963000000000, 0.0100224700000000, 0.0005227300000000 ] - [ -0.0076941400000000, 0.0098818700000000, 0.0005558800000000 ] - [ -0.0077716500000000, 0.0097049200000000, 0.0006573100000000 ] - [ -0.0077297800000000, 0.0097431500000000, 0.0006361500000000 ] - [ -0.0014746600000000, 0.0031991900000000, -0.0000846100000000 ] - [ -0.0014208600000000, 0.0032029000000000, 0.0001416200000000 ] - [ -0.0014200800000000, 0.0032695300000000, 0.0003159600000000 ] - [ -0.0014027500000000, 0.0033389700000000, 0.0003545500000000 ] - [ 0.0013512300000000, 0.0039852200000000, -0.0001392400000000 ] - [ 0.0011375200000000, 0.0038421400000000, -0.0000906700000000 ] - [ 0.0012244700000000, 0.0038694800000000, -0.0001439000000000 ] - [ 0.0012945500000000, 0.0040548200000000, -0.0000063800000000 ] - [ 0.0084348200000000, -0.0106901000000000, -0.0020850400000000 ] - [ 0.0077890100000000, -0.0097507300000000, -0.0006000700000000 ] - [ 0.0077735700000000, -0.0096793700000000, -0.0006721300000000 ] - [ 0.0077651800000000, -0.0096940200000000, -0.0006756700000000 ] - [ 0.0004751300000000, -0.0033369500000000, -0.0001315600000000 ] - [ 0.0011746100000000, -0.0039251000000000, -0.0000814000000000 ] - [ 0.0012578100000000, -0.0040220000000000, -0.0000446600000000 ] - [ 0.0012321500000000, -0.0040051300000000, -0.0000298000000000 ] - [ -0.0013524400000000, -0.0042997200000000, 0.0004080600000000 ] - [ -0.0012135900000000, -0.0040642700000000, 0.0000356700000000 ] - [ -0.0012535400000000, -0.0040530000000000, 0.0000303400000000 ] - [ -0.0013637900000000, -0.0038903700000000, -0.0006673900000000 ] - [ -0.0014813200000000, 0.0043463500000000, -0.0000636500000000 ] - [ -0.0011574400000000, 0.0041289300000000, -0.0000298200000000 ] - [ -0.0012529900000000, 0.0040316100000000, 0.0000391100000000 ] - [ -0.0012507700000000, 0.0040335100000000, 0.0000224800000000 ] - [ -0.0213267100000000, -0.0069608200000000, 0.0079030600000000 ] - [ -0.0217926900000000, -0.0071249800000000, 0.0077276000000000 ] - [ -0.0217726800000000, -0.0069950300000000, 0.0077416200000000 ] - [ -0.0217196400000000, -0.0070540100000000, 0.0077300400000000 ] - [ -0.0217598500000000, 0.0069766000000000, 0.0078220400000000 ] - [ -0.0214889700000000, 0.0073037900000000, 0.0077504700000000 ] - [ -0.0217882100000000, 0.0069654700000000, 0.0077474800000000 ] - [ -0.0217913500000000, 0.0069630300000000, 0.0077506200000000 ] - [ -0.0014861600000000, -0.0037138200000000, 0.0005881900000000 ] - [ -0.0007569100000000, -0.0033405500000000, 0.0007075700000000 ] - [ -0.0014515900000000, -0.0032804200000000, 0.0002483600000000 ] - [ -0.0013589300000000, -0.0032817600000000, 0.0002744000000000 ] - [ 0.0218174500000000, -0.0066367500000000, -0.0079331900000000 ] - [ 0.0217610600000000, -0.0069028500000000, -0.0078252900000000 ] - [ 0.0218015600000000, -0.0069431600000000, -0.0077488900000000 ] - [ 0.0218210200000000, -0.0069439300000000, -0.0077545400000000 ]- atom: 1 displacement: [ -0.0039971245787133, 0.0000000000000000, 0.0091664057897437 ] forces: - [ 0.0102712800000000, -0.0000368900000000, -0.0083351800000000 ] - [ 0.0019062500000000, 0.0008487400000000, 0.0051479200000000 ] - [ 0.0020871400000000, 0.0008446900000000, 0.0056637500000000 ] - [ 0.0021908400000000, 0.0008601900000000, 0.0056608400000000 ] - [ 0.0014114000000000, 0.0000878700000000, -0.0029601800000000 ] - [ 0.0008492700000000, -0.0004114100000000, -0.0023484900000000 ] - [ 0.0012834000000000, -0.0000343900000000, -0.0019856900000000 ] - [ 0.0013251400000000, 0.0000119100000000, -0.0019440900000000 ] - [ 0.0010376900000000, 0.0001846700000000, -0.0020410200000000 ] - [ 0.0019404600000000, 0.0003624000000000, -0.0014683700000000 ] - [ 0.0014099600000000, -0.0001465800000000, -0.0018559000000000 ] - [ 0.0012617600000000, -0.0000835600000000, -0.0020102700000000 ] - [ 0.0021276900000000, -0.0010797900000000, 0.0055044200000000 ] - [ 0.0021678100000000, -0.0009572700000000, 0.0054264000000000 ] - [ 0.0021135200000000, -0.0007101000000000, 0.0054980900000000 ] - [ 0.0021891600000000, -0.0008200600000000, 0.0054353100000000 ] - [ -0.0021977500000000, 0.0008058400000000, -0.0053802600000000 ] - [ -0.0021271800000000, 0.0007968500000000, -0.0053712600000000 ] - [ -0.0021598000000000, 0.0009582900000000, -0.0053456900000000 ] - [ -0.0021762100000000, 0.0009303500000000, -0.0053581700000000 ] - [ -0.0019577600000000, -0.0009744600000000, -0.0060116800000000 ] - [ -0.0028262700000000, -0.0002596600000000, -0.0055563900000000 ] - [ -0.0021733100000000, -0.0008560700000000, -0.0051979900000000 ] - [ -0.0021656400000000, -0.0009332300000000, -0.0050722900000000 ] - [ -0.0013785200000000, 0.0001680200000000, 0.0022630800000000 ] - [ -0.0012733600000000, 0.0001069300000000, 0.0021653200000000 ] - [ -0.0013702500000000, -0.0002154100000000, 0.0022886300000000 ] - [ -0.0012252500000000, -0.0000734700000000, 0.0021685700000000 ] - [ -0.0012509600000000, 0.0000804100000000, 0.0017206600000000 ] - [ -0.0013298000000000, 0.0000718000000000, 0.0019691300000000 ] - [ -0.0013101700000000, 0.0000425800000000, 0.0022907200000000 ] - [ -0.0012871800000000, 0.0000411800000000, 0.0023045700000000 ] - [ -0.0095109900000000, 0.0021343000000000, -0.0032050900000000 ] - [ -0.0092381000000000, 0.0018766000000000, -0.0030343700000000 ] - [ -0.0091132600000000, 0.0016720600000000, -0.0029077100000000 ] - [ -0.0090922600000000, 0.0016535800000000, -0.0029022300000000 ] - [ -0.0242439900000000, -0.0022337600000000, -0.0003053000000000 ] - [ -0.0222807100000000, -0.0039955800000000, 0.0008445300000000 ] - [ -0.0237045200000000, -0.0020439300000000, 0.0000231700000000 ] - [ -0.0237119500000000, -0.0019717000000000, -0.0002327500000000 ] - [ 0.0093083800000000, -0.0016751200000000, 0.0030838300000000 ] - [ 0.0090667500000000, -0.0016617600000000, 0.0028890100000000 ] - [ 0.0092041500000000, -0.0017667600000000, 0.0030847800000000 ] - [ 0.0092988200000000, -0.0017694300000000, 0.0031453500000000 ] - [ 0.0225147300000000, 0.0028456300000000, 0.0016263900000000 ] - [ 0.0244182100000000, 0.0019244500000000, 0.0005556600000000 ] - [ 0.0237564900000000, 0.0018879200000000, 0.0018636400000000 ] - [ 0.0237816000000000, 0.0020856400000000, 0.0002545500000000 ] - [ 0.0080689900000000, 0.0007955000000000, 0.0036280400000000 ] - [ 0.0092010900000000, 0.0024859800000000, 0.0025731100000000 ] - [ 0.0094026100000000, 0.0019553800000000, 0.0033055500000000 ] - [ 0.0093715600000000, 0.0018128800000000, 0.0032233800000000 ] - [ -0.0086645700000000, -0.0013153200000000, -0.0012682700000000 ] - [ -0.0092406000000000, -0.0012264100000000, -0.0030913500000000 ] - [ -0.0094119700000000, -0.0018542700000000, -0.0029270000000000 ] - [ -0.0087498400000000, -0.0015888600000000, -0.0026970500000000 ] - [ -0.0235094300000000, 0.0020328200000000, -0.0007521800000000 ] - [ -0.0236783000000000, 0.0020340400000000, -0.0007035200000000 ] - [ -0.0236552700000000, 0.0019856800000000, -0.0002532800000000 ] - [ -0.0236860800000000, 0.0020240000000000, -0.0002542000000000 ] - [ 0.0242450300000000, -0.0017064500000000, -0.0006394300000000 ] - [ 0.0235984200000000, -0.0020361700000000, 0.0002277200000000 ] - [ 0.0235650100000000, -0.0020398100000000, 0.0006323500000000 ] - [ 0.0236094600000000, -0.0020160100000000, 0.0006078200000000 ] - [ 0.0007291500000000, 0.0057529200000000, 0.0014971200000000 ] - [ 0.0015582400000000, 0.0030088500000000, 0.0000604400000000 ] - [ 0.0015383100000000, 0.0033849200000000, -0.0004939800000000 ] - [ 0.0012128400000000, 0.0033497500000000, -0.0005770300000000 ] - [ 0.0014392200000000, -0.0032674200000000, -0.0000875500000000 ] - [ 0.0013854600000000, -0.0032303900000000, -0.0001899600000000 ] - [ 0.0013926500000000, -0.0032898000000000, -0.0003969000000000 ] - [ 0.0013765300000000, -0.0032980300000000, -0.0003588100000000 ] - [ 0.0210643700000000, 0.0058920700000000, -0.0071024500000000 ] - [ 0.0220696700000000, 0.0069775900000000, -0.0076197500000000 ] - [ 0.0218250300000000, 0.0068484300000000, -0.0079008500000000 ] - [ 0.0216407700000000, 0.0069294100000000, -0.0079546900000000 ] - [ -0.0074107500000000, -0.0093899400000000, 0.0007470800000000 ] - [ -0.0081991300000000, -0.0092572600000000, 0.0010284200000000 ] - [ -0.0077473900000000, -0.0098358100000000, 0.0004081700000000 ] - [ -0.0077365900000000, -0.0098021900000000, 0.0004877000000000 ] - [ 0.0061501500000000, 0.0079892900000000, 0.0027904600000000 ] - [ 0.0075505000000000, 0.0098752400000000, -0.0004201600000000 ] - [ 0.0080871200000000, 0.0093575600000000, -0.0012442100000000 ] - [ 0.0076389200000000, 0.0096282000000000, -0.0007261900000000 ] - [ -0.0079278200000000, 0.0096113600000000, 0.0007867000000000 ] - [ -0.0077564600000000, 0.0095339300000000, 0.0007455200000000 ] - [ -0.0077503600000000, 0.0097212300000000, 0.0005694300000000 ] - [ -0.0077424700000000, 0.0097604200000000, 0.0005411000000000 ] - [ -0.0013988700000000, 0.0033393000000000, 0.0004166300000000 ] - [ -0.0013462100000000, 0.0033581300000000, 0.0003882900000000 ] - [ -0.0014059300000000, 0.0031854700000000, 0.0001388600000000 ] - [ -0.0014666100000000, 0.0031318200000000, 0.0000894900000000 ] - [ 0.0011060700000000, 0.0050329200000000, -0.0001537700000000 ] - [ 0.0011746600000000, 0.0038870800000000, 0.0002374200000000 ] - [ 0.0012089300000000, 0.0039864100000000, -0.0005269900000000 ] - [ 0.0011182700000000, 0.0039032400000000, -0.0002556800000000 ] - [ 0.0071616500000000, -0.0092838600000000, 0.0007582900000000 ] - [ 0.0078180600000000, -0.0097202200000000, -0.0005247300000000 ] - [ 0.0078365800000000, -0.0095834200000000, -0.0007619800000000 ] - [ 0.0077625200000000, -0.0095811900000000, -0.0007508800000000 ] - [ 0.0009623900000000, -0.0039525800000000, 0.0003709900000000 ] - [ 0.0013098900000000, -0.0040530800000000, 0.0001431800000000 ] - [ 0.0012555600000000, -0.0040160900000000, -0.0001905500000000 ] - [ 0.0011924300000000, -0.0039942000000000, -0.0001854500000000 ] - [ -0.0013795500000000, -0.0042011700000000, -0.0004132900000000 ] - [ -0.0011875300000000, -0.0041102400000000, -0.0000743400000000 ] - [ -0.0011472900000000, -0.0039117700000000, -0.0000010300000000 ] - [ -0.0013851400000000, -0.0037311300000000, -0.0005329200000000 ] - [ -0.0010699100000000, 0.0038386400000000, 0.0003168900000000 ] - [ -0.0012928600000000, 0.0039805500000000, 0.0003012800000000 ] - [ -0.0012696700000000, 0.0040589800000000, -0.0000863500000000 ] - [ -0.0012722300000000, 0.0040573900000000, -0.0000956500000000 ] - [ -0.0216412300000000, -0.0072013500000000, 0.0085713600000000 ] - [ -0.0215079700000000, -0.0071937800000000, 0.0076570600000000 ] - [ -0.0216830000000000, -0.0070002100000000, 0.0077627100000000 ] - [ -0.0220777400000000, -0.0070530500000000, 0.0075868200000000 ] - [ -0.0217870600000000, 0.0069145300000000, 0.0079011400000000 ] - [ -0.0218306200000000, 0.0068245800000000, 0.0079461500000000 ] - [ -0.0218089600000000, 0.0070007100000000, 0.0076881800000000 ] - [ -0.0218045600000000, 0.0069923400000000, 0.0076997300000000 ] - [ -0.0043762700000000, -0.0032240500000000, 0.0008129600000000 ] - [ -0.0025316000000000, -0.0037334800000000, 0.0006023300000000 ] - [ -0.0014827300000000, -0.0031542300000000, -0.0000615400000000 ] - [ -0.0015145200000000, -0.0031230600000000, -0.0000725800000000 ] - [ 0.0217689500000000, -0.0069492600000000, -0.0076455600000000 ] - [ 0.0218087400000000, -0.0069948000000000, -0.0076569300000000 ] - [ 0.0217753800000000, -0.0069411300000000, -0.0078301400000000 ] - [ 0.0217372600000000, -0.0069505200000000, -0.0078186300000000 ]- atom: 1 displacement: [ 0.0039971245787133, 0.0000000000000000, -0.0091664057897437 ] forces: - [ -0.0063506300000000, 0.0015715100000000, 0.0157897700000000 ] - [ 0.0024221200000000, 0.0008908500000000, 0.0056775600000000 ] - [ 0.0022405900000000, 0.0008949800000000, 0.0051642700000000 ] - [ 0.0021362100000000, 0.0008792400000000, 0.0051677100000000 ] - [ 0.0011834300000000, -0.0001390300000000, -0.0012900200000000 ] - [ 0.0017511800000000, 0.0003545800000000, -0.0019012500000000 ] - [ 0.0013182700000000, -0.0000216100000000, -0.0022602100000000 ] - [ 0.0012763600000000, -0.0000683500000000, -0.0023016500000000 ] - [ 0.0015651100000000, -0.0001261300000000, -0.0022050500000000 ] - [ 0.0006591500000000, -0.0003041600000000, -0.0027737900000000 ] - [ 0.0011921500000000, 0.0002035900000000, -0.0023892500000000 ] - [ 0.0013402200000000, 0.0001408900000000, -0.0022353900000000 ] - [ 0.0021994000000000, -0.0006584600000000, 0.0053236700000000 ] - [ 0.0021596400000000, -0.0007804000000000, 0.0054013000000000 ] - [ 0.0022135300000000, -0.0010280700000000, 0.0053303600000000 ] - [ 0.0021382600000000, -0.0009165500000000, 0.0053925100000000 ] - [ -0.0021242200000000, 0.0009334700000000, -0.0053962500000000 ] - [ -0.0021941000000000, 0.0009428900000000, -0.0054049500000000 ] - [ -0.0021619400000000, 0.0007818900000000, -0.0054310000000000 ] - [ -0.0021456700000000, 0.0008097800000000, -0.0054186700000000 ] - [ -0.0023651700000000, -0.0007642200000000, -0.0047682200000000 ] - [ -0.0014984500000000, -0.0014749500000000, -0.0052239000000000 ] - [ -0.0021477200000000, -0.0008801400000000, -0.0055781100000000 ] - [ -0.0021566500000000, -0.0008033800000000, -0.0057043700000000 ] - [ -0.0012178800000000, -0.0002218100000000, 0.0020347300000000 ] - [ -0.0013227000000000, -0.0001615400000000, 0.0021316900000000 ] - [ -0.0012262900000000, 0.0001604200000000, 0.0020094800000000 ] - [ -0.0013710200000000, 0.0000173800000000, 0.0021292500000000 ] - [ -0.0013452800000000, -0.0000219600000000, 0.0025744000000000 ] - [ -0.0012667900000000, -0.0000138600000000, 0.0023266600000000 ] - [ -0.0012860000000000, 0.0000158400000000, 0.0020067200000000 ] - [ -0.0013090600000000, 0.0000172400000000, 0.0019929100000000 ] - [ -0.0088306600000000, 0.0013162200000000, -0.0027996300000000 ] - [ -0.0091015700000000, 0.0015745900000000, -0.0029662100000000 ] - [ -0.0092280600000000, 0.0017789000000000, -0.0030875800000000 ] - [ -0.0092484400000000, 0.0017941400000000, -0.0030901400000000 ] - [ -0.0230059900000000, -0.0017788900000000, -0.0005239000000000 ] - [ -0.0249803400000000, -0.0000040700000000, -0.0016857000000000 ] - [ -0.0235503700000000, -0.0019690500000000, -0.0008522600000000 ] - [ -0.0235436400000000, -0.0020425800000000, -0.0005982200000000 ] - [ 0.0090333900000000, -0.0017663800000000, 0.0029690100000000 ] - [ 0.0092767800000000, -0.0017833500000000, 0.0031624900000000 ] - [ 0.0091436000000000, -0.0016811200000000, 0.0029609800000000 ] - [ 0.0090539200000000, -0.0016821600000000, 0.0028929300000000 ] - [ 0.0247390100000000, 0.0011636100000000, -0.0007318900000000 ] - [ 0.0228450700000000, 0.0020893300000000, 0.0003302500000000 ] - [ 0.0235065700000000, 0.0021307700000000, -0.0009838000000000 ] - [ 0.0234794400000000, 0.0019306200000000, 0.0006302200000000 ] - [ 0.0102903100000000, 0.0026602800000000, 0.0024286900000000 ] - [ 0.0091469200000000, 0.0009559100000000, 0.0034937200000000 ] - [ 0.0089397600000000, 0.0014899900000000, 0.0027512700000000 ] - [ 0.0089741100000000, 0.0016356100000000, 0.0028293000000000 ] - [ -0.0096700700000000, -0.0021160300000000, -0.0047159500000000 ] - [ -0.0090991300000000, -0.0022161100000000, -0.0029108600000000 ] - [ -0.0089253500000000, -0.0015897800000000, -0.0030772600000000 ] - [ -0.0095890800000000, -0.0018539000000000, -0.0033050500000000 ] - [ -0.0237479700000000, 0.0019842700000000, -0.0000822200000000 ] - [ -0.0235764900000000, 0.0019803700000000, -0.0001322700000000 ] - [ -0.0236015300000000, 0.0020304300000000, -0.0005803600000000 ] - [ -0.0235698100000000, 0.0019918400000000, -0.0005805500000000 ] - [ 0.0230206100000000, -0.0022990200000000, 0.0015152300000000 ] - [ 0.0236648000000000, -0.0019836700000000, 0.0006550100000000 ] - [ 0.0236967900000000, -0.0019726400000000, 0.0002540700000000 ] - [ 0.0236529000000000, -0.0020031100000000, 0.0002804000000000 ] - [ 0.0020904300000000, 0.0007887700000000, -0.0019407600000000 ] - [ 0.0012644700000000, 0.0034845600000000, -0.0005348500000000 ] - [ 0.0012828900000000, 0.0031102500000000, 0.0000158000000000 ] - [ 0.0016087000000000, 0.0031453300000000, 0.0000978400000000 ] - [ 0.0013838000000000, -0.0032258700000000, -0.0003891300000000 ] - [ 0.0014353800000000, -0.0032626600000000, -0.0002875200000000 ] - [ 0.0014289500000000, -0.0032020300000000, -0.0000794800000000 ] - [ 0.0014454600000000, -0.0031932100000000, -0.0001171500000000 ] - [ 0.0225198100000000, 0.0080682700000000, -0.0084240700000000 ] - [ 0.0214965800000000, 0.0069557300000000, -0.0078831600000000 ] - [ 0.0217456900000000, 0.0070811500000000, -0.0076018100000000 ] - [ 0.0219295900000000, 0.0070000800000000, -0.0075477800000000 ] - [ -0.0081418200000000, -0.0099559500000000, 0.0005656300000000 ] - [ -0.0073499100000000, -0.0100881600000000, 0.0002825200000000 ] - [ -0.0078022700000000, -0.0095101600000000, 0.0009033200000000 ] - [ -0.0078134000000000, -0.0095443500000000, 0.0008234500000000 ] - [ 0.0093276700000000, 0.0113149600000000, -0.0038982600000000 ] - [ 0.0080032500000000, 0.0094750000000000, -0.0008399900000000 ] - [ 0.0074678800000000, 0.0099910100000000, -0.0000169500000000 ] - [ 0.0079167000000000, 0.0097194000000000, -0.0005364800000000 ] - [ -0.0076226700000000, 0.0097355900000000, 0.0005267500000000 ] - [ -0.0077930000000000, 0.0098141500000000, 0.0005672200000000 ] - [ -0.0077999400000000, 0.0096278700000000, 0.0007421000000000 ] - [ -0.0078069600000000, 0.0095897900000000, 0.0007695300000000 ] - [ -0.0014162300000000, 0.0031565200000000, 0.0001133800000000 ] - [ -0.0014688200000000, 0.0031378700000000, 0.0001416500000000 ] - [ -0.0014102700000000, 0.0033081700000000, 0.0003872700000000 ] - [ -0.0013490700000000, 0.0033630800000000, 0.0004387200000000 ] - [ 0.0013966800000000, 0.0030235500000000, 0.0000489900000000 ] - [ 0.0013153200000000, 0.0041714000000000, -0.0003038900000000 ] - [ 0.0012798300000000, 0.0040759900000000, 0.0004701500000000 ] - [ 0.0013727400000000, 0.0041556100000000, 0.0001918400000000 ] - [ 0.0083976800000000, -0.0101057100000000, -0.0020324300000000 ] - [ 0.0077372300000000, -0.0096252900000000, -0.0007363600000000 ] - [ 0.0077190400000000, -0.0097625000000000, -0.0004999200000000 ] - [ 0.0077933900000000, -0.0097642200000000, -0.0005111300000000 ] - [ 0.0015290300000000, -0.0041072600000000, -0.0004289600000000 ] - [ 0.0011811900000000, -0.0040032000000000, -0.0002047400000000 ] - [ 0.0012353200000000, -0.0040410700000000, 0.0001270300000000 ] - [ 0.0012976100000000, -0.0040618900000000, 0.0001219100000000 ] - [ -0.0011042200000000, -0.0038553800000000, 0.0005243000000000 ] - [ -0.0012968800000000, -0.0039469000000000, 0.0001871000000000 ] - [ -0.0013380600000000, -0.0041440400000000, 0.0001129100000000 ] - [ -0.0010994200000000, -0.0043231900000000, 0.0006473400000000 ] - [ -0.0014144800000000, 0.0042191800000000, -0.0002019600000000 ] - [ -0.0011914200000000, 0.0040778100000000, -0.0001856900000000 ] - [ -0.0012156400000000, 0.0040006400000000, 0.0001993100000000 ] - [ -0.0012135900000000, 0.0040030900000000, 0.0002088100000000 ] - [ -0.0219109900000000, -0.0067252300000000, 0.0069911800000000 ] - [ -0.0220557300000000, -0.0067353700000000, 0.0078951600000000 ] - [ -0.0218828100000000, -0.0069269800000000, 0.0077889700000000 ] - [ -0.0214862700000000, -0.0068741200000000, 0.0079662600000000 ] - [ -0.0217782200000000, 0.0070152400000000, 0.0076522700000000 ] - [ -0.0217343600000000, 0.0071042200000000, 0.0076072400000000 ] - [ -0.0217556900000000, 0.0069284000000000, 0.0078643400000000 ] - [ -0.0217600900000000, 0.0069360800000000, 0.0078531600000000 ] - [ 0.0016330800000000, -0.0032563900000000, -0.0002941500000000 ] - [ -0.0002783900000000, -0.0027548000000000, -0.0000862000000000 ] - [ -0.0013335000000000, -0.0033373900000000, 0.0005876100000000 ] - [ -0.0013019500000000, -0.0033687900000000, 0.0005988800000000 ] - [ 0.0218003300000000, -0.0069784200000000, -0.0078557900000000 ] - [ 0.0217618500000000, -0.0069330300000000, -0.0078444500000000 ] - [ 0.0217942900000000, -0.0069843500000000, -0.0076734000000000 ] - [ 0.0218327500000000, -0.0069758200000000, -0.0076840500000000 ]- atom: 5 displacement: [ 0.0099999842208327, 0.0000000000000000, 0.0000177646586516 ] forces: - [ 0.0032498800000000, -0.0008632600000000, 0.0059971900000000 ] - [ 0.0028004800000000, 0.0013605300000000, 0.0051871300000000 ] - [ 0.0021928000000000, 0.0008651400000000, 0.0053975600000000 ] - [ 0.0021500000000000, 0.0008626000000000, 0.0054245800000000 ] - [ -0.0143577200000000, 0.0003592000000000, -0.0016201900000000 ] - [ 0.0017185100000000, -0.0000345000000000, -0.0021562400000000 ] - [ 0.0013180100000000, -0.0000310500000000, -0.0021473400000000 ] - [ 0.0013034200000000, -0.0000365700000000, -0.0021144100000000 ] - [ 0.0013025300000000, 0.0000793100000000, -0.0023462800000000 ] - [ 0.0014049900000000, -0.0000574800000000, -0.0020140700000000 ] - [ 0.0013032000000000, -0.0000915300000000, -0.0023467200000000 ] - [ 0.0014044300000000, 0.0000514200000000, -0.0020437600000000 ] - [ 0.0024295400000000, -0.0008771500000000, 0.0052316800000000 ] - [ 0.0020313800000000, -0.0012007600000000, 0.0060483400000000 ] - [ 0.0020331100000000, -0.0008489700000000, 0.0054662000000000 ] - [ 0.0022524500000000, -0.0008870400000000, 0.0053989200000000 ] - [ -0.0021788500000000, 0.0007933300000000, -0.0054837900000000 ] - [ -0.0021150700000000, 0.0009964900000000, -0.0052980700000000 ] - [ -0.0021847300000000, 0.0009536000000000, -0.0054950100000000 ] - [ -0.0021287300000000, 0.0008274600000000, -0.0053560000000000 ] - [ -0.0022548300000000, -0.0008149300000000, -0.0053873800000000 ] - [ -0.0020855000000000, -0.0008785000000000, -0.0053988500000000 ] - [ -0.0021493700000000, -0.0008667600000000, -0.0054048900000000 ] - [ -0.0021552400000000, -0.0008645900000000, -0.0053825200000000 ] - [ -0.0012463100000000, 0.0000546000000000, 0.0020601700000000 ] - [ -0.0012992300000000, -0.0000266400000000, 0.0021639700000000 ] - [ -0.0012913900000000, -0.0000023500000000, 0.0021092000000000 ] - [ -0.0012821500000000, -0.0000143800000000, 0.0021356700000000 ] - [ -0.0013478100000000, 0.0001578900000000, 0.0022278800000000 ] - [ -0.0012443600000000, -0.0000411600000000, 0.0020924700000000 ] - [ -0.0012798600000000, 0.0000318500000000, 0.0021350400000000 ] - [ -0.0012970200000000, 0.0000378600000000, 0.0021468000000000 ] - [ -0.0106979500000000, 0.0019219000000000, -0.0028588400000000 ] - [ -0.0086564100000000, 0.0016795900000000, -0.0028553000000000 ] - [ -0.0091649200000000, 0.0017288900000000, -0.0030047900000000 ] - [ -0.0091621100000000, 0.0017492500000000, -0.0029651700000000 ] - [ -0.0235891400000000, -0.0019768500000000, -0.0004456400000000 ] - [ -0.0236905900000000, -0.0021258700000000, -0.0004389700000000 ] - [ -0.0236787800000000, -0.0019945300000000, -0.0004241000000000 ] - [ -0.0235621400000000, -0.0020274700000000, -0.0003897300000000 ] - [ 0.0094697200000000, 0.0012831100000000, 0.0014768500000000 ] - [ 0.0099681700000000, -0.0029093200000000, 0.0042070400000000 ] - [ 0.0091552800000000, -0.0017615200000000, 0.0029949200000000 ] - [ 0.0091966500000000, -0.0016799600000000, 0.0030271400000000 ] - [ 0.0238463800000000, 0.0016359700000000, 0.0002002800000000 ] - [ 0.0222977900000000, 0.0027450300000000, 0.0008899000000000 ] - [ 0.0237001600000000, 0.0021096000000000, 0.0004338600000000 ] - [ 0.0236462800000000, 0.0019934000000000, 0.0004144900000000 ] - [ 0.0090728300000000, 0.0019149000000000, 0.0026058100000000 ] - [ 0.0092455600000000, 0.0016487000000000, 0.0031126900000000 ] - [ 0.0091269700000000, 0.0016669400000000, 0.0029711200000000 ] - [ 0.0093106600000000, 0.0018104100000000, 0.0030554800000000 ] - [ -0.0090698700000000, -0.0017386900000000, -0.0032288900000000 ] - [ -0.0087962100000000, -0.0014248200000000, -0.0028513500000000 ] - [ -0.0091893400000000, -0.0017550600000000, -0.0029947400000000 ] - [ -0.0091596800000000, -0.0017569300000000, -0.0029656100000000 ] - [ -0.0241008400000000, 0.0014817300000000, -0.0002024700000000 ] - [ -0.0227008100000000, 0.0020921500000000, -0.0004391700000000 ] - [ -0.0235797200000000, 0.0020187300000000, -0.0004505500000000 ] - [ -0.0236413800000000, 0.0020315700000000, -0.0004122900000000 ] - [ 0.0243111800000000, -0.0012210000000000, 0.0012771200000000 ] - [ 0.0240859900000000, -0.0019774500000000, -0.0006920700000000 ] - [ 0.0236907900000000, -0.0020359800000000, 0.0004404900000000 ] - [ 0.0235703100000000, -0.0020138200000000, 0.0004359700000000 ] - [ 0.0014470500000000, 0.0032968400000000, -0.0000688800000000 ] - [ 0.0013106800000000, 0.0031532500000000, -0.0003251000000000 ] - [ 0.0014304400000000, 0.0032482800000000, -0.0002452400000000 ] - [ 0.0014186100000000, 0.0032515700000000, -0.0002602700000000 ] - [ 0.0018194400000000, -0.0033296800000000, -0.0002769400000000 ] - [ 0.0011630500000000, -0.0032614500000000, -0.0003142700000000 ] - [ 0.0013945100000000, -0.0032429300000000, -0.0002058800000000 ] - [ 0.0014526400000000, -0.0032230200000000, -0.0003100500000000 ] - [ 0.0220170500000000, 0.0069321000000000, -0.0077742100000000 ] - [ 0.0217279100000000, 0.0069557400000000, -0.0077388800000000 ] - [ 0.0217635900000000, 0.0069861100000000, -0.0077647900000000 ] - [ 0.0218316200000000, 0.0069082200000000, -0.0077780000000000 ] - [ -0.0077684200000000, -0.0096833600000000, 0.0006681400000000 ] - [ -0.0077201700000000, -0.0096820000000000, 0.0006222200000000 ] - [ -0.0077311600000000, -0.0097123400000000, 0.0006350500000000 ] - [ -0.0077885100000000, -0.0096800100000000, 0.0006316100000000 ] - [ 0.0075312000000000, 0.0101838200000000, -0.0003424600000000 ] - [ 0.0099151600000000, 0.0098527600000000, 0.0001229300000000 ] - [ 0.0078067800000000, 0.0096663400000000, -0.0006411700000000 ] - [ 0.0077610500000000, 0.0096935700000000, -0.0006536000000000 ] - [ -0.0072875100000000, 0.0096262800000000, 0.0005852900000000 ] - [ -0.0084464300000000, 0.0097728200000000, 0.0006397400000000 ] - [ -0.0077895200000000, 0.0096662600000000, 0.0006606300000000 ] - [ -0.0077433000000000, 0.0096645600000000, 0.0006365600000000 ] - [ -0.0008323500000000, 0.0031956400000000, -0.0001099900000000 ] - [ -0.0016003900000000, 0.0031343600000000, -0.0000857200000000 ] - [ -0.0013795300000000, 0.0032756900000000, 0.0002944400000000 ] - [ -0.0014022100000000, 0.0032003000000000, 0.0002053200000000 ] - [ 0.0012841600000000, 0.0039376100000000, -0.0000130300000000 ] - [ 0.0012109900000000, 0.0040245400000000, -0.0000493200000000 ] - [ 0.0012312200000000, 0.0040520900000000, 0.0000988900000000 ] - [ 0.0013512500000000, 0.0039918200000000, -0.0003379500000000 ] - [ 0.0084698800000000, -0.0100524200000000, 0.0001988200000000 ] - [ 0.0074518700000000, -0.0097841600000000, -0.0003041700000000 ] - [ 0.0077387500000000, -0.0096613000000000, -0.0006501500000000 ] - [ 0.0078616900000000, -0.0096567500000000, -0.0006536500000000 ] - [ 0.0048946900000000, -0.0038220000000000, -0.0003854900000000 ] - [ 0.0049941400000000, -0.0046065900000000, 0.0006893000000000 ] - [ 0.0012469100000000, -0.0040178400000000, -0.0000409700000000 ] - [ 0.0012604000000000, -0.0040357900000000, -0.0000659300000000 ] - [ -0.0010855300000000, -0.0039877600000000, 0.0000841800000000 ] - [ -0.0014431300000000, -0.0042020200000000, -0.0000630300000000 ] - [ -0.0012304500000000, -0.0040339000000000, 0.0000616300000000 ] - [ -0.0012242700000000, -0.0039994100000000, 0.0000490600000000 ] - [ -0.0008478300000000, 0.0038144500000000, 0.0001079000000000 ] - [ -0.0014613100000000, 0.0041559400000000, 0.0000010300000000 ] - [ -0.0012322600000000, 0.0040272800000000, 0.0000607400000000 ] - [ -0.0012326900000000, 0.0040197200000000, 0.0000233600000000 ] - [ -0.0215620700000000, -0.0079694700000000, 0.0072688300000000 ] - [ -0.0217824200000000, -0.0068738700000000, 0.0078015300000000 ] - [ -0.0217947900000000, -0.0069685900000000, 0.0077716900000000 ] - [ -0.0217627100000000, -0.0069672000000000, 0.0077845800000000 ] - [ -0.0206590900000000, 0.0062470600000000, 0.0053726200000000 ] - [ -0.0220129600000000, 0.0068794200000000, 0.0076236500000000 ] - [ -0.0217749300000000, 0.0069466300000000, 0.0078014700000000 ] - [ -0.0217903300000000, 0.0069931200000000, 0.0077330900000000 ] - [ -0.0010536000000000, -0.0028496600000000, 0.0002814300000000 ] - [ -0.0016302700000000, -0.0031607500000000, 0.0001476800000000 ] - [ -0.0013937500000000, -0.0032362700000000, 0.0002776600000000 ] - [ -0.0014158000000000, -0.0032466100000000, 0.0002262000000000 ] - [ 0.0213336700000000, -0.0073158400000000, -0.0074228000000000 ] - [ 0.0219156100000000, -0.0066520900000000, -0.0079019800000000 ] - [ 0.0218149300000000, -0.0069723900000000, -0.0077720600000000 ] - [ 0.0217773800000000, -0.0069729800000000, -0.0077620700000000 ]- atom: 5 displacement: [ -0.0099999842208327, 0.0000000000000000, -0.0000177646586516 ] forces: - [ 0.0010716200000000, 0.0026153200000000, 0.0047951300000000 ] - [ 0.0015289000000000, 0.0003790300000000, 0.0056105100000000 ] - [ 0.0021328400000000, 0.0008691900000000, 0.0054022600000000 ] - [ 0.0021754500000000, 0.0008719800000000, 0.0053747100000000 ] - [ 0.0167250300000000, -0.0003345000000000, -0.0023549000000000 ] - [ 0.0008850500000000, -0.0000180200000000, -0.0021174600000000 ] - [ 0.0012847600000000, -0.0000206100000000, -0.0021261400000000 ] - [ 0.0012993000000000, -0.0000149700000000, -0.0021589200000000 ] - [ 0.0012994300000000, -0.0000267400000000, -0.0019279300000000 ] - [ 0.0011984000000000, 0.0001093700000000, -0.0022600700000000 ] - [ 0.0013001000000000, 0.0001439000000000, -0.0019269000000000 ] - [ 0.0011975900000000, 0.0000010000000000, -0.0022303100000000 ] - [ 0.0018958300000000, -0.0008570900000000, 0.0055678800000000 ] - [ 0.0022917600000000, -0.0005337700000000, 0.0047524100000000 ] - [ 0.0022921800000000, -0.0008847000000000, 0.0053333000000000 ] - [ 0.0020732600000000, -0.0008466200000000, 0.0053997800000000 ] - [ -0.0021443000000000, 0.0009400200000000, -0.0053216800000000 ] - [ -0.0022071400000000, 0.0007376000000000, -0.0055067600000000 ] - [ -0.0021378300000000, 0.0007810200000000, -0.0053092600000000 ] - [ -0.0021938300000000, 0.0009067000000000, -0.0054482800000000 ] - [ -0.0020683200000000, -0.0009202300000000, -0.0054173800000000 ] - [ -0.0022371400000000, -0.0008554100000000, -0.0054052700000000 ] - [ -0.0021731100000000, -0.0008672000000000, -0.0053994700000000 ] - [ -0.0021672700000000, -0.0008695000000000, -0.0054220100000000 ] - [ -0.0013531900000000, -0.0001071700000000, 0.0022085600000000 ] - [ -0.0013001100000000, -0.0000253700000000, 0.0021048700000000 ] - [ -0.0013084100000000, -0.0000494800000000, 0.0021598300000000 ] - [ -0.0013178400000000, -0.0000374700000000, 0.0021325900000000 ] - [ -0.0012519600000000, -0.0001065300000000, 0.0020402000000000 ] - [ -0.0013552100000000, 0.0000927000000000, 0.0021761300000000 ] - [ -0.0013200500000000, 0.0000200600000000, 0.0021334300000000 ] - [ -0.0013028200000000, 0.0000139900000000, 0.0021217700000000 ] - [ -0.0076431600000000, 0.0015431700000000, -0.0031555100000000 ] - [ -0.0096817100000000, 0.0017718800000000, -0.0031687200000000 ] - [ -0.0091792800000000, 0.0017316800000000, -0.0030020700000000 ] - [ -0.0091865700000000, 0.0017287700000000, -0.0030295000000000 ] - [ -0.0236692800000000, -0.0020657600000000, -0.0004171200000000 ] - [ -0.0235716400000000, -0.0019132000000000, -0.0004192500000000 ] - [ -0.0235790600000000, -0.0020409200000000, -0.0004429700000000 ] - [ -0.0236920300000000, -0.0019984000000000, -0.0004798800000000 ] - [ 0.0088714000000000, -0.0047548600000000, 0.0045674200000000 ] - [ 0.0083874700000000, -0.0005412700000000, 0.0018173300000000 ] - [ 0.0091894300000000, -0.0016930900000000, 0.0030070000000000 ] - [ 0.0091409800000000, -0.0017763200000000, 0.0029824000000000 ] - [ 0.0234169800000000, 0.0024018100000000, 0.0006571000000000 ] - [ 0.0249553000000000, 0.0012756600000000, -0.0000291900000000 ] - [ 0.0235789700000000, 0.0019331300000000, 0.0004213500000000 ] - [ 0.0236168800000000, 0.0020513700000000, 0.0004420500000000 ] - [ 0.0092831800000000, 0.0015444800000000, 0.0034008200000000 ] - [ 0.0091038200000000, 0.0018195600000000, 0.0028811900000000 ] - [ 0.0092234900000000, 0.0018041200000000, 0.0030255100000000 ] - [ 0.0090420300000000, 0.0016352400000000, 0.0029352300000000 ] - [ -0.0092607900000000, -0.0017236300000000, -0.0027779500000000 ] - [ -0.0095473500000000, -0.0020329300000000, -0.0031607700000000 ] - [ -0.0091664800000000, -0.0017183900000000, -0.0029939700000000 ] - [ -0.0091915200000000, -0.0017154400000000, -0.0030227700000000 ] - [ -0.0231559800000000, 0.0025317300000000, -0.0006595000000000 ] - [ -0.0245595300000000, 0.0019211500000000, -0.0004239200000000 ] - [ -0.0236687900000000, 0.0020188700000000, -0.0004212700000000 ] - [ -0.0236196700000000, 0.0019984900000000, -0.0004563400000000 ] - [ 0.0229470600000000, -0.0027916100000000, -0.0004293800000000 ] - [ 0.0231728200000000, -0.0020294300000000, 0.0015404000000000 ] - [ 0.0235711300000000, -0.0019974800000000, 0.0004207800000000 ] - [ 0.0236946700000000, -0.0020187900000000, 0.0004212600000000 ] - [ 0.0013716400000000, 0.0032032400000000, -0.0004421500000000 ] - [ 0.0015087400000000, 0.0033472000000000, -0.0001872700000000 ] - [ 0.0013892200000000, 0.0032521500000000, -0.0002661400000000 ] - [ 0.0013999900000000, 0.0032503500000000, -0.0002530300000000 ] - [ 0.0009995300000000, -0.0031701800000000, -0.0002349600000000 ] - [ 0.0016548000000000, -0.0032369600000000, -0.0001954500000000 ] - [ 0.0014240400000000, -0.0032580400000000, -0.0003069900000000 ] - [ 0.0013661300000000, -0.0032772600000000, -0.0002023200000000 ] - [ 0.0215525600000000, 0.0070003600000000, -0.0077552900000000 ] - [ 0.0218458100000000, 0.0069764100000000, -0.0077908600000000 ] - [ 0.0218080500000000, 0.0069477200000000, -0.0077646000000000 ] - [ 0.0217413700000000, 0.0070221800000000, -0.0077536200000000 ] - [ -0.0077803900000000, -0.0096619200000000, 0.0006186800000000 ] - [ -0.0078296300000000, -0.0096657900000000, 0.0006641800000000 ] - [ -0.0078179900000000, -0.0096351100000000, 0.0006515300000000 ] - [ -0.0077613900000000, -0.0096669000000000, 0.0006550200000000 ] - [ 0.0080227700000000, 0.0091578100000000, -0.0009522300000000 ] - [ 0.0056885100000000, 0.0095370600000000, -0.0013684800000000 ] - [ 0.0077449000000000, 0.0096825400000000, -0.0006498500000000 ] - [ 0.0077916100000000, 0.0096527900000000, -0.0006383600000000 ] - [ -0.0082623700000000, 0.0097235300000000, 0.0007003200000000 ] - [ -0.0071031300000000, 0.0095742000000000, 0.0006479300000000 ] - [ -0.0077608400000000, 0.0096797400000000, 0.0006272400000000 ] - [ -0.0078071600000000, 0.0096815300000000, 0.0006508600000000 ] - [ -0.0019887000000000, 0.0032965100000000, 0.0006205700000000 ] - [ -0.0012169700000000, 0.0033657100000000, 0.0005901200000000 ] - [ -0.0014367400000000, 0.0032239300000000, 0.0002103700000000 ] - [ -0.0014141100000000, 0.0032987100000000, 0.0002989200000000 ] - [ 0.0012033400000000, 0.0041158300000000, -0.0000774100000000 ] - [ 0.0012773900000000, 0.0040288400000000, -0.0000375100000000 ] - [ 0.0012554900000000, 0.0039987000000000, -0.0001884100000000 ] - [ 0.0011390600000000, 0.0040638900000000, 0.0002502200000000 ] - [ 0.0070605500000000, -0.0093036800000000, -0.0015243000000000 ] - [ 0.0080985700000000, -0.0095635300000000, -0.0009867000000000 ] - [ 0.0078129300000000, -0.0096870400000000, -0.0006414900000000 ] - [ 0.0076907900000000, -0.0096902800000000, -0.0006388000000000 ] - [ -0.0025573800000000, -0.0042884800000000, 0.0003053200000000 ] - [ -0.0023569300000000, -0.0035179700000000, -0.0007489200000000 ] - [ 0.0012419200000000, -0.0040360900000000, -0.0000476800000000 ] - [ 0.0012289000000000, -0.0040183900000000, -0.0000216800000000 ] - [ -0.0014018100000000, -0.0040654100000000, 0.0000000900000000 ] - [ -0.0010389600000000, -0.0038473800000000, 0.0001464400000000 ] - [ -0.0012540200000000, -0.0040181400000000, 0.0000203700000000 ] - [ -0.0012600100000000, -0.0040528000000000, 0.0000356900000000 ] - [ -0.0016364600000000, 0.0042389200000000, -0.0000242800000000 ] - [ -0.0010247200000000, 0.0038979600000000, 0.0000812600000000 ] - [ -0.0012518800000000, 0.0040242500000000, 0.0000210000000000 ] - [ -0.0012519500000000, 0.0040327600000000, 0.0000583100000000 ] - [ -0.0220052600000000, -0.0059637600000000, 0.0082531500000000 ] - [ -0.0217884500000000, -0.0070605100000000, 0.0077220900000000 ] - [ -0.0217752300000000, -0.0069639300000000, 0.0077531000000000 ] - [ -0.0218046500000000, -0.0069656300000000, 0.0077402600000000 ] - [ -0.0229094000000000, 0.0076704700000000, 0.0101281900000000 ] - [ -0.0215566800000000, 0.0070529000000000, 0.0079026800000000 ] - [ -0.0217939500000000, 0.0069865700000000, 0.0077233500000000 ] - [ -0.0217779400000000, 0.0069391200000000, 0.0077924300000000 ] - [ -0.0017706200000000, -0.0036524400000000, 0.0002219000000000 ] - [ -0.0011868200000000, -0.0033392100000000, 0.0003582500000000 ] - [ -0.0014224300000000, -0.0032654600000000, 0.0002300400000000 ] - [ -0.0014014200000000, -0.0032510500000000, 0.0002760300000000 ] - [ 0.0222403400000000, -0.0066105500000000, -0.0081120800000000 ] - [ 0.0216560100000000, -0.0072770900000000, -0.0076294500000000 ] - [ 0.0217588700000000, -0.0069598800000000, -0.0077581000000000 ] - [ 0.0217968300000000, -0.0069591100000000, -0.0077679500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004874300000000, 0.0016768000000000, 0.0047962100000000 ] - [ 0.0027409400000000, 0.0009171400000000, 0.0052360700000000 ] - [ 0.0021762600000000, 0.0008384800000000, 0.0054018800000000 ] - [ 0.0021263000000000, 0.0008323500000000, 0.0054311600000000 ] - [ 0.0017076600000000, -0.0154261000000000, -0.0052434900000000 ] - [ 0.0012928600000000, -0.0002638000000000, -0.0022030700000000 ] - [ 0.0012954000000000, -0.0000883700000000, -0.0021374500000000 ] - [ 0.0012897600000000, -0.0001052200000000, -0.0021355400000000 ] - [ 0.0014183900000000, -0.0002172100000000, -0.0022064500000000 ] - [ 0.0012750700000000, -0.0001298700000000, -0.0020693200000000 ] - [ 0.0012469200000000, -0.0002170300000000, -0.0020438800000000 ] - [ 0.0013835000000000, -0.0001298300000000, -0.0021146100000000 ] - [ 0.0022468300000000, -0.0009971400000000, 0.0052685600000000 ] - [ 0.0019123700000000, -0.0010844500000000, 0.0049275700000000 ] - [ 0.0021570000000000, -0.0009935100000000, 0.0055909900000000 ] - [ 0.0021550700000000, -0.0009091300000000, 0.0055212600000000 ] - [ -0.0022635300000000, 0.0009945200000000, -0.0052414600000000 ] - [ -0.0020755600000000, 0.0009692400000000, -0.0053143600000000 ] - [ -0.0021460500000000, 0.0010002000000000, -0.0056080600000000 ] - [ -0.0021721200000000, 0.0009416800000000, -0.0055532400000000 ] - [ -0.0021021900000000, -0.0003404100000000, -0.0053177100000000 ] - [ -0.0022156400000000, -0.0007192500000000, -0.0053769700000000 ] - [ -0.0021582300000000, -0.0008329800000000, -0.0053837600000000 ] - [ -0.0021618800000000, -0.0007973100000000, -0.0053870700000000 ] - [ -0.0013830600000000, 0.0002428500000000, 0.0020711700000000 ] - [ -0.0013010700000000, 0.0002171100000000, 0.0020293100000000 ] - [ -0.0013253100000000, 0.0002248700000000, 0.0021080700000000 ] - [ -0.0013135200000000, 0.0000792400000000, 0.0021416300000000 ] - [ -0.0011697200000000, 0.0004467200000000, 0.0022270500000000 ] - [ -0.0013682600000000, 0.0002636200000000, 0.0022257700000000 ] - [ -0.0012954300000000, 0.0000978500000000, 0.0021497000000000 ] - [ -0.0012894300000000, 0.0001004500000000, 0.0021525100000000 ] - [ -0.0091444900000000, 0.0043580100000000, -0.0002169500000000 ] - [ -0.0091281600000000, 0.0018402700000000, -0.0029519800000000 ] - [ -0.0092131100000000, 0.0016848000000000, -0.0030411000000000 ] - [ -0.0092000400000000, 0.0016546400000000, -0.0030498600000000 ] - [ -0.0234605600000000, -0.0018796500000000, -0.0005170600000000 ] - [ -0.0240300200000000, -0.0021330800000000, -0.0005751800000000 ] - [ -0.0237292700000000, -0.0020990700000000, -0.0002186500000000 ] - [ -0.0236296800000000, -0.0020238100000000, -0.0003886500000000 ] - [ 0.0112463500000000, 0.0002554900000000, 0.0015645100000000 ] - [ 0.0087929900000000, -0.0015590700000000, 0.0027773600000000 ] - [ 0.0091984900000000, -0.0016897100000000, 0.0030302000000000 ] - [ 0.0092053400000000, -0.0016873900000000, 0.0030373900000000 ] - [ 0.0235016800000000, 0.0020533200000000, 0.0005453600000000 ] - [ 0.0241135900000000, 0.0025139000000000, 0.0010228500000000 ] - [ 0.0237725100000000, 0.0021354600000000, 0.0000930200000000 ] - [ 0.0236759100000000, 0.0020654900000000, 0.0004409200000000 ] - [ 0.0084111900000000, 0.0028008300000000, 0.0020574100000000 ] - [ 0.0091509900000000, 0.0017248700000000, 0.0028742000000000 ] - [ 0.0091663400000000, 0.0017681200000000, 0.0030589600000000 ] - [ 0.0093801700000000, 0.0020884900000000, 0.0031917400000000 ] - [ -0.0094840000000000, -0.0008951200000000, -0.0031308100000000 ] - [ -0.0090019100000000, -0.0014120800000000, -0.0029898400000000 ] - [ -0.0091251100000000, -0.0017223600000000, -0.0030611300000000 ] - [ -0.0092769000000000, -0.0017544200000000, -0.0030085100000000 ] - [ -0.0241372900000000, 0.0036715200000000, -0.0011274100000000 ] - [ -0.0232571500000000, 0.0018742200000000, -0.0001466800000000 ] - [ -0.0236025900000000, 0.0019783400000000, -0.0004263200000000 ] - [ -0.0235843400000000, 0.0019601300000000, -0.0004050200000000 ] - [ 0.0241971500000000, -0.0017802500000000, 0.0010422900000000 ] - [ 0.0230635200000000, -0.0019842000000000, 0.0007900500000000 ] - [ 0.0235862400000000, -0.0019663400000000, 0.0004329200000000 ] - [ 0.0235768100000000, -0.0019397300000000, 0.0004154700000000 ] - [ 0.0016149000000000, 0.0028438800000000, -0.0000377300000000 ] - [ 0.0013398300000000, 0.0030476700000000, -0.0001936900000000 ] - [ 0.0014078600000000, 0.0032068800000000, -0.0002126800000000 ] - [ 0.0014636700000000, 0.0032263400000000, -0.0002153700000000 ] - [ 0.0013774400000000, -0.0038163000000000, -0.0011740000000000 ] - [ 0.0013850600000000, -0.0033738900000000, -0.0004219300000000 ] - [ 0.0014051500000000, -0.0032220300000000, -0.0001592700000000 ] - [ 0.0014099100000000, -0.0032281600000000, -0.0001545800000000 ] - [ 0.0222681200000000, 0.0067279700000000, -0.0076828700000000 ] - [ 0.0217468000000000, 0.0068776800000000, -0.0077627900000000 ] - [ 0.0218077600000000, 0.0069254300000000, -0.0077891700000000 ] - [ 0.0217902600000000, 0.0069037200000000, -0.0078232400000000 ] - [ -0.0078440800000000, -0.0099861100000000, 0.0006442700000000 ] - [ -0.0075391700000000, -0.0098099700000000, 0.0006339000000000 ] - [ -0.0077188300000000, -0.0097775900000000, 0.0005576500000000 ] - [ -0.0077931800000000, -0.0097832900000000, 0.0006235900000000 ] - [ 0.0078931200000000, 0.0096706000000000, -0.0007741500000000 ] - [ 0.0091074300000000, 0.0101397200000000, -0.0000947400000000 ] - [ 0.0077189500000000, 0.0097802600000000, -0.0005647700000000 ] - [ 0.0077632400000000, 0.0097330400000000, -0.0006556000000000 ] - [ -0.0078188700000000, 0.0089203000000000, 0.0009296400000000 ] - [ -0.0081467000000000, 0.0095360400000000, 0.0006440400000000 ] - [ -0.0077877300000000, 0.0096493800000000, 0.0006126000000000 ] - [ -0.0077968000000000, 0.0096465200000000, 0.0005821100000000 ] - [ -0.0012400000000000, 0.0039563900000000, -0.0001182500000000 ] - [ -0.0012594700000000, 0.0033902300000000, 0.0005488300000000 ] - [ -0.0014016700000000, 0.0032376000000000, 0.0001809100000000 ] - [ -0.0014168700000000, 0.0032408400000000, 0.0001835900000000 ] - [ 0.0012903000000000, 0.0039589400000000, 0.0003926600000000 ] - [ 0.0012658500000000, 0.0040443600000000, -0.0000031000000000 ] - [ 0.0012463000000000, 0.0040232500000000, -0.0001248400000000 ] - [ 0.0011254700000000, 0.0038891900000000, -0.0004772100000000 ] - [ 0.0076221100000000, -0.0090854200000000, -0.0009475000000000 ] - [ 0.0079922900000000, -0.0093522100000000, -0.0007866500000000 ] - [ 0.0077803300000000, -0.0096229900000000, -0.0006153900000000 ] - [ 0.0077907900000000, -0.0096166100000000, -0.0005872400000000 ] - [ 0.0021286300000000, -0.0037567200000000, -0.0002288000000000 ] - [ -0.0000520600000000, -0.0038994700000000, -0.0005695800000000 ] - [ 0.0012338600000000, -0.0040251600000000, -0.0000546600000000 ] - [ 0.0012346600000000, -0.0040284000000000, -0.0000510800000000 ] - [ -0.0013496200000000, -0.0042258700000000, -0.0001294700000000 ] - [ -0.0013940100000000, -0.0042037800000000, -0.0000370300000000 ] - [ -0.0012936500000000, -0.0041288000000000, 0.0001362800000000 ] - [ -0.0012008900000000, -0.0040087700000000, 0.0000986900000000 ] - [ -0.0010620500000000, 0.0036695800000000, -0.0000357700000000 ] - [ -0.0012317100000000, 0.0040176200000000, -0.0000217300000000 ] - [ -0.0012308700000000, 0.0040402700000000, 0.0000518200000000 ] - [ -0.0012442000000000, 0.0040466500000000, 0.0000428800000000 ] - [ -0.0232564200000000, -0.0038594000000000, 0.0104973000000000 ] - [ -0.0217124900000000, -0.0069014100000000, 0.0078235400000000 ] - [ -0.0218317400000000, -0.0069426300000000, 0.0077807900000000 ] - [ -0.0216827800000000, -0.0069510200000000, 0.0078715700000000 ] - [ -0.0225460100000000, 0.0077044600000000, 0.0095446300000000 ] - [ -0.0218623100000000, 0.0070423700000000, 0.0076307500000000 ] - [ -0.0217627100000000, 0.0069722500000000, 0.0077964400000000 ] - [ -0.0217479300000000, 0.0069840700000000, 0.0077848200000000 ] - [ -0.0008492700000000, -0.0018306400000000, -0.0003043700000000 ] - [ -0.0013041500000000, -0.0032412700000000, 0.0003644600000000 ] - [ -0.0014312600000000, -0.0032024700000000, 0.0001834700000000 ] - [ -0.0015223200000000, -0.0032552800000000, 0.0001046500000000 ] - [ 0.0212034900000000, -0.0071525000000000, -0.0074461900000000 ] - [ 0.0221759800000000, -0.0073326100000000, -0.0074590400000000 ] - [ 0.0217697200000000, -0.0069548200000000, -0.0078146500000000 ] - [ 0.0217671400000000, -0.0069710800000000, -0.0077787100000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0038202200000000, 0.0000621100000000, 0.0059988400000000 ] - [ 0.0015865800000000, 0.0008159800000000, 0.0055651500000000 ] - [ 0.0021472800000000, 0.0008952800000000, 0.0053991800000000 ] - [ 0.0021969900000000, 0.0009012900000000, 0.0053700100000000 ] - [ 0.0010125400000000, 0.0153239500000000, 0.0009208800000000 ] - [ 0.0013079300000000, 0.0002108800000000, -0.0020679600000000 ] - [ 0.0013053500000000, 0.0000361600000000, -0.0021337700000000 ] - [ 0.0013107400000000, 0.0000528000000000, -0.0021359000000000 ] - [ 0.0011828700000000, 0.0002674100000000, -0.0020644400000000 ] - [ 0.0013260200000000, 0.0001803500000000, -0.0022016600000000 ] - [ 0.0013540200000000, 0.0002676700000000, -0.0022275800000000 ] - [ 0.0012172800000000, 0.0001807600000000, -0.0021570900000000 ] - [ 0.0020770200000000, -0.0007368100000000, 0.0055324300000000 ] - [ 0.0024104600000000, -0.0006476000000000, 0.0058722600000000 ] - [ 0.0021667200000000, -0.0007411100000000, 0.0052119100000000 ] - [ 0.0021685300000000, -0.0008252200000000, 0.0052810000000000 ] - [ -0.0020608500000000, 0.0007395500000000, -0.0055607500000000 ] - [ -0.0022484500000000, 0.0007652700000000, -0.0054868900000000 ] - [ -0.0021781200000000, 0.0007341500000000, -0.0051940800000000 ] - [ -0.0021522200000000, 0.0007925600000000, -0.0052489100000000 ] - [ -0.0022218400000000, -0.0013905700000000, -0.0054832700000000 ] - [ -0.0021091700000000, -0.0010147500000000, -0.0054246200000000 ] - [ -0.0021661000000000, -0.0009011700000000, -0.0054179800000000 ] - [ -0.0021624000000000, -0.0009367200000000, -0.0054145000000000 ] - [ -0.0012187200000000, -0.0002947800000000, 0.0022001400000000 ] - [ -0.0013004700000000, -0.0002686800000000, 0.0022416800000000 ] - [ -0.0012764000000000, -0.0002764000000000, 0.0021630600000000 ] - [ -0.0012881300000000, -0.0001310300000000, 0.0021291200000000 ] - [ -0.0014325300000000, -0.0003947400000000, 0.0020432100000000 ] - [ -0.0012326500000000, -0.0002114400000000, 0.0020449800000000 ] - [ -0.0013062700000000, -0.0000458100000000, 0.0021215200000000 ] - [ -0.0013123000000000, -0.0000484300000000, 0.0021187000000000 ] - [ -0.0092125600000000, -0.0009678600000000, -0.0058555000000000 ] - [ -0.0092375400000000, 0.0016083700000000, -0.0030323000000000 ] - [ -0.0091597000000000, 0.0017646900000000, -0.0029194400000000 ] - [ -0.0091754400000000, 0.0017987200000000, -0.0029042500000000 ] - [ -0.0238036300000000, -0.0021433800000000, -0.0003431100000000 ] - [ -0.0232355400000000, -0.0018928200000000, -0.0002871700000000 ] - [ -0.0235323300000000, -0.0019242800000000, -0.0006437900000000 ] - [ -0.0236323400000000, -0.0019988400000000, -0.0004736900000000 ] - [ 0.0070525700000000, -0.0037151500000000, 0.0044715100000000 ] - [ 0.0095734600000000, -0.0018851700000000, 0.0031981400000000 ] - [ 0.0091637700000000, -0.0017587200000000, 0.0029430900000000 ] - [ 0.0091720900000000, -0.0017669300000000, 0.0029252100000000 ] - [ 0.0237609100000000, 0.0019733600000000, 0.0003154800000000 ] - [ 0.0231546700000000, 0.0015083400000000, -0.0001650600000000 ] - [ 0.0234889300000000, 0.0018854900000000, 0.0007688200000000 ] - [ 0.0235854300000000, 0.0019584800000000, 0.0004192300000000 ] - [ 0.0099335400000000, 0.0006659700000000, 0.0039622700000000 ] - [ 0.0091978400000000, 0.0017206000000000, 0.0031257500000000 ] - [ 0.0091765200000000, 0.0016834200000000, 0.0029587000000000 ] - [ 0.0089660200000000, 0.0013641300000000, 0.0028176800000000 ] - [ -0.0088504300000000, -0.0025510100000000, -0.0028912000000000 ] - [ -0.0093547500000000, -0.0020434400000000, -0.0030075800000000 ] - [ -0.0092171900000000, -0.0017281800000000, -0.0029569200000000 ] - [ -0.0090839700000000, -0.0016938000000000, -0.0029795900000000 ] - [ -0.0231120000000000, 0.0003042200000000, 0.0002899200000000 ] - [ -0.0240076600000000, 0.0021493600000000, -0.0007179100000000 ] - [ -0.0236581200000000, 0.0020522700000000, -0.0004402500000000 ] - [ -0.0236724500000000, 0.0020726800000000, -0.0004571400000000 ] - [ 0.0230582100000000, -0.0022300200000000, -0.0001815600000000 ] - [ 0.0241907200000000, -0.0020325300000000, 0.0000728500000000 ] - [ 0.0236702100000000, -0.0020569000000000, 0.0004337200000000 ] - [ 0.0236812500000000, -0.0020911500000000, 0.0004471100000000 ] - [ 0.0012042100000000, 0.0036549300000000, -0.0004723300000000 ] - [ 0.0014774400000000, 0.0034507800000000, -0.0003138300000000 ] - [ 0.0014099600000000, 0.0032920500000000, -0.0002942500000000 ] - [ 0.0013546700000000, 0.0032718100000000, -0.0002901300000000 ] - [ 0.0014423300000000, -0.0026840500000000, 0.0006716300000000 ] - [ 0.0014322000000000, -0.0031264700000000, -0.0000855400000000 ] - [ 0.0014116800000000, -0.0032787200000000, -0.0003499200000000 ] - [ 0.0014067100000000, -0.0032733500000000, -0.0003556400000000 ] - [ 0.0213054100000000, 0.0072027300000000, -0.0078425000000000 ] - [ 0.0218223500000000, 0.0070545600000000, -0.0077646500000000 ] - [ 0.0217631100000000, 0.0070062300000000, -0.0077390900000000 ] - [ 0.0217798700000000, 0.0070284000000000, -0.0077045600000000 ] - [ -0.0077073300000000, -0.0093619200000000, 0.0006449400000000 ] - [ -0.0080105900000000, -0.0095375600000000, 0.0006556000000000 ] - [ -0.0078323800000000, -0.0095708900000000, 0.0007315200000000 ] - [ -0.0077583500000000, -0.0095647300000000, 0.0006655000000000 ] - [ 0.0076569900000000, 0.0096774200000000, -0.0005157400000000 ] - [ 0.0064677400000000, 0.0092185400000000, -0.0011767300000000 ] - [ 0.0078312600000000, 0.0095680500000000, -0.0007238300000000 ] - [ 0.0077875200000000, 0.0096149000000000, -0.0006335400000000 ] - [ -0.0077296600000000, 0.0104257300000000, 0.0003578000000000 ] - [ -0.0074000500000000, 0.0098084500000000, 0.0006468300000000 ] - [ -0.0077637200000000, 0.0096980500000000, 0.0006765400000000 ] - [ -0.0077544100000000, 0.0097015000000000, 0.0007066000000000 ] - [ -0.0015878500000000, 0.0025303600000000, 0.0006409300000000 ] - [ -0.0015577800000000, 0.0031109700000000, -0.0000380900000000 ] - [ -0.0014166200000000, 0.0032603500000000, 0.0003247600000000 ] - [ -0.0014015300000000, 0.0032571000000000, 0.0003222800000000 ] - [ 0.0011948200000000, 0.0040910300000000, -0.0004744000000000 ] - [ 0.0012193900000000, 0.0040077600000000, -0.0000823700000000 ] - [ 0.0012400300000000, 0.0040298800000000, 0.0000387900000000 ] - [ 0.0013593100000000, 0.0041635500000000, 0.0003906500000000 ] - [ 0.0079316300000000, -0.0102679400000000, -0.0003362200000000 ] - [ 0.0075582200000000, -0.0099944600000000, -0.0005041700000000 ] - [ 0.0077704800000000, -0.0097249200000000, -0.0006740700000000 ] - [ 0.0077591800000000, -0.0097308200000000, -0.0007023000000000 ] - [ 0.0003493400000000, -0.0042998000000000, 0.0001439600000000 ] - [ 0.0025512400000000, -0.0041569900000000, 0.0004870100000000 ] - [ 0.0012537200000000, -0.0040300500000000, -0.0000299900000000 ] - [ 0.0012529500000000, -0.0040265400000000, -0.0000335000000000 ] - [ -0.0011386900000000, -0.0038251400000000, 0.0002169300000000 ] - [ -0.0010931800000000, -0.0038501800000000, 0.0001223300000000 ] - [ -0.0011937400000000, -0.0039255900000000, -0.0000500800000000 ] - [ -0.0012872200000000, -0.0040459200000000, -0.0000140600000000 ] - [ -0.0014237000000000, 0.0043858800000000, 0.0001223700000000 ] - [ -0.0012559900000000, 0.0040354700000000, 0.0001069400000000 ] - [ -0.0012554300000000, 0.0040119500000000, 0.0000334200000000 ] - [ -0.0012417200000000, 0.0040052600000000, 0.0000438400000000 ] - [ -0.0203591400000000, -0.0099807600000000, 0.0051124100000000 ] - [ -0.0218592200000000, -0.0070301700000000, 0.0077048800000000 ] - [ -0.0217406600000000, -0.0069895800000000, 0.0077471500000000 ] - [ -0.0218887300000000, -0.0069799900000000, 0.0076581900000000 ] - [ -0.0210126100000000, 0.0062240800000000, 0.0059656300000000 ] - [ -0.0217110000000000, 0.0068882000000000, 0.0078975300000000 ] - [ -0.0218083600000000, 0.0069603200000000, 0.0077310800000000 ] - [ -0.0218221200000000, 0.0069483900000000, 0.0077424600000000 ] - [ -0.0019632400000000, -0.0046010300000000, 0.0007498400000000 ] - [ -0.0015133000000000, -0.0032598600000000, 0.0001452800000000 ] - [ -0.0013874500000000, -0.0032974100000000, 0.0003237900000000 ] - [ -0.0012965200000000, -0.0032453700000000, 0.0004032500000000 ] - [ 0.0223780700000000, -0.0067771400000000, -0.0080856500000000 ] - [ 0.0213915100000000, -0.0066011300000000, -0.0080689700000000 ] - [ 0.0218003500000000, -0.0069766200000000, -0.0077142200000000 ] - [ 0.0218041900000000, -0.0069604300000000, -0.0077499700000000 ]- atom: 5 displacement: [ -0.0039971245787133, 0.0000000000000000, 0.0091664057897437 ] forces: - [ 0.0023824500000000, 0.0009268600000000, 0.0046223900000000 ] - [ 0.0016786900000000, 0.0004987500000000, 0.0051744700000000 ] - [ 0.0021513400000000, 0.0008618900000000, 0.0055530800000000 ] - [ 0.0021578600000000, 0.0008726600000000, 0.0055793300000000 ] - [ 0.0077391000000000, -0.0029770600000000, -0.0161115000000000 ] - [ 0.0011164100000000, -0.0000874800000000, -0.0023254200000000 ] - [ 0.0012838600000000, -0.0000282800000000, -0.0020100900000000 ] - [ 0.0013198300000000, -0.0000241400000000, -0.0019981700000000 ] - [ 0.0011077600000000, -0.0000758900000000, -0.0016505300000000 ] - [ 0.0013447300000000, 0.0000429400000000, -0.0020847700000000 ] - [ 0.0011060100000000, 0.0001421200000000, -0.0016452000000000 ] - [ 0.0013713800000000, -0.0000418400000000, -0.0020730900000000 ] - [ 0.0018988800000000, -0.0008913900000000, 0.0054945700000000 ] - [ 0.0029299100000000, -0.0013989600000000, 0.0061221300000000 ] - [ 0.0022023000000000, -0.0008654300000000, 0.0056498700000000 ] - [ 0.0021209500000000, -0.0008447300000000, 0.0055241300000000 ] - [ -0.0022600300000000, 0.0009454700000000, -0.0052616300000000 ] - [ -0.0020756600000000, 0.0008476400000000, -0.0053642800000000 ] - [ -0.0021674100000000, 0.0007870200000000, -0.0052420000000000 ] - [ -0.0021625500000000, 0.0009312300000000, -0.0053838100000000 ] - [ -0.0020437100000000, -0.0008374100000000, -0.0057857800000000 ] - [ -0.0022038800000000, -0.0008499800000000, -0.0055731400000000 ] - [ -0.0021808000000000, -0.0008708400000000, -0.0052503700000000 ] - [ -0.0021564800000000, -0.0008782800000000, -0.0052359100000000 ] - [ -0.0013878000000000, -0.0000016500000000, 0.0022582100000000 ] - [ -0.0012716000000000, 0.0000699000000000, 0.0021529900000000 ] - [ -0.0013248700000000, -0.0000124400000000, 0.0023451500000000 ] - [ -0.0013040100000000, -0.0000385300000000, 0.0022080500000000 ] - [ -0.0011923900000000, 0.0000597400000000, 0.0017899200000000 ] - [ -0.0013582100000000, 0.0001379400000000, 0.0019730700000000 ] - [ -0.0013056000000000, 0.0000390500000000, 0.0022576700000000 ] - [ -0.0012883100000000, 0.0000392000000000, 0.0022634700000000 ] - [ -0.0085055700000000, 0.0046814000000000, -0.0022196100000000 ] - [ -0.0096037900000000, 0.0021946900000000, -0.0030998300000000 ] - [ -0.0091397700000000, 0.0016552400000000, -0.0029252300000000 ] - [ -0.0090563100000000, 0.0016776400000000, -0.0028498200000000 ] - [ -0.0238755500000000, -0.0021159400000000, -0.0002621100000000 ] - [ -0.0233652300000000, -0.0019249900000000, -0.0002938000000000 ] - [ -0.0236399900000000, -0.0020020900000000, -0.0001867000000000 ] - [ -0.0236185500000000, -0.0019719000000000, -0.0003210700000000 ] - [ 0.0073670000000000, -0.0045084600000000, 0.0023825500000000 ] - [ 0.0086518400000000, -0.0008799200000000, 0.0023357300000000 ] - [ 0.0092701400000000, -0.0017389100000000, 0.0031183400000000 ] - [ 0.0092743500000000, -0.0017814000000000, 0.0031408600000000 ] - [ 0.0234382000000000, 0.0021409500000000, 0.0006976700000000 ] - [ 0.0241722800000000, 0.0019964400000000, 0.0009425600000000 ] - [ 0.0235740800000000, 0.0019938700000000, 0.0007687500000000 ] - [ 0.0236107800000000, 0.0020497100000000, 0.0005109800000000 ] - [ 0.0096793000000000, 0.0011115200000000, 0.0042689500000000 ] - [ 0.0091365800000000, 0.0018340000000000, 0.0029715100000000 ] - [ 0.0092007600000000, 0.0017605600000000, 0.0031096400000000 ] - [ 0.0093697900000000, 0.0019273100000000, 0.0032561600000000 ] - [ -0.0098702100000000, -0.0010271200000000, -0.0029028700000000 ] - [ -0.0090354600000000, -0.0013132200000000, -0.0030991900000000 ] - [ -0.0091615800000000, -0.0017442500000000, -0.0028992200000000 ] - [ -0.0090624200000000, -0.0017518400000000, -0.0029086800000000 ] - [ -0.0230337500000000, 0.0016198700000000, -0.0012216300000000 ] - [ -0.0242723000000000, 0.0021979300000000, -0.0009013100000000 ] - [ -0.0236716400000000, 0.0019885700000000, -0.0002528500000000 ] - [ -0.0236114000000000, 0.0019714500000000, -0.0002446500000000 ] - [ 0.0244605800000000, -0.0015614300000000, -0.0011882200000000 ] - [ 0.0225800500000000, -0.0022562400000000, 0.0000985800000000 ] - [ 0.0236171000000000, -0.0020176100000000, 0.0005937400000000 ] - [ 0.0235933800000000, -0.0020686300000000, 0.0006392000000000 ] - [ 0.0016498100000000, 0.0028685700000000, 0.0001787200000000 ] - [ 0.0014089600000000, 0.0030653800000000, 0.0000327900000000 ] - [ 0.0014204300000000, 0.0033148800000000, -0.0004079200000000 ] - [ 0.0013686400000000, 0.0033196400000000, -0.0004031700000000 ] - [ 0.0011910400000000, -0.0038936300000000, -0.0007865300000000 ] - [ 0.0015226200000000, -0.0033481200000000, -0.0002282100000000 ] - [ 0.0014290100000000, -0.0032803200000000, -0.0003714200000000 ] - [ 0.0013521700000000, -0.0032428700000000, -0.0004315600000000 ] - [ 0.0213915600000000, 0.0071194600000000, -0.0077992100000000 ] - [ 0.0218735800000000, 0.0070006900000000, -0.0077414000000000 ] - [ 0.0217984900000000, 0.0069331000000000, -0.0078253700000000 ] - [ 0.0217405500000000, 0.0069250900000000, -0.0078371600000000 ] - [ -0.0076239400000000, -0.0095319700000000, 0.0006614900000000 ] - [ -0.0079509600000000, -0.0096403400000000, 0.0007449500000000 ] - [ -0.0077394500000000, -0.0097229800000000, 0.0005045600000000 ] - [ -0.0077941900000000, -0.0097704500000000, 0.0005612100000000 ] - [ 0.0079709400000000, 0.0093479100000000, -0.0007572800000000 ] - [ 0.0080808200000000, 0.0095798300000000, -0.0002335300000000 ] - [ 0.0077977300000000, 0.0096183600000000, -0.0008088600000000 ] - [ 0.0077879200000000, 0.0096273300000000, -0.0007258600000000 ] - [ -0.0081731700000000, 0.0099130100000000, 0.0009564400000000 ] - [ -0.0072498600000000, 0.0094985000000000, 0.0008140700000000 ] - [ -0.0077324600000000, 0.0097195300000000, 0.0005444000000000 ] - [ -0.0077969000000000, 0.0097306100000000, 0.0005232000000000 ] - [ -0.0016913900000000, 0.0036044600000000, 0.0026925300000000 ] - [ -0.0012860000000000, 0.0033812500000000, 0.0007442700000000 ] - [ -0.0014326100000000, 0.0031550700000000, 0.0000509500000000 ] - [ -0.0014593500000000, 0.0031871200000000, 0.0001152400000000 ] - [ 0.0011033800000000, 0.0039970500000000, -0.0003821700000000 ] - [ 0.0012647600000000, 0.0040378300000000, -0.0000768700000000 ] - [ 0.0012608100000000, 0.0040086900000000, -0.0001621400000000 ] - [ 0.0010909700000000, 0.0039395200000000, -0.0003021700000000 ] - [ 0.0081841000000000, -0.0100955000000000, 0.0014868100000000 ] - [ 0.0080934600000000, -0.0096801000000000, -0.0006517600000000 ] - [ 0.0078126000000000, -0.0096198100000000, -0.0007131300000000 ] - [ 0.0077976200000000, -0.0095618900000000, -0.0008328400000000 ] - [ -0.0006371800000000, -0.0043072600000000, 0.0010278500000000 ] - [ 0.0002412400000000, -0.0040675900000000, -0.0000683100000000 ] - [ 0.0012246600000000, -0.0040098900000000, -0.0001854400000000 ] - [ 0.0012142100000000, -0.0039892100000000, -0.0002094400000000 ] - [ -0.0012495300000000, -0.0042591100000000, -0.0002332300000000 ] - [ -0.0013590800000000, -0.0041920600000000, -0.0000114500000000 ] - [ -0.0012103200000000, -0.0039740100000000, -0.0000803500000000 ] - [ -0.0013002800000000, -0.0040620500000000, -0.0000315200000000 ] - [ -0.0010157300000000, 0.0037892800000000, 0.0008370800000000 ] - [ -0.0010827500000000, 0.0038250500000000, 0.0003715700000000 ] - [ -0.0012522500000000, 0.0040511100000000, -0.0000913800000000 ] - [ -0.0012919800000000, 0.0040735400000000, -0.0000989800000000 ] - [ -0.0225212900000000, -0.0041446300000000, 0.0093204700000000 ] - [ -0.0216674700000000, -0.0069705700000000, 0.0078145800000000 ] - [ -0.0217612300000000, -0.0069656300000000, 0.0076916500000000 ] - [ -0.0219008300000000, -0.0069707800000000, 0.0076333900000000 ] - [ -0.0238778300000000, 0.0085460300000000, 0.0129209100000000 ] - [ -0.0216740800000000, 0.0067576900000000, 0.0081235000000000 ] - [ -0.0217843000000000, 0.0070280200000000, 0.0076514600000000 ] - [ -0.0218488000000000, 0.0069852100000000, 0.0077032700000000 ] - [ -0.0018134500000000, -0.0039931800000000, 0.0002317500000000 ] - [ -0.0013559000000000, -0.0032809800000000, 0.0003711400000000 ] - [ -0.0013997100000000, -0.0031926800000000, 0.0000777700000000 ] - [ -0.0014956300000000, -0.0031953000000000, 0.0000351100000000 ] - [ 0.0225038900000000, -0.0067575500000000, -0.0076949300000000 ] - [ 0.0216524700000000, -0.0069666500000000, -0.0075743900000000 ] - [ 0.0217432000000000, -0.0069326900000000, -0.0078714800000000 ] - [ 0.0217574200000000, -0.0069442800000000, -0.0078249300000000 ]- atom: 5 displacement: [ 0.0039971245787133, 0.0000000000000000, -0.0091664057897437 ] forces: - [ 0.0019491500000000, 0.0008019100000000, 0.0061819500000000 ] - [ 0.0026478200000000, 0.0012382700000000, 0.0056296100000000 ] - [ 0.0021735500000000, 0.0008733800000000, 0.0052497300000000 ] - [ 0.0021670000000000, 0.0008627300000000, 0.0052234000000000 ] - [ -0.0054492100000000, 0.0029721600000000, 0.0119149700000000 ] - [ 0.0014869000000000, 0.0000329900000000, -0.0019448400000000 ] - [ 0.0013197100000000, -0.0000257400000000, -0.0022603100000000 ] - [ 0.0012839200000000, -0.0000300800000000, -0.0022723300000000 ] - [ 0.0014980300000000, 0.0001314800000000, -0.0026255500000000 ] - [ 0.0012595100000000, 0.0000113100000000, -0.0021858900000000 ] - [ 0.0014952200000000, -0.0000859000000000, -0.0026206100000000 ] - [ 0.0012315500000000, 0.0000965900000000, -0.0021980900000000 ] - [ 0.0024261100000000, -0.0008434800000000, 0.0053078300000000 ] - [ 0.0014005900000000, -0.0003386700000000, 0.0046830500000000 ] - [ 0.0021224100000000, -0.0008690800000000, 0.0051529200000000 ] - [ 0.0022037400000000, -0.0008896300000000, 0.0052780100000000 ] - [ -0.0020597700000000, 0.0007896400000000, -0.0055409300000000 ] - [ -0.0022443300000000, 0.0008872700000000, -0.0054381000000000 ] - [ -0.0021527500000000, 0.0009474100000000, -0.0055593700000000 ] - [ -0.0021573500000000, 0.0008032700000000, -0.0054181500000000 ] - [ -0.0022760600000000, -0.0008977000000000, -0.0050153000000000 ] - [ -0.0021160200000000, -0.0008845600000000, -0.0052285600000000 ] - [ -0.0021387500000000, -0.0008631900000000, -0.0055517400000000 ] - [ -0.0021633700000000, -0.0008563500000000, -0.0055661000000000 ] - [ -0.0012109100000000, -0.0000532700000000, 0.0020137000000000 ] - [ -0.0013273100000000, -0.0001239400000000, 0.0021185000000000 ] - [ -0.0012733000000000, -0.0000424600000000, 0.0019255000000000 ] - [ -0.0012945900000000, -0.0000159100000000, 0.0020629700000000 ] - [ -0.0014065300000000, -0.0000060300000000, 0.0024815100000000 ] - [ -0.0012402100000000, -0.0000838700000000, 0.0022990100000000 ] - [ -0.0012928100000000, 0.0000153600000000, 0.0020135600000000 ] - [ -0.0013106100000000, 0.0000150400000000, 0.0020075700000000 ] - [ -0.0098449000000000, -0.0012615400000000, -0.0038174800000000 ] - [ -0.0087375500000000, 0.0012523500000000, -0.0029207600000000 ] - [ -0.0092023200000000, 0.0017928200000000, -0.0030988000000000 ] - [ -0.0092883100000000, 0.0017722200000000, -0.0031694100000000 ] - [ -0.0233827100000000, -0.0019028700000000, -0.0005932600000000 ] - [ -0.0238913900000000, -0.0020919900000000, -0.0005637600000000 ] - [ -0.0236141700000000, -0.0020099800000000, -0.0006733900000000 ] - [ -0.0236358600000000, -0.0020413000000000, -0.0005370100000000 ] - [ 0.0109622800000000, 0.0010413400000000, 0.0036404500000000 ] - [ 0.0096992000000000, -0.0025683800000000, 0.0036783200000000 ] - [ 0.0090815800000000, -0.0017127000000000, 0.0028999500000000 ] - [ 0.0090754500000000, -0.0016680700000000, 0.0028806900000000 ] - [ 0.0238225400000000, 0.0018733800000000, 0.0001605600000000 ] - [ 0.0230938200000000, 0.0020129400000000, -0.0000840800000000 ] - [ 0.0236871300000000, 0.0020281200000000, 0.0000879100000000 ] - [ 0.0236513000000000, 0.0019677600000000, 0.0003461300000000 ] - [ 0.0086710600000000, 0.0023421200000000, 0.0017559800000000 ] - [ 0.0092136400000000, 0.0016206300000000, 0.0030389500000000 ] - [ 0.0091477600000000, 0.0016883300000000, 0.0029151900000000 ] - [ 0.0089808100000000, 0.0015241400000000, 0.0027578100000000 ] - [ -0.0084655100000000, -0.0024187100000000, -0.0031209000000000 ] - [ -0.0093139500000000, -0.0021407300000000, -0.0029148600000000 ] - [ -0.0091804300000000, -0.0017016100000000, -0.0031260700000000 ] - [ -0.0092854700000000, -0.0016994300000000, -0.0031008400000000 ] - [ -0.0242224800000000, 0.0023972100000000, 0.0003666200000000 ] - [ -0.0229842300000000, 0.0018129900000000, 0.0000412400000000 ] - [ -0.0235853800000000, 0.0020276900000000, -0.0006051500000000 ] - [ -0.0236448800000000, 0.0020417900000000, -0.0006122600000000 ] - [ 0.0228044400000000, -0.0024444800000000, 0.0020477400000000 ] - [ 0.0246770000000000, -0.0017489900000000, 0.0007563500000000 ] - [ 0.0236449100000000, -0.0019974100000000, 0.0002641000000000 ] - [ 0.0236671300000000, -0.0019439600000000, 0.0002191900000000 ] - [ 0.0011723100000000, 0.0036267000000000, -0.0006831100000000 ] - [ 0.0014115400000000, 0.0034315300000000, -0.0005377400000000 ] - [ 0.0014002600000000, 0.0031806300000000, -0.0000949300000000 ] - [ 0.0014522700000000, 0.0031758300000000, -0.0000996800000000 ] - [ 0.0016320600000000, -0.0025980900000000, 0.0002873900000000 ] - [ 0.0012980800000000, -0.0031451400000000, -0.0002735500000000 ] - [ 0.0013917500000000, -0.0032140300000000, -0.0001307400000000 ] - [ 0.0014681000000000, -0.0032521000000000, -0.0000723700000000 ] - [ 0.0221796100000000, 0.0068095000000000, -0.0077271300000000 ] - [ 0.0216966600000000, 0.0069277300000000, -0.0077862700000000 ] - [ 0.0217728800000000, 0.0069963000000000, -0.0077017400000000 ] - [ 0.0218307500000000, 0.0070049600000000, -0.0076895400000000 ] - [ -0.0079253700000000, -0.0098155600000000, 0.0006248800000000 ] - [ -0.0075980500000000, -0.0097074300000000, 0.0005417600000000 ] - [ -0.0078109700000000, -0.0096237700000000, 0.0007842600000000 ] - [ -0.0077558700000000, -0.0095765900000000, 0.0007265000000000 ] - [ 0.0075845000000000, 0.0099960700000000, -0.0005316900000000 ] - [ 0.0074772400000000, 0.0097743600000000, -0.0010509000000000 ] - [ 0.0077569800000000, 0.0097288500000000, -0.0004778200000000 ] - [ 0.0077670400000000, 0.0097201400000000, -0.0005610300000000 ] - [ -0.0073772500000000, 0.0094339100000000, 0.0003317000000000 ] - [ -0.0082972300000000, 0.0098480500000000, 0.0004738800000000 ] - [ -0.0078169000000000, 0.0096275800000000, 0.0007434600000000 ] - [ -0.0077523700000000, 0.0096175900000000, 0.0007644700000000 ] - [ -0.0011637500000000, 0.0028494100000000, -0.0021037800000000 ] - [ -0.0015305000000000, 0.0031152000000000, -0.0002400500000000 ] - [ -0.0013825300000000, 0.0033407800000000, 0.0004529900000000 ] - [ -0.0013558400000000, 0.0033083100000000, 0.0003891200000000 ] - [ 0.0013856700000000, 0.0040588400000000, 0.0002958400000000 ] - [ 0.0012252800000000, 0.0040203000000000, -0.0000100800000000 ] - [ 0.0012293800000000, 0.0040490900000000, 0.0000741500000000 ] - [ 0.0013980900000000, 0.0041179900000000, 0.0002156600000000 ] - [ 0.0073430200000000, -0.0092597300000000, -0.0028069000000000 ] - [ 0.0074611300000000, -0.0096649400000000, -0.0006357000000000 ] - [ 0.0077417800000000, -0.0097281900000000, -0.0005734800000000 ] - [ 0.0077572700000000, -0.0097851600000000, -0.0004549100000000 ] - [ 0.0030999200000000, -0.0037638100000000, -0.0011163900000000 ] - [ 0.0022500900000000, -0.0039922300000000, -0.0000045100000000 ] - [ 0.0012648000000000, -0.0040473100000000, 0.0000970400000000 ] - [ 0.0012757900000000, -0.0040681100000000, 0.0001216700000000 ] - [ -0.0012351600000000, -0.0037960900000000, 0.0003224000000000 ] - [ -0.0011238100000000, -0.0038629700000000, 0.0001005300000000 ] - [ -0.0012746100000000, -0.0040835700000000, 0.0001701400000000 ] - [ -0.0011845200000000, -0.0039955300000000, 0.0001208800000000 ] - [ -0.0014705800000000, 0.0042718500000000, -0.0007513100000000 ] - [ -0.0014030100000000, 0.0042333000000000, -0.0002840700000000 ] - [ -0.0012328500000000, 0.0040066800000000, 0.0001787800000000 ] - [ -0.0011930800000000, 0.0039843100000000, 0.0001873200000000 ] - [ -0.0210630000000000, -0.0097150600000000, 0.0062341100000000 ] - [ -0.0218989600000000, -0.0069594300000000, 0.0077129100000000 ] - [ -0.0218041700000000, -0.0069636700000000, 0.0078360500000000 ] - [ -0.0216648800000000, -0.0069583200000000, 0.0078945100000000 ] - [ -0.0196000500000000, 0.0052889300000000, 0.0024397900000000 ] - [ -0.0218900200000000, 0.0071716700000000, 0.0074048500000000 ] - [ -0.0217816700000000, 0.0069006700000000, 0.0078770200000000 ] - [ -0.0217172500000000, 0.0069439100000000, 0.0078248300000000 ] - [ -0.0010038300000000, -0.0024674100000000, 0.0002504700000000 ] - [ -0.0014612100000000, -0.0032128800000000, 0.0001309800000000 ] - [ -0.0014161700000000, -0.0033025100000000, 0.0004258100000000 ] - [ -0.0013198400000000, -0.0032996200000000, 0.0004690200000000 ] - [ 0.0210708500000000, -0.0071691600000000, -0.0078322000000000 ] - [ 0.0219181500000000, -0.0069635800000000, -0.0079524200000000 ] - [ 0.0218267200000000, -0.0069967400000000, -0.0076559700000000 ] - [ 0.0218135100000000, -0.0069848700000000, -0.0077022600000000 ]- atom: 33 displacement: [ 0.0099999842208327, 0.0000000000000000, 0.0000177646586516 ] forces: - [ 0.0021674400000000, 0.0004027700000000, 0.0050397700000000 ] - [ 0.0023297000000000, 0.0011170000000000, 0.0054068000000000 ] - [ 0.0021520900000000, 0.0008565900000000, 0.0054648200000000 ] - [ 0.0021627100000000, 0.0008383900000000, 0.0054933000000000 ] - [ -0.0002320100000000, 0.0000034600000000, -0.0020786800000000 ] - [ 0.0018027500000000, 0.0000202400000000, -0.0023876500000000 ] - [ 0.0013003200000000, -0.0000594800000000, -0.0020996600000000 ] - [ 0.0013065700000000, -0.0000499600000000, -0.0020051300000000 ] - [ 0.0013895600000000, 0.0003402000000000, -0.0028629500000000 ] - [ 0.0016633200000000, -0.0001460700000000, -0.0018235400000000 ] - [ 0.0012841300000000, -0.0000213400000000, -0.0021306600000000 ] - [ 0.0013103600000000, 0.0001189300000000, -0.0020080500000000 ] - [ 0.0023980600000000, -0.0008503700000000, 0.0052468300000000 ] - [ 0.0020015100000000, -0.0006185100000000, 0.0057946800000000 ] - [ 0.0013590200000000, -0.0013809500000000, 0.0056118600000000 ] - [ 0.0023289800000000, -0.0008816700000000, 0.0054028200000000 ] - [ -0.0024247300000000, 0.0000670700000000, -0.0067271900000000 ] - [ -0.0010192900000000, 0.0011941400000000, -0.0048734500000000 ] - [ -0.0023235300000000, 0.0009841400000000, -0.0052139700000000 ] - [ -0.0020547800000000, 0.0007782600000000, -0.0051329300000000 ] - [ -0.0023718400000000, -0.0017851100000000, -0.0053393400000000 ] - [ -0.0020930000000000, -0.0009015700000000, -0.0054815000000000 ] - [ -0.0021649100000000, -0.0008479300000000, -0.0053650600000000 ] - [ -0.0021390600000000, -0.0008445800000000, -0.0052551900000000 ] - [ -0.0013586600000000, -0.0000227800000000, 0.0021394600000000 ] - [ -0.0011749100000000, -0.0002329100000000, 0.0024032600000000 ] - [ -0.0014212600000000, 0.0007393700000000, 0.0026390000000000 ] - [ -0.0012407500000000, -0.0000026800000000, 0.0021238600000000 ] - [ -0.0010067200000000, 0.0021057300000000, 0.0003044200000000 ] - [ -0.0005227000000000, -0.0003566400000000, 0.0019063200000000 ] - [ -0.0013261900000000, 0.0000458500000000, 0.0022259400000000 ] - [ -0.0012789400000000, 0.0000523100000000, 0.0022547400000000 ] - [ -0.0867545600000000, -0.0075898200000000, -0.0055607400000000 ] - [ -0.0083727100000000, 0.0020573900000000, -0.0031593200000000 ] - [ -0.0091435600000000, 0.0017195700000000, -0.0029209000000000 ] - [ -0.0090124500000000, 0.0016668800000000, -0.0028249300000000 ] - [ -0.0236247600000000, -0.0019701300000000, -0.0002715300000000 ] - [ -0.0235383100000000, -0.0020878300000000, -0.0004267000000000 ] - [ -0.0236286500000000, -0.0018761300000000, -0.0002818700000000 ] - [ -0.0236018000000000, -0.0020306900000000, -0.0003688800000000 ] - [ 0.0080624500000000, -0.0000858400000000, 0.0012349500000000 ] - [ 0.0105653500000000, -0.0024478300000000, 0.0036617000000000 ] - [ 0.0087331400000000, -0.0022344600000000, 0.0029271700000000 ] - [ 0.0093702500000000, -0.0016769200000000, 0.0032235100000000 ] - [ 0.0237750700000000, 0.0020608500000000, 0.0004314200000000 ] - [ 0.0235258200000000, 0.0019295700000000, 0.0005151200000000 ] - [ 0.0237402500000000, 0.0022505800000000, 0.0005181900000000 ] - [ 0.0237474900000000, 0.0018777300000000, 0.0003243200000000 ] - [ 0.0086810000000000, 0.0019456400000000, 0.0024166100000000 ] - [ 0.0093903200000000, 0.0017157500000000, 0.0032313600000000 ] - [ 0.0091191700000000, 0.0016681100000000, 0.0030137200000000 ] - [ 0.0092648700000000, 0.0017214100000000, 0.0030759200000000 ] - [ -0.0094311500000000, -0.0018141100000000, -0.0032048900000000 ] - [ -0.0090404800000000, -0.0017584700000000, -0.0028128300000000 ] - [ -0.0094322500000000, -0.0016721600000000, -0.0031088200000000 ] - [ -0.0090381100000000, -0.0017245100000000, -0.0028931100000000 ] - [ -0.0250973700000000, 0.0055937000000000, 0.0065611600000000 ] - [ -0.0228666800000000, 0.0019274100000000, -0.0008506100000000 ] - [ -0.0235622700000000, 0.0020194900000000, -0.0003083100000000 ] - [ -0.0233991500000000, 0.0019548400000000, -0.0000941300000000 ] - [ 0.0305789700000000, -0.0033140300000000, -0.0026405300000000 ] - [ 0.0313334200000000, 0.0008173800000000, -0.0010684300000000 ] - [ 0.0236910500000000, -0.0020559400000000, 0.0006125300000000 ] - [ 0.0235781400000000, -0.0019737500000000, 0.0006049500000000 ] - [ 0.0015577600000000, 0.0032804500000000, -0.0000113300000000 ] - [ 0.0012712000000000, 0.0034006800000000, -0.0004444700000000 ] - [ 0.0015990200000000, 0.0031374900000000, -0.0003082600000000 ] - [ 0.0013609300000000, 0.0032877400000000, -0.0003386500000000 ] - [ 0.0143122200000000, 0.0056298000000000, 0.0137950900000000 ] - [ 0.0009775700000000, -0.0033230200000000, -0.0001754300000000 ] - [ 0.0014012100000000, -0.0033013200000000, -0.0003748800000000 ] - [ 0.0013511400000000, -0.0033818700000000, -0.0005623600000000 ] - [ 0.0219573400000000, 0.0067377100000000, -0.0077524400000000 ] - [ 0.0217334900000000, 0.0069752200000000, -0.0077164100000000 ] - [ 0.0217590300000000, 0.0069656700000000, -0.0078071500000000 ] - [ 0.0217530900000000, 0.0069536100000000, -0.0078205100000000 ] - [ -0.0075641400000000, -0.0098420300000000, 0.0004458200000000 ] - [ -0.0078863000000000, -0.0097561100000000, 0.0006794600000000 ] - [ -0.0077350800000000, -0.0097141700000000, 0.0005610300000000 ] - [ -0.0077941000000000, -0.0096677700000000, 0.0005566000000000 ] - [ 0.0076440800000000, 0.0097882400000000, -0.0004893600000000 ] - [ 0.0079098400000000, 0.0096227100000000, -0.0006437200000000 ] - [ 0.0079095600000000, 0.0096668400000000, -0.0006839800000000 ] - [ 0.0076574200000000, 0.0097288300000000, -0.0006928900000000 ] - [ -0.0058244000000000, 0.0097207800000000, -0.0019066800000000 ] - [ -0.0084693800000000, 0.0097445500000000, 0.0007572200000000 ] - [ -0.0078427300000000, 0.0096787800000000, 0.0006616600000000 ] - [ -0.0077968400000000, 0.0097794600000000, 0.0004318000000000 ] - [ -0.0008257800000000, 0.0030792600000000, 0.0006102500000000 ] - [ -0.0020414200000000, 0.0030343200000000, -0.0004467800000000 ] - [ -0.0011756400000000, 0.0035329400000000, 0.0006068600000000 ] - [ -0.0015459600000000, 0.0030967300000000, -0.0000437100000000 ] - [ 0.0013892400000000, 0.0039985300000000, 0.0000219800000000 ] - [ 0.0009696900000000, 0.0039514500000000, 0.0000251200000000 ] - [ 0.0012413300000000, 0.0040279600000000, -0.0000268900000000 ] - [ 0.0012380700000000, 0.0040353000000000, -0.0001380000000000 ] - [ 0.0053848500000000, -0.0074343700000000, -0.0001699800000000 ] - [ 0.0080776100000000, -0.0105355500000000, 0.0007864400000000 ] - [ 0.0077539600000000, -0.0096278700000000, -0.0007654700000000 ] - [ 0.0078244700000000, -0.0096301400000000, -0.0007450400000000 ] - [ 0.0010889800000000, -0.0034706700000000, 0.0017052200000000 ] - [ 0.0003623200000000, -0.0035928500000000, -0.0006171300000000 ] - [ 0.0012343200000000, -0.0039782800000000, -0.0001888400000000 ] - [ 0.0011775200000000, -0.0040039600000000, -0.0002431600000000 ] - [ -0.0010763500000000, -0.0039312900000000, -0.0000060600000000 ] - [ -0.0013438800000000, -0.0040306100000000, -0.0000223900000000 ] - [ -0.0011348300000000, -0.0040167200000000, 0.0002204300000000 ] - [ -0.0013494600000000, -0.0040881000000000, 0.0000031000000000 ] - [ 0.0243087000000000, -0.0215726400000000, 0.0036463900000000 ] - [ -0.0018842300000000, 0.0041325600000000, 0.0004078500000000 ] - [ -0.0012598600000000, 0.0040401900000000, -0.0000588700000000 ] - [ -0.0013277500000000, 0.0040779500000000, -0.0002325900000000 ] - [ -0.0217160000000000, -0.0068770200000000, 0.0077282700000000 ] - [ -0.0218573600000000, -0.0069397600000000, 0.0077545800000000 ] - [ -0.0218367100000000, -0.0070150200000000, 0.0078545600000000 ] - [ -0.0218415700000000, -0.0069866900000000, 0.0077264400000000 ] - [ 0.0056307400000000, 0.0245727200000000, -0.0070304800000000 ] - [ -0.0217500300000000, 0.0067999400000000, 0.0085916600000000 ] - [ -0.0218184300000000, 0.0069397300000000, 0.0076836100000000 ] - [ -0.0218297600000000, 0.0070018000000000, 0.0076673100000000 ] - [ -0.0010119200000000, -0.0036787300000000, 0.0007001100000000 ] - [ -0.0016004400000000, -0.0030943500000000, 0.0001967500000000 ] - [ -0.0013840200000000, -0.0032076100000000, 0.0001970100000000 ] - [ -0.0014280900000000, -0.0032046000000000, 0.0001292800000000 ] - [ 0.0213172400000000, -0.0072057700000000, -0.0074045300000000 ] - [ 0.0206948200000000, -0.0069747700000000, -0.0082702000000000 ] - [ 0.0220016000000000, -0.0066401700000000, -0.0084400100000000 ] - [ 0.0216863000000000, -0.0069716600000000, -0.0078022600000000 ]- atom: 33 displacement: [ -0.0099999842208327, 0.0000000000000000, -0.0000177646586516 ] forces: - [ 0.0021573000000000, 0.0013372000000000, 0.0057659000000000 ] - [ 0.0019959600000000, 0.0006167800000000, 0.0053942400000000 ] - [ 0.0021730800000000, 0.0008773500000000, 0.0053365000000000 ] - [ 0.0021626300000000, 0.0008957100000000, 0.0053076400000000 ] - [ 0.0028450500000000, -0.0000781400000000, -0.0022042900000000 ] - [ 0.0007977300000000, -0.0000733100000000, -0.0018832700000000 ] - [ 0.0013030800000000, 0.0000044700000000, -0.0021718500000000 ] - [ 0.0012978300000000, -0.0000049400000000, -0.0022672800000000 ] - [ 0.0012193500000000, -0.0002882800000000, -0.0014083700000000 ] - [ 0.0009348600000000, 0.0002023400000000, -0.0024532400000000 ] - [ 0.0013204100000000, 0.0000747900000000, -0.0021409000000000 ] - [ 0.0012937400000000, -0.0000659800000000, -0.0022641400000000 ] - [ 0.0019253100000000, -0.0008853200000000, 0.0055573500000000 ] - [ 0.0023240600000000, -0.0011191700000000, 0.0050042000000000 ] - [ 0.0029675400000000, -0.0003630200000000, 0.0051927800000000 ] - [ 0.0019946500000000, -0.0008527900000000, 0.0053986900000000 ] - [ -0.0018916100000000, 0.0016617200000000, -0.0040815800000000 ] - [ -0.0032910800000000, 0.0005332000000000, -0.0059343000000000 ] - [ -0.0019950700000000, 0.0007491500000000, -0.0055887800000000 ] - [ -0.0022665900000000, 0.0009562400000000, -0.0056720300000000 ] - [ -0.0019444000000000, 0.0000538900000000, -0.0054640100000000 ] - [ -0.0022271700000000, -0.0008332100000000, -0.0053216100000000 ] - [ -0.0021544400000000, -0.0008872900000000, -0.0054374000000000 ] - [ -0.0021803000000000, -0.0008897100000000, -0.0055480100000000 ] - [ -0.0012394400000000, -0.0000320300000000, 0.0021310700000000 ] - [ -0.0014227100000000, 0.0001800100000000, 0.0018651500000000 ] - [ -0.0011805300000000, -0.0007898700000000, 0.0016338500000000 ] - [ -0.0013576500000000, -0.0000529600000000, 0.0021461400000000 ] - [ -0.0015857500000000, -0.0020726600000000, 0.0039721900000000 ] - [ -0.0020872000000000, 0.0004072300000000, 0.0023679400000000 ] - [ -0.0012724300000000, 0.0000074900000000, 0.0020442800000000 ] - [ -0.0013189500000000, 0.0000008200000000, 0.0020155300000000 ] - [ 0.0666527400000000, 0.0110596600000000, -0.0002990600000000 ] - [ -0.0099821300000000, 0.0013902200000000, -0.0028733900000000 ] - [ -0.0092019300000000, 0.0017306300000000, -0.0030971700000000 ] - [ -0.0093309200000000, 0.0017799000000000, -0.0031986800000000 ] - [ -0.0236341000000000, -0.0020588200000000, -0.0005907100000000 ] - [ -0.0237197400000000, -0.0019280300000000, -0.0004304600000000 ] - [ -0.0236270500000000, -0.0021406900000000, -0.0005773600000000 ] - [ -0.0236542700000000, -0.0019860700000000, -0.0004893200000000 ] - [ 0.0103037300000000, -0.0033788000000000, 0.0048112900000000 ] - [ 0.0077671900000000, -0.0010130800000000, 0.0023743700000000 ] - [ 0.0096141400000000, -0.0012172700000000, 0.0030929000000000 ] - [ 0.0089752300000000, -0.0017726000000000, 0.0028026700000000 ] - [ 0.0234850700000000, 0.0019566200000000, 0.0004262900000000 ] - [ 0.0237389400000000, 0.0020842100000000, 0.0003397700000000 ] - [ 0.0235214900000000, 0.0017607600000000, 0.0003353500000000 ] - [ 0.0235195900000000, 0.0021491000000000, 0.0005346200000000 ] - [ 0.0096690000000000, 0.0015117000000000, 0.0035968200000000 ] - [ 0.0089596400000000, 0.0017348800000000, 0.0027833800000000 ] - [ 0.0092337200000000, 0.0017839000000000, 0.0029996500000000 ] - [ 0.0090905600000000, 0.0017297300000000, 0.0029316800000000 ] - [ -0.0089110100000000, -0.0016372600000000, -0.0028105000000000 ] - [ -0.0093124000000000, -0.0016944600000000, -0.0031951600000000 ] - [ -0.0089151200000000, -0.0017797500000000, -0.0029046400000000 ] - [ -0.0093051400000000, -0.0017227800000000, -0.0031259400000000 ] - [ -0.0221400300000000, -0.0015754600000000, -0.0074498100000000 ] - [ -0.0243946300000000, 0.0020814700000000, 0.0000008600000000 ] - [ -0.0236968700000000, 0.0019893600000000, -0.0005504400000000 ] - [ -0.0238584900000000, 0.0020532200000000, -0.0007621500000000 ] - [ 0.0165900500000000, -0.0006576200000000, 0.0035288200000000 ] - [ 0.0159631300000000, -0.0047478800000000, 0.0018703400000000 ] - [ 0.0235736700000000, -0.0019672800000000, 0.0002456100000000 ] - [ 0.0236866100000000, -0.0020439400000000, 0.0002518900000000 ] - [ 0.0012636400000000, 0.0032121100000000, -0.0004951100000000 ] - [ 0.0015514400000000, 0.0030913900000000, -0.0000584100000000 ] - [ 0.0012218800000000, 0.0033559800000000, -0.0001980700000000 ] - [ 0.0014614900000000, 0.0032050700000000, -0.0001645100000000 ] - [ -0.0113855700000000, -0.0121248000000000, -0.0143045500000000 ] - [ 0.0018456000000000, -0.0031703400000000, -0.0003271100000000 ] - [ 0.0014203500000000, -0.0031942600000000, -0.0001301400000000 ] - [ 0.0014696400000000, -0.0031134000000000, 0.0000586500000000 ] - [ 0.0216147600000000, 0.0071873600000000, -0.0077763500000000 ] - [ 0.0218384300000000, 0.0069515700000000, -0.0078121900000000 ] - [ 0.0218127100000000, 0.0069613400000000, -0.0077206900000000 ] - [ 0.0218182400000000, 0.0069735100000000, -0.0077073900000000 ] - [ -0.0079858800000000, -0.0095062800000000, 0.0008428000000000 ] - [ -0.0076632100000000, -0.0095929300000000, 0.0006065800000000 ] - [ -0.0078144600000000, -0.0096345200000000, 0.0007249800000000 ] - [ -0.0077554800000000, -0.0096812100000000, 0.0007298700000000 ] - [ 0.0079150400000000, 0.0095558200000000, -0.0008012600000000 ] - [ 0.0076461000000000, 0.0097245700000000, -0.0006440800000000 ] - [ 0.0076455000000000, 0.0096810900000000, -0.0006029000000000 ] - [ 0.0078995500000000, 0.0096165800000000, -0.0005949500000000 ] - [ -0.0097322800000000, 0.0096213100000000, 0.0031864200000000 ] - [ -0.0070751900000000, 0.0096059000000000, 0.0005263000000000 ] - [ -0.0077057800000000, 0.0096688100000000, 0.0006246700000000 ] - [ -0.0077540100000000, 0.0095688300000000, 0.0008507500000000 ] - [ -0.0019956900000000, 0.0034190300000000, -0.0001078200000000 ] - [ -0.0007701900000000, 0.0034648600000000, 0.0009510300000000 ] - [ -0.0016406600000000, 0.0029618000000000, -0.0001000500000000 ] - [ -0.0012687300000000, 0.0033996300000000, 0.0005490600000000 ] - [ 0.0010985900000000, 0.0040537400000000, -0.0001067000000000 ] - [ 0.0015216000000000, 0.0041036700000000, -0.0001141100000000 ] - [ 0.0012489400000000, 0.0040294200000000, -0.0000621800000000 ] - [ 0.0012528700000000, 0.0040227000000000, 0.0000500100000000 ] - [ 0.0101729900000000, -0.0119400800000000, -0.0011143200000000 ] - [ 0.0075444900000000, -0.0088025500000000, -0.0020674800000000 ] - [ 0.0078018200000000, -0.0097200900000000, -0.0005231800000000 ] - [ 0.0077301600000000, -0.0097185500000000, -0.0005430000000000 ] - [ 0.0014054500000000, -0.0045978100000000, -0.0018103600000000 ] - [ 0.0021240700000000, -0.0044630900000000, 0.0005270200000000 ] - [ 0.0012558200000000, -0.0040793800000000, 0.0001011600000000 ] - [ 0.0013123800000000, -0.0040536800000000, 0.0001552500000000 ] - [ -0.0014092200000000, -0.0041275900000000, 0.0000935900000000 ] - [ -0.0011388400000000, -0.0040278800000000, 0.0001097200000000 ] - [ -0.0013482900000000, -0.0040425000000000, -0.0001353500000000 ] - [ -0.0011357900000000, -0.0039717200000000, 0.0000829300000000 ] - [ -0.0263486200000000, 0.0289480200000000, -0.0031748900000000 ] - [ -0.0005917800000000, 0.0039273800000000, -0.0003250300000000 ] - [ -0.0012241500000000, 0.0040168600000000, 0.0001458800000000 ] - [ -0.0011563000000000, 0.0039791800000000, 0.0003190000000000 ] - [ -0.0218505100000000, -0.0070514800000000, 0.0077985700000000 ] - [ -0.0217067500000000, -0.0069905100000000, 0.0077713400000000 ] - [ -0.0217290300000000, -0.0069157700000000, 0.0076710700000000 ] - [ -0.0217230700000000, -0.0069422300000000, 0.0078001700000000 ] - [ -0.0483748000000000, -0.0099165000000000, 0.0221528800000000 ] - [ -0.0218512300000000, 0.0071308000000000, 0.0069158500000000 ] - [ -0.0217466100000000, 0.0069882400000000, 0.0078427500000000 ] - [ -0.0217354600000000, 0.0069266900000000, 0.0078591100000000 ] - [ -0.0018051700000000, -0.0028195800000000, -0.0001988100000000 ] - [ -0.0012129700000000, -0.0034033000000000, 0.0003078000000000 ] - [ -0.0014323100000000, -0.0032872700000000, 0.0003048900000000 ] - [ -0.0013882800000000, -0.0032897400000000, 0.0003725800000000 ] - [ 0.0222523900000000, -0.0067201200000000, -0.0081267000000000 ] - [ 0.0228959000000000, -0.0069517300000000, -0.0072354200000000 ] - [ 0.0215709600000000, -0.0072875800000000, -0.0070877400000000 ] - [ 0.0218855600000000, -0.0069580800000000, -0.0077257400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020785300000000, 0.0015233300000000, 0.0058159800000000 ] - [ 0.0021975700000000, 0.0012268500000000, 0.0055823500000000 ] - [ 0.0021609600000000, 0.0008619000000000, 0.0053455900000000 ] - [ 0.0021594000000000, 0.0008683500000000, 0.0053246600000000 ] - [ 0.0014871500000000, 0.0026507600000000, 0.0012101300000000 ] - [ 0.0012479600000000, 0.0000826900000000, -0.0016420800000000 ] - [ 0.0012916800000000, -0.0000720100000000, -0.0022148900000000 ] - [ 0.0012977500000000, -0.0001044500000000, -0.0021896200000000 ] - [ 0.0013031300000000, 0.0008473900000000, -0.0028884300000000 ] - [ 0.0009897300000000, 0.0003381400000000, -0.0027265400000000 ] - [ 0.0013056100000000, 0.0000233800000000, -0.0021100200000000 ] - [ 0.0013083600000000, -0.0000029600000000, -0.0021047100000000 ] - [ 0.0021469400000000, -0.0008908500000000, 0.0055391700000000 ] - [ 0.0021056800000000, -0.0013795800000000, 0.0052309000000000 ] - [ 0.0018045400000000, -0.0021683400000000, 0.0048074700000000 ] - [ 0.0022235100000000, -0.0009408400000000, 0.0048862400000000 ] - [ -0.0033203200000000, 0.0001971200000000, -0.0048866800000000 ] - [ -0.0008697700000000, 0.0004556000000000, -0.0056750300000000 ] - [ -0.0019841600000000, 0.0007774800000000, -0.0055786000000000 ] - [ -0.0024331700000000, 0.0008644600000000, -0.0056179900000000 ] - [ -0.0021843100000000, -0.0001904100000000, -0.0053614500000000 ] - [ -0.0021889000000000, -0.0008294600000000, -0.0053455600000000 ] - [ -0.0021657500000000, -0.0008256400000000, -0.0054485400000000 ] - [ -0.0021754800000000, -0.0007651400000000, -0.0054525900000000 ] - [ -0.0012219200000000, 0.0000134500000000, 0.0021317500000000 ] - [ -0.0013921400000000, 0.0003303500000000, 0.0018753100000000 ] - [ -0.0014805100000000, 0.0010386600000000, 0.0027302500000000 ] - [ -0.0012056300000000, -0.0000307400000000, 0.0020589300000000 ] - [ 0.0017122500000000, 0.0020037900000000, 0.0004366200000000 ] - [ -0.0024879500000000, 0.0001828800000000, 0.0025430800000000 ] - [ -0.0013314400000000, 0.0000617900000000, 0.0021104500000000 ] - [ -0.0012469900000000, 0.0000641700000000, 0.0020974300000000 ] - [ -0.0191049100000000, -0.0894226800000000, -0.0255505700000000 ] - [ -0.0088389100000000, -0.0012609600000000, -0.0026782900000000 ] - [ -0.0091795800000000, 0.0016985300000000, -0.0030662100000000 ] - [ -0.0092284900000000, 0.0014494300000000, -0.0030359600000000 ] - [ -0.0237365100000000, -0.0018539700000000, -0.0001129700000000 ] - [ -0.0236501500000000, -0.0019287800000000, -0.0003645100000000 ] - [ -0.0236490100000000, -0.0021285400000000, -0.0005155500000000 ] - [ -0.0236688300000000, -0.0019784900000000, -0.0003956200000000 ] - [ 0.0108277300000000, -0.0033866000000000, 0.0038546500000000 ] - [ 0.0084498600000000, -0.0045391000000000, 0.0042914500000000 ] - [ 0.0086653100000000, -0.0023050300000000, 0.0028596300000000 ] - [ 0.0092211900000000, -0.0018060600000000, 0.0031128100000000 ] - [ 0.0236095200000000, 0.0020448500000000, 0.0004742100000000 ] - [ 0.0235286600000000, 0.0020575900000000, 0.0005061400000000 ] - [ 0.0236062700000000, 0.0018385200000000, 0.0000802400000000 ] - [ 0.0236233800000000, 0.0020571100000000, 0.0003385700000000 ] - [ 0.0089552800000000, 0.0024049800000000, 0.0030422100000000 ] - [ 0.0091806300000000, 0.0021509100000000, 0.0028397600000000 ] - [ 0.0092309500000000, 0.0018173100000000, 0.0030171500000000 ] - [ 0.0091848400000000, 0.0018650600000000, 0.0030173600000000 ] - [ -0.0092268400000000, -0.0015279100000000, -0.0029582100000000 ] - [ -0.0091791800000000, -0.0014985800000000, -0.0031106600000000 ] - [ -0.0090854500000000, -0.0015283200000000, -0.0029895200000000 ] - [ -0.0091393900000000, -0.0014898200000000, -0.0029607500000000 ] - [ -0.0205097000000000, -0.0025033700000000, -0.0103240300000000 ] - [ -0.0237249600000000, 0.0019178300000000, 0.0003760600000000 ] - [ -0.0236223000000000, 0.0019758100000000, -0.0005036900000000 ] - [ -0.0235212100000000, 0.0017712100000000, -0.0002018100000000 ] - [ 0.0184481900000000, -0.0046218100000000, 0.0037212500000000 ] - [ 0.0316546200000000, -0.0045837400000000, 0.0057371200000000 ] - [ 0.0235671900000000, -0.0020229500000000, 0.0003645400000000 ] - [ 0.0236568300000000, -0.0020280000000000, 0.0003614500000000 ] - [ 0.0014089300000000, 0.0029245700000000, -0.0001165300000000 ] - [ 0.0015112400000000, 0.0029994900000000, -0.0001323700000000 ] - [ 0.0013647100000000, 0.0031485100000000, -0.0001543500000000 ] - [ 0.0013900800000000, 0.0031441900000000, -0.0001554300000000 ] - [ 0.0109824900000000, 0.0332471600000000, 0.0406887500000000 ] - [ 0.0014081600000000, -0.0021618400000000, 0.0005531600000000 ] - [ 0.0014011200000000, -0.0032029300000000, -0.0002002600000000 ] - [ 0.0014019500000000, -0.0030672600000000, -0.0000605000000000 ] - [ 0.0219657800000000, 0.0066067500000000, -0.0079263300000000 ] - [ 0.0218688100000000, 0.0067225300000000, -0.0078276900000000 ] - [ 0.0217989100000000, 0.0069401700000000, -0.0077567400000000 ] - [ 0.0218277500000000, 0.0069194800000000, -0.0077379100000000 ] - [ -0.0077607300000000, -0.0099908600000000, 0.0003084900000000 ] - [ -0.0079730800000000, -0.0101316200000000, 0.0004957500000000 ] - [ -0.0078124800000000, -0.0096862400000000, 0.0006766300000000 ] - [ -0.0077342800000000, -0.0097538600000000, 0.0006666200000000 ] - [ 0.0077744500000000, 0.0094848300000000, -0.0007950600000000 ] - [ 0.0077549000000000, 0.0094372900000000, -0.0008858300000000 ] - [ 0.0077769900000000, 0.0098864900000000, -0.0005151900000000 ] - [ 0.0078059900000000, 0.0095934700000000, -0.0004900400000000 ] - [ -0.0090595300000000, 0.0091260200000000, 0.0026564500000000 ] - [ -0.0075324000000000, 0.0100607100000000, 0.0002738000000000 ] - [ -0.0077389000000000, 0.0096829900000000, 0.0006190800000000 ] - [ -0.0078367100000000, 0.0096874100000000, 0.0002461600000000 ] - [ -0.0021135200000000, 0.0036628700000000, -0.0001499000000000 ] - [ -0.0013387800000000, 0.0038991500000000, -0.0001741800000000 ] - [ -0.0011028100000000, 0.0038256600000000, 0.0008388700000000 ] - [ -0.0015698000000000, 0.0035416400000000, 0.0002355500000000 ] - [ 0.0012224600000000, 0.0037289100000000, -0.0000163400000000 ] - [ 0.0012846600000000, 0.0038597300000000, -0.0000933800000000 ] - [ 0.0012261500000000, 0.0039832600000000, -0.0001018900000000 ] - [ 0.0012282700000000, 0.0039846300000000, -0.0001226900000000 ] - [ 0.0123017800000000, -0.0098621600000000, -0.0015036400000000 ] - [ 0.0050216100000000, -0.0101516600000000, -0.0005587600000000 ] - [ 0.0078192900000000, -0.0096446700000000, -0.0006569300000000 ] - [ 0.0077299600000000, -0.0096315700000000, -0.0006249100000000 ] - [ 0.0005736500000000, -0.0028283400000000, -0.0010985700000000 ] - [ 0.0009721900000000, -0.0029608800000000, -0.0016471700000000 ] - [ 0.0012528600000000, -0.0039733500000000, 0.0000262300000000 ] - [ 0.0011814700000000, -0.0039481100000000, -0.0000096500000000 ] - [ -0.0013544900000000, -0.0041663800000000, 0.0000339500000000 ] - [ -0.0012477000000000, -0.0041413600000000, 0.0000029000000000 ] - [ -0.0012663700000000, -0.0041121200000000, -0.0000254400000000 ] - [ -0.0013155300000000, -0.0041474700000000, -0.0000189700000000 ] - [ -0.0266027100000000, 0.0418602600000000, -0.0057364600000000 ] - [ -0.0015109200000000, 0.0048484600000000, -0.0005642500000000 ] - [ -0.0012525700000000, 0.0040722300000000, 0.0000914300000000 ] - [ -0.0012774400000000, 0.0041245500000000, -0.0000183400000000 ] - [ -0.0217133900000000, -0.0071967200000000, 0.0076616900000000 ] - [ -0.0217151000000000, -0.0070401200000000, 0.0077131400000000 ] - [ -0.0217841300000000, -0.0070640200000000, 0.0078534900000000 ] - [ -0.0217016500000000, -0.0070199500000000, 0.0078609900000000 ] - [ -0.0074628500000000, 0.0305206200000000, -0.0068295300000000 ] - [ -0.0203220100000000, 0.0081751600000000, 0.0071021400000000 ] - [ -0.0217881300000000, 0.0069996000000000, 0.0077897500000000 ] - [ -0.0216713200000000, 0.0070264500000000, 0.0077983200000000 ] - [ -0.0013478500000000, -0.0039453400000000, 0.0005340500000000 ] - [ -0.0012743100000000, -0.0036415100000000, 0.0004633100000000 ] - [ -0.0014417200000000, -0.0032857000000000, 0.0002899000000000 ] - [ -0.0014188600000000, -0.0032869800000000, 0.0002746600000000 ] - [ 0.0217635600000000, -0.0065015800000000, -0.0080034000000000 ] - [ 0.0247546900000000, -0.0064083000000000, -0.0047924700000000 ] - [ 0.0220347000000000, -0.0066862400000000, -0.0082495200000000 ] - [ 0.0217552300000000, -0.0069326400000000, -0.0077144400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022468200000000, 0.0002226600000000, 0.0049918800000000 ] - [ 0.0021262800000000, 0.0005097800000000, 0.0052188400000000 ] - [ 0.0021650400000000, 0.0008757200000000, 0.0054566600000000 ] - [ 0.0021659300000000, 0.0008696100000000, 0.0054766800000000 ] - [ 0.0011280200000000, -0.0026616500000000, -0.0054310100000000 ] - [ 0.0013484100000000, -0.0001398700000000, -0.0026288100000000 ] - [ 0.0013067100000000, 0.0000137400000000, -0.0020569900000000 ] - [ 0.0013015800000000, 0.0000458300000000, -0.0020833400000000 ] - [ 0.0012996200000000, -0.0007968300000000, -0.0013732500000000 ] - [ 0.0016017400000000, -0.0002770100000000, -0.0015533600000000 ] - [ 0.0012940500000000, 0.0000319900000000, -0.0021620000000000 ] - [ 0.0012905500000000, 0.0000592400000000, -0.0021673900000000 ] - [ 0.0021785300000000, -0.0008487800000000, 0.0052642900000000 ] - [ 0.0022187500000000, -0.0003593200000000, 0.0055707100000000 ] - [ 0.0025292000000000, 0.0004209500000000, 0.0059969600000000 ] - [ 0.0020992800000000, -0.0007980600000000, 0.0059148400000000 ] - [ -0.0010077000000000, 0.0015421300000000, -0.0059126200000000 ] - [ -0.0034510100000000, 0.0012757900000000, -0.0051316200000000 ] - [ -0.0023402100000000, 0.0009604500000000, -0.0052243000000000 ] - [ -0.0018909800000000, 0.0008732900000000, -0.0051850600000000 ] - [ -0.0021357400000000, -0.0015450800000000, -0.0054428300000000 ] - [ -0.0021361000000000, -0.0009097700000000, -0.0054570500000000 ] - [ -0.0021585200000000, -0.0009146500000000, -0.0053538300000000 ] - [ -0.0021483300000000, -0.0009741700000000, -0.0053503800000000 ] - [ -0.0013761500000000, -0.0000715900000000, 0.0021390500000000 ] - [ -0.0012044600000000, -0.0003892800000000, 0.0023951500000000 ] - [ -0.0011198200000000, -0.0010911100000000, 0.0015430200000000 ] - [ -0.0013923300000000, -0.0000284700000000, 0.0022121700000000 ] - [ -0.0043369700000000, -0.0019681100000000, 0.0038526700000000 ] - [ -0.0001213900000000, -0.0001325300000000, 0.0017291300000000 ] - [ -0.0012666700000000, -0.0000060300000000, 0.0021606300000000 ] - [ -0.0013507800000000, -0.0000080800000000, 0.0021740300000000 ] - [ -0.0005059100000000, 0.0938923700000000, 0.0204435300000000 ] - [ -0.0095076000000000, 0.0046844300000000, -0.0033536100000000 ] - [ -0.0091695100000000, 0.0017527900000000, -0.0029506800000000 ] - [ -0.0091148800000000, 0.0019965600000000, -0.0029885200000000 ] - [ -0.0235251700000000, -0.0021644200000000, -0.0007486800000000 ] - [ -0.0236067500000000, -0.0020895000000000, -0.0004937900000000 ] - [ -0.0236103700000000, -0.0018910600000000, -0.0003439900000000 ] - [ -0.0235916000000000, -0.0020466700000000, -0.0004650800000000 ] - [ 0.0075358900000000, -0.0000748300000000, 0.0021724100000000 ] - [ 0.0098887100000000, 0.0010885100000000, 0.0017381100000000 ] - [ 0.0096821200000000, -0.0011478900000000, 0.0031565400000000 ] - [ 0.0091257100000000, -0.0016484100000000, 0.0029037700000000 ] - [ 0.0236475900000000, 0.0019706300000000, 0.0003858400000000 ] - [ 0.0237322200000000, 0.0019652400000000, 0.0003542000000000 ] - [ 0.0236522200000000, 0.0021729400000000, 0.0007728500000000 ] - [ 0.0236345400000000, 0.0019612800000000, 0.0005182000000000 ] - [ 0.0093922000000000, 0.0010439900000000, 0.0029862100000000 ] - [ 0.0091635200000000, 0.0012989700000000, 0.0031813000000000 ] - [ 0.0091207800000000, 0.0016355100000000, 0.0029919000000000 ] - [ 0.0091690300000000, 0.0015878300000000, 0.0029788400000000 ] - [ -0.0091189300000000, -0.0019203000000000, -0.0030563500000000 ] - [ -0.0091788900000000, -0.0019629500000000, -0.0028839800000000 ] - [ -0.0092614400000000, -0.0019219700000000, -0.0030265500000000 ] - [ -0.0092051100000000, -0.0019563900000000, -0.0030636800000000 ] - [ -0.0267894700000000, 0.0065496700000000, 0.0094876000000000 ] - [ -0.0235319400000000, 0.0020906100000000, -0.0012279100000000 ] - [ -0.0236368300000000, 0.0020426100000000, -0.0003592800000000 ] - [ -0.0237370100000000, 0.0022365000000000, -0.0006553500000000 ] - [ 0.0287294200000000, 0.0005444600000000, -0.0028270700000000 ] - [ 0.0155880400000000, 0.0006120000000000, -0.0048733900000000 ] - [ 0.0236947200000000, -0.0020015300000000, 0.0004995700000000 ] - [ 0.0236013000000000, -0.0019916700000000, 0.0004967400000000 ] - [ 0.0014116500000000, 0.0035631100000000, -0.0003836900000000 ] - [ 0.0013096100000000, 0.0034902100000000, -0.0003675800000000 ] - [ 0.0014544300000000, 0.0033427200000000, -0.0003493200000000 ] - [ 0.0014293500000000, 0.0033466900000000, -0.0003458400000000 ] - [ -0.0085058500000000, -0.0402284800000000, -0.0423380200000000 ] - [ 0.0014145600000000, -0.0043250500000000, -0.0010496200000000 ] - [ 0.0014182500000000, -0.0032910100000000, -0.0003021900000000 ] - [ 0.0014172900000000, -0.0034263700000000, -0.0004416700000000 ] - [ 0.0216023300000000, 0.0073200600000000, -0.0076009300000000 ] - [ 0.0217009100000000, 0.0072036100000000, -0.0077009600000000 ] - [ 0.0217676400000000, 0.0069878700000000, -0.0077697400000000 ] - [ 0.0217401600000000, 0.0070039200000000, -0.0077903200000000 ] - [ -0.0077878900000000, -0.0093603900000000, 0.0009793000000000 ] - [ -0.0075787800000000, -0.0092169400000000, 0.0007906100000000 ] - [ -0.0077389600000000, -0.0096627400000000, 0.0006090000000000 ] - [ -0.0078184200000000, -0.0095945100000000, 0.0006195100000000 ] - [ 0.0077804000000000, 0.0098601700000000, -0.0004929600000000 ] - [ 0.0077976100000000, 0.0099080100000000, -0.0004011700000000 ] - [ 0.0077737200000000, 0.0094591500000000, -0.0007706500000000 ] - [ 0.0077489600000000, 0.0097513600000000, -0.0007957500000000 ] - [ -0.0064903400000000, 0.0102219400000000, -0.0013791500000000 ] - [ -0.0080191000000000, 0.0092874600000000, 0.0010099500000000 ] - [ -0.0078107300000000, 0.0096652000000000, 0.0006663100000000 ] - [ -0.0077163900000000, 0.0096618300000000, 0.0010362500000000 ] - [ -0.0007085900000000, 0.0028355400000000, 0.0006547900000000 ] - [ -0.0014773500000000, 0.0025934700000000, 0.0006770700000000 ] - [ -0.0017170900000000, 0.0026650500000000, -0.0003364100000000 ] - [ -0.0012471000000000, 0.0029533500000000, 0.0002691000000000 ] - [ 0.0012628900000000, 0.0043237000000000, -0.0000718900000000 ] - [ 0.0012065100000000, 0.0041960800000000, 0.0000041100000000 ] - [ 0.0012616600000000, 0.0040719600000000, 0.0000108300000000 ] - [ 0.0012630400000000, 0.0040752300000000, 0.0000337700000000 ] - [ 0.0033188300000000, -0.0094799600000000, 0.0002070800000000 ] - [ 0.0105727400000000, -0.0092116200000000, -0.0007212100000000 ] - [ 0.0077346200000000, -0.0097022100000000, -0.0006307600000000 ] - [ 0.0078237900000000, -0.0097163300000000, -0.0006619300000000 ] - [ 0.0019112700000000, -0.0052195000000000, 0.0009938100000000 ] - [ 0.0015217000000000, -0.0051025100000000, 0.0015536600000000 ] - [ 0.0012361100000000, -0.0040849100000000, -0.0001139800000000 ] - [ 0.0013074700000000, -0.0041105900000000, -0.0000782400000000 ] - [ -0.0011350400000000, -0.0038957300000000, 0.0000548700000000 ] - [ -0.0012391900000000, -0.0039172700000000, 0.0000862900000000 ] - [ -0.0012200100000000, -0.0039485900000000, 0.0001121400000000 ] - [ -0.0011731300000000, -0.0039129400000000, 0.0001071500000000 ] - [ 0.0250235200000000, -0.0346965900000000, 0.0063253600000000 ] - [ -0.0009701200000000, 0.0032082600000000, 0.0006494700000000 ] - [ -0.0012346300000000, 0.0039848900000000, -0.0000010400000000 ] - [ -0.0012106700000000, 0.0039332800000000, 0.0001062200000000 ] - [ -0.0218535600000000, -0.0067314000000000, 0.0078657400000000 ] - [ -0.0218494200000000, -0.0068899500000000, 0.0078130600000000 ] - [ -0.0217803900000000, -0.0068656200000000, 0.0076719400000000 ] - [ -0.0218646400000000, -0.0069101800000000, 0.0076667600000000 ] - [ -0.0354732800000000, -0.0161097300000000, 0.0220234600000000 ] - [ -0.0232165200000000, 0.0057786100000000, 0.0084147800000000 ] - [ -0.0217773800000000, 0.0069281800000000, 0.0077374400000000 ] - [ -0.0218964200000000, 0.0069015600000000, 0.0077281900000000 ] - [ -0.0014742500000000, -0.0025487600000000, -0.0000339600000000 ] - [ -0.0015407700000000, -0.0028551300000000, 0.0000389300000000 ] - [ -0.0013758900000000, -0.0032098400000000, 0.0002142500000000 ] - [ -0.0014018600000000, -0.0032028000000000, 0.0002215100000000 ] - [ 0.0217984000000000, -0.0074255900000000, -0.0075245100000000 ] - [ 0.0188190000000000, -0.0075245600000000, -0.0107396700000000 ] - [ 0.0215333400000000, -0.0072394900000000, -0.0072784700000000 ] - [ 0.0218120800000000, -0.0069952600000000, -0.0078136500000000 ]- atom: 33 displacement: [ -0.0039971245787133, 0.0000000000000000, 0.0091664057897437 ] forces: - [ 0.0022113200000000, 0.0010217200000000, 0.0053651200000000 ] - [ 0.0019974800000000, 0.0007694700000000, 0.0053220300000000 ] - [ 0.0021540500000000, 0.0008512100000000, 0.0054638600000000 ] - [ 0.0021700300000000, 0.0008551100000000, 0.0054599700000000 ] - [ 0.0020490100000000, 0.0025620100000000, -0.0013156200000000 ] - [ 0.0012378200000000, 0.0000078100000000, -0.0020769400000000 ] - [ 0.0012883800000000, -0.0000540500000000, -0.0020810700000000 ] - [ 0.0013148900000000, -0.0000643200000000, -0.0020339600000000 ] - [ 0.0010503100000000, 0.0000092500000000, -0.0018414400000000 ] - [ 0.0012929900000000, 0.0000800800000000, -0.0023084100000000 ] - [ 0.0012916700000000, 0.0000915100000000, -0.0020433500000000 ] - [ 0.0013069700000000, 0.0000028200000000, -0.0020977400000000 ] - [ 0.0020386400000000, -0.0008553100000000, 0.0055278000000000 ] - [ 0.0023350900000000, -0.0007165400000000, 0.0055955200000000 ] - [ 0.0022522200000000, -0.0018938300000000, 0.0069363500000000 ] - [ 0.0021843500000000, -0.0009663900000000, 0.0053506000000000 ] - [ -0.0033802100000000, 0.0013728300000000, -0.0048590800000000 ] - [ -0.0013459700000000, 0.0005556600000000, -0.0055204900000000 ] - [ -0.0021858200000000, 0.0008346800000000, -0.0052352900000000 ] - [ -0.0021199600000000, 0.0009180500000000, -0.0052742900000000 ] - [ -0.0022796800000000, -0.0011702900000000, -0.0054577900000000 ] - [ -0.0020905500000000, -0.0009420800000000, -0.0054631700000000 ] - [ -0.0021638300000000, -0.0008410100000000, -0.0053551100000000 ] - [ -0.0021669900000000, -0.0008367000000000, -0.0053259800000000 ] - [ -0.0012950600000000, -0.0000699300000000, 0.0022121000000000 ] - [ -0.0012948100000000, -0.0001134700000000, 0.0022889100000000 ] - [ -0.0016140400000000, 0.0005404900000000, 0.0030206000000000 ] - [ -0.0012093200000000, 0.0000830500000000, 0.0021411900000000 ] - [ -0.0028340800000000, -0.0021578200000000, 0.0016096700000000 ] - [ -0.0005208000000000, -0.0000310700000000, 0.0020243200000000 ] - [ -0.0012904300000000, 0.0000500800000000, 0.0021997300000000 ] - [ -0.0012853200000000, 0.0000529500000000, 0.0022156100000000 ] - [ 0.0191395100000000, -0.0153455800000000, -0.0988654200000000 ] - [ -0.0096290100000000, 0.0019036500000000, -0.0035941200000000 ] - [ -0.0090969400000000, 0.0016728600000000, -0.0029184600000000 ] - [ -0.0090689800000000, 0.0017297100000000, -0.0028840300000000 ] - [ -0.0234797300000000, -0.0018493100000000, -0.0001552500000000 ] - [ -0.0234271100000000, -0.0019241300000000, -0.0003262400000000 ] - [ -0.0236117400000000, -0.0019532900000000, -0.0003436800000000 ] - [ -0.0236432600000000, -0.0020073600000000, -0.0003440500000000 ] - [ 0.0079713600000000, -0.0016086400000000, 0.0037201000000000 ] - [ 0.0092037100000000, -0.0002731800000000, 0.0025738700000000 ] - [ 0.0092756800000000, -0.0016591800000000, 0.0032310700000000 ] - [ 0.0092882100000000, -0.0016485900000000, 0.0033216800000000 ] - [ 0.0235964400000000, 0.0020194200000000, 0.0005072000000000 ] - [ 0.0236480200000000, 0.0020081200000000, 0.0004786600000000 ] - [ 0.0236474700000000, 0.0019008400000000, 0.0003786600000000 ] - [ 0.0236406400000000, 0.0020268100000000, 0.0003341000000000 ] - [ 0.0088318300000000, 0.0016123700000000, 0.0033522800000000 ] - [ 0.0092905100000000, 0.0018846700000000, 0.0029410100000000 ] - [ 0.0092038700000000, 0.0017388700000000, 0.0030536900000000 ] - [ 0.0092041900000000, 0.0017073700000000, 0.0030577100000000 ] - [ -0.0091600900000000, -0.0017048100000000, -0.0029693200000000 ] - [ -0.0091189800000000, -0.0017577600000000, -0.0029086800000000 ] - [ -0.0092511000000000, -0.0017927300000000, -0.0030045800000000 ] - [ -0.0090460900000000, -0.0016192400000000, -0.0028708900000000 ] - [ -0.0213007200000000, -0.0010830600000000, 0.0039951500000000 ] - [ -0.0238113800000000, 0.0021231000000000, -0.0007092400000000 ] - [ -0.0235947200000000, 0.0019117100000000, -0.0002897800000000 ] - [ -0.0237561800000000, 0.0019406100000000, -0.0002277800000000 ] - [ 0.0206637100000000, -0.0007236800000000, -0.0002396500000000 ] - [ 0.0178792200000000, -0.0011622200000000, 0.0008624900000000 ] - [ 0.0236234100000000, -0.0020129200000000, 0.0005775000000000 ] - [ 0.0235976900000000, -0.0020213700000000, 0.0005934800000000 ] - [ 0.0014274400000000, 0.0032939800000000, -0.0002842100000000 ] - [ 0.0013550100000000, 0.0033892900000000, -0.0004018800000000 ] - [ 0.0014595200000000, 0.0032414800000000, -0.0002892200000000 ] - [ 0.0013839600000000, 0.0032466900000000, -0.0003113300000000 ] - [ 0.0094659500000000, 0.0326182400000000, 0.0611121100000000 ] - [ 0.0013528600000000, -0.0031161900000000, 0.0003245600000000 ] - [ 0.0013900100000000, -0.0032968000000000, -0.0003902500000000 ] - [ 0.0013758200000000, -0.0033168800000000, -0.0004238100000000 ] - [ 0.0217643300000000, 0.0067068300000000, -0.0078880200000000 ] - [ 0.0218149600000000, 0.0069637000000000, -0.0077017000000000 ] - [ 0.0217717800000000, 0.0069538100000000, -0.0078073700000000 ] - [ 0.0217650100000000, 0.0069573100000000, -0.0078050400000000 ] - [ -0.0078672400000000, -0.0097770400000000, 0.0006430300000000 ] - [ -0.0079459000000000, -0.0099318000000000, 0.0008084800000000 ] - [ -0.0077651500000000, -0.0097101500000000, 0.0005791200000000 ] - [ -0.0077699500000000, -0.0096989800000000, 0.0005736600000000 ] - [ 0.0078098700000000, 0.0096094200000000, -0.0006736000000000 ] - [ 0.0077191800000000, 0.0096724400000000, -0.0006351000000000 ] - [ 0.0077642700000000, 0.0098875200000000, -0.0006937500000000 ] - [ 0.0077620600000000, 0.0096534400000000, -0.0006226500000000 ] - [ -0.0083195500000000, 0.0105018600000000, 0.0012588300000000 ] - [ -0.0077448700000000, 0.0094768900000000, 0.0007154100000000 ] - [ -0.0077107000000000, 0.0097205800000000, 0.0004590200000000 ] - [ -0.0076996400000000, 0.0097840800000000, 0.0004390800000000 ] - [ -0.0009024500000000, 0.0029199200000000, -0.0000849300000000 ] - [ -0.0011698800000000, 0.0030362400000000, 0.0004978300000000 ] - [ -0.0012607200000000, 0.0033394400000000, 0.0000058200000000 ] - [ -0.0015858400000000, 0.0032737600000000, -0.0001224600000000 ] - [ 0.0012637000000000, 0.0040939800000000, -0.0000505100000000 ] - [ 0.0012020000000000, 0.0040348400000000, 0.0000665100000000 ] - [ 0.0012425000000000, 0.0040198800000000, -0.0001088600000000 ] - [ 0.0012328500000000, 0.0040228400000000, -0.0000852200000000 ] - [ 0.0090421800000000, -0.0115377900000000, 0.0019737200000000 ] - [ 0.0077085800000000, -0.0097821700000000, -0.0023044200000000 ] - [ 0.0078021700000000, -0.0096229100000000, -0.0007238000000000 ] - [ 0.0077880100000000, -0.0096166600000000, -0.0007684300000000 ] - [ 0.0018321700000000, -0.0043760000000000, 0.0002749000000000 ] - [ 0.0014766300000000, -0.0047233600000000, 0.0009168700000000 ] - [ 0.0012268800000000, -0.0040327900000000, -0.0002060200000000 ] - [ 0.0012001000000000, -0.0040002800000000, -0.0002363500000000 ] - [ -0.0012607100000000, -0.0040425400000000, -0.0000492600000000 ] - [ -0.0012449400000000, -0.0040149500000000, -0.0000221800000000 ] - [ -0.0012062900000000, -0.0040125800000000, 0.0001029200000000 ] - [ -0.0013501200000000, -0.0041229600000000, -0.0000652500000000 ] - [ -0.0069522700000000, 0.0069285200000000, 0.0025882200000000 ] - [ -0.0010876600000000, 0.0039558600000000, 0.0002612600000000 ] - [ -0.0012719300000000, 0.0040711500000000, -0.0001127300000000 ] - [ -0.0012385900000000, 0.0040289900000000, -0.0001170000000000 ] - [ -0.0217644100000000, -0.0069812500000000, 0.0077254500000000 ] - [ -0.0218131000000000, -0.0069527200000000, 0.0077428400000000 ] - [ -0.0217412700000000, -0.0069373500000000, 0.0077472600000000 ] - [ -0.0217937600000000, -0.0069760500000000, 0.0077563000000000 ] - [ -0.0447484400000000, -0.0124262600000000, 0.0286878300000000 ] - [ -0.0219922100000000, 0.0062999700000000, 0.0079553000000000 ] - [ -0.0218122500000000, 0.0070017300000000, 0.0076540300000000 ] - [ -0.0218278100000000, 0.0069748800000000, 0.0077001900000000 ] - [ -0.0014285800000000, -0.0030090300000000, 0.0002091000000000 ] - [ -0.0014279200000000, -0.0034091300000000, 0.0003519100000000 ] - [ -0.0014076000000000, -0.0032144900000000, 0.0001616300000000 ] - [ -0.0014176100000000, -0.0032059400000000, 0.0001699600000000 ] - [ 0.0218917500000000, -0.0070554300000000, -0.0077895100000000 ] - [ 0.0211452900000000, -0.0067436900000000, -0.0079930800000000 ] - [ 0.0216237000000000, -0.0070738100000000, -0.0076164800000000 ] - [ 0.0216610100000000, -0.0069406000000000, -0.0078498200000000 ]- atom: 33 displacement: [ 0.0039971245787133, 0.0000000000000000, -0.0091664057897437 ] forces: - [ 0.0021186800000000, 0.0007159400000000, 0.0054347400000000 ] - [ 0.0023324800000000, 0.0009697000000000, 0.0054789900000000 ] - [ 0.0021759100000000, 0.0008878200000000, 0.0053378400000000 ] - [ 0.0021597500000000, 0.0008839300000000, 0.0053416800000000 ] - [ 0.0005616700000000, -0.0025949200000000, -0.0029549600000000 ] - [ 0.0013610800000000, -0.0000615700000000, -0.0021961800000000 ] - [ 0.0013115700000000, -0.0000000600000000, -0.0021910300000000 ] - [ 0.0012862400000000, 0.0000100600000000, -0.0022389800000000 ] - [ 0.0015528800000000, 0.0000424400000000, -0.0024290700000000 ] - [ 0.0013078600000000, -0.0000258300000000, -0.0019634900000000 ] - [ 0.0013090800000000, -0.0000372100000000, -0.0022285600000000 ] - [ 0.0012935100000000, 0.0000502100000000, -0.0021746100000000 ] - [ 0.0022897400000000, -0.0008843200000000, 0.0052750200000000 ] - [ 0.0019960800000000, -0.0010248300000000, 0.0052052600000000 ] - [ 0.0020747900000000, 0.0001654300000000, 0.0038453000000000 ] - [ 0.0021450000000000, -0.0007731700000000, 0.0054512400000000 ] - [ -0.0009255300000000, 0.0003543700000000, -0.0059551200000000 ] - [ -0.0029821900000000, 0.0011799800000000, -0.0052880400000000 ] - [ -0.0021399800000000, 0.0009030500000000, -0.0055670200000000 ] - [ -0.0022080600000000, 0.0008214000000000, -0.0055298700000000 ] - [ -0.0020436300000000, -0.0005655900000000, -0.0053472000000000 ] - [ -0.0022359900000000, -0.0007984600000000, -0.0053406800000000 ] - [ -0.0021621200000000, -0.0008996500000000, -0.0054478400000000 ] - [ -0.0021588500000000, -0.0009038700000000, -0.0054766700000000 ] - [ -0.0013015800000000, 0.0000142700000000, 0.0020596300000000 ] - [ -0.0013017900000000, 0.0000599300000000, 0.0019808500000000 ] - [ -0.0009847900000000, -0.0005974400000000, 0.0012473700000000 ] - [ -0.0013884200000000, -0.0001380200000000, 0.0021297500000000 ] - [ 0.0002315100000000, 0.0021906100000000, 0.0026615700000000 ] - [ -0.0020842300000000, 0.0000847600000000, 0.0022482600000000 ] - [ -0.0013063900000000, 0.0000022500000000, 0.0020713200000000 ] - [ -0.0013115800000000, -0.0000005400000000, 0.0020554600000000 ] - [ -0.0376844600000000, 0.0193814600000000, 0.0944734700000000 ] - [ -0.0087238900000000, 0.0015497700000000, -0.0024178300000000 ] - [ -0.0092463000000000, 0.0017811300000000, -0.0030948900000000 ] - [ -0.0092791100000000, 0.0017294900000000, -0.0031248600000000 ] - [ -0.0237800700000000, -0.0021775300000000, -0.0007066900000000 ] - [ -0.0238287500000000, -0.0021043400000000, -0.0005399300000000 ] - [ -0.0236461600000000, -0.0020777400000000, -0.0005208500000000 ] - [ -0.0236146800000000, -0.0020292400000000, -0.0005178100000000 ] - [ 0.0103510600000000, -0.0018409200000000, 0.0023250200000000 ] - [ 0.0091346800000000, -0.0031931700000000, 0.0034435900000000 ] - [ 0.0090717300000000, -0.0017981800000000, 0.0027798100000000 ] - [ 0.0090590200000000, -0.0018084900000000, 0.0026920900000000 ] - [ 0.0236656000000000, 0.0020010900000000, 0.0003539400000000 ] - [ 0.0236103600000000, 0.0020254500000000, 0.0003827200000000 ] - [ 0.0236155200000000, 0.0021292000000000, 0.0004830900000000 ] - [ 0.0236205300000000, 0.0020135000000000, 0.0005258500000000 ] - [ 0.0095163700000000, 0.0018408100000000, 0.0026570000000000 ] - [ 0.0090534000000000, 0.0015689100000000, 0.0030689200000000 ] - [ 0.0091418700000000, 0.0017151900000000, 0.0029570400000000 ] - [ 0.0091354100000000, 0.0017425900000000, 0.0029577600000000 ] - [ -0.0091804300000000, -0.0017480100000000, -0.0030454900000000 ] - [ -0.0092227100000000, -0.0016946400000000, -0.0031104600000000 ] - [ -0.0090883100000000, -0.0016563000000000, -0.0030057100000000 ] - [ -0.0092962900000000, -0.0018345300000000, -0.0031408000000000 ] - [ -0.0259111600000000, 0.0050723400000000, -0.0048812800000000 ] - [ -0.0234507900000000, 0.0018913400000000, -0.0001544000000000 ] - [ -0.0236682000000000, 0.0021187000000000, -0.0005674500000000 ] - [ -0.0235060300000000, 0.0020813300000000, -0.0006334300000000 ] - [ 0.0266335200000000, -0.0032627500000000, 0.0010814600000000 ] - [ 0.0293892200000000, -0.0028459100000000, -0.0000467900000000 ] - [ 0.0236423400000000, -0.0020224900000000, 0.0002845700000000 ] - [ 0.0236684400000000, -0.0020015900000000, 0.0002638900000000 ] - [ 0.0013930900000000, 0.0032027700000000, -0.0002233600000000 ] - [ 0.0014675100000000, 0.0031057700000000, -0.0001035600000000 ] - [ 0.0013624000000000, 0.0032550800000000, -0.0002197900000000 ] - [ 0.0014381800000000, 0.0032493600000000, -0.0001953000000000 ] - [ -0.0072799800000000, -0.0402805300000000, -0.0629430000000000 ] - [ 0.0014677300000000, -0.0033846200000000, -0.0008347700000000 ] - [ 0.0014313100000000, -0.0032013700000000, -0.0001174100000000 ] - [ 0.0014446900000000, -0.0031817100000000, -0.0000837300000000 ] - [ 0.0218066800000000, 0.0072250800000000, -0.0076394900000000 ] - [ 0.0217572600000000, 0.0069661600000000, -0.0078267700000000 ] - [ 0.0218007400000000, 0.0069756100000000, -0.0077208200000000 ] - [ 0.0218070400000000, 0.0069723700000000, -0.0077224200000000 ] - [ -0.0076874000000000, -0.0095624500000000, 0.0006509900000000 ] - [ -0.0076031800000000, -0.0094129200000000, 0.0004802600000000 ] - [ -0.0077856600000000, -0.0096356900000000, 0.0007097100000000 ] - [ -0.0077796700000000, -0.0096477900000000, 0.0007145300000000 ] - [ 0.0077440700000000, 0.0097358300000000, -0.0006159400000000 ] - [ 0.0078342000000000, 0.0096726200000000, -0.0006548100000000 ] - [ 0.0077882600000000, 0.0094567800000000, -0.0005961600000000 ] - [ 0.0077919100000000, 0.0096909700000000, -0.0006682200000000 ] - [ -0.0072391200000000, 0.0088478200000000, 0.0000276100000000 ] - [ -0.0078013400000000, 0.0098694900000000, 0.0005732800000000 ] - [ -0.0078389700000000, 0.0096249300000000, 0.0008294200000000 ] - [ -0.0078519600000000, 0.0095627200000000, 0.0008473900000000 ] - [ -0.0019111000000000, 0.0035755200000000, 0.0005859100000000 ] - [ -0.0016477700000000, 0.0034638800000000, 0.0000048700000000 ] - [ -0.0015588500000000, 0.0031560800000000, 0.0005035200000000 ] - [ -0.0012302400000000, 0.0032230400000000, 0.0006299500000000 ] - [ 0.0012233900000000, 0.0039581500000000, -0.0000370000000000 ] - [ 0.0012881800000000, 0.0040188300000000, -0.0001535400000000 ] - [ 0.0012474400000000, 0.0040345200000000, 0.0000212500000000 ] - [ 0.0012574400000000, 0.0040316900000000, -0.0000022000000000 ] - [ 0.0064743300000000, -0.0077961000000000, -0.0032496000000000 ] - [ 0.0078917200000000, -0.0095512700000000, 0.0010160700000000 ] - [ 0.0077521100000000, -0.0097232500000000, -0.0005664600000000 ] - [ 0.0077654000000000, -0.0097303800000000, -0.0005217100000000 ] - [ 0.0006619700000000, -0.0036872200000000, -0.0003644200000000 ] - [ 0.0010063200000000, -0.0033247300000000, -0.0010128500000000 ] - [ 0.0012624900000000, -0.0040218500000000, 0.0001196200000000 ] - [ 0.0012893300000000, -0.0040545800000000, 0.0001492500000000 ] - [ -0.0012253400000000, -0.0040125600000000, 0.0001341700000000 ] - [ -0.0012403200000000, -0.0040406000000000, 0.0001084400000000 ] - [ -0.0012780900000000, -0.0040431200000000, -0.0000185300000000 ] - [ -0.0011363000000000, -0.0039329800000000, 0.0001502300000000 ] - [ 0.0043615000000000, 0.0011957700000000, -0.0025021000000000 ] - [ -0.0013949800000000, 0.0040964000000000, -0.0001749500000000 ] - [ -0.0012135900000000, 0.0039819800000000, 0.0001975500000000 ] - [ -0.0012458800000000, 0.0040236600000000, 0.0002023200000000 ] - [ -0.0218033800000000, -0.0069503300000000, 0.0078020100000000 ] - [ -0.0217537500000000, -0.0069788500000000, 0.0077839300000000 ] - [ -0.0218263900000000, -0.0069940500000000, 0.0077782400000000 ] - [ -0.0217747000000000, -0.0069549200000000, 0.0077701000000000 ] - [ 0.0018083200000000, 0.0269111400000000, -0.0133058000000000 ] - [ -0.0215799200000000, 0.0076227100000000, 0.0075739100000000 ] - [ -0.0217552800000000, 0.0069285100000000, 0.0078721200000000 ] - [ -0.0217396300000000, 0.0069563700000000, 0.0078260800000000 ] - [ -0.0013883700000000, -0.0034911600000000, 0.0002987800000000 ] - [ -0.0013899900000000, -0.0030889000000000, 0.0001538500000000 ] - [ -0.0014101700000000, -0.0032836700000000, 0.0003439200000000 ] - [ -0.0014002100000000, -0.0032919400000000, 0.0003352400000000 ] - [ 0.0216819400000000, -0.0068798700000000, -0.0077409000000000 ] - [ 0.0224489400000000, -0.0071817500000000, -0.0075105000000000 ] - [ 0.0219494800000000, -0.0068562300000000, -0.0079070000000000 ] - [ 0.0219117600000000, -0.0069913400000000, -0.0076779300000000 ]- atom: 37 displacement: [ 0.0099999842208327, 0.0000000000000000, 0.0000177646586516 ] forces: - [ 0.0031105100000000, 0.0009683900000000, 0.0051480300000000 ] - [ 0.0005885000000000, -0.0001456800000000, 0.0061909400000000 ] - [ 0.0021543600000000, 0.0007105300000000, 0.0053203600000000 ] - [ 0.0022379400000000, 0.0008744300000000, 0.0053466600000000 ] - [ 0.0013283800000000, 0.0001445800000000, -0.0023892700000000 ] - [ 0.0012304400000000, -0.0004244200000000, -0.0018776200000000 ] - [ 0.0012385800000000, -0.0001232200000000, -0.0021742500000000 ] - [ 0.0013519000000000, -0.0000240100000000, -0.0021023600000000 ] - [ 0.0008204500000000, 0.0005379300000000, -0.0017021700000000 ] - [ 0.0022174500000000, -0.0003501700000000, -0.0024370000000000 ] - [ 0.0013295500000000, -0.0000041800000000, -0.0021663400000000 ] - [ 0.0012788600000000, -0.0000198700000000, -0.0021236900000000 ] - [ 0.0021980500000000, -0.0009022900000000, 0.0053933700000000 ] - [ 0.0021237100000000, -0.0009328900000000, 0.0053273200000000 ] - [ 0.0021441500000000, -0.0007699300000000, 0.0055268300000000 ] - [ 0.0021569000000000, -0.0011411300000000, 0.0053460800000000 ] - [ -0.0025326700000000, 0.0003128300000000, -0.0048917400000000 ] - [ -0.0020069600000000, 0.0009115200000000, -0.0053621200000000 ] - [ -0.0021487900000000, 0.0008788400000000, -0.0054575700000000 ] - [ -0.0021814400000000, 0.0008996700000000, -0.0054231800000000 ] - [ -0.0016204600000000, -0.0007867200000000, -0.0063664000000000 ] - [ -0.0013019200000000, -0.0004733600000000, -0.0041620200000000 ] - [ -0.0021873500000000, -0.0007046200000000, -0.0052578800000000 ] - [ -0.0022688600000000, -0.0008968800000000, -0.0052757900000000 ] - [ -0.0012473600000000, 0.0000183100000000, 0.0021461600000000 ] - [ -0.0013722000000000, 0.0000265800000000, 0.0020681800000000 ] - [ -0.0006273100000000, -0.0005908600000000, 0.0033234800000000 ] - [ -0.0008562300000000, 0.0005369600000000, 0.0011888300000000 ] - [ -0.0010956200000000, -0.0001002000000000, 0.0020194900000000 ] - [ -0.0026302500000000, 0.0005072800000000, 0.0021460900000000 ] - [ -0.0012530600000000, 0.0001657500000000, 0.0020985800000000 ] - [ -0.0012941800000000, 0.0000723600000000, 0.0021195200000000 ] - [ -0.0091654200000000, 0.0016274300000000, -0.0028348000000000 ] - [ -0.0090779200000000, 0.0016913500000000, -0.0027186600000000 ] - [ -0.0091892900000000, 0.0017253000000000, -0.0029425300000000 ] - [ -0.0091569000000000, 0.0017020100000000, -0.0029737600000000 ] - [ -0.1078795500000000, 0.0016222800000000, 0.0006838400000000 ] - [ -0.0210201900000000, -0.0017435200000000, 0.0000247300000000 ] - [ -0.0236654200000000, -0.0020323500000000, -0.0005324400000000 ] - [ -0.0236332700000000, -0.0020537500000000, -0.0004229100000000 ] - [ 0.0093233500000000, -0.0017501500000000, 0.0030204400000000 ] - [ 0.0090983700000000, -0.0018409900000000, 0.0029463700000000 ] - [ 0.0092991500000000, -0.0017680900000000, 0.0030498000000000 ] - [ 0.0092903200000000, -0.0017371600000000, 0.0030609600000000 ] - [ 0.0238337700000000, 0.0020961200000000, 0.0005189800000000 ] - [ 0.0234339100000000, 0.0020622500000000, 0.0003303100000000 ] - [ 0.0236507700000000, 0.0020500300000000, 0.0022626400000000 ] - [ 0.0237817000000000, 0.0023179800000000, -0.0017304200000000 ] - [ 0.0160997000000000, 0.0068365500000000, 0.0028229900000000 ] - [ 0.0168846400000000, -0.0063187700000000, 0.0001008000000000 ] - [ 0.0092414700000000, 0.0017991800000000, 0.0030127900000000 ] - [ 0.0091173900000000, 0.0016867500000000, 0.0029313200000000 ] - [ -0.0091041300000000, -0.0017253500000000, -0.0029252400000000 ] - [ -0.0089537700000000, -0.0018463700000000, -0.0030222000000000 ] - [ -0.0106106900000000, -0.0048285400000000, -0.0011192600000000 ] - [ -0.0084076000000000, -0.0016352100000000, -0.0028698900000000 ] - [ -0.0239366000000000, 0.0022365600000000, -0.0006702200000000 ] - [ -0.0235599700000000, 0.0020143000000000, -0.0003899600000000 ] - [ -0.0239426800000000, 0.0022108200000000, -0.0004113000000000 ] - [ -0.0235583600000000, 0.0019665700000000, -0.0003962300000000 ] - [ 0.0241456500000000, -0.0019876700000000, 0.0003561600000000 ] - [ 0.0232151700000000, -0.0021561100000000, 0.0004614000000000 ] - [ 0.0236048900000000, -0.0020423100000000, 0.0005226900000000 ] - [ 0.0236152200000000, -0.0019713100000000, 0.0003893100000000 ] - [ 0.0010699100000000, 0.0032206600000000, -0.0001884400000000 ] - [ 0.0015610200000000, 0.0032689600000000, -0.0007713100000000 ] - [ 0.0031725800000000, 0.0042179600000000, 0.0017746700000000 ] - [ 0.0011419500000000, 0.0032250600000000, -0.0001619200000000 ] - [ 0.0013980500000000, -0.0031701100000000, -0.0001186700000000 ] - [ 0.0013900300000000, -0.0035052300000000, -0.0005284600000000 ] - [ 0.0014006400000000, -0.0032574100000000, -0.0002496200000000 ] - [ 0.0013932100000000, -0.0032411300000000, -0.0002405700000000 ] - [ 0.0204566000000000, 0.0063524000000000, -0.0080714300000000 ] - [ 0.0613996300000000, 0.0329940300000000, 0.0140851900000000 ] - [ 0.0217668200000000, 0.0069683900000000, -0.0077270000000000 ] - [ 0.0218133500000000, 0.0069616700000000, -0.0077331000000000 ] - [ 0.0182423600000000, -0.0396136600000000, -0.0150142500000000 ] - [ -0.0094574100000000, -0.0099220800000000, 0.0007655500000000 ] - [ -0.0077827200000000, -0.0096822100000000, 0.0006685000000000 ] - [ -0.0077252500000000, -0.0096941800000000, 0.0007114100000000 ] - [ 0.0076199300000000, 0.0096650000000000, -0.0007668200000000 ] - [ 0.0079573500000000, 0.0096876200000000, -0.0006327100000000 ] - [ 0.0079441400000000, 0.0095622100000000, -0.0010321100000000 ] - [ 0.0074545900000000, 0.0098528400000000, 0.0000921400000000 ] - [ -0.0078519000000000, 0.0096972800000000, 0.0008531200000000 ] - [ -0.0077492500000000, 0.0095316400000000, 0.0006628900000000 ] - [ -0.0073552900000000, 0.0098045900000000, 0.0004198500000000 ] - [ -0.0079263300000000, 0.0097699100000000, 0.0005357300000000 ] - [ -0.0015111700000000, 0.0032941400000000, 0.0003581000000000 ] - [ -0.0013290900000000, 0.0033242800000000, 0.0002904000000000 ] - [ -0.0013508200000000, 0.0033443300000000, 0.0000544100000000 ] - [ -0.0014743700000000, 0.0032539200000000, 0.0002463800000000 ] - [ -0.0010249400000000, 0.0019698100000000, -0.0011905800000000 ] - [ 0.0016126700000000, 0.0048374200000000, 0.0013113200000000 ] - [ 0.0012074000000000, 0.0039923500000000, -0.0000715100000000 ] - [ 0.0012906900000000, 0.0040480000000000, -0.0000115600000000 ] - [ 0.0072818000000000, -0.0096895100000000, -0.0005957900000000 ] - [ 0.0080316000000000, -0.0094263500000000, -0.0006431400000000 ] - [ 0.0077986700000000, -0.0096032700000000, -0.0006578400000000 ] - [ 0.0077603000000000, -0.0096709500000000, -0.0006202400000000 ] - [ 0.0011232100000000, -0.0039709700000000, 0.0000165000000000 ] - [ 0.0013370400000000, -0.0039814100000000, -0.0000996500000000 ] - [ 0.0012186100000000, -0.0039927200000000, -0.0001428100000000 ] - [ 0.0011902200000000, -0.0040061200000000, -0.0000141300000000 ] - [ -0.0012688200000000, -0.0040689700000000, 0.0000949200000000 ] - [ -0.0012249200000000, -0.0040192700000000, 0.0000403400000000 ] - [ 0.0063376600000000, 0.0031680600000000, -0.0085868800000000 ] - [ -0.0016080800000000, -0.0042871500000000, -0.0000008000000000 ] - [ -0.0011012900000000, 0.0033686900000000, -0.0003494500000000 ] - [ -0.0012734100000000, 0.0040528100000000, -0.0000017400000000 ] - [ -0.0012470000000000, 0.0039914900000000, 0.0000179800000000 ] - [ -0.0012544000000000, 0.0040406400000000, 0.0000217000000000 ] - [ -0.0218123600000000, -0.0069262400000000, 0.0079535300000000 ] - [ -0.0218466600000000, -0.0070119600000000, 0.0075853100000000 ] - [ -0.0211895100000000, -0.0072906500000000, 0.0078483900000000 ] - [ -0.0223659800000000, -0.0068927700000000, 0.0075223600000000 ] - [ -0.0216823200000000, 0.0070467100000000, 0.0077948400000000 ] - [ -0.0219237300000000, 0.0070690300000000, 0.0077045700000000 ] - [ -0.0217653700000000, 0.0069726500000000, 0.0077777900000000 ] - [ -0.0217963300000000, 0.0069792200000000, 0.0077495500000000 ] - [ -0.0024532700000000, -0.0046294000000000, 0.0007148800000000 ] - [ -0.0030830700000000, -0.0008937900000000, -0.0011162700000000 ] - [ -0.0014512700000000, -0.0032962700000000, 0.0002673400000000 ] - [ -0.0013742100000000, -0.0032278100000000, 0.0003030500000000 ] - [ 0.0217090600000000, -0.0069810300000000, -0.0077481900000000 ] - [ 0.0219767800000000, -0.0069584600000000, -0.0077286600000000 ] - [ 0.0217872800000000, -0.0069194800000000, -0.0078293600000000 ] - [ 0.0217565900000000, -0.0070865000000000, -0.0076738700000000 ]- atom: 37 displacement: [ -0.0099999842208327, 0.0000000000000000, -0.0000177646586516 ] forces: - [ 0.0012111300000000, 0.0007720000000000, 0.0056603200000000 ] - [ 0.0037420900000000, 0.0018952100000000, 0.0046040500000000 ] - [ 0.0021764200000000, 0.0010332600000000, 0.0054866300000000 ] - [ 0.0020917500000000, 0.0008672200000000, 0.0054577600000000 ] - [ 0.0012694800000000, -0.0001992600000000, -0.0018780500000000 ] - [ 0.0013679300000000, 0.0003753900000000, -0.0023930400000000 ] - [ 0.0013599900000000, 0.0000731200000000, -0.0020944500000000 ] - [ 0.0012463500000000, -0.0000269900000000, -0.0021672600000000 ] - [ 0.0017870300000000, -0.0004877700000000, -0.0025754400000000 ] - [ 0.0003754400000000, 0.0004026800000000, -0.0018331900000000 ] - [ 0.0012686400000000, 0.0000563200000000, -0.0021020100000000 ] - [ 0.0013195100000000, 0.0000717500000000, -0.0021445700000000 ] - [ 0.0021324200000000, -0.0008386200000000, 0.0054122600000000 ] - [ 0.0022068800000000, -0.0008080400000000, 0.0054782700000000 ] - [ 0.0021864900000000, -0.0009716700000000, 0.0052746700000000 ] - [ 0.0021737700000000, -0.0005993900000000, 0.0054558400000000 ] - [ -0.0017974000000000, 0.0014291200000000, -0.0059148000000000 ] - [ -0.0023263800000000, 0.0008292900000000, -0.0054381100000000 ] - [ -0.0021837200000000, 0.0008629000000000, -0.0053409800000000 ] - [ -0.0021504900000000, 0.0008423100000000, -0.0053755900000000 ] - [ -0.0027142500000000, -0.0009503300000000, -0.0044264900000000 ] - [ -0.0030306100000000, -0.0012665100000000, -0.0066462800000000 ] - [ -0.0021521400000000, -0.0010333000000000, -0.0055306700000000 ] - [ -0.0020613100000000, -0.0008427200000000, -0.0055247100000000 ] - [ -0.0013528000000000, -0.0000689100000000, 0.0021289300000000 ] - [ -0.0012274200000000, -0.0000767800000000, 0.0022074700000000 ] - [ -0.0019714000000000, 0.0005469900000000, 0.0009340500000000 ] - [ -0.0017514600000000, -0.0005902900000000, 0.0030845400000000 ] - [ -0.0015045000000000, 0.0001545700000000, 0.0022559900000000 ] - [ 0.0000385700000000, -0.0004561400000000, 0.0021286300000000 ] - [ -0.0013462800000000, -0.0001154400000000, 0.0021781300000000 ] - [ -0.0013059200000000, -0.0000200800000000, 0.0021554100000000 ] - [ -0.0091751400000000, 0.0018322200000000, -0.0031722100000000 ] - [ -0.0092650800000000, 0.0017520700000000, -0.0032496600000000 ] - [ -0.0091726100000000, 0.0017431000000000, -0.0030143700000000 ] - [ -0.0091989100000000, 0.0017630700000000, -0.0029883500000000 ] - [ 0.0589299000000000, -0.0070740200000000, -0.0032521100000000 ] - [ -0.0262838300000000, -0.0022671800000000, -0.0008944300000000 ] - [ -0.0235950800000000, -0.0020238600000000, -0.0003285900000000 ] - [ -0.0236292600000000, -0.0019981000000000, -0.0004343700000000 ] - [ 0.0090216200000000, -0.0017093300000000, 0.0029778700000000 ] - [ 0.0092878400000000, -0.0016400300000000, 0.0030178200000000 ] - [ 0.0090628100000000, -0.0017056500000000, 0.0029250100000000 ] - [ 0.0090659100000000, -0.0017382900000000, 0.0029135200000000 ] - [ 0.0234210000000000, 0.0019496400000000, 0.0003512800000000 ] - [ 0.0238264000000000, 0.0019945500000000, 0.0005392600000000 ] - [ 0.0236200100000000, 0.0019682400000000, -0.0014317400000000 ] - [ 0.0234654500000000, 0.0017089400000000, 0.0025906400000000 ] - [ 0.0021188000000000, -0.0034315800000000, 0.0032431000000000 ] - [ 0.0015016600000000, 0.0097665100000000, 0.0059509900000000 ] - [ 0.0091382700000000, 0.0016824200000000, 0.0029513100000000 ] - [ 0.0092257600000000, 0.0017563600000000, 0.0030435400000000 ] - [ -0.0092515800000000, -0.0017183100000000, -0.0030497800000000 ] - [ -0.0094104000000000, -0.0016322800000000, -0.0029519900000000 ] - [ -0.0076760300000000, 0.0014168600000000, -0.0048874300000000 ] - [ -0.0099375000000000, -0.0018224800000000, -0.0031468300000000 ] - [ -0.0233234500000000, 0.0017839700000000, -0.0001823200000000 ] - [ -0.0237082200000000, 0.0020163900000000, -0.0004709500000000 ] - [ -0.0233260500000000, 0.0018284900000000, -0.0004502700000000 ] - [ -0.0237119800000000, 0.0020925500000000, -0.0004593400000000 ] - [ 0.0231084400000000, -0.0020312600000000, 0.0005097800000000 ] - [ 0.0240617500000000, -0.0019105600000000, 0.0004009200000000 ] - [ 0.0236523300000000, -0.0020035100000000, 0.0003470600000000 ] - [ 0.0236485700000000, -0.0020777900000000, 0.0004748600000000 ] - [ 0.0017501700000000, 0.0032808900000000, -0.0003183400000000 ] - [ 0.0012535300000000, 0.0032423100000000, 0.0002500100000000 ] - [ -0.0003737100000000, 0.0022831600000000, -0.0022965600000000 ] - [ 0.0016778100000000, 0.0032779500000000, -0.0003450700000000 ] - [ 0.0014197200000000, -0.0033344900000000, -0.0003902100000000 ] - [ 0.0014264300000000, -0.0029969600000000, 0.0000226600000000 ] - [ 0.0014168300000000, -0.0032436200000000, -0.0002584500000000 ] - [ 0.0014245300000000, -0.0032599300000000, -0.0002665700000000 ] - [ 0.0231577300000000, 0.0076054400000000, -0.0074404800000000 ] - [ -0.0158917300000000, -0.0183206800000000, -0.0286396500000000 ] - [ 0.0218018800000000, 0.0069688000000000, -0.0077991400000000 ] - [ 0.0217613300000000, 0.0069716400000000, -0.0077947900000000 ] - [ -0.0340084700000000, 0.0209711600000000, 0.0167560100000000 ] - [ -0.0060344700000000, -0.0094348700000000, 0.0005161600000000 ] - [ -0.0077662700000000, -0.0096615900000000, 0.0006238200000000 ] - [ -0.0078260400000000, -0.0096513100000000, 0.0005800600000000 ] - [ 0.0079295000000000, 0.0096809500000000, -0.0005230600000000 ] - [ 0.0075900100000000, 0.0096563800000000, -0.0006589700000000 ] - [ 0.0075932600000000, 0.0097786500000000, -0.0002544900000000 ] - [ 0.0080988200000000, 0.0094913800000000, -0.0013809000000000 ] - [ -0.0076981400000000, 0.0096492000000000, 0.0004392600000000 ] - [ -0.0078012200000000, 0.0098143200000000, 0.0006299100000000 ] - [ -0.0081906500000000, 0.0095406500000000, 0.0008728500000000 ] - [ -0.0076240400000000, 0.0095727500000000, 0.0007604400000000 ] - [ -0.0013074000000000, 0.0032087000000000, 0.0001522400000000 ] - [ -0.0014893800000000, 0.0031818400000000, 0.0002259900000000 ] - [ -0.0014677300000000, 0.0031635700000000, 0.0004657400000000 ] - [ -0.0013427100000000, 0.0032543100000000, 0.0002731400000000 ] - [ 0.0035284500000000, 0.0060824500000000, 0.0011095300000000 ] - [ 0.0009091500000000, 0.0032160000000000, -0.0013936500000000 ] - [ 0.0012764200000000, 0.0040549900000000, -0.0000136700000000 ] - [ 0.0011977000000000, 0.0040047800000000, -0.0000695500000000 ] - [ 0.0082703900000000, -0.0096514300000000, -0.0006942900000000 ] - [ 0.0075151100000000, -0.0099186400000000, -0.0006456400000000 ] - [ 0.0077504000000000, -0.0097395800000000, -0.0006334600000000 ] - [ 0.0077878700000000, -0.0096739600000000, -0.0006696400000000 ] - [ 0.0013643200000000, -0.0040790700000000, -0.0000992000000000 ] - [ 0.0011464900000000, -0.0040650000000000, 0.0000150400000000 ] - [ 0.0012641000000000, -0.0040518200000000, 0.0000606000000000 ] - [ 0.0012964200000000, -0.0040400700000000, -0.0000702900000000 ] - [ -0.0012217300000000, -0.0039831900000000, -0.0000133000000000 ] - [ -0.0012619400000000, -0.0040282600000000, 0.0000457000000000 ] - [ -0.0088682200000000, -0.0112279100000000, 0.0086916600000000 ] - [ -0.0008778200000000, -0.0037626100000000, 0.0000899300000000 ] - [ -0.0013885200000000, 0.0046751000000000, 0.0004312800000000 ] - [ -0.0012167400000000, 0.0040001100000000, 0.0000873500000000 ] - [ -0.0012436400000000, 0.0040617900000000, 0.0000654100000000 ] - [ -0.0012356600000000, 0.0040116300000000, 0.0000615400000000 ] - [ -0.0217629700000000, -0.0070080200000000, 0.0075751400000000 ] - [ -0.0217259300000000, -0.0069231100000000, 0.0079437800000000 ] - [ -0.0223827800000000, -0.0066515600000000, 0.0076810600000000 ] - [ -0.0212034100000000, -0.0070426900000000, 0.0080121400000000 ] - [ -0.0218916300000000, 0.0068903900000000, 0.0077355800000000 ] - [ -0.0216501100000000, 0.0068653000000000, 0.0078271900000000 ] - [ -0.0218082100000000, 0.0069619200000000, 0.0077533600000000 ] - [ -0.0217796200000000, 0.0069553300000000, 0.0077811500000000 ] - [ -0.0003513600000000, -0.0018589800000000, -0.0002205600000000 ] - [ 0.0002754900000000, -0.0056180300000000, 0.0016343700000000 ] - [ -0.0013671100000000, -0.0032095300000000, 0.0002479900000000 ] - [ -0.0014472000000000, -0.0032715500000000, 0.0002040600000000 ] - [ 0.0218637500000000, -0.0069525200000000, -0.0077790200000000 ] - [ 0.0215926200000000, -0.0069772000000000, -0.0077968100000000 ] - [ 0.0217843100000000, -0.0070179900000000, -0.0076943600000000 ] - [ 0.0218128700000000, -0.0068487300000000, -0.0078515500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0024773800000000, 0.0009352400000000, 0.0052900100000000 ] - [ 0.0010519000000000, 0.0022953900000000, 0.0027497800000000 ] - [ 0.0021757900000000, 0.0007431000000000, 0.0053643400000000 ] - [ 0.0021513400000000, 0.0008263500000000, 0.0054343900000000 ] - [ 0.0013508100000000, 0.0000992600000000, -0.0022298500000000 ] - [ 0.0012001900000000, -0.0001541500000000, -0.0020884400000000 ] - [ 0.0013317700000000, -0.0001215800000000, -0.0021186300000000 ] - [ 0.0012874000000000, -0.0000449700000000, -0.0021035500000000 ] - [ 0.0018193100000000, 0.0016900800000000, -0.0014899300000000 ] - [ 0.0012178700000000, -0.0001112800000000, -0.0023824700000000 ] - [ 0.0013085600000000, -0.0000134000000000, -0.0021074300000000 ] - [ 0.0012913900000000, -0.0000259300000000, -0.0021009500000000 ] - [ 0.0021709100000000, -0.0008986400000000, 0.0054257600000000 ] - [ 0.0021351700000000, -0.0009090400000000, 0.0053699500000000 ] - [ 0.0021670700000000, -0.0008218500000000, 0.0053738200000000 ] - [ 0.0021586500000000, -0.0007885700000000, 0.0053661000000000 ] - [ -0.0021706500000000, 0.0015716400000000, -0.0057283300000000 ] - [ -0.0021951300000000, 0.0008118400000000, -0.0053836000000000 ] - [ -0.0021760500000000, 0.0008957000000000, -0.0053707700000000 ] - [ -0.0021591500000000, 0.0009016500000000, -0.0053908900000000 ] - [ -0.0027709400000000, -0.0013471000000000, -0.0047416300000000 ] - [ -0.0019958600000000, -0.0005770700000000, -0.0054172300000000 ] - [ -0.0020394100000000, -0.0007179700000000, -0.0054750200000000 ] - [ -0.0022782700000000, -0.0008896800000000, -0.0053662000000000 ] - [ -0.0012882200000000, 0.0000143400000000, 0.0021497100000000 ] - [ -0.0013090400000000, 0.0000369200000000, 0.0022009800000000 ] - [ -0.0020861300000000, 0.0001940200000000, 0.0013076800000000 ] - [ -0.0013325900000000, -0.0000117300000000, 0.0024018300000000 ] - [ -0.0016917500000000, 0.0000671600000000, 0.0021111700000000 ] - [ -0.0005669700000000, 0.0005246400000000, 0.0024440500000000 ] - [ -0.0012153400000000, 0.0001468400000000, 0.0021505000000000 ] - [ -0.0013393900000000, 0.0000779600000000, 0.0021627700000000 ] - [ -0.0091196300000000, 0.0018818300000000, -0.0028077700000000 ] - [ -0.0092550200000000, 0.0018153600000000, -0.0029346700000000 ] - [ -0.0090256400000000, 0.0016261000000000, -0.0028667800000000 ] - [ -0.0091871300000000, 0.0017672800000000, -0.0029999100000000 ] - [ -0.0186861000000000, -0.1093220600000000, -0.0118260900000000 ] - [ -0.0233795400000000, 0.0005153900000000, 0.0007354600000000 ] - [ -0.0236361600000000, -0.0020540000000000, -0.0003675900000000 ] - [ -0.0236540600000000, -0.0020923800000000, -0.0003561200000000 ] - [ 0.0092289500000000, -0.0017077300000000, 0.0030183000000000 ] - [ 0.0090929000000000, -0.0016826500000000, 0.0029626700000000 ] - [ 0.0094051000000000, -0.0018871800000000, 0.0030039700000000 ] - [ 0.0090383900000000, -0.0016930400000000, 0.0029399700000000 ] - [ 0.0236982500000000, 0.0020605800000000, 0.0005103900000000 ] - [ 0.0236562700000000, 0.0018461400000000, 0.0004684500000000 ] - [ 0.0236767900000000, 0.0019089100000000, 0.0007027000000000 ] - [ 0.0239319600000000, 0.0014398900000000, 0.0017988800000000 ] - [ 0.0105162500000000, -0.0008542800000000, 0.0021938000000000 ] - [ 0.0063874600000000, -0.0008522000000000, 0.0008860500000000 ] - [ 0.0092095400000000, 0.0017132800000000, 0.0030320500000000 ] - [ 0.0091368100000000, 0.0017106200000000, 0.0030042700000000 ] - [ -0.0091794900000000, -0.0017442400000000, -0.0029107900000000 ] - [ -0.0091221800000000, -0.0019611500000000, -0.0029093300000000 ] - [ -0.0127683000000000, -0.0062487500000000, -0.0012022000000000 ] - [ -0.0090888700000000, -0.0018133800000000, -0.0031033000000000 ] - [ -0.0238276400000000, 0.0027154000000000, -0.0005384400000000 ] - [ -0.0235770100000000, 0.0020933800000000, -0.0005215000000000 ] - [ -0.0238492700000000, 0.0027074900000000, -0.0003886100000000 ] - [ -0.0236347700000000, 0.0020886400000000, -0.0004276900000000 ] - [ 0.0236096200000000, -0.0020615900000000, 0.0004371900000000 ] - [ 0.0237568300000000, -0.0019099300000000, 0.0004014200000000 ] - [ 0.0236478600000000, -0.0020401500000000, 0.0004796000000000 ] - [ 0.0235803900000000, -0.0020150100000000, 0.0005561200000000 ] - [ 0.0015499800000000, 0.0032636800000000, -0.0003177000000000 ] - [ 0.0013482400000000, 0.0035831800000000, -0.0003881400000000 ] - [ 0.0029256700000000, 0.0029004800000000, 0.0013967900000000 ] - [ 0.0014618200000000, 0.0032551000000000, -0.0002405300000000 ] - [ 0.0012806300000000, -0.0033894800000000, -0.0005791900000000 ] - [ 0.0012848200000000, -0.0032438500000000, -0.0003118100000000 ] - [ 0.0013578700000000, -0.0032852400000000, -0.0003459200000000 ] - [ 0.0014167000000000, -0.0032814100000000, -0.0002858600000000 ] - [ 0.0200077800000000, 0.0063411000000000, -0.0070618100000000 ] - [ 0.0459922400000000, 0.0250466400000000, 0.0055401700000000 ] - [ 0.0217429300000000, 0.0069750600000000, -0.0077971600000000 ] - [ 0.0217994700000000, 0.0069664400000000, -0.0077779200000000 ] - [ -0.0385872100000000, 0.0522568000000000, 0.0271746400000000 ] - [ -0.0068293000000000, -0.0103789700000000, 0.0000527100000000 ] - [ -0.0077586200000000, -0.0097023800000000, 0.0006203700000000 ] - [ -0.0077515900000000, -0.0096981600000000, 0.0006668700000000 ] - [ 0.0077099000000000, 0.0096938200000000, -0.0006676600000000 ] - [ 0.0077390600000000, 0.0098109800000000, -0.0005012600000000 ] - [ 0.0076213200000000, 0.0095382900000000, -0.0007909000000000 ] - [ 0.0077573700000000, 0.0097011100000000, -0.0010229300000000 ] - [ -0.0077929200000000, 0.0093157400000000, 0.0005781900000000 ] - [ -0.0078491100000000, 0.0095636300000000, 0.0005923100000000 ] - [ -0.0072183300000000, 0.0096367500000000, 0.0004463500000000 ] - [ -0.0076677900000000, 0.0095027100000000, 0.0007144100000000 ] - [ -0.0014790400000000, 0.0032539300000000, 0.0002786400000000 ] - [ -0.0013899600000000, 0.0032584600000000, 0.0002504300000000 ] - [ -0.0015036900000000, 0.0032127400000000, 0.0002897800000000 ] - [ -0.0013569600000000, 0.0032857600000000, 0.0002945000000000 ] - [ 0.0015717700000000, 0.0048558300000000, 0.0002373200000000 ] - [ 0.0032337900000000, 0.0037486800000000, -0.0010505000000000 ] - [ 0.0012233400000000, 0.0040204500000000, -0.0000810300000000 ] - [ 0.0012674400000000, 0.0040895100000000, -0.0000335200000000 ] - [ 0.0078305800000000, -0.0097813200000000, -0.0006062600000000 ] - [ 0.0078059300000000, -0.0098664800000000, -0.0006128900000000 ] - [ 0.0077626200000000, -0.0096102800000000, -0.0006712500000000 ] - [ 0.0078128100000000, -0.0096385100000000, -0.0006965000000000 ] - [ 0.0012264700000000, -0.0040335200000000, -0.0000547800000000 ] - [ 0.0012726300000000, -0.0040836300000000, 0.0000125400000000 ] - [ 0.0011814600000000, -0.0039532500000000, -0.0000875400000000 ] - [ 0.0014484400000000, -0.0040198000000000, -0.0001080900000000 ] - [ -0.0012437100000000, -0.0039829900000000, -0.0000238600000000 ] - [ -0.0012394400000000, -0.0039701700000000, -0.0000667800000000 ] - [ 0.0060803500000000, 0.0237702200000000, -0.0286408600000000 ] - [ -0.0012657000000000, -0.0040388800000000, -0.0001087900000000 ] - [ -0.0013460700000000, 0.0048310200000000, 0.0012097200000000 ] - [ -0.0012899500000000, 0.0039927600000000, 0.0001140800000000 ] - [ -0.0013251000000000, 0.0039518100000000, -0.0000974800000000 ] - [ -0.0012271000000000, 0.0040055100000000, 0.0000480700000000 ] - [ -0.0217617000000000, -0.0068126700000000, 0.0077158500000000 ] - [ -0.0218731700000000, -0.0069139700000000, 0.0077433500000000 ] - [ -0.0220811000000000, -0.0057075800000000, 0.0078712000000000 ] - [ -0.0219885900000000, -0.0069647900000000, 0.0077043800000000 ] - [ -0.0218147900000000, 0.0067704100000000, 0.0078254200000000 ] - [ -0.0218059500000000, 0.0069945800000000, 0.0077686400000000 ] - [ -0.0217896200000000, 0.0070189300000000, 0.0077410400000000 ] - [ -0.0217865300000000, 0.0069709700000000, 0.0077465000000000 ] - [ -0.0028660300000000, -0.0030351700000000, 0.0005429100000000 ] - [ -0.0024389400000000, -0.0017364100000000, -0.0003319300000000 ] - [ -0.0014386600000000, -0.0032144900000000, 0.0002147200000000 ] - [ -0.0013811200000000, -0.0032107800000000, 0.0002455800000000 ] - [ 0.0217761700000000, -0.0069815600000000, -0.0077489200000000 ] - [ 0.0219009400000000, -0.0071509100000000, -0.0077796600000000 ] - [ 0.0217691200000000, -0.0070718500000000, -0.0077272400000000 ] - [ 0.0217249400000000, -0.0069743400000000, -0.0077992700000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018441300000000, 0.0007993900000000, 0.0055126500000000 ] - [ 0.0032867300000000, -0.0005665500000000, 0.0080824500000000 ] - [ 0.0021490100000000, 0.0009913600000000, 0.0054371200000000 ] - [ 0.0021730300000000, 0.0009080500000000, 0.0053668900000000 ] - [ 0.0012505100000000, -0.0001565200000000, -0.0020397800000000 ] - [ 0.0014000000000000, 0.0001007300000000, -0.0021820700000000 ] - [ 0.0012687600000000, 0.0000675100000000, -0.0021530300000000 ] - [ 0.0013134900000000, -0.0000085500000000, -0.0021674800000000 ] - [ 0.0007710000000000, -0.0016745100000000, -0.0027966800000000 ] - [ 0.0013858500000000, 0.0001612600000000, -0.0018889900000000 ] - [ 0.0012919000000000, 0.0000641500000000, -0.0021636700000000 ] - [ 0.0013094300000000, 0.0000768700000000, -0.0021701700000000 ] - [ 0.0021535900000000, -0.0008380300000000, 0.0053762900000000 ] - [ 0.0021890800000000, -0.0008282400000000, 0.0054313000000000 ] - [ 0.0021572200000000, -0.0009152700000000, 0.0054272400000000 ] - [ 0.0021656300000000, -0.0009497000000000, 0.0054342300000000 ] - [ -0.0021549400000000, 0.0001633900000000, -0.0050763200000000 ] - [ -0.0021302000000000, 0.0009222300000000, -0.0054193100000000 ] - [ -0.0021491400000000, 0.0008385500000000, -0.0054310700000000 ] - [ -0.0021660800000000, 0.0008326400000000, -0.0054112500000000 ] - [ -0.0015545700000000, -0.0003853600000000, -0.0060557700000000 ] - [ -0.0023340500000000, -0.0011575000000000, -0.0053908600000000 ] - [ -0.0022885300000000, -0.0010148800000000, -0.0053207400000000 ] - [ -0.0020464800000000, -0.0008461500000000, -0.0054359900000000 ] - [ -0.0013130100000000, -0.0000675300000000, 0.0021213500000000 ] - [ -0.0012918100000000, -0.0000899900000000, 0.0020702300000000 ] - [ -0.0005159100000000, -0.0002465300000000, 0.0029562600000000 ] - [ -0.0012793000000000, -0.0000462500000000, 0.0018733600000000 ] - [ -0.0009088800000000, -0.0000150300000000, 0.0021604700000000 ] - [ -0.0020309100000000, -0.0004816900000000, 0.0018226400000000 ] - [ -0.0013851900000000, -0.0000967900000000, 0.0021213700000000 ] - [ -0.0012619700000000, -0.0000268000000000, 0.0021083800000000 ] - [ -0.0092185200000000, 0.0015678000000000, -0.0032033100000000 ] - [ -0.0090967000000000, 0.0016465200000000, -0.0030608300000000 ] - [ -0.0093071300000000, 0.0018407800000000, -0.0031256400000000 ] - [ -0.0091530900000000, 0.0016905800000000, -0.0030093100000000 ] - [ -0.0274499000000000, 0.1038565300000000, 0.0100518400000000 ] - [ -0.0238960800000000, -0.0045260700000000, -0.0015910400000000 ] - [ -0.0236228900000000, -0.0019720800000000, -0.0004938000000000 ] - [ -0.0236050700000000, -0.0019389000000000, -0.0005072300000000 ] - [ 0.0091253900000000, -0.0017679200000000, 0.0029691200000000 ] - [ 0.0092531000000000, -0.0017744000000000, 0.0030456600000000 ] - [ 0.0089307900000000, -0.0015620200000000, 0.0030169100000000 ] - [ 0.0093041500000000, -0.0017720300000000, 0.0030629700000000 ] - [ 0.0235537400000000, 0.0019680800000000, 0.0003525800000000 ] - [ 0.0236012400000000, 0.0021815800000000, 0.0004010900000000 ] - [ 0.0235924700000000, 0.0021125900000000, 0.0001460800000000 ] - [ 0.0233263400000000, 0.0025862700000000, -0.0009599800000000 ] - [ 0.0078613500000000, 0.0043072100000000, 0.0038105600000000 ] - [ 0.0119489800000000, 0.0043387300000000, 0.0051371800000000 ] - [ 0.0091258100000000, 0.0017319400000000, 0.0029851800000000 ] - [ 0.0092094100000000, 0.0017442300000000, 0.0030080500000000 ] - [ -0.0091583800000000, -0.0016976100000000, -0.0031031300000000 ] - [ -0.0092214900000000, -0.0014903100000000, -0.0031093000000000 ] - [ -0.0055948300000000, 0.0028093100000000, -0.0047904700000000 ] - [ -0.0092494900000000, -0.0016358900000000, -0.0029178000000000 ] - [ -0.0234401800000000, 0.0013193900000000, -0.0003171700000000 ] - [ -0.0236879800000000, 0.0019290800000000, -0.0003422900000000 ] - [ -0.0234007500000000, 0.0013181900000000, -0.0004745800000000 ] - [ -0.0236320000000000, 0.0019320700000000, -0.0004348000000000 ] - [ 0.0236512800000000, -0.0019661300000000, 0.0004290900000000 ] - [ 0.0235024400000000, -0.0021159500000000, 0.0004634800000000 ] - [ 0.0236124600000000, -0.0019878800000000, 0.0003808100000000 ] - [ 0.0236807300000000, -0.0020042000000000, 0.0003069000000000 ] - [ 0.0012708400000000, 0.0032326100000000, -0.0001892000000000 ] - [ 0.0014690700000000, 0.0029139700000000, -0.0001182100000000 ] - [ -0.0001050900000000, 0.0035966500000000, -0.0019039500000000 ] - [ 0.0013563300000000, 0.0032420300000000, -0.0002676900000000 ] - [ 0.0015356400000000, -0.0031093000000000, 0.0000697500000000 ] - [ 0.0015314200000000, -0.0032570900000000, -0.0001975600000000 ] - [ 0.0014589700000000, -0.0032166000000000, -0.0001648800000000 ] - [ 0.0014011600000000, -0.0032182900000000, -0.0002213100000000 ] - [ 0.0235664800000000, 0.0075860200000000, -0.0084674300000000 ] - [ -0.0022587000000000, -0.0112164500000000, -0.0209563500000000 ] - [ 0.0218262800000000, 0.0069555700000000, -0.0077307300000000 ] - [ 0.0217709300000000, 0.0069639200000000, -0.0077499000000000 ] - [ 0.0217087200000000, -0.0699939100000000, -0.0247053800000000 ] - [ -0.0087207000000000, -0.0089734400000000, 0.0012325300000000 ] - [ -0.0077919400000000, -0.0096462200000000, 0.0006677100000000 ] - [ -0.0077999600000000, -0.0096510200000000, 0.0006212000000000 ] - [ 0.0078413800000000, 0.0096528300000000, -0.0006223300000000 ] - [ 0.0078121200000000, 0.0095342200000000, -0.0007901400000000 ] - [ 0.0079232400000000, 0.0098036600000000, -0.0004985000000000 ] - [ 0.0077936800000000, 0.0096456500000000, -0.0002580300000000 ] - [ -0.0077596300000000, 0.0100276600000000, 0.0007108400000000 ] - [ -0.0077028200000000, 0.0097829100000000, 0.0006967200000000 ] - [ -0.0083453000000000, 0.0096914200000000, 0.0008502600000000 ] - [ -0.0078829600000000, 0.0098422800000000, 0.0005756700000000 ] - [ -0.0013390400000000, 0.0032475500000000, 0.0002324700000000 ] - [ -0.0014280900000000, 0.0032399100000000, 0.0002567600000000 ] - [ -0.0013151200000000, 0.0032856000000000, 0.0002194500000000 ] - [ -0.0014601100000000, 0.0032149900000000, 0.0002165300000000 ] - [ 0.0009211700000000, 0.0032015900000000, -0.0003148600000000 ] - [ -0.0007814900000000, 0.0042958300000000, 0.0009733000000000 ] - [ 0.0012621000000000, 0.0040308700000000, -0.0000062300000000 ] - [ 0.0012186700000000, 0.0039621100000000, -0.0000524600000000 ] - [ 0.0077200600000000, -0.0095644600000000, -0.0006843200000000 ] - [ 0.0077438200000000, -0.0094798800000000, -0.0006778900000000 ] - [ 0.0077880300000000, -0.0097377100000000, -0.0006185000000000 ] - [ 0.0077385200000000, -0.0097096700000000, -0.0005932500000000 ] - [ 0.0012581600000000, -0.0040189000000000, -0.0000332100000000 ] - [ 0.0012138400000000, -0.0039711700000000, -0.0000993200000000 ] - [ 0.0013054800000000, -0.0041022600000000, 0.0000025800000000 ] - [ 0.0010381900000000, -0.0040340600000000, 0.0000216000000000 ] - [ -0.0012447300000000, -0.0040735700000000, 0.0001064200000000 ] - [ -0.0012485700000000, -0.0040861100000000, 0.0001519200000000 ] - [ -0.0084829300000000, -0.0317606800000000, 0.0283215500000000 ] - [ -0.0012207900000000, -0.0040173100000000, 0.0001959300000000 ] - [ -0.0011385800000000, 0.0032107700000000, -0.0011308600000000 ] - [ -0.0011965000000000, 0.0040602400000000, -0.0000295800000000 ] - [ -0.0011615000000000, 0.0041005200000000, 0.0001825000000000 ] - [ -0.0012606800000000, 0.0040479000000000, 0.0000363300000000 ] - [ -0.0218110700000000, -0.0071198000000000, 0.0078099700000000 ] - [ -0.0216981000000000, -0.0070184500000000, 0.0077844200000000 ] - [ -0.0214846400000000, -0.0082208500000000, 0.0076651700000000 ] - [ -0.0215815900000000, -0.0069707400000000, 0.0078238000000000 ] - [ -0.0217562400000000, 0.0071603300000000, 0.0077015700000000 ] - [ -0.0217643100000000, 0.0069372200000000, 0.0077582600000000 ] - [ -0.0217806000000000, 0.0069126300000000, 0.0077860500000000 ] - [ -0.0217849500000000, 0.0069589600000000, 0.0077815800000000 ] - [ 0.0000811100000000, -0.0034620200000000, -0.0000349200000000 ] - [ -0.0003852100000000, -0.0047630700000000, 0.0008401200000000 ] - [ -0.0013795500000000, -0.0032880800000000, 0.0002944400000000 ] - [ -0.0014379800000000, -0.0032895100000000, 0.0002614100000000 ] - [ 0.0217934700000000, -0.0069527500000000, -0.0077781300000000 ] - [ 0.0216704700000000, -0.0067820400000000, -0.0077490900000000 ] - [ 0.0218025300000000, -0.0068606100000000, -0.0078007100000000 ] - [ 0.0218439700000000, -0.0069561500000000, -0.0077297600000000 ]- atom: 37 displacement: [ -0.0039971245787133, 0.0000000000000000, 0.0091664057897437 ] forces: - [ 0.0017562900000000, 0.0008029800000000, 0.0056068500000000 ] - [ 0.0035105400000000, -0.0008532300000000, 0.0066701200000000 ] - [ 0.0021897000000000, 0.0011756700000000, 0.0058863500000000 ] - [ 0.0020672500000000, 0.0008195400000000, 0.0055815700000000 ] - [ 0.0012706600000000, -0.0001797400000000, -0.0018856800000000 ] - [ 0.0013129400000000, 0.0000004600000000, -0.0021211000000000 ] - [ 0.0013308300000000, 0.0002029000000000, -0.0018838200000000 ] - [ 0.0013178800000000, 0.0000071600000000, -0.0020331100000000 ] - [ 0.0017042400000000, 0.0004773100000000, -0.0030252300000000 ] - [ 0.0009210200000000, -0.0000808100000000, -0.0024985600000000 ] - [ 0.0012720400000000, 0.0000357000000000, -0.0019630400000000 ] - [ 0.0013271300000000, 0.0000235300000000, -0.0019579800000000 ] - [ 0.0021430000000000, -0.0008636800000000, 0.0055695600000000 ] - [ 0.0021766100000000, -0.0008409400000000, 0.0055960300000000 ] - [ 0.0022106400000000, -0.0008308800000000, 0.0050356100000000 ] - [ 0.0021732200000000, -0.0006674500000000, 0.0051442800000000 ] - [ -0.0016770700000000, 0.0012326000000000, -0.0065367400000000 ] - [ -0.0022698000000000, 0.0008537700000000, -0.0056450600000000 ] - [ -0.0022016000000000, 0.0008752100000000, -0.0051992700000000 ] - [ -0.0021435700000000, 0.0008572800000000, -0.0052194800000000 ] - [ -0.0029173200000000, -0.0008940400000000, -0.0040578700000000 ] - [ -0.0024807700000000, -0.0009150300000000, -0.0057733900000000 ] - [ -0.0029020200000000, -0.0009069800000000, -0.0043462100000000 ] - [ -0.0017254700000000, -0.0008642400000000, -0.0054635600000000 ] - [ -0.0013170100000000, -0.0000467500000000, 0.0022889700000000 ] - [ -0.0012683100000000, -0.0000354100000000, 0.0023639800000000 ] - [ -0.0007907800000000, -0.0003664600000000, 0.0003684800000000 ] - [ -0.0025062400000000, -0.0005853200000000, 0.0017303700000000 ] - [ -0.0015958000000000, 0.0001861900000000, 0.0023474100000000 ] - [ -0.0003479800000000, 0.0003777500000000, 0.0028154100000000 ] - [ -0.0013143500000000, -0.0003364900000000, 0.0024840700000000 ] - [ -0.0013179800000000, 0.0000195900000000, 0.0022087100000000 ] - [ -0.0090298500000000, 0.0020563100000000, -0.0027388800000000 ] - [ -0.0092158900000000, 0.0017971200000000, -0.0029896000000000 ] - [ -0.0090415100000000, 0.0016551900000000, -0.0028668600000000 ] - [ -0.0091302700000000, 0.0017709700000000, -0.0029004000000000 ] - [ 0.0120855800000000, -0.0147636700000000, -0.0826903800000000 ] - [ -0.0242698300000000, -0.0010402800000000, -0.0012886800000000 ] - [ -0.0237074600000000, -0.0019432500000000, -0.0000956900000000 ] - [ -0.0236259900000000, -0.0019233700000000, 0.0000138500000000 ] - [ 0.0091150600000000, -0.0016760900000000, 0.0030821800000000 ] - [ 0.0092945700000000, -0.0016170700000000, 0.0030960000000000 ] - [ 0.0092104200000000, -0.0020305400000000, 0.0029692100000000 ] - [ 0.0090275900000000, -0.0018031600000000, 0.0028509800000000 ] - [ 0.0236229600000000, 0.0020461000000000, 0.0007281800000000 ] - [ 0.0236089200000000, 0.0020194200000000, 0.0007690400000000 ] - [ 0.0253202100000000, 0.0022480300000000, -0.0017425600000000 ] - [ 0.0215882300000000, 0.0031448800000000, 0.0004922400000000 ] - [ 0.0035252600000000, -0.0033357500000000, 0.0011967900000000 ] - [ 0.0047309200000000, 0.0000972200000000, 0.0040714000000000 ] - [ 0.0093144800000000, 0.0017605500000000, 0.0032259200000000 ] - [ 0.0093517200000000, 0.0017963800000000, 0.0032746300000000 ] - [ -0.0090899500000000, -0.0016541600000000, -0.0028505600000000 ] - [ -0.0089597800000000, -0.0018906800000000, -0.0026608600000000 ] - [ -0.0021866600000000, 0.0085932200000000, 0.0034285200000000 ] - [ -0.0098696900000000, -0.0024932700000000, -0.0035143600000000 ] - [ -0.0234945500000000, 0.0018759500000000, -0.0001601700000000 ] - [ -0.0236290500000000, 0.0020068900000000, -0.0003846600000000 ] - [ -0.0237346300000000, 0.0020322900000000, -0.0002666100000000 ] - [ -0.0236221900000000, 0.0021088000000000, -0.0003805300000000 ] - [ 0.0233538200000000, -0.0020132500000000, 0.0005643000000000 ] - [ 0.0238263400000000, -0.0019254400000000, 0.0004811100000000 ] - [ 0.0237247000000000, -0.0020475600000000, 0.0004817800000000 ] - [ 0.0235948500000000, -0.0021427600000000, 0.0005801700000000 ] - [ 0.0016099100000000, 0.0033428600000000, -0.0005493600000000 ] - [ 0.0011319400000000, 0.0036322700000000, -0.0006809800000000 ] - [ -0.0007295100000000, 0.0032754100000000, -0.0035365300000000 ] - [ 0.0017537500000000, 0.0032015500000000, 0.0000809300000000 ] - [ 0.0016637600000000, -0.0038002900000000, -0.0003168000000000 ] - [ 0.0012950100000000, -0.0033128100000000, -0.0000595100000000 ] - [ 0.0013989700000000, -0.0032919200000000, -0.0004597700000000 ] - [ 0.0014048600000000, -0.0033269200000000, -0.0004274300000000 ] - [ 0.0218051400000000, 0.0068378200000000, -0.0072778400000000 ] - [ 0.0260093800000000, 0.0097778200000000, -0.0000344500000000 ] - [ 0.0216841100000000, 0.0068675600000000, -0.0080701400000000 ] - [ 0.0217334400000000, 0.0069441000000000, -0.0078830300000000 ] - [ -0.0330159500000000, 0.0265486500000000, 0.0288937100000000 ] - [ -0.0068937300000000, -0.0095886000000000, 0.0007608000000000 ] - [ -0.0076464900000000, -0.0097614700000000, 0.0003840900000000 ] - [ -0.0078454200000000, -0.0097707600000000, 0.0002765100000000 ] - [ 0.0078200000000000, 0.0096095200000000, -0.0007866400000000 ] - [ 0.0077895200000000, 0.0096174800000000, -0.0008969800000000 ] - [ 0.0062115800000000, 0.0087448700000000, -0.0005712000000000 ] - [ 0.0086920600000000, 0.0091039800000000, -0.0008031700000000 ] - [ -0.0077023900000000, 0.0096455400000000, 0.0003746800000000 ] - [ -0.0078515300000000, 0.0097237100000000, 0.0004890000000000 ] - [ -0.0080209500000000, 0.0095626800000000, 0.0009479000000000 ] - [ -0.0077387400000000, 0.0096476100000000, 0.0007625900000000 ] - [ -0.0013430700000000, 0.0031579500000000, 0.0000383600000000 ] - [ -0.0014609700000000, 0.0031431500000000, 0.0000656100000000 ] - [ -0.0014874600000000, 0.0032394900000000, 0.0006255300000000 ] - [ -0.0013231400000000, 0.0032942100000000, 0.0004753500000000 ] - [ 0.0028436300000000, 0.0057576600000000, 0.0018157100000000 ] - [ 0.0021619300000000, 0.0037559900000000, 0.0006477100000000 ] - [ 0.0011933700000000, 0.0039856400000000, -0.0003261800000000 ] - [ 0.0011842800000000, 0.0039866900000000, -0.0003374200000000 ] - [ 0.0080178000000000, -0.0096357300000000, -0.0006287000000000 ] - [ 0.0076534300000000, -0.0097340100000000, -0.0005299600000000 ] - [ 0.0077402200000000, -0.0097087500000000, -0.0007832500000000 ] - [ 0.0078065900000000, -0.0096061400000000, -0.0007771700000000 ] - [ 0.0012954000000000, -0.0040568900000000, -0.0001535200000000 ] - [ 0.0011823800000000, -0.0040310900000000, -0.0000784500000000 ] - [ 0.0011299000000000, -0.0039458100000000, -0.0000441800000000 ] - [ 0.0013638000000000, -0.0040788400000000, -0.0001506100000000 ] - [ -0.0012632900000000, -0.0040408300000000, -0.0002512100000000 ] - [ -0.0013225600000000, -0.0040557500000000, -0.0003693500000000 ] - [ -0.0139046600000000, -0.0344819600000000, 0.0420002600000000 ] - [ -0.0008470500000000, -0.0037861800000000, 0.0006190800000000 ] - [ -0.0017224200000000, 0.0051491800000000, 0.0003549500000000 ] - [ -0.0012648500000000, 0.0039701000000000, 0.0000190500000000 ] - [ -0.0012460300000000, 0.0041162900000000, -0.0001537100000000 ] - [ -0.0012784200000000, 0.0040509200000000, -0.0000201700000000 ] - [ -0.0217887300000000, -0.0069929600000000, 0.0075344700000000 ] - [ -0.0219395800000000, -0.0069771400000000, 0.0076575500000000 ] - [ -0.0212231600000000, -0.0079083800000000, 0.0074535700000000 ] - [ -0.0217874100000000, -0.0070861100000000, 0.0081536100000000 ] - [ -0.0218807300000000, 0.0068820200000000, 0.0077771800000000 ] - [ -0.0217433000000000, 0.0069292800000000, 0.0078011000000000 ] - [ -0.0217912200000000, 0.0069888900000000, 0.0076712700000000 ] - [ -0.0218197400000000, 0.0069731900000000, 0.0077004400000000 ] - [ -0.0006075300000000, -0.0023446700000000, 0.0012072200000000 ] - [ -0.0008877900000000, -0.0034528500000000, -0.0000272400000000 ] - [ -0.0014016400000000, -0.0031604100000000, -0.0001549400000000 ] - [ -0.0015325300000000, -0.0031734200000000, -0.0000623500000000 ] - [ 0.0217978600000000, -0.0069530200000000, -0.0078453100000000 ] - [ 0.0216898900000000, -0.0070164300000000, -0.0078283100000000 ] - [ 0.0217911000000000, -0.0069361900000000, -0.0077615300000000 ] - [ 0.0218607300000000, -0.0068370100000000, -0.0078140600000000 ]- atom: 37 displacement: [ 0.0039971245787133, 0.0000000000000000, -0.0091664057897437 ] forces: - [ 0.0025605300000000, 0.0009355600000000, 0.0051975300000000 ] - [ 0.0008324800000000, 0.0025708400000000, 0.0041486000000000 ] - [ 0.0021334600000000, 0.0005634700000000, 0.0049169500000000 ] - [ 0.0022548000000000, 0.0009190400000000, 0.0052218000000000 ] - [ 0.0013261200000000, 0.0001201500000000, -0.0023829000000000 ] - [ 0.0012842600000000, -0.0000557200000000, -0.0021507500000000 ] - [ 0.0012669500000000, -0.0002600400000000, -0.0023867200000000 ] - [ 0.0012781000000000, -0.0000646500000000, -0.0022382500000000 ] - [ 0.0008990900000000, -0.0004168200000000, -0.0012466600000000 ] - [ 0.0016727900000000, 0.0001396300000000, -0.0017686000000000 ] - [ 0.0013249200000000, 0.0000206000000000, -0.0023069300000000 ] - [ 0.0012699000000000, 0.0000331300000000, -0.0023120300000000 ] - [ 0.0021793400000000, -0.0008750900000000, 0.0052343700000000 ] - [ 0.0021458100000000, -0.0008982100000000, 0.0052077800000000 ] - [ 0.0021111800000000, -0.0009084800000000, 0.0057689300000000 ] - [ 0.0021490900000000, -0.0010703600000000, 0.0056600700000000 ] - [ -0.0026451700000000, 0.0005160500000000, -0.0042666100000000 ] - [ -0.0020579300000000, 0.0008829700000000, -0.0051546600000000 ] - [ -0.0021246900000000, 0.0008624300000000, -0.0056017200000000 ] - [ -0.0021825900000000, 0.0008802800000000, -0.0055820900000000 ] - [ -0.0014155800000000, -0.0008398900000000, -0.0067360700000000 ] - [ -0.0018472400000000, -0.0008229200000000, -0.0050370400000000 ] - [ -0.0014279900000000, -0.0008280200000000, -0.0064478500000000 ] - [ -0.0026013900000000, -0.0008726400000000, -0.0053387800000000 ] - [ -0.0012840600000000, -0.0000096300000000, 0.0019837000000000 ] - [ -0.0013325500000000, -0.0000212400000000, 0.0019094600000000 ] - [ -0.0018177300000000, 0.0003074100000000, 0.0039026400000000 ] - [ -0.0000963200000000, 0.0005290400000000, 0.0025474200000000 ] - [ -0.0010055200000000, -0.0001297000000000, 0.0019249800000000 ] - [ -0.0022444100000000, -0.0003255200000000, 0.0014549800000000 ] - [ -0.0012862000000000, 0.0003921400000000, 0.0017882100000000 ] - [ -0.0012831000000000, 0.0000366300000000, 0.0020642700000000 ] - [ -0.0093157400000000, 0.0013919700000000, -0.0032829400000000 ] - [ -0.0091444100000000, 0.0016669300000000, -0.0030036500000000 ] - [ -0.0093094000000000, 0.0017959300000000, -0.0031390600000000 ] - [ -0.0092202400000000, 0.0016803300000000, -0.0031169700000000 ] - [ -0.0585223400000000, 0.0087671000000000, 0.0832813400000000 ] - [ -0.0230104800000000, -0.0029686800000000, 0.0004401300000000 ] - [ -0.0235544600000000, -0.0020702900000000, -0.0007587900000000 ] - [ -0.0236346600000000, -0.0020904700000000, -0.0008700800000000 ] - [ 0.0092286300000000, -0.0017724300000000, 0.0029435900000000 ] - [ 0.0090508300000000, -0.0018363800000000, 0.0029114600000000 ] - [ 0.0091354500000000, -0.0014235200000000, 0.0030427900000000 ] - [ 0.0093137600000000, -0.0016421600000000, 0.0031749000000000 ] - [ 0.0236329000000000, 0.0019712200000000, 0.0001302300000000 ] - [ 0.0236490000000000, 0.0019944900000000, 0.0000890400000000 ] - [ 0.0219337000000000, 0.0017723800000000, 0.0026015500000000 ] - [ 0.0256731800000000, 0.0008586900000000, 0.0003727200000000 ] - [ 0.0147659200000000, 0.0067750600000000, 0.0048142300000000 ] - [ 0.0135733500000000, 0.0034002100000000, 0.0019989800000000 ] - [ 0.0090285400000000, 0.0016862000000000, 0.0027997000000000 ] - [ 0.0089881700000000, 0.0016489500000000, 0.0027562700000000 ] - [ -0.0092550200000000, -0.0017909800000000, -0.0031777200000000 ] - [ -0.0093853800000000, -0.0015604000000000, -0.0033632900000000 ] - [ -0.0161847200000000, -0.0120776600000000, -0.0095440400000000 ] - [ -0.0084769000000000, -0.0009486000000000, -0.0025097000000000 ] - [ -0.0237659800000000, 0.0021414900000000, -0.0006928800000000 ] - [ -0.0236305500000000, 0.0020112200000000, -0.0004779700000000 ] - [ -0.0235273500000000, 0.0019860200000000, -0.0005911900000000 ] - [ -0.0236381700000000, 0.0019048300000000, -0.0004839700000000 ] - [ 0.0239009200000000, -0.0019980800000000, 0.0002957100000000 ] - [ 0.0234343400000000, -0.0020900700000000, 0.0003827100000000 ] - [ 0.0235324800000000, -0.0019716700000000, 0.0003817700000000 ] - [ 0.0236603500000000, -0.0018737400000000, 0.0002832400000000 ] - [ 0.0012096000000000, 0.0031502500000000, 0.0000480800000000 ] - [ 0.0016817900000000, 0.0028651400000000, 0.0001760200000000 ] - [ 0.0035194300000000, 0.0032156900000000, 0.0030254900000000 ] - [ 0.0010639100000000, 0.0032911900000000, -0.0005821100000000 ] - [ 0.0011537700000000, -0.0026947900000000, -0.0001882500000000 ] - [ 0.0015199200000000, -0.0031804700000000, -0.0004448100000000 ] - [ 0.0014183800000000, -0.0031993000000000, -0.0000387800000000 ] - [ 0.0014120600000000, -0.0031659600000000, -0.0000726200000000 ] - [ 0.0217818700000000, 0.0070883400000000, -0.0082474200000000 ] - [ 0.0174979900000000, 0.0040998600000000, -0.0155906100000000 ] - [ 0.0218812800000000, 0.0070611800000000, -0.0074546200000000 ] - [ 0.0218329300000000, 0.0069839100000000, -0.0076428700000000 ] - [ 0.0168218500000000, -0.0447537600000000, -0.0271887300000000 ] - [ -0.0086392500000000, -0.0097626900000000, 0.0005198900000000 ] - [ -0.0079077200000000, -0.0095862100000000, 0.0009033100000000 ] - [ -0.0077099100000000, -0.0095765300000000, 0.0010113900000000 ] - [ 0.0077303800000000, 0.0097388200000000, -0.0004970400000000 ] - [ 0.0077603100000000, 0.0097313800000000, -0.0003879900000000 ] - [ 0.0093485200000000, 0.0106097400000000, -0.0007090500000000 ] - [ 0.0068585000000000, 0.0102461600000000, -0.0004851700000000 ] - [ -0.0078520300000000, 0.0097002400000000, 0.0009125100000000 ] - [ -0.0077042300000000, 0.0096241600000000, 0.0007998200000000 ] - [ -0.0075321600000000, 0.0097808200000000, 0.0003376900000000 ] - [ -0.0078136800000000, 0.0096980600000000, 0.0005263600000000 ] - [ -0.0014772800000000, 0.0033342500000000, 0.0004647100000000 ] - [ -0.0013609200000000, 0.0033459600000000, 0.0004347000000000 ] - [ -0.0013341000000000, 0.0032523700000000, -0.0001206200000000 ] - [ -0.0014969600000000, 0.0031972500000000, 0.0000264200000000 ] - [ -0.0003583300000000, 0.0022966200000000, -0.0018992300000000 ] - [ 0.0003435700000000, 0.0042870900000000, -0.0007524400000000 ] - [ 0.0012930200000000, 0.0040722800000000, 0.0002392100000000 ] - [ 0.0013028200000000, 0.0040717800000000, 0.0002504500000000 ] - [ 0.0075351900000000, -0.0097115500000000, -0.0006574100000000 ] - [ 0.0078957400000000, -0.0096141800000000, -0.0007555900000000 ] - [ 0.0078110800000000, -0.0096384600000000, -0.0005019300000000 ] - [ 0.0077451600000000, -0.0097414600000000, -0.0005080600000000 ] - [ 0.0011917600000000, -0.0040021200000000, 0.0000658000000000 ] - [ 0.0013053900000000, -0.0040302400000000, -0.0000082500000000 ] - [ 0.0013556800000000, -0.0041115800000000, -0.0000419400000000 ] - [ 0.0011238200000000, -0.0039793300000000, 0.0000635400000000 ] - [ -0.0012262200000000, -0.0040164300000000, 0.0003405300000000 ] - [ -0.0011677600000000, -0.0040017100000000, 0.0004587700000000 ] - [ 0.0116041700000000, 0.0273513600000000, -0.0438242700000000 ] - [ -0.0016413000000000, -0.0042703200000000, -0.0005330200000000 ] - [ -0.0007692500000000, 0.0029052800000000, -0.0002635600000000 ] - [ -0.0012236200000000, 0.0040862100000000, 0.0000720100000000 ] - [ -0.0012451700000000, 0.0039415100000000, 0.0002427600000000 ] - [ -0.0012116400000000, 0.0040068400000000, 0.0001114700000000 ] - [ -0.0217797200000000, -0.0069354600000000, 0.0079931600000000 ] - [ -0.0216298600000000, -0.0069506600000000, 0.0078726700000000 ] - [ -0.0223458400000000, -0.0060241800000000, 0.0080798900000000 ] - [ -0.0217777600000000, -0.0068436600000000, 0.0073753100000000 ] - [ -0.0216885800000000, 0.0070453400000000, 0.0077505400000000 ] - [ -0.0218237800000000, 0.0069999200000000, 0.0077265300000000 ] - [ -0.0217781000000000, 0.0069380100000000, 0.0078571600000000 ] - [ -0.0217490800000000, 0.0069546000000000, 0.0078279300000000 ] - [ -0.0022099600000000, -0.0041525100000000, -0.0006868000000000 ] - [ -0.0019213300000000, -0.0030544000000000, 0.0005373300000000 ] - [ -0.0014194500000000, -0.0033332500000000, 0.0006589600000000 ] - [ -0.0012884200000000, -0.0033191700000000, 0.0005652300000000 ] - [ 0.0217682200000000, -0.0069755000000000, -0.0076800100000000 ] - [ 0.0218761300000000, -0.0069099300000000, -0.0076986100000000 ] - [ 0.0217733900000000, -0.0069929100000000, -0.0077639000000000 ] - [ 0.0217037300000000, -0.0070912200000000, -0.0077120700000000 ]- atom: 65 displacement: [ 0.0099999842208327, 0.0000000000000000, 0.0000177646586516 ] forces: - [ 0.0024937100000000, 0.0003483300000000, 0.0048177100000000 ] - [ 0.0019360900000000, 0.0008402400000000, 0.0054692000000000 ] - [ 0.0020431800000000, 0.0008946600000000, 0.0054939500000000 ] - [ 0.0022508200000000, 0.0010130300000000, 0.0052294100000000 ] - [ 0.0013291500000000, 0.0001781200000000, -0.0018617700000000 ] - [ 0.0011925000000000, -0.0000944400000000, -0.0021826700000000 ] - [ 0.0013120500000000, -0.0000268800000000, -0.0021186700000000 ] - [ 0.0013012900000000, 0.0000282700000000, -0.0021798600000000 ] - [ 0.0012775200000000, 0.0000292100000000, -0.0021250300000000 ] - [ 0.0013348200000000, 0.0000249000000000, -0.0021829900000000 ] - [ 0.0017014100000000, 0.0000573900000000, -0.0021990400000000 ] - [ 0.0010462400000000, 0.0000496500000000, -0.0021230500000000 ] - [ 0.0021668700000000, -0.0009500000000000, 0.0054406600000000 ] - [ 0.0021194400000000, -0.0007620900000000, 0.0053618000000000 ] - [ 0.0021613400000000, -0.0008593400000000, 0.0053863900000000 ] - [ 0.0021591200000000, -0.0008706100000000, 0.0053679000000000 ] - [ -0.0021731000000000, 0.0008543300000000, -0.0053987100000000 ] - [ -0.0021542400000000, 0.0008716000000000, -0.0054568800000000 ] - [ -0.0020654200000000, 0.0007998200000000, -0.0053439400000000 ] - [ -0.0022282500000000, 0.0008536100000000, -0.0053579700000000 ] - [ 0.0034978000000000, -0.0007930600000000, -0.0062843900000000 ] - [ 0.0040690600000000, -0.0014956800000000, -0.0038993600000000 ] - [ -0.0021069600000000, -0.0008230400000000, -0.0054540500000000 ] - [ -0.0022329500000000, -0.0009157300000000, -0.0055434300000000 ] - [ -0.0007363900000000, -0.0001954200000000, 0.0021074500000000 ] - [ -0.0015023500000000, -0.0001760400000000, 0.0021833100000000 ] - [ -0.0012817600000000, -0.0000343800000000, 0.0021177300000000 ] - [ -0.0013044800000000, -0.0000191700000000, 0.0020793900000000 ] - [ -0.0009596600000000, 0.0005767000000000, 0.0018507200000000 ] - [ -0.0015321000000000, 0.0001302200000000, 0.0020941900000000 ] - [ -0.0012964400000000, 0.0000046000000000, 0.0021480000000000 ] - [ -0.0013180300000000, -0.0000866100000000, 0.0020339600000000 ] - [ -0.0090282700000000, 0.0017259900000000, -0.0029170300000000 ] - [ -0.0093136000000000, 0.0018258600000000, -0.0031249900000000 ] - [ -0.0089870400000000, 0.0016838800000000, -0.0028649300000000 ] - [ -0.0092229400000000, 0.0017056700000000, -0.0030541400000000 ] - [ -0.0239681000000000, -0.0018685400000000, -0.0003608600000000 ] - [ -0.0234815300000000, -0.0020664400000000, -0.0006604400000000 ] - [ -0.0218508400000000, -0.0004866600000000, -0.0019663200000000 ] - [ -0.0238985400000000, -0.0019564300000000, -0.0001696900000000 ] - [ 0.0095723800000000, -0.0016608400000000, 0.0031561000000000 ] - [ 0.0089815500000000, -0.0015894700000000, 0.0028995700000000 ] - [ 0.0092012300000000, -0.0017589000000000, 0.0030126100000000 ] - [ 0.0091573400000000, -0.0017368000000000, 0.0029796900000000 ] - [ 0.0225734700000000, 0.0005434900000000, 0.0008428300000000 ] - [ 0.0219530200000000, 0.0009794800000000, 0.0002619600000000 ] - [ 0.0235879600000000, 0.0019802100000000, 0.0004201300000000 ] - [ 0.0236678200000000, 0.0020411300000000, 0.0003114000000000 ] - [ 0.0094100800000000, 0.0014172600000000, 0.0032660300000000 ] - [ 0.0090357200000000, 0.0018846000000000, 0.0027550900000000 ] - [ 0.0097556700000000, 0.0024237400000000, 0.0038171800000000 ] - [ 0.0085357900000000, 0.0016540200000000, 0.0030001400000000 ] - [ 0.0036236900000000, -0.0115439100000000, 0.0118366000000000 ] - [ -0.0096027500000000, -0.0017201800000000, -0.0032622800000000 ] - [ -0.0091841000000000, -0.0017196500000000, -0.0030264400000000 ] - [ -0.0092326900000000, -0.0017183300000000, -0.0030702000000000 ] - [ -0.0236402900000000, 0.0021354200000000, -0.0001565800000000 ] - [ -0.0236471700000000, 0.0021280400000000, -0.0005604600000000 ] - [ -0.0236387600000000, 0.0020647100000000, -0.0004449700000000 ] - [ -0.0236462600000000, 0.0020020200000000, -0.0004418900000000 ] - [ 0.0236877000000000, -0.0019123800000000, 0.0003721800000000 ] - [ 0.0235632000000000, -0.0020584100000000, 0.0004973500000000 ] - [ 0.0235289200000000, -0.0019375700000000, 0.0004574700000000 ] - [ 0.0237080000000000, -0.0020262500000000, 0.0004116700000000 ] - [ -0.0281294700000000, 0.0182768400000000, -0.0235769100000000 ] - [ 0.0021034200000000, 0.0031420700000000, -0.0000967700000000 ] - [ 0.0014214900000000, 0.0032316100000000, -0.0002094200000000 ] - [ 0.0014144500000000, 0.0031891000000000, -0.0001196300000000 ] - [ 0.0013209800000000, -0.0033077300000000, -0.0002089300000000 ] - [ 0.0014462200000000, -0.0032426500000000, -0.0001965000000000 ] - [ 0.0013216000000000, -0.0033500900000000, -0.0004846800000000 ] - [ 0.0014458200000000, -0.0031927400000000, -0.0002026300000000 ] - [ 0.0214748000000000, 0.0071232000000000, -0.0075969900000000 ] - [ 0.0220090100000000, 0.0070115600000000, -0.0076954500000000 ] - [ 0.0219114700000000, 0.0068975600000000, -0.0079048200000000 ] - [ 0.0225431300000000, 0.0067904300000000, -0.0068579500000000 ] - [ -0.0075854500000000, -0.0097522900000000, 0.0003550200000000 ] - [ -0.0079576400000000, -0.0095614500000000, 0.0006766200000000 ] - [ -0.0085715000000000, -0.0094163900000000, 0.0012464800000000 ] - [ -0.0075465200000000, -0.0096679700000000, 0.0005625600000000 ] - [ 0.0077474600000000, 0.0109161300000000, -0.0010463700000000 ] - [ 0.0089307000000000, 0.0096468200000000, -0.0010292400000000 ] - [ 0.0078014000000000, 0.0096759100000000, -0.0006212300000000 ] - [ 0.0077482200000000, 0.0096862600000000, -0.0005969100000000 ] - [ -0.0077725600000000, 0.0099054000000000, 0.0003344100000000 ] - [ -0.0076109300000000, 0.0092535000000000, 0.0006624800000000 ] - [ -0.0077801900000000, 0.0096729000000000, 0.0006577400000000 ] - [ -0.0077715300000000, 0.0096961300000000, 0.0006697900000000 ] - [ -0.0015924400000000, 0.0030521600000000, 0.0000792400000000 ] - [ -0.0013017000000000, 0.0032266100000000, 0.0002693900000000 ] - [ -0.0014176900000000, 0.0032570700000000, 0.0002523300000000 ] - [ -0.0014098700000000, 0.0032579100000000, 0.0002907600000000 ] - [ 0.0012197100000000, 0.0040568500000000, -0.0000687300000000 ] - [ 0.0012927100000000, 0.0040353900000000, 0.0001096000000000 ] - [ 0.0014379000000000, 0.0048629200000000, -0.0013830300000000 ] - [ 0.0014860900000000, 0.0042711100000000, 0.0002628300000000 ] - [ 0.0077178300000000, -0.0097190300000000, -0.0006061100000000 ] - [ 0.0078411700000000, -0.0096808600000000, -0.0006453800000000 ] - [ 0.0078658200000000, -0.0096691600000000, -0.0007289600000000 ] - [ 0.0077140100000000, -0.0097123400000000, -0.0006351900000000 ] - [ 0.0011454600000000, -0.0040386500000000, -0.0000269000000000 ] - [ 0.0013867000000000, -0.0041150900000000, -0.0000607300000000 ] - [ 0.0012429900000000, -0.0040363300000000, -0.0000718400000000 ] - [ 0.0012376000000000, -0.0040237300000000, -0.0000182800000000 ] - [ -0.0017263900000000, -0.0072643900000000, 0.0062929700000000 ] - [ -0.0009308300000000, -0.0038159800000000, -0.0000362000000000 ] - [ -0.0011836100000000, -0.0040201900000000, 0.0000015800000000 ] - [ -0.0012449900000000, -0.0040380900000000, 0.0001442600000000 ] - [ -0.0013424800000000, 0.0040037100000000, -0.0000518000000000 ] - [ -0.0011691400000000, 0.0039443800000000, 0.0001610100000000 ] - [ -0.0013255100000000, 0.0040832600000000, 0.0000259800000000 ] - [ -0.0011975700000000, 0.0040370000000000, 0.0000567500000000 ] - [ -0.0189997800000000, -0.0101853900000000, 0.0113853400000000 ] - [ -0.0211568500000000, -0.0068132900000000, 0.0078395200000000 ] - [ -0.0217417700000000, -0.0069934500000000, 0.0078093800000000 ] - [ -0.0217872800000000, -0.0069484700000000, 0.0077840100000000 ] - [ -0.0217820200000000, 0.0069672300000000, 0.0077444200000000 ] - [ -0.0217720000000000, 0.0069221300000000, 0.0077874100000000 ] - [ -0.0218328300000000, 0.0069745400000000, 0.0077546200000000 ] - [ -0.0217574900000000, 0.0069597700000000, 0.0077631500000000 ] - [ -0.0014457700000000, -0.0032687800000000, -0.0001648700000000 ] - [ -0.0013329700000000, -0.0032854300000000, 0.0006305000000000 ] - [ -0.0016894900000000, -0.0033546900000000, 0.0000961000000000 ] - [ -0.0010882000000000, -0.0034136000000000, 0.0005171400000000 ] - [ 0.0216392600000000, -0.0072069300000000, -0.0076602400000000 ] - [ 0.0217999200000000, -0.0068973600000000, -0.0077986200000000 ] - [ 0.0218013100000000, -0.0069561300000000, -0.0077576600000000 ] - [ 0.0217848800000000, -0.0069657700000000, -0.0077512100000000 ]- atom: 65 displacement: [ -0.0099999842208327, 0.0000000000000000, -0.0000177646586516 ] forces: - [ 0.0018252100000000, 0.0014031100000000, 0.0059901900000000 ] - [ 0.0023901400000000, 0.0008969900000000, 0.0053312900000000 ] - [ 0.0022826400000000, 0.0008408100000000, 0.0053069800000000 ] - [ 0.0020740000000000, 0.0007230600000000, 0.0055723500000000 ] - [ 0.0012716700000000, -0.0002328200000000, -0.0024116800000000 ] - [ 0.0014084300000000, 0.0000420600000000, -0.0020901100000000 ] - [ 0.0012888100000000, -0.0000253600000000, -0.0021529700000000 ] - [ 0.0012998400000000, -0.0000807900000000, -0.0020914600000000 ] - [ 0.0013239000000000, 0.0000232100000000, -0.0021467000000000 ] - [ 0.0012658900000000, 0.0000279000000000, -0.0020885000000000 ] - [ 0.0008998600000000, -0.0000103900000000, -0.0020678600000000 ] - [ 0.0015566400000000, 0.0000026900000000, -0.0021478300000000 ] - [ 0.0021582600000000, -0.0007866700000000, 0.0053617300000000 ] - [ 0.0022056400000000, -0.0009743800000000, 0.0054401700000000 ] - [ 0.0021640000000000, -0.0008762100000000, 0.0054150600000000 ] - [ 0.0021661200000000, -0.0008652000000000, 0.0054337500000000 ] - [ -0.0021517200000000, 0.0008812200000000, -0.0054032700000000 ] - [ -0.0021710900000000, 0.0008637000000000, -0.0053451900000000 ] - [ -0.0022600000000000, 0.0009369500000000, -0.0054577400000000 ] - [ -0.0020960800000000, 0.0008824900000000, -0.0054443100000000 ] - [ -0.0075872000000000, -0.0009302200000000, -0.0045745100000000 ] - [ -0.0086045600000000, -0.0002100500000000, -0.0069751300000000 ] - [ -0.0022178700000000, -0.0009130000000000, -0.0053475800000000 ] - [ -0.0020919900000000, -0.0008199000000000, -0.0052581400000000 ] - [ -0.0018700100000000, 0.0001526600000000, 0.0021745500000000 ] - [ -0.0010964700000000, 0.0001245700000000, 0.0020869800000000 ] - [ -0.0013183900000000, -0.0000179400000000, 0.0021530300000000 ] - [ -0.0012956200000000, -0.0000338100000000, 0.0021922600000000 ] - [ -0.0016565700000000, -0.0005364800000000, 0.0024259700000000 ] - [ -0.0010675300000000, -0.0000800700000000, 0.0021770700000000 ] - [ -0.0013040600000000, 0.0000479900000000, 0.0021229800000000 ] - [ -0.0012827000000000, 0.0001392300000000, 0.0022371600000000 ] - [ -0.0093252300000000, 0.0017378300000000, -0.0030581800000000 ] - [ -0.0090488700000000, 0.0016292300000000, -0.0028379900000000 ] - [ -0.0093643200000000, 0.0017656900000000, -0.0031277400000000 ] - [ -0.0091231200000000, 0.0017509300000000, -0.0029389800000000 ] - [ -0.0232898500000000, -0.0021639400000000, -0.0005053000000000 ] - [ -0.0237912200000000, -0.0019604400000000, -0.0001956500000000 ] - [ -0.0254104600000000, -0.0035276300000000, 0.0011290400000000 ] - [ -0.0233643600000000, -0.0020709300000000, -0.0006929400000000 ] - [ 0.0087721500000000, -0.0017940000000000, 0.0028412600000000 ] - [ 0.0093721400000000, -0.0018520600000000, 0.0030967000000000 ] - [ 0.0091509000000000, -0.0016972100000000, 0.0029668300000000 ] - [ 0.0091868100000000, -0.0017215200000000, 0.0030161100000000 ] - [ 0.0246792000000000, 0.0034991400000000, 0.0000087800000000 ] - [ 0.0253179500000000, 0.0030394500000000, 0.0006035300000000 ] - [ 0.0236756200000000, 0.0020494600000000, 0.0004410700000000 ] - [ 0.0235994200000000, 0.0019919100000000, 0.0005491900000000 ] - [ 0.0089325100000000, 0.0020247000000000, 0.0027221600000000 ] - [ 0.0093115400000000, 0.0015701600000000, 0.0032543700000000 ] - [ 0.0085854800000000, 0.0010268500000000, 0.0021848100000000 ] - [ 0.0098039200000000, 0.0017964000000000, 0.0030247300000000 ] - [ -0.0220733700000000, 0.0080853100000000, -0.0178619600000000 ] - [ -0.0087355400000000, -0.0017262500000000, -0.0027495000000000 ] - [ -0.0091615500000000, -0.0017322400000000, -0.0029558000000000 ] - [ -0.0091129300000000, -0.0017342100000000, -0.0029337600000000 ] - [ -0.0236199400000000, 0.0018890900000000, -0.0007038900000000 ] - [ -0.0236161300000000, 0.0019034500000000, -0.0002992300000000 ] - [ -0.0236213000000000, 0.0019754700000000, -0.0004215400000000 ] - [ -0.0236178400000000, 0.0020281500000000, -0.0004215900000000 ] - [ 0.0235788300000000, -0.0021166700000000, 0.0004864700000000 ] - [ 0.0237012800000000, -0.0019749100000000, 0.0003661900000000 ] - [ 0.0237386100000000, -0.0021047200000000, 0.0004023300000000 ] - [ 0.0235484200000000, -0.0019932100000000, 0.0004550900000000 ] - [ 0.0310746300000000, -0.0117726500000000, 0.0230848300000000 ] - [ 0.0007155000000000, 0.0033531600000000, -0.0004067200000000 ] - [ 0.0013971900000000, 0.0032664800000000, -0.0002975300000000 ] - [ 0.0014045700000000, 0.0033102300000000, -0.0003884800000000 ] - [ 0.0014960400000000, -0.0031935000000000, -0.0003027300000000 ] - [ 0.0013713200000000, -0.0032583400000000, -0.0003145800000000 ] - [ 0.0014972100000000, -0.0031479300000000, -0.0000217200000000 ] - [ 0.0013714100000000, -0.0033083100000000, -0.0003084100000000 ] - [ 0.0220986300000000, 0.0068112400000000, -0.0079252800000000 ] - [ 0.0215614900000000, 0.0069183000000000, -0.0078331600000000 ] - [ 0.0216616600000000, 0.0070344000000000, -0.0076240900000000 ] - [ 0.0210305000000000, 0.0071409600000000, -0.0086707100000000 ] - [ -0.0079652600000000, -0.0095954100000000, 0.0009317600000000 ] - [ -0.0075955400000000, -0.0097882300000000, 0.0006037700000000 ] - [ -0.0069811600000000, -0.0099312200000000, 0.0000446100000000 ] - [ -0.0080040700000000, -0.0096798900000000, 0.0007262400000000 ] - [ 0.0078200700000000, 0.0084337100000000, -0.0002426100000000 ] - [ 0.0066131800000000, 0.0097017500000000, -0.0002624800000000 ] - [ 0.0077487700000000, 0.0096732400000000, -0.0006674700000000 ] - [ 0.0078025100000000, 0.0096628300000000, -0.0006921700000000 ] - [ -0.0077779900000000, 0.0094407400000000, 0.0009542500000000 ] - [ -0.0079405100000000, 0.0100955900000000, 0.0006271800000000 ] - [ -0.0077695200000000, 0.0096756900000000, 0.0006304000000000 ] - [ -0.0077792100000000, 0.0096520900000000, 0.0006185700000000 ] - [ -0.0012239700000000, 0.0034487600000000, 0.0004297100000000 ] - [ -0.0015169500000000, 0.0032713200000000, 0.0002355100000000 ] - [ -0.0013993700000000, 0.0032438100000000, 0.0002575500000000 ] - [ -0.0014083900000000, 0.0032396700000000, 0.0002139800000000 ] - [ 0.0012658200000000, 0.0039952700000000, -0.0000183700000000 ] - [ 0.0011942400000000, 0.0040185100000000, -0.0001973500000000 ] - [ 0.0010457200000000, 0.0031768800000000, 0.0013181500000000 ] - [ 0.0009996900000000, 0.0037827000000000, -0.0003489500000000 ] - [ 0.0078329500000000, -0.0096279300000000, -0.0006831100000000 ] - [ 0.0077093800000000, -0.0096668000000000, -0.0006439600000000 ] - [ 0.0076851300000000, -0.0096780200000000, -0.0005609100000000 ] - [ 0.0078372200000000, -0.0096345700000000, -0.0006555200000000 ] - [ 0.0013419500000000, -0.0040147900000000, -0.0000593900000000 ] - [ 0.0011017000000000, -0.0039405600000000, -0.0000230400000000 ] - [ 0.0012430500000000, -0.0040160500000000, -0.0000142200000000 ] - [ 0.0012507600000000, -0.0040319400000000, -0.0000670900000000 ] - [ -0.0007861600000000, -0.0008174900000000, -0.0061901100000000 ] - [ -0.0015566100000000, -0.0042400900000000, 0.0001216400000000 ] - [ -0.0013046300000000, -0.0040361500000000, 0.0000803600000000 ] - [ -0.0012407100000000, -0.0040162400000000, -0.0000610000000000 ] - [ -0.0011424300000000, 0.0040482000000000, 0.0001387300000000 ] - [ -0.0013162600000000, 0.0041076900000000, -0.0000765300000000 ] - [ -0.0011618900000000, 0.0039722800000000, 0.0000589400000000 ] - [ -0.0012887800000000, 0.0040160300000000, 0.0000281300000000 ] - [ -0.0245794500000000, -0.0037796000000000, 0.0041768500000000 ] - [ -0.0224195600000000, -0.0071203500000000, 0.0076848900000000 ] - [ -0.0218289200000000, -0.0069360400000000, 0.0077190300000000 ] - [ -0.0217831900000000, -0.0069824400000000, 0.0077437900000000 ] - [ -0.0217868100000000, 0.0069655600000000, 0.0077826500000000 ] - [ -0.0217965900000000, 0.0070109600000000, 0.0077396000000000 ] - [ -0.0217383700000000, 0.0069557800000000, 0.0077732400000000 ] - [ -0.0218127500000000, 0.0069725300000000, 0.0077635100000000 ] - [ -0.0013728100000000, -0.0032333500000000, 0.0006773100000000 ] - [ -0.0014852300000000, -0.0032135100000000, -0.0001236000000000 ] - [ -0.0011272300000000, -0.0031432900000000, 0.0004112400000000 ] - [ -0.0017305300000000, -0.0030852600000000, -0.0000114500000000 ] - [ 0.0219336900000000, -0.0067214900000000, -0.0078682200000000 ] - [ 0.0217726300000000, -0.0070326400000000, -0.0077300600000000 ] - [ 0.0217683800000000, -0.0069770000000000, -0.0077697800000000 ] - [ 0.0217859100000000, -0.0069639700000000, -0.0077788200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019390800000000, 0.0055725200000000, 0.0079505400000000 ] - [ 0.0022134100000000, 0.0009291300000000, 0.0051627100000000 ] - [ 0.0021400100000000, 0.0008665400000000, 0.0055409000000000 ] - [ 0.0021401300000000, 0.0009402800000000, 0.0055031700000000 ] - [ 0.0013461900000000, -0.0004346500000000, -0.0025287300000000 ] - [ 0.0012008600000000, -0.0002309300000000, -0.0023783300000000 ] - [ 0.0012957700000000, -0.0000709300000000, -0.0020635400000000 ] - [ 0.0012976800000000, -0.0000518700000000, -0.0020574200000000 ] - [ 0.0012889900000000, 0.0000474300000000, -0.0021021400000000 ] - [ 0.0012694800000000, 0.0000410100000000, -0.0021524000000000 ] - [ 0.0013757200000000, -0.0005479400000000, -0.0013927200000000 ] - [ 0.0013099200000000, -0.0001038600000000, -0.0020186800000000 ] - [ 0.0021506700000000, -0.0012091100000000, 0.0054166200000000 ] - [ 0.0021726000000000, -0.0011128400000000, 0.0053858200000000 ] - [ 0.0021688100000000, -0.0008762500000000, 0.0054506600000000 ] - [ 0.0021632300000000, -0.0008719500000000, 0.0054576400000000 ] - [ -0.0021867300000000, 0.0008458600000000, -0.0053434500000000 ] - [ -0.0021544200000000, 0.0007759800000000, -0.0052692300000000 ] - [ -0.0022905700000000, 0.0009161100000000, -0.0055569700000000 ] - [ -0.0021179700000000, 0.0009127400000000, -0.0055024100000000 ] - [ -0.0026743800000000, -0.0004074800000000, -0.0056002400000000 ] - [ -0.0016447900000000, -0.0007814500000000, -0.0057091000000000 ] - [ -0.0021546400000000, -0.0008418400000000, -0.0052953100000000 ] - [ -0.0022135100000000, -0.0008405000000000, -0.0052869700000000 ] - [ -0.0012505600000000, 0.0006897900000000, 0.0017530000000000 ] - [ -0.0011825000000000, 0.0001127300000000, 0.0020405200000000 ] - [ -0.0013246700000000, -0.0000395500000000, 0.0022265200000000 ] - [ -0.0012489400000000, -0.0000363800000000, 0.0022239600000000 ] - [ -0.0008895800000000, 0.0014311000000000, 0.0014547500000000 ] - [ -0.0012084100000000, 0.0000289100000000, 0.0021368100000000 ] - [ -0.0012818200000000, 0.0000676100000000, 0.0022023300000000 ] - [ -0.0012965300000000, 0.0000148500000000, 0.0021928800000000 ] - [ -0.0091425800000000, 0.0014131800000000, -0.0029186200000000 ] - [ -0.0090209000000000, 0.0014854500000000, -0.0027676700000000 ] - [ -0.0092875400000000, 0.0016290300000000, -0.0030444900000000 ] - [ -0.0091286000000000, 0.0016137800000000, -0.0029828100000000 ] - [ -0.0236646800000000, -0.0020095200000000, -0.0003381600000000 ] - [ -0.0236205600000000, -0.0016820100000000, -0.0000046000000000 ] - [ -0.0226716500000000, -0.0023765500000000, 0.0000301100000000 ] - [ -0.0236542000000000, -0.0020139300000000, -0.0004929000000000 ] - [ 0.0087454900000000, -0.0024302000000000, 0.0030666700000000 ] - [ 0.0093314500000000, -0.0021258900000000, 0.0028808600000000 ] - [ 0.0092152300000000, -0.0017643400000000, 0.0030476400000000 ] - [ 0.0092200200000000, -0.0017539000000000, 0.0030620700000000 ] - [ 0.0222409400000000, 0.0022190500000000, 0.0008155100000000 ] - [ 0.0259880900000000, 0.0035214300000000, 0.0012450400000000 ] - [ 0.0235883300000000, 0.0020609300000000, 0.0005051900000000 ] - [ 0.0236513600000000, 0.0020598500000000, 0.0005197600000000 ] - [ 0.0088930500000000, 0.0023065900000000, 0.0027618800000000 ] - [ 0.0093285700000000, 0.0020251200000000, 0.0030166200000000 ] - [ 0.0093388900000000, 0.0021387800000000, 0.0034397900000000 ] - [ 0.0093913500000000, 0.0023816600000000, 0.0033168600000000 ] - [ -0.0177868600000000, 0.0348105900000000, -0.0460729300000000 ] - [ -0.0090971900000000, -0.0006423800000000, -0.0031084900000000 ] - [ -0.0091259600000000, -0.0016842500000000, -0.0029144400000000 ] - [ -0.0090413600000000, -0.0015420100000000, -0.0028644500000000 ] - [ -0.0237145800000000, 0.0018750200000000, 0.0001407900000000 ] - [ -0.0233752500000000, 0.0020251000000000, -0.0002462100000000 ] - [ -0.0236196100000000, 0.0019859300000000, -0.0003791100000000 ] - [ -0.0236378700000000, 0.0019957800000000, -0.0003501600000000 ] - [ 0.0235399000000000, -0.0020522900000000, 0.0003992600000000 ] - [ 0.0236315400000000, -0.0019850300000000, 0.0003784200000000 ] - [ 0.0235900900000000, -0.0020190700000000, 0.0005079600000000 ] - [ 0.0235611500000000, -0.0020141600000000, 0.0005095800000000 ] - [ 0.0161743800000000, -0.0422872300000000, 0.0427513000000000 ] - [ 0.0013038200000000, 0.0027699800000000, 0.0003821300000000 ] - [ 0.0013926300000000, 0.0032821400000000, -0.0003828000000000 ] - [ 0.0013502600000000, 0.0032649500000000, -0.0004071600000000 ] - [ 0.0015111800000000, -0.0030612100000000, -0.0003774900000000 ] - [ 0.0013533700000000, -0.0032295900000000, -0.0003295100000000 ] - [ 0.0014686000000000, -0.0030606600000000, -0.0000749900000000 ] - [ 0.0014043200000000, -0.0032286900000000, -0.0002698400000000 ] - [ 0.0220416200000000, 0.0064716200000000, -0.0082070100000000 ] - [ 0.0217753500000000, 0.0068978700000000, -0.0077959700000000 ] - [ 0.0219271400000000, 0.0066057200000000, -0.0078647400000000 ] - [ 0.0221744800000000, 0.0068978100000000, -0.0073771600000000 ] - [ -0.0077109200000000, -0.0097409600000000, 0.0005491400000000 ] - [ -0.0078845800000000, -0.0098532900000000, 0.0000786500000000 ] - [ -0.0077874400000000, -0.0098102400000000, 0.0004775900000000 ] - [ -0.0077280300000000, -0.0098070800000000, 0.0005995700000000 ] - [ 0.0091889500000000, 0.0116607900000000, -0.0014321200000000 ] - [ 0.0063771200000000, 0.0096051600000000, -0.0004054200000000 ] - [ 0.0077912600000000, 0.0096337500000000, -0.0007331200000000 ] - [ 0.0077617000000000, 0.0096150100000000, -0.0007295900000000 ] - [ -0.0076296600000000, 0.0101577500000000, 0.0002282700000000 ] - [ -0.0080293800000000, 0.0100215500000000, 0.0006613700000000 ] - [ -0.0077798300000000, 0.0097016400000000, 0.0005841800000000 ] - [ -0.0077606800000000, 0.0097136700000000, 0.0005699600000000 ] - [ -0.0012127600000000, 0.0037917600000000, 0.0006877800000000 ] - [ -0.0013877800000000, 0.0035380300000000, 0.0004898300000000 ] - [ -0.0014184100000000, 0.0032395800000000, 0.0001869700000000 ] - [ -0.0014188500000000, 0.0032448600000000, 0.0001725900000000 ] - [ 0.0012214400000000, 0.0038980700000000, -0.0000899700000000 ] - [ 0.0011599500000000, 0.0039063900000000, -0.0001152400000000 ] - [ 0.0012370400000000, 0.0041226100000000, -0.0004434600000000 ] - [ 0.0009217700000000, 0.0035646500000000, -0.0006294300000000 ] - [ 0.0077479500000000, -0.0093106100000000, -0.0006095300000000 ] - [ 0.0077503200000000, -0.0095883300000000, -0.0006377200000000 ] - [ 0.0078200700000000, -0.0095577000000000, -0.0007113000000000 ] - [ 0.0077773000000000, -0.0095540200000000, -0.0007346800000000 ] - [ 0.0011447300000000, -0.0037377600000000, -0.0001646900000000 ] - [ 0.0011992800000000, -0.0038822200000000, -0.0000069100000000 ] - [ 0.0012267700000000, -0.0039959800000000, -0.0001164900000000 ] - [ 0.0012248100000000, -0.0039982400000000, -0.0001233300000000 ] - [ -0.0049367000000000, -0.0089564200000000, 0.0000574700000000 ] - [ -0.0014436100000000, -0.0043959400000000, 0.0000306800000000 ] - [ -0.0012698300000000, -0.0040757900000000, -0.0000611800000000 ] - [ -0.0013054900000000, -0.0041539600000000, -0.0002270100000000 ] - [ -0.0012069100000000, 0.0041155300000000, -0.0000254400000000 ] - [ -0.0014137500000000, 0.0041795000000000, -0.0001341600000000 ] - [ -0.0012351100000000, 0.0040487600000000, -0.0000115600000000 ] - [ -0.0012588700000000, 0.0040709100000000, -0.0000224700000000 ] - [ -0.0269781800000000, -0.0042274000000000, 0.0063343500000000 ] - [ -0.0213748000000000, -0.0071067600000000, 0.0077851400000000 ] - [ -0.0217974300000000, -0.0069950700000000, 0.0076934700000000 ] - [ -0.0217753800000000, -0.0070213200000000, 0.0077027200000000 ] - [ -0.0217462600000000, 0.0070375200000000, 0.0077703700000000 ] - [ -0.0217771500000000, 0.0070732500000000, 0.0077458900000000 ] - [ -0.0217284100000000, 0.0070493400000000, 0.0077189100000000 ] - [ -0.0217826500000000, 0.0070011200000000, 0.0077365000000000 ] - [ -0.0014317100000000, -0.0035782600000000, 0.0005992600000000 ] - [ -0.0014453600000000, -0.0035750200000000, 0.0002525700000000 ] - [ -0.0015164300000000, -0.0032128300000000, -0.0000711400000000 ] - [ -0.0015740800000000, -0.0032890400000000, -0.0000816900000000 ] - [ 0.0218869400000000, -0.0064012300000000, -0.0080569700000000 ] - [ 0.0218519800000000, -0.0067858800000000, -0.0077757000000000 ] - [ 0.0217796500000000, -0.0069450000000000, -0.0078096600000000 ] - [ 0.0217816100000000, -0.0069444400000000, -0.0078001800000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023945400000000, -0.0039469200000000, 0.0027419200000000 ] - [ 0.0021116600000000, 0.0008061700000000, 0.0056389500000000 ] - [ 0.0021849800000000, 0.0008692400000000, 0.0052613500000000 ] - [ 0.0021846100000000, 0.0007950600000000, 0.0052992400000000 ] - [ 0.0012552800000000, 0.0003798000000000, -0.0017426500000000 ] - [ 0.0014002100000000, 0.0001773400000000, -0.0018921200000000 ] - [ 0.0013048300000000, 0.0000184700000000, -0.0022075600000000 ] - [ 0.0013028900000000, -0.0000008000000000, -0.0022136400000000 ] - [ 0.0013117700000000, 0.0000039900000000, -0.0021688600000000 ] - [ 0.0013313100000000, 0.0000106200000000, -0.0021187000000000 ] - [ 0.0012244000000000, 0.0005958500000000, -0.0028752000000000 ] - [ 0.0012913100000000, 0.0001546900000000, -0.0022527300000000 ] - [ 0.0021747100000000, -0.0005270700000000, 0.0053843600000000 ] - [ 0.0021521800000000, -0.0006239800000000, 0.0054157800000000 ] - [ 0.0021564300000000, -0.0008599800000000, 0.0053515400000000 ] - [ 0.0021619700000000, -0.0008642800000000, 0.0053449600000000 ] - [ -0.0021386000000000, 0.0008901700000000, -0.0054580000000000 ] - [ -0.0021709400000000, 0.0009592800000000, -0.0055312700000000 ] - [ -0.0020348700000000, 0.0008198000000000, -0.0052465100000000 ] - [ -0.0022070600000000, 0.0008235500000000, -0.0053004400000000 ] - [ -0.0016656600000000, -0.0013245800000000, -0.0051998400000000 ] - [ -0.0026651700000000, -0.0009511300000000, -0.0050912900000000 ] - [ -0.0021706300000000, -0.0008943800000000, -0.0055060100000000 ] - [ -0.0021115000000000, -0.0008956500000000, -0.0055138500000000 ] - [ -0.0013577300000000, -0.0007322400000000, 0.0025325600000000 ] - [ -0.0014179200000000, -0.0001630500000000, 0.0022299400000000 ] - [ -0.0012763700000000, -0.0000122400000000, 0.0020453400000000 ] - [ -0.0013513100000000, -0.0000156000000000, 0.0020483700000000 ] - [ -0.0017010100000000, -0.0013274100000000, 0.0027678000000000 ] - [ -0.0013923800000000, 0.0000239600000000, 0.0021347400000000 ] - [ -0.0013187300000000, -0.0000154400000000, 0.0020694100000000 ] - [ -0.0013043800000000, 0.0000376600000000, 0.0020789000000000 ] - [ -0.0092060600000000, 0.0020420800000000, -0.0030744900000000 ] - [ -0.0093256600000000, 0.0019681900000000, -0.0032329800000000 ] - [ -0.0090672500000000, 0.0018240300000000, -0.0029504800000000 ] - [ -0.0092133400000000, 0.0018245000000000, -0.0030271100000000 ] - [ -0.0235990500000000, -0.0020218800000000, -0.0005201400000000 ] - [ -0.0236454500000000, -0.0023378600000000, -0.0008528000000000 ] - [ -0.0246014000000000, -0.0016684300000000, -0.0008766500000000 ] - [ -0.0236034200000000, -0.0020110600000000, -0.0003671900000000 ] - [ 0.0095992600000000, -0.0010273800000000, 0.0029365600000000 ] - [ 0.0090167000000000, -0.0013313300000000, 0.0031191200000000 ] - [ 0.0091359900000000, -0.0016876100000000, 0.0029460400000000 ] - [ 0.0091298100000000, -0.0016830700000000, 0.0029431300000000 ] - [ 0.0250133300000000, 0.0017839700000000, 0.0000503800000000 ] - [ 0.0212681300000000, 0.0004851900000000, -0.0003818500000000 ] - [ 0.0236741000000000, 0.0019676300000000, 0.0003540200000000 ] - [ 0.0236087800000000, 0.0019670400000000, 0.0003402600000000 ] - [ 0.0094550000000000, 0.0011460000000000, 0.0032337300000000 ] - [ 0.0090249500000000, 0.0014357200000000, 0.0029657400000000 ] - [ 0.0090016100000000, 0.0013080800000000, 0.0025839800000000 ] - [ 0.0089649500000000, 0.0010724600000000, 0.0026745900000000 ] - [ -0.0001866700000000, -0.0386595900000000, 0.0411211800000000 ] - [ -0.0092525500000000, -0.0028094800000000, -0.0028917400000000 ] - [ -0.0092259900000000, -0.0017682400000000, -0.0030870700000000 ] - [ -0.0093098100000000, -0.0019042100000000, -0.0031345500000000 ] - [ -0.0235457900000000, 0.0021444700000000, -0.0009935300000000 ] - [ -0.0238830000000000, 0.0019979800000000, -0.0006117400000000 ] - [ -0.0236358500000000, 0.0020374600000000, -0.0004825100000000 ] - [ -0.0236198000000000, 0.0020368500000000, -0.0005128800000000 ] - [ 0.0237188700000000, -0.0019685800000000, 0.0004629200000000 ] - [ 0.0236286700000000, -0.0020379000000000, 0.0004829600000000 ] - [ 0.0236722600000000, -0.0020046200000000, 0.0003516500000000 ] - [ 0.0237003300000000, -0.0020125600000000, 0.0003494800000000 ] - [ -0.0137260000000000, 0.0492509400000000, -0.0442179500000000 ] - [ 0.0015132500000000, 0.0037294900000000, -0.0008886000000000 ] - [ 0.0014249200000000, 0.0032193800000000, -0.0001278200000000 ] - [ 0.0014672000000000, 0.0032351500000000, -0.0001020700000000 ] - [ 0.0013060400000000, -0.0034390300000000, -0.0001329500000000 ] - [ 0.0014636500000000, -0.0032699000000000, -0.0001788400000000 ] - [ 0.0013486500000000, -0.0034397800000000, -0.0004332500000000 ] - [ 0.0014136900000000, -0.0032696300000000, -0.0002360100000000 ] - [ 0.0215331800000000, 0.0074540700000000, -0.0073203100000000 ] - [ 0.0217972400000000, 0.0070343000000000, -0.0077312900000000 ] - [ 0.0216421700000000, 0.0073266400000000, -0.0076621800000000 ] - [ 0.0213920900000000, 0.0070369900000000, -0.0081554600000000 ] - [ -0.0078399300000000, -0.0096062500000000, 0.0007413100000000 ] - [ -0.0076696000000000, -0.0094977900000000, 0.0012009900000000 ] - [ -0.0077605800000000, -0.0095373000000000, 0.0008070100000000 ] - [ -0.0078228600000000, -0.0095401300000000, 0.0006900800000000 ] - [ 0.0063418400000000, 0.0076508600000000, 0.0001569900000000 ] - [ 0.0091801900000000, 0.0097424200000000, -0.0008873600000000 ] - [ 0.0077592700000000, 0.0097131100000000, -0.0005562100000000 ] - [ 0.0077890100000000, 0.0097313700000000, -0.0005597600000000 ] - [ -0.0079216600000000, 0.0091913300000000, 0.0010553200000000 ] - [ -0.0075229100000000, 0.0093244700000000, 0.0006288600000000 ] - [ -0.0077719600000000, 0.0096443900000000, 0.0007058600000000 ] - [ -0.0077904900000000, 0.0096323400000000, 0.0007198800000000 ] - [ -0.0016028900000000, 0.0027106500000000, -0.0001778800000000 ] - [ -0.0014297700000000, 0.0029635200000000, 0.0000205600000000 ] - [ -0.0013994200000000, 0.0032605500000000, 0.0003219500000000 ] - [ -0.0013982400000000, 0.0032563500000000, 0.0003374700000000 ] - [ 0.0012665900000000, 0.0041563500000000, 0.0000055400000000 ] - [ 0.0013268500000000, 0.0041468200000000, 0.0000315900000000 ] - [ 0.0012500900000000, 0.0039347100000000, 0.0003538200000000 ] - [ 0.0015636800000000, 0.0044885100000000, 0.0005429100000000 ] - [ 0.0078032300000000, -0.0100334900000000, -0.0006796100000000 ] - [ 0.0078001600000000, -0.0097578500000000, -0.0006522300000000 ] - [ 0.0077306400000000, -0.0097894200000000, -0.0005773500000000 ] - [ 0.0077737000000000, -0.0097934300000000, -0.0005540800000000 ] - [ 0.0013419200000000, -0.0043147600000000, 0.0000774300000000 ] - [ 0.0012868500000000, -0.0041706300000000, -0.0000791300000000 ] - [ 0.0012600000000000, -0.0040580500000000, 0.0000312300000000 ] - [ 0.0012613300000000, -0.0040548700000000, 0.0000370400000000 ] - [ 0.0024525700000000, 0.0009528900000000, -0.0000174600000000 ] - [ -0.0010442200000000, -0.0036593700000000, 0.0000545700000000 ] - [ -0.0012159500000000, -0.0039764500000000, 0.0001475000000000 ] - [ -0.0011811400000000, -0.0039012200000000, 0.0003109400000000 ] - [ -0.0012792200000000, 0.0039379800000000, 0.0001105300000000 ] - [ -0.0010746300000000, 0.0038753400000000, 0.0002187000000000 ] - [ -0.0012515700000000, 0.0040052300000000, 0.0000970700000000 ] - [ -0.0012291000000000, 0.0039841500000000, 0.0001071100000000 ] - [ -0.0165768400000000, -0.0096958200000000, 0.0092516500000000 ] - [ -0.0221947400000000, -0.0068221000000000, 0.0077460300000000 ] - [ -0.0217729600000000, -0.0069382200000000, 0.0078340900000000 ] - [ -0.0217950800000000, -0.0069116300000000, 0.0078250200000000 ] - [ -0.0218242200000000, 0.0068960700000000, 0.0077568500000000 ] - [ -0.0217939400000000, 0.0068593600000000, 0.0077820600000000 ] - [ -0.0218415300000000, 0.0068824500000000, 0.0078097200000000 ] - [ -0.0217883600000000, 0.0069300900000000, 0.0077926100000000 ] - [ -0.0013889500000000, -0.0029224200000000, -0.0000862200000000 ] - [ -0.0013690200000000, -0.0029267100000000, 0.0002609200000000 ] - [ -0.0013015900000000, -0.0032880300000000, 0.0005797000000000 ] - [ -0.0012444200000000, -0.0032116400000000, 0.0005912300000000 ] - [ 0.0216848000000000, -0.0075297600000000, -0.0074757600000000 ] - [ 0.0217183400000000, -0.0071451600000000, -0.0077525800000000 ] - [ 0.0217916700000000, -0.0069873800000000, -0.0077176100000000 ] - [ 0.0217885100000000, -0.0069888300000000, -0.0077267100000000 ]- atom: 65 displacement: [ -0.0039971245787133, 0.0000000000000000, 0.0091664057897437 ] forces: - [ 0.0019937400000000, 0.0028167300000000, 0.0073186800000000 ] - [ 0.0021943200000000, 0.0007749700000000, 0.0056498100000000 ] - [ 0.0022557600000000, 0.0008835300000000, 0.0051311300000000 ] - [ 0.0021183700000000, 0.0009768300000000, 0.0051301800000000 ] - [ 0.0014569500000000, 0.0000872400000000, -0.0017537000000000 ] - [ 0.0012790100000000, 0.0000524500000000, -0.0018709000000000 ] - [ 0.0013045300000000, 0.0000077900000000, -0.0023072400000000 ] - [ 0.0012964300000000, -0.0000165600000000, -0.0022830200000000 ] - [ 0.0013555500000000, -0.0000580700000000, -0.0022524200000000 ] - [ 0.0012371700000000, -0.0000603900000000, -0.0023300500000000 ] - [ 0.0011200700000000, 0.0008648000000000, -0.0026682700000000 ] - [ 0.0013461700000000, 0.0001742900000000, -0.0021543900000000 ] - [ 0.0021432100000000, -0.0006663500000000, 0.0055324100000000 ] - [ 0.0021887100000000, -0.0007129400000000, 0.0054730800000000 ] - [ 0.0021846100000000, -0.0008954400000000, 0.0052600400000000 ] - [ 0.0021560500000000, -0.0009073000000000, 0.0052919700000000 ] - [ -0.0021166700000000, 0.0009311500000000, -0.0055064000000000 ] - [ -0.0022089600000000, 0.0009593700000000, -0.0055714400000000 ] - [ -0.0022140500000000, 0.0005869700000000, -0.0052749300000000 ] - [ -0.0021515300000000, 0.0007717800000000, -0.0052987900000000 ] - [ -0.0042776000000000, -0.0011999600000000, -0.0044789700000000 ] - [ -0.0042284300000000, -0.0010282600000000, -0.0054764400000000 ] - [ -0.0021381400000000, -0.0008817800000000, -0.0056829800000000 ] - [ -0.0022047200000000, -0.0008684300000000, -0.0057083900000000 ] - [ -0.0018874600000000, 0.0004103400000000, 0.0044357000000000 ] - [ -0.0015337800000000, -0.0002393800000000, 0.0024622900000000 ] - [ -0.0012717400000000, 0.0000407100000000, 0.0019467200000000 ] - [ -0.0013438300000000, 0.0000318600000000, 0.0019911900000000 ] - [ -0.0014159100000000, -0.0006559100000000, 0.0022324500000000 ] - [ -0.0013083100000000, 0.0000884400000000, 0.0022191800000000 ] - [ -0.0012843900000000, -0.0000267600000000, 0.0019543200000000 ] - [ -0.0013176000000000, -0.0000627600000000, 0.0019384700000000 ] - [ -0.0090106800000000, 0.0018470300000000, -0.0029776100000000 ] - [ -0.0092947500000000, 0.0017929200000000, -0.0031889900000000 ] - [ -0.0092992600000000, 0.0018353800000000, -0.0031201600000000 ] - [ -0.0092316300000000, 0.0018196400000000, -0.0030846600000000 ] - [ -0.0234326300000000, -0.0021226900000000, -0.0007278600000000 ] - [ -0.0241577600000000, -0.0021076800000000, -0.0009679500000000 ] - [ -0.0224654500000000, -0.0010985300000000, -0.0022786600000000 ] - [ -0.0234374400000000, -0.0020153500000000, -0.0001629600000000 ] - [ 0.0094274000000000, -0.0014898700000000, 0.0030859500000000 ] - [ 0.0091983100000000, -0.0015850800000000, 0.0031293700000000 ] - [ 0.0091134500000000, -0.0016781600000000, 0.0028962100000000 ] - [ 0.0090697800000000, -0.0016995900000000, 0.0028845000000000 ] - [ 0.0244656600000000, 0.0028539600000000, 0.0014061700000000 ] - [ 0.0230433000000000, 0.0018822300000000, -0.0003379600000000 ] - [ 0.0236584400000000, 0.0019823600000000, 0.0000300200000000 ] - [ 0.0236629500000000, 0.0019921300000000, 0.0001814700000000 ] - [ 0.0094031400000000, 0.0013074700000000, 0.0028021600000000 ] - [ 0.0089562800000000, 0.0016760800000000, 0.0026212800000000 ] - [ 0.0092667600000000, 0.0018097700000000, 0.0024998500000000 ] - [ 0.0087827600000000, 0.0021421500000000, 0.0029899900000000 ] - [ -0.0011853400000000, -0.0364238200000000, 0.0593052600000000 ] - [ -0.0089282700000000, -0.0024577900000000, -0.0023066500000000 ] - [ -0.0092815400000000, -0.0017758300000000, -0.0031871900000000 ] - [ -0.0094329600000000, -0.0019032000000000, -0.0032802200000000 ] - [ -0.0234989500000000, 0.0022560500000000, -0.0005497900000000 ] - [ -0.0238749500000000, 0.0020099900000000, -0.0002973000000000 ] - [ -0.0236207400000000, 0.0020669700000000, -0.0006315200000000 ] - [ -0.0236090900000000, 0.0020385700000000, -0.0005974300000000 ] - [ 0.0234173600000000, -0.0020760000000000, 0.0007423400000000 ] - [ 0.0236449400000000, -0.0020263700000000, 0.0006200200000000 ] - [ 0.0237662700000000, -0.0020530700000000, 0.0002452500000000 ] - [ 0.0236263600000000, -0.0019929700000000, 0.0002643100000000 ] - [ -0.0084449200000000, 0.0376775700000000, -0.0677086400000000 ] - [ 0.0012753300000000, 0.0038714200000000, -0.0013182900000000 ] - [ 0.0014434400000000, 0.0031392700000000, 0.0000446200000000 ] - [ 0.0015286500000000, 0.0031320800000000, 0.0001421900000000 ] - [ 0.0012315500000000, -0.0033878000000000, -0.0001214900000000 ] - [ 0.0014408900000000, -0.0032341500000000, -0.0001875100000000 ] - [ 0.0014837000000000, -0.0030966000000000, -0.0000114700000000 ] - [ 0.0014452300000000, -0.0032017300000000, -0.0001867200000000 ] - [ 0.0218136100000000, 0.0072820600000000, -0.0067988900000000 ] - [ 0.0218323800000000, 0.0069496900000000, -0.0077084200000000 ] - [ 0.0214180500000000, 0.0069850000000000, -0.0076046700000000 ] - [ 0.0223977100000000, 0.0068320200000000, -0.0069244600000000 ] - [ -0.0079432400000000, -0.0095850400000000, 0.0009333600000000 ] - [ -0.0077164100000000, -0.0095136500000000, 0.0008818100000000 ] - [ -0.0078100000000000, -0.0094884800000000, 0.0009588200000000 ] - [ -0.0078856600000000, -0.0095915700000000, 0.0006438700000000 ] - [ 0.0072851000000000, 0.0083970000000000, -0.0015400400000000 ] - [ 0.0085819700000000, 0.0094638000000000, -0.0005469700000000 ] - [ 0.0077123300000000, 0.0097936600000000, -0.0004067300000000 ] - [ 0.0077780400000000, 0.0097906400000000, -0.0004356900000000 ] - [ -0.0078831700000000, 0.0091890300000000, 0.0005120700000000 ] - [ -0.0076797200000000, 0.0096683300000000, 0.0003410500000000 ] - [ -0.0078004000000000, 0.0096020200000000, 0.0007851300000000 ] - [ -0.0077923000000000, 0.0096019100000000, 0.0007914000000000 ] - [ -0.0014950000000000, 0.0029293100000000, -0.0000528900000000 ] - [ -0.0014361200000000, 0.0030419400000000, 0.0000126800000000 ] - [ -0.0014061300000000, 0.0033068000000000, 0.0004258900000000 ] - [ -0.0013738900000000, 0.0033204000000000, 0.0004366100000000 ] - [ 0.0012878200000000, 0.0040825600000000, 0.0003311900000000 ] - [ 0.0013383700000000, 0.0041151800000000, 0.0002263000000000 ] - [ 0.0008302200000000, 0.0032193900000000, 0.0005145100000000 ] - [ 0.0012599100000000, 0.0039867900000000, -0.0001584600000000 ] - [ 0.0077942100000000, -0.0092152800000000, -0.0006040800000000 ] - [ 0.0077945000000000, -0.0096908500000000, -0.0006740400000000 ] - [ 0.0076605600000000, -0.0097460200000000, -0.0005391000000000 ] - [ 0.0078198500000000, -0.0097862000000000, -0.0005576100000000 ] - [ 0.0012361800000000, -0.0040292500000000, -0.0002737900000000 ] - [ 0.0012360000000000, -0.0040421000000000, -0.0002024400000000 ] - [ 0.0012574600000000, -0.0040484300000000, 0.0001178200000000 ] - [ 0.0012824400000000, -0.0040666100000000, 0.0001029300000000 ] - [ 0.0019817100000000, -0.0031678500000000, 0.0055449000000000 ] - [ -0.0013209700000000, -0.0039646300000000, -0.0002102400000000 ] - [ -0.0012382200000000, -0.0039837000000000, 0.0003301300000000 ] - [ -0.0010881200000000, -0.0039254800000000, 0.0004609900000000 ] - [ -0.0013734700000000, 0.0039179700000000, -0.0000093400000000 ] - [ -0.0010513200000000, 0.0038778700000000, 0.0000461200000000 ] - [ -0.0012271600000000, 0.0039928000000000, 0.0002022000000000 ] - [ -0.0012277600000000, 0.0039975300000000, 0.0001796700000000 ] - [ -0.0182027200000000, -0.0086830500000000, 0.0028757500000000 ] - [ -0.0224072900000000, -0.0071452100000000, 0.0073899000000000 ] - [ -0.0217485400000000, -0.0069117000000000, 0.0079315800000000 ] - [ -0.0217080500000000, -0.0069103600000000, 0.0079158800000000 ] - [ -0.0218405300000000, 0.0069315100000000, 0.0077138600000000 ] - [ -0.0217509500000000, 0.0069500600000000, 0.0077454300000000 ] - [ -0.0217683700000000, 0.0069149700000000, 0.0078307100000000 ] - [ -0.0217813200000000, 0.0069398000000000, 0.0078129200000000 ] - [ -0.0017790500000000, -0.0029251900000000, 0.0004915700000000 ] - [ -0.0010937300000000, -0.0032364600000000, 0.0006084800000000 ] - [ -0.0014399100000000, -0.0035040000000000, 0.0007510400000000 ] - [ -0.0012949200000000, -0.0034918600000000, 0.0004663500000000 ] - [ 0.0217784400000000, -0.0072810800000000, -0.0078980500000000 ] - [ 0.0216912600000000, -0.0070407600000000, -0.0078458100000000 ] - [ 0.0217926400000000, -0.0070022900000000, -0.0076610300000000 ] - [ 0.0218305200000000, -0.0069886300000000, -0.0076693800000000 ]- atom: 65 displacement: [ 0.0039971245787133, 0.0000000000000000, -0.0091664057897437 ] forces: - [ 0.0023299300000000, -0.0011509900000000, 0.0034415300000000 ] - [ 0.0021291300000000, 0.0009634200000000, 0.0051519200000000 ] - [ 0.0020686400000000, 0.0008547200000000, 0.0056710000000000 ] - [ 0.0022060800000000, 0.0007615400000000, 0.0056721900000000 ] - [ 0.0011419000000000, -0.0001434600000000, -0.0025197200000000 ] - [ 0.0013199100000000, -0.0001094200000000, -0.0024014400000000 ] - [ 0.0012944400000000, -0.0000647500000000, -0.0019644700000000 ] - [ 0.0013027800000000, -0.0000402400000000, -0.0019883500000000 ] - [ 0.0012433800000000, 0.0001149200000000, -0.0020189800000000 ] - [ 0.0013624600000000, 0.0001170500000000, -0.0019411100000000 ] - [ 0.0014790900000000, -0.0008031900000000, -0.0016048300000000 ] - [ 0.0012533900000000, -0.0001174100000000, -0.0021165700000000 ] - [ 0.0021813100000000, -0.0010719900000000, 0.0052709900000000 ] - [ 0.0021356800000000, -0.0010256300000000, 0.0053296500000000 ] - [ 0.0021396100000000, -0.0008431800000000, 0.0055428900000000 ] - [ 0.0021684100000000, -0.0008310000000000, 0.0055103900000000 ] - [ -0.0022082700000000, 0.0008068000000000, -0.0052961300000000 ] - [ -0.0021147000000000, 0.0007784000000000, -0.0052304300000000 ] - [ -0.0021098400000000, 0.0011508500000000, -0.0055265500000000 ] - [ -0.0021733600000000, 0.0009657000000000, -0.0055028100000000 ] - [ 0.0000365200000000, -0.0005324200000000, -0.0063278900000000 ] - [ -0.0000754900000000, -0.0007104900000000, -0.0053379300000000 ] - [ -0.0021863600000000, -0.0008560800000000, -0.0051194400000000 ] - [ -0.0021195300000000, -0.0008693500000000, -0.0050942000000000 ] - [ -0.0007482000000000, -0.0004220900000000, -0.0000712200000000 ] - [ -0.0010673300000000, 0.0001825400000000, 0.0018098600000000 ] - [ -0.0013276100000000, -0.0000970200000000, 0.0023244000000000 ] - [ -0.0012551500000000, -0.0000883500000000, 0.0022802100000000 ] - [ -0.0011828800000000, 0.0007541500000000, 0.0020217700000000 ] - [ -0.0012924900000000, -0.0000311000000000, 0.0020522500000000 ] - [ -0.0013151300000000, 0.0000832500000000, 0.0023170600000000 ] - [ -0.0012810700000000, 0.0001190800000000, 0.0023329600000000 ] - [ -0.0093392200000000, 0.0016025300000000, -0.0030414000000000 ] - [ -0.0090514300000000, 0.0016554500000000, -0.0028358500000000 ] - [ -0.0090460900000000, 0.0016167900000000, -0.0029003400000000 ] - [ -0.0091132100000000, 0.0016287500000000, -0.0029383200000000 ] - [ -0.0238284300000000, -0.0018949500000000, -0.0001283600000000 ] - [ -0.0231020900000000, -0.0019078500000000, 0.0001103400000000 ] - [ -0.0247872100000000, -0.0029128900000000, 0.0014170700000000 ] - [ -0.0238200200000000, -0.0019995700000000, -0.0006937500000000 ] - [ 0.0089237000000000, -0.0019570100000000, 0.0029290900000000 ] - [ 0.0091465700000000, -0.0018630700000000, 0.0028914400000000 ] - [ 0.0092316000000000, -0.0017711200000000, 0.0031236600000000 ] - [ 0.0092774600000000, -0.0017512000000000, 0.0031305800000000 ] - [ 0.0227696100000000, 0.0011472100000000, -0.0005266300000000 ] - [ 0.0242166300000000, 0.0021364000000000, 0.0011922500000000 ] - [ 0.0236030900000000, 0.0020371800000000, 0.0008263600000000 ] - [ 0.0235980200000000, 0.0020285700000000, 0.0006745500000000 ] - [ 0.0089430300000000, 0.0021367900000000, 0.0032242900000000 ] - [ 0.0093876500000000, 0.0017720000000000, 0.0034057400000000 ] - [ 0.0090754300000000, 0.0016313500000000, 0.0035232300000000 ] - [ 0.0095573900000000, 0.0013049400000000, 0.0030383200000000 ] - [ -0.0164577000000000, 0.0318936200000000, -0.0641041700000000 ] - [ -0.0094114000000000, -0.0009847500000000, -0.0037235200000000 ] - [ -0.0090647100000000, -0.0016750100000000, -0.0028351600000000 ] - [ -0.0089120400000000, -0.0015453200000000, -0.0027442000000000 ] - [ -0.0237603800000000, 0.0017611400000000, -0.0003129100000000 ] - [ -0.0233848600000000, 0.0020033400000000, -0.0005662800000000 ] - [ -0.0236367700000000, 0.0019437400000000, -0.0002279200000000 ] - [ -0.0236485300000000, 0.0019726200000000, -0.0002621400000000 ] - [ 0.0238444900000000, -0.0019412300000000, 0.0001135400000000 ] - [ 0.0236170700000000, -0.0019959000000000, 0.0002349000000000 ] - [ 0.0234938100000000, -0.0019582300000000, 0.0006126700000000 ] - [ 0.0236306400000000, -0.0020161300000000, 0.0005942400000000 ] - [ 0.0104377700000000, -0.0300946300000000, 0.0659611200000000 ] - [ 0.0015454200000000, 0.0026207100000000, 0.0008188100000000 ] - [ 0.0013748500000000, 0.0033553100000000, -0.0005478400000000 ] - [ 0.0012905300000000, 0.0033613700000000, -0.0006430400000000 ] - [ 0.0015883800000000, -0.0031041900000000, -0.0003810200000000 ] - [ 0.0013779900000000, -0.0032593400000000, -0.0003133400000000 ] - [ 0.0013344600000000, -0.0033982800000000, -0.0004915800000000 ] - [ 0.0013734200000000, -0.0032918000000000, -0.0003146000000000 ] - [ 0.0217515700000000, 0.0066491600000000, -0.0087284300000000 ] - [ 0.0217370100000000, 0.0069800500000000, -0.0078180400000000 ] - [ 0.0221485200000000, 0.0069456600000000, -0.0079235100000000 ] - [ 0.0211738100000000, 0.0070975800000000, -0.0085961600000000 ] - [ -0.0076090600000000, -0.0097621900000000, 0.0003531600000000 ] - [ -0.0078376200000000, -0.0098355000000000, 0.0004026500000000 ] - [ -0.0077421600000000, -0.0098591900000000, 0.0003251400000000 ] - [ -0.0076667300000000, -0.0097551700000000, 0.0006427600000000 ] - [ 0.0082722500000000, 0.0109558000000000, 0.0002463400000000 ] - [ 0.0069686100000000, 0.0098820500000000, -0.0007366400000000 ] - [ 0.0078393300000000, 0.0095550900000000, -0.0008791200000000 ] - [ 0.0077742300000000, 0.0095568100000000, -0.0008506500000000 ] - [ -0.0076704300000000, 0.0101571700000000, 0.0007802000000000 ] - [ -0.0078700500000000, 0.0096749900000000, 0.0009456500000000 ] - [ -0.0077527600000000, 0.0097447700000000, 0.0005021700000000 ] - [ -0.0077608200000000, 0.0097445900000000, 0.0004959500000000 ] - [ -0.0013249600000000, 0.0035631700000000, 0.0005535200000000 ] - [ -0.0013816200000000, 0.0034504600000000, 0.0004894800000000 ] - [ -0.0014125000000000, 0.0031856700000000, 0.0000750100000000 ] - [ -0.0014442200000000, 0.0031732800000000, 0.0000659400000000 ] - [ 0.0012010900000000, 0.0039765400000000, -0.0004209800000000 ] - [ 0.0011496300000000, 0.0039426300000000, -0.0003149400000000 ] - [ 0.0016519700000000, 0.0048311700000000, -0.0005948200000000 ] - [ 0.0012281700000000, 0.0040692400000000, 0.0000692700000000 ] - [ 0.0077576600000000, -0.0101335400000000, -0.0006819800000000 ] - [ 0.0077588800000000, -0.0096560600000000, -0.0006128100000000 ] - [ 0.0078916400000000, -0.0096015500000000, -0.0007475300000000 ] - [ 0.0077332300000000, -0.0095618300000000, -0.0007290900000000 ] - [ 0.0012515900000000, -0.0040301500000000, 0.0001881400000000 ] - [ 0.0012526200000000, -0.0040162200000000, 0.0001151900000000 ] - [ 0.0012311000000000, -0.0040100100000000, -0.0002063400000000 ] - [ 0.0012056500000000, -0.0039912400000000, -0.0001915500000000 ] - [ -0.0044227200000000, -0.0048907000000000, -0.0054148900000000 ] - [ -0.0011654000000000, -0.0040916800000000, 0.0002985500000000 ] - [ -0.0012488400000000, -0.0040728000000000, -0.0002414800000000 ] - [ -0.0013993200000000, -0.0041311400000000, -0.0003725000000000 ] - [ -0.0011133500000000, 0.0041414700000000, 0.0000994000000000 ] - [ -0.0014376700000000, 0.0041810700000000, 0.0000453000000000 ] - [ -0.0012600500000000, 0.0040631900000000, -0.0001137900000000 ] - [ -0.0012602900000000, 0.0040595800000000, -0.0000914700000000 ] - [ -0.0253532500000000, -0.0052475400000000, 0.0126060100000000 ] - [ -0.0211587300000000, -0.0067853500000000, 0.0081364800000000 ] - [ -0.0218182200000000, -0.0070174900000000, 0.0075957800000000 ] - [ -0.0218580100000000, -0.0070173300000000, 0.0076121900000000 ] - [ -0.0217269600000000, 0.0069966400000000, 0.0078136400000000 ] - [ -0.0218165000000000, 0.0069777600000000, 0.0077825400000000 ] - [ -0.0217991200000000, 0.0070130500000000, 0.0076968000000000 ] - [ -0.0217857400000000, 0.0069882000000000, 0.0077147600000000 ] - [ -0.0010400600000000, -0.0035673700000000, 0.0000073900000000 ] - [ -0.0017253900000000, -0.0032566700000000, -0.0001052200000000 ] - [ -0.0013778900000000, -0.0029892200000000, -0.0002485200000000 ] - [ -0.0015240100000000, -0.0030018100000000, 0.0000353600000000 ] - [ 0.0217865400000000, -0.0066516500000000, -0.0076254400000000 ] - [ 0.0218764600000000, -0.0068885300000000, -0.0076810900000000 ] - [ 0.0217754600000000, -0.0069260300000000, -0.0078668200000000 ] - [ 0.0217373000000000, -0.0069405400000000, -0.0078577500000000 ]- atom: 73 displacement: [ 0.0099999842208327, 0.0000000000000000, 0.0000177646586516 ] forces: - [ 0.0030555900000000, 0.0017582000000000, 0.0050013300000000 ] - [ 0.0014839900000000, 0.0007432700000000, 0.0054221100000000 ] - [ 0.0021493800000000, 0.0009033600000000, 0.0054431800000000 ] - [ 0.0022118700000000, 0.0007552100000000, 0.0052694100000000 ] - [ 0.0015233400000000, 0.0004599100000000, -0.0024691500000000 ] - [ 0.0012281400000000, -0.0000616600000000, -0.0020676800000000 ] - [ 0.0012671000000000, -0.0000020300000000, -0.0021336100000000 ] - [ 0.0013334800000000, -0.0000190300000000, -0.0021677000000000 ] - [ 0.0008287000000000, 0.0006195800000000, -0.0015503700000000 ] - [ 0.0014198500000000, -0.0003656500000000, -0.0022273700000000 ] - [ 0.0013159300000000, 0.0000400000000000, -0.0021710800000000 ] - [ 0.0012784500000000, 0.0000429400000000, -0.0021733000000000 ] - [ 0.0021633800000000, -0.0008539700000000, 0.0053960600000000 ] - [ 0.0021689900000000, -0.0008351000000000, 0.0053562100000000 ] - [ 0.0022268300000000, -0.0008375800000000, 0.0054154300000000 ] - [ 0.0021281700000000, -0.0008947700000000, 0.0054147400000000 ] - [ -0.0022277500000000, 0.0008970400000000, -0.0054282100000000 ] - [ -0.0021938300000000, 0.0011693700000000, -0.0054627800000000 ] - [ -0.0021616300000000, 0.0008676900000000, -0.0054222300000000 ] - [ -0.0021634700000000, 0.0008646500000000, -0.0054176200000000 ] - [ -0.0020632500000000, -0.0013344000000000, -0.0051990900000000 ] - [ -0.0023103400000000, -0.0008647300000000, -0.0051554900000000 ] - [ -0.0024132600000000, -0.0008845700000000, -0.0053934600000000 ] - [ -0.0018491000000000, -0.0009374600000000, -0.0055774100000000 ] - [ -0.0012990600000000, -0.0000478100000000, 0.0021368000000000 ] - [ -0.0013148000000000, -0.0000636900000000, 0.0020587800000000 ] - [ -0.0001806300000000, 0.0007421900000000, 0.0002846400000000 ] - [ -0.0015357900000000, 0.0000498700000000, 0.0021489800000000 ] - [ -0.0010820700000000, -0.0014202100000000, 0.0014389400000000 ] - [ -0.0013043000000000, 0.0000981200000000, 0.0022614600000000 ] - [ -0.0013173400000000, -0.0000211300000000, 0.0021529100000000 ] - [ -0.0012880900000000, 0.0001274700000000, 0.0020142300000000 ] - [ -0.0089969000000000, 0.0019008000000000, -0.0029435200000000 ] - [ -0.0092360400000000, 0.0018293200000000, -0.0029719200000000 ] - [ -0.0091999200000000, 0.0017408100000000, -0.0030224800000000 ] - [ -0.0092052100000000, 0.0017741000000000, -0.0030200200000000 ] - [ -0.0250044600000000, -0.0038107000000000, -0.0010188700000000 ] - [ 0.0140796500000000, 0.0217846100000000, 0.0205779200000000 ] - [ -0.0236514200000000, -0.0020742500000000, -0.0005443500000000 ] - [ -0.0236041200000000, -0.0020068000000000, -0.0004735400000000 ] - [ 0.0092609300000000, -0.0016599200000000, 0.0030345200000000 ] - [ 0.0091001500000000, -0.0016716900000000, 0.0029201300000000 ] - [ 0.0091199600000000, -0.0017390400000000, 0.0030130800000000 ] - [ 0.0091126300000000, -0.0016584600000000, 0.0029432400000000 ] - [ 0.0236076100000000, 0.0020584500000000, 0.0004161300000000 ] - [ 0.0235702900000000, 0.0019311300000000, 0.0002360100000000 ] - [ 0.0242211100000000, 0.0017233200000000, 0.0013118100000000 ] - [ 0.0230503500000000, 0.0018164400000000, 0.0001721500000000 ] - [ 0.0365149400000000, -0.0126404400000000, -0.0107700700000000 ] - [ 0.0092158700000000, 0.0002515500000000, 0.0027926800000000 ] - [ 0.0091471200000000, 0.0017590500000000, 0.0029317700000000 ] - [ 0.0091267800000000, 0.0016187500000000, 0.0029268300000000 ] - [ -0.0089396900000000, -0.0019543800000000, -0.0030885900000000 ] - [ -0.0092782300000000, -0.0016981100000000, -0.0031750200000000 ] - [ -0.0096399900000000, -0.0017120900000000, -0.0030976700000000 ] - [ -0.0102719200000000, -0.0046981400000000, -0.0041863700000000 ] - [ -0.0236279100000000, 0.0020429700000000, -0.0004230700000000 ] - [ -0.0236626400000000, 0.0020926400000000, -0.0003565000000000 ] - [ -0.0237099500000000, 0.0020320100000000, -0.0004478500000000 ] - [ -0.0234389300000000, 0.0019083600000000, -0.0004483500000000 ] - [ 0.0237392800000000, -0.0019989100000000, 0.0003740800000000 ] - [ 0.0234959200000000, -0.0020077700000000, 0.0004195300000000 ] - [ 0.0236527800000000, -0.0020245200000000, 0.0004350800000000 ] - [ 0.0236236600000000, -0.0020264300000000, 0.0003882500000000 ] - [ 0.0010983600000000, 0.0035050500000000, -0.0003596100000000 ] - [ 0.0016343600000000, 0.0032391000000000, -0.0001050400000000 ] - [ 0.0015351300000000, 0.0033962500000000, -0.0006018400000000 ] - [ 0.0021610300000000, 0.0036400500000000, 0.0007387700000000 ] - [ 0.0012612800000000, -0.0033564700000000, -0.0003256600000000 ] - [ 0.0014262500000000, -0.0033166700000000, -0.0003467500000000 ] - [ 0.0014264900000000, -0.0032445400000000, -0.0002386400000000 ] - [ 0.0014097700000000, -0.0032467100000000, -0.0002039200000000 ] - [ -0.0539470300000000, 0.0106042400000000, -0.0185940700000000 ] - [ 0.0239922700000000, 0.0081777500000000, -0.0068217800000000 ] - [ 0.0218134500000000, 0.0069655700000000, -0.0077672600000000 ] - [ 0.0217715700000000, 0.0070197600000000, -0.0076913200000000 ] - [ -0.0062990500000000, -0.0092747000000000, 0.0005922400000000 ] - [ -0.0010703700000000, -0.0146252400000000, -0.0031192900000000 ] - [ -0.0077699100000000, -0.0096319100000000, 0.0007606100000000 ] - [ -0.0077959800000000, -0.0096479800000000, 0.0006739800000000 ] - [ 0.0077955500000000, 0.0096442500000000, -0.0006632900000000 ] - [ 0.0078085900000000, 0.0097368100000000, -0.0004138400000000 ] - [ 0.0075261000000000, 0.0095980600000000, -0.0009070200000000 ] - [ 0.0082060100000000, 0.0099320300000000, -0.0005132200000000 ] - [ -0.0078574900000000, 0.0097848200000000, 0.0006361300000000 ] - [ -0.0077427900000000, 0.0096284300000000, 0.0005997200000000 ] - [ -0.0076879400000000, 0.0096313600000000, 0.0006585000000000 ] - [ -0.0079841600000000, 0.0096702200000000, 0.0006526800000000 ] - [ -0.0014581600000000, 0.0031929400000000, 0.0002509300000000 ] - [ -0.0013814700000000, 0.0032500400000000, 0.0002729400000000 ] - [ -0.0014066100000000, 0.0032115000000000, 0.0001951700000000 ] - [ -0.0013969300000000, 0.0032428500000000, 0.0002986500000000 ] - [ -0.0023228500000000, 0.0037978200000000, -0.0004980000000000 ] - [ 0.0016649300000000, 0.0042680600000000, -0.0000800700000000 ] - [ 0.0012561400000000, 0.0040300700000000, -0.0000064900000000 ] - [ 0.0012689800000000, 0.0040586100000000, 0.0000995700000000 ] - [ 0.0076456100000000, -0.0097124700000000, -0.0005642200000000 ] - [ 0.0079052300000000, -0.0097932100000000, -0.0006592400000000 ] - [ 0.0077799600000000, -0.0096959200000000, -0.0006393700000000 ] - [ 0.0077640300000000, -0.0096737500000000, -0.0006091300000000 ] - [ 0.0011957300000000, -0.0040322300000000, -0.0000813700000000 ] - [ 0.0013221900000000, -0.0040831000000000, -0.0000070700000000 ] - [ 0.0012255600000000, -0.0040212500000000, -0.0000600400000000 ] - [ 0.0012849900000000, -0.0040727800000000, -0.0000024400000000 ] - [ -0.0012502900000000, -0.0039953000000000, 0.0001216400000000 ] - [ -0.0011952200000000, -0.0039898100000000, 0.0001163500000000 ] - [ -0.0011826700000000, -0.0037241300000000, 0.0000486400000000 ] - [ -0.0004505100000000, -0.0039504000000000, 0.0057870300000000 ] - [ -0.0013300000000000, 0.0040025700000000, 0.0000604900000000 ] - [ -0.0012576500000000, 0.0040566500000000, 0.0001535600000000 ] - [ -0.0012172300000000, 0.0040041300000000, 0.0000626100000000 ] - [ -0.0012454900000000, 0.0040258800000000, 0.0001082700000000 ] - [ -0.0218929300000000, -0.0068818000000000, 0.0081196800000000 ] - [ -0.0217049900000000, -0.0069880600000000, 0.0077524500000000 ] - [ -0.0211851600000000, -0.0069741100000000, 0.0076518400000000 ] - [ -0.0222814600000000, -0.0068025600000000, 0.0075882000000000 ] - [ -0.0218002900000000, 0.0067379200000000, 0.0077799400000000 ] - [ -0.0217891600000000, 0.0069490300000000, 0.0077349400000000 ] - [ -0.0217704200000000, 0.0069590100000000, 0.0077811700000000 ] - [ -0.0218080500000000, 0.0069467500000000, 0.0077801600000000 ] - [ 0.0013971800000000, -0.0084909300000000, 0.0053852000000000 ] - [ -0.0007767000000000, -0.0028398100000000, -0.0001471200000000 ] - [ -0.0013658400000000, -0.0032653500000000, 0.0003156700000000 ] - [ -0.0014126000000000, -0.0032409100000000, 0.0003357200000000 ] - [ 0.0218113800000000, -0.0070333000000000, -0.0078726500000000 ] - [ 0.0217936200000000, -0.0069864500000000, -0.0077653100000000 ] - [ 0.0218105400000000, -0.0068886800000000, -0.0078176900000000 ] - [ 0.0217949200000000, -0.0070047900000000, -0.0077343600000000 ]- atom: 73 displacement: [ -0.0099999842208327, 0.0000000000000000, -0.0000177646586516 ] forces: - [ 0.0012799700000000, -0.0000318300000000, 0.0058005100000000 ] - [ 0.0028406800000000, 0.0009956200000000, 0.0053786900000000 ] - [ 0.0021815800000000, 0.0008372600000000, 0.0053604300000000 ] - [ 0.0021197300000000, 0.0009862600000000, 0.0055344700000000 ] - [ 0.0010796400000000, -0.0005058000000000, -0.0018077500000000 ] - [ 0.0013702800000000, 0.0000120900000000, -0.0022040500000000 ] - [ 0.0013319200000000, -0.0000484700000000, -0.0021374100000000 ] - [ 0.0012661300000000, -0.0000309700000000, -0.0021027700000000 ] - [ 0.0017584200000000, -0.0005519200000000, -0.0027134200000000 ] - [ 0.0011824400000000, 0.0004212000000000, -0.0020465800000000 ] - [ 0.0012831700000000, 0.0000110200000000, -0.0020993800000000 ] - [ 0.0013206200000000, 0.0000084500000000, -0.0020981000000000 ] - [ 0.0021676000000000, -0.0008859500000000, 0.0054071700000000 ] - [ 0.0021626700000000, -0.0009050300000000, 0.0054463400000000 ] - [ 0.0021046000000000, -0.0008993900000000, 0.0053849700000000 ] - [ 0.0022030900000000, -0.0008444500000000, 0.0053858200000000 ] - [ -0.0021024300000000, 0.0008447200000000, -0.0053764400000000 ] - [ -0.0021378000000000, 0.0005771400000000, -0.0053454700000000 ] - [ -0.0021689700000000, 0.0008727000000000, -0.0053788800000000 ] - [ -0.0021676200000000, 0.0008760800000000, -0.0053835900000000 ] - [ -0.0022462800000000, -0.0004128700000000, -0.0055827300000000 ] - [ -0.0020255700000000, -0.0008774100000000, -0.0056415100000000 ] - [ -0.0019170600000000, -0.0008567600000000, -0.0054073900000000 ] - [ -0.0024832900000000, -0.0008037000000000, -0.0052206200000000 ] - [ -0.0013002000000000, -0.0000034300000000, 0.0021368300000000 ] - [ -0.0012838800000000, 0.0000120300000000, 0.0022135200000000 ] - [ -0.0024113600000000, -0.0007865400000000, 0.0039541300000000 ] - [ -0.0010613000000000, -0.0001032200000000, 0.0021161000000000 ] - [ -0.0015086600000000, 0.0014674600000000, 0.0028350200000000 ] - [ -0.0012930200000000, -0.0000474000000000, 0.0020116300000000 ] - [ -0.0012818100000000, 0.0000716100000000, 0.0021202800000000 ] - [ -0.0013107700000000, -0.0000772900000000, 0.0022591500000000 ] - [ -0.0093172800000000, 0.0015427000000000, -0.0030506200000000 ] - [ -0.0091250700000000, 0.0016584700000000, -0.0029973200000000 ] - [ -0.0091481200000000, 0.0017193000000000, -0.0029583600000000 ] - [ -0.0091450600000000, 0.0016993400000000, -0.0029411400000000 ] - [ -0.0223032700000000, -0.0002454500000000, 0.0001329900000000 ] - [ -0.0632123200000000, -0.0265226300000000, -0.0224533000000000 ] - [ -0.0236130300000000, -0.0019863800000000, -0.0003088600000000 ] - [ -0.0236568300000000, -0.0020321500000000, -0.0003892900000000 ] - [ 0.0091023900000000, -0.0018017700000000, 0.0029442100000000 ] - [ 0.0092415200000000, -0.0018027400000000, 0.0030599600000000 ] - [ 0.0092224000000000, -0.0017245400000000, 0.0029486900000000 ] - [ 0.0092222300000000, -0.0018139000000000, 0.0030395600000000 ] - [ 0.0236531900000000, 0.0019948100000000, 0.0004519200000000 ] - [ 0.0236944200000000, 0.0021019100000000, 0.0006241300000000 ] - [ 0.0230338600000000, 0.0023099500000000, -0.0004342900000000 ] - [ 0.0242087400000000, 0.0022196500000000, 0.0006892200000000 ] - [ -0.0174902000000000, 0.0153217600000000, 0.0163932300000000 ] - [ 0.0090950400000000, 0.0031382900000000, 0.0032041600000000 ] - [ 0.0092052000000000, 0.0017350300000000, 0.0030373300000000 ] - [ 0.0092067800000000, 0.0018424700000000, 0.0030635600000000 ] - [ -0.0093667500000000, -0.0014706400000000, -0.0029107400000000 ] - [ -0.0090750600000000, -0.0017620500000000, -0.0028171100000000 ] - [ -0.0087073100000000, -0.0017473200000000, -0.0029197700000000 ] - [ -0.0080671800000000, 0.0012541100000000, -0.0018088100000000 ] - [ -0.0236281200000000, 0.0019964800000000, -0.0004421800000000 ] - [ -0.0235995200000000, 0.0019541600000000, -0.0005048800000000 ] - [ -0.0235590800000000, 0.0020160300000000, -0.0004196900000000 ] - [ -0.0238231100000000, 0.0021346500000000, -0.0004134500000000 ] - [ 0.0235272700000000, -0.0020488500000000, 0.0004908800000000 ] - [ 0.0237681800000000, -0.0020393400000000, 0.0004492600000000 ] - [ 0.0236114500000000, -0.0020319900000000, 0.0004251100000000 ] - [ 0.0236411000000000, -0.0020204800000000, 0.0004708300000000 ] - [ 0.0017190500000000, 0.0030028900000000, -0.0001617000000000 ] - [ 0.0011847900000000, 0.0032657500000000, -0.0004066700000000 ] - [ 0.0012832500000000, 0.0031135300000000, 0.0000845400000000 ] - [ 0.0006466800000000, 0.0028599200000000, -0.0012630700000000 ] - [ 0.0015530600000000, -0.0031563600000000, -0.0001878900000000 ] - [ 0.0013940100000000, -0.0031867200000000, -0.0001607300000000 ] - [ 0.0013916700000000, -0.0032600000000000, -0.0002747800000000 ] - [ 0.0014082100000000, -0.0032567800000000, -0.0003080100000000 ] - [ 0.0987766600000000, 0.0048632100000000, 0.0044994700000000 ] - [ 0.0196106700000000, 0.0057792800000000, -0.0086758600000000 ] - [ 0.0217583700000000, 0.0069721700000000, -0.0077600400000000 ] - [ 0.0218004100000000, 0.0069159100000000, -0.0078384900000000 ] - [ -0.0092052300000000, -0.0100429800000000, 0.0007017000000000 ] - [ -0.0145885500000000, -0.0046832800000000, 0.0044203600000000 ] - [ -0.0077790000000000, -0.0097132700000000, 0.0005289700000000 ] - [ -0.0077535100000000, -0.0096972900000000, 0.0006163100000000 ] - [ 0.0077554000000000, 0.0097017100000000, -0.0006289500000000 ] - [ 0.0077400400000000, 0.0096091600000000, -0.0008748500000000 ] - [ 0.0080266900000000, 0.0097443000000000, -0.0003867100000000 ] - [ 0.0073451200000000, 0.0094131100000000, -0.0007770700000000 ] - [ -0.0076939000000000, 0.0095599400000000, 0.0006536500000000 ] - [ -0.0078037600000000, 0.0097178000000000, 0.0006899900000000 ] - [ -0.0078613700000000, 0.0097115600000000, 0.0006350700000000 ] - [ -0.0075645300000000, 0.0096733100000000, 0.0006406100000000 ] - [ -0.0013599500000000, 0.0033087700000000, 0.0002597400000000 ] - [ -0.0014342600000000, 0.0032558000000000, 0.0002420200000000 ] - [ -0.0014108200000000, 0.0032912000000000, 0.0003165900000000 ] - [ -0.0014207900000000, 0.0032607200000000, 0.0002154000000000 ] - [ 0.0047815400000000, 0.0042499900000000, 0.0004002000000000 ] - [ 0.0008230100000000, 0.0037859300000000, 0.0000024100000000 ] - [ 0.0012287600000000, 0.0040166600000000, -0.0000803200000000 ] - [ 0.0012180000000000, 0.0039910000000000, -0.0001839900000000 ] - [ 0.0079039600000000, -0.0096362700000000, -0.0007259900000000 ] - [ 0.0076462100000000, -0.0095563600000000, -0.0006313400000000 ] - [ 0.0077687600000000, -0.0096507500000000, -0.0006523500000000 ] - [ 0.0077854000000000, -0.0096718100000000, -0.0006832000000000 ] - [ 0.0012913900000000, -0.0040183600000000, -0.0000001400000000 ] - [ 0.0011635700000000, -0.0039650200000000, -0.0000765000000000 ] - [ 0.0012625800000000, -0.0040283500000000, -0.0000253100000000 ] - [ 0.0012005700000000, -0.0039745700000000, -0.0000820600000000 ] - [ -0.0012397600000000, -0.0040574700000000, -0.0000416700000000 ] - [ -0.0012910200000000, -0.0040590600000000, -0.0000333000000000 ] - [ -0.0013037100000000, -0.0043249900000000, 0.0000399100000000 ] - [ -0.0020576300000000, -0.0041010900000000, -0.0057452000000000 ] - [ -0.0011604400000000, 0.0040458300000000, 0.0000220600000000 ] - [ -0.0012280500000000, 0.0039907600000000, -0.0000702500000000 ] - [ -0.0012690400000000, 0.0040442300000000, 0.0000197900000000 ] - [ -0.0012426900000000, 0.0040246800000000, -0.0000257500000000 ] - [ -0.0216857900000000, -0.0070500000000000, 0.0074097600000000 ] - [ -0.0218666400000000, -0.0069483100000000, 0.0077748500000000 ] - [ -0.0223807700000000, -0.0069622600000000, 0.0078754100000000 ] - [ -0.0212937400000000, -0.0071333000000000, 0.0079354700000000 ] - [ -0.0217764200000000, 0.0071937000000000, 0.0077488600000000 ] - [ -0.0217858600000000, 0.0069834100000000, 0.0077944400000000 ] - [ -0.0218018500000000, 0.0069774200000000, 0.0077461800000000 ] - [ -0.0217646700000000, 0.0069881500000000, 0.0077484500000000 ] - [ -0.0041746100000000, 0.0019125000000000, -0.0048258300000000 ] - [ -0.0020392800000000, -0.0036599900000000, 0.0006626000000000 ] - [ -0.0014516700000000, -0.0032408100000000, 0.0001983600000000 ] - [ -0.0014061500000000, -0.0032613500000000, 0.0001723200000000 ] - [ 0.0217617400000000, -0.0069053100000000, -0.0076576700000000 ] - [ 0.0217769200000000, -0.0069514200000000, -0.0077622300000000 ] - [ 0.0217613500000000, -0.0070477300000000, -0.0077099400000000 ] - [ 0.0217786500000000, -0.0069332000000000, -0.0077918700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027435200000000, 0.0034945900000000, 0.0045024700000000 ] - [ 0.0022737700000000, 0.0009494300000000, 0.0054602100000000 ] - [ 0.0022237200000000, 0.0009014800000000, 0.0052988000000000 ] - [ 0.0021413000000000, 0.0008807300000000, 0.0053518300000000 ] - [ 0.0012634500000000, -0.0002688000000000, -0.0019806600000000 ] - [ 0.0012884700000000, -0.0001167600000000, -0.0021013200000000 ] - [ 0.0013169100000000, -0.0000685500000000, -0.0021632300000000 ] - [ 0.0012422800000000, -0.0000903000000000, -0.0022049100000000 ] - [ 0.0016507100000000, -0.0001696500000000, -0.0022090900000000 ] - [ 0.0009852100000000, -0.0003474900000000, -0.0022711400000000 ] - [ 0.0013035400000000, 0.0000305300000000, -0.0021685100000000 ] - [ 0.0013050000000000, 0.0000145600000000, -0.0021552700000000 ] - [ 0.0021756100000000, -0.0008958700000000, 0.0053803900000000 ] - [ 0.0021572000000000, -0.0008967200000000, 0.0053825700000000 ] - [ 0.0021885700000000, -0.0012012600000000, 0.0053945900000000 ] - [ 0.0021505200000000, -0.0009367900000000, 0.0054268900000000 ] - [ -0.0022601000000000, 0.0008555600000000, -0.0053875800000000 ] - [ -0.0020231100000000, 0.0005284200000000, -0.0051862600000000 ] - [ -0.0021669100000000, 0.0008667900000000, -0.0054422900000000 ] - [ -0.0021683900000000, 0.0008692800000000, -0.0054335400000000 ] - [ -0.0028443000000000, -0.0008718300000000, -0.0059605600000000 ] - [ -0.0020087900000000, -0.0007139400000000, -0.0055825300000000 ] - [ -0.0021453300000000, -0.0008447200000000, -0.0054315100000000 ] - [ -0.0021576400000000, -0.0007856800000000, -0.0054948800000000 ] - [ -0.0012774600000000, -0.0000210800000000, 0.0020752100000000 ] - [ -0.0013250800000000, -0.0000094800000000, 0.0021022100000000 ] - [ -0.0005797800000000, 0.0007116700000000, 0.0006635200000000 ] - [ -0.0012120700000000, 0.0000483900000000, 0.0024004800000000 ] - [ -0.0023189400000000, 0.0031218300000000, 0.0047746800000000 ] - [ -0.0012028300000000, 0.0000848500000000, 0.0021714900000000 ] - [ -0.0012995200000000, 0.0000433700000000, 0.0021342700000000 ] - [ -0.0012975100000000, 0.0000342400000000, 0.0021292000000000 ] - [ -0.0093931900000000, 0.0013695700000000, -0.0033883400000000 ] - [ -0.0091447100000000, 0.0014829100000000, -0.0030033900000000 ] - [ -0.0091605800000000, 0.0017042400000000, -0.0030039700000000 ] - [ -0.0091875700000000, 0.0016944900000000, -0.0030027400000000 ] - [ -0.0242636900000000, -0.0026320200000000, -0.0008415100000000 ] - [ 0.0019195600000000, 0.0162077600000000, 0.0137731500000000 ] - [ -0.0236318300000000, -0.0020100700000000, -0.0005371800000000 ] - [ -0.0236373000000000, -0.0020129200000000, -0.0004588100000000 ] - [ 0.0092539600000000, -0.0019634400000000, 0.0030261300000000 ] - [ 0.0091971400000000, -0.0018077400000000, 0.0030184500000000 ] - [ 0.0091045000000000, -0.0018186300000000, 0.0030135300000000 ] - [ 0.0091560300000000, -0.0017888500000000, 0.0029727200000000 ] - [ 0.0236750300000000, 0.0021797000000000, 0.0004155000000000 ] - [ 0.0235809600000000, 0.0020764600000000, 0.0004067500000000 ] - [ 0.0233121000000000, 0.0032606100000000, -0.0007411300000000 ] - [ 0.0237070300000000, 0.0020139500000000, 0.0003305700000000 ] - [ -0.0077444300000000, 0.0248125700000000, 0.0167478100000000 ] - [ 0.0093412400000000, 0.0029314400000000, 0.0038083000000000 ] - [ 0.0091908500000000, 0.0017637300000000, 0.0029763400000000 ] - [ 0.0091342500000000, 0.0017968300000000, 0.0029655000000000 ] - [ -0.0094955300000000, -0.0014517900000000, -0.0030224700000000 ] - [ -0.0091599300000000, -0.0017015400000000, -0.0030184400000000 ] - [ -0.0089299300000000, -0.0012679100000000, -0.0027966300000000 ] - [ -0.0091587400000000, -0.0011738200000000, -0.0032390000000000 ] - [ -0.0236787900000000, 0.0019121900000000, -0.0004882000000000 ] - [ -0.0235120800000000, 0.0020124600000000, -0.0005176500000000 ] - [ -0.0236175000000000, 0.0020119400000000, -0.0004412900000000 ] - [ -0.0236418000000000, 0.0018428100000000, -0.0003785400000000 ] - [ 0.0235488200000000, -0.0022119200000000, 0.0004897100000000 ] - [ 0.0235278500000000, -0.0019930700000000, 0.0004286900000000 ] - [ 0.0236235000000000, -0.0019669800000000, 0.0004037100000000 ] - [ 0.0236228500000000, -0.0020143200000000, 0.0004164800000000 ] - [ 0.0015671400000000, 0.0027587000000000, 0.0001554900000000 ] - [ 0.0014584900000000, 0.0031800600000000, -0.0002499800000000 ] - [ 0.0013418500000000, 0.0028884500000000, -0.0002650000000000 ] - [ 0.0012367700000000, 0.0031805500000000, -0.0004760200000000 ] - [ 0.0016534500000000, -0.0026847600000000, 0.0001953900000000 ] - [ 0.0013421300000000, -0.0030697800000000, -0.0002019500000000 ] - [ 0.0014004500000000, -0.0032300600000000, -0.0002198400000000 ] - [ 0.0014107000000000, -0.0032277700000000, -0.0002290500000000 ] - [ 0.0244283500000000, -0.0464754600000000, -0.0364376800000000 ] - [ 0.0229977000000000, 0.0065089300000000, -0.0082844200000000 ] - [ 0.0217817700000000, 0.0069478700000000, -0.0077340700000000 ] - [ 0.0218368400000000, 0.0069579100000000, -0.0077248700000000 ] - [ -0.0081088900000000, -0.0097698900000000, 0.0005966400000000 ] - [ -0.0154274200000000, -0.0097463900000000, -0.0004298100000000 ] - [ -0.0077813000000000, -0.0096679900000000, 0.0006772900000000 ] - [ -0.0077827700000000, -0.0096775900000000, 0.0006690700000000 ] - [ 0.0078165300000000, 0.0095487400000000, -0.0007860900000000 ] - [ 0.0078379000000000, 0.0096122600000000, -0.0007397200000000 ] - [ 0.0074173000000000, 0.0095979700000000, 0.0004385100000000 ] - [ 0.0077167300000000, 0.0096456100000000, -0.0006146500000000 ] - [ -0.0076900000000000, 0.0097709800000000, 0.0007348800000000 ] - [ -0.0078117300000000, 0.0096686100000000, 0.0006613800000000 ] - [ -0.0078036300000000, 0.0097089900000000, 0.0006200800000000 ] - [ -0.0078608200000000, 0.0098825000000000, 0.0005007700000000 ] - [ -0.0014195200000000, 0.0033339000000000, 0.0003045500000000 ] - [ -0.0014043400000000, 0.0032870300000000, 0.0002864800000000 ] - [ -0.0014123000000000, 0.0033196400000000, 0.0002884600000000 ] - [ -0.0013668100000000, 0.0033580200000000, 0.0002901400000000 ] - [ 0.0017880700000000, 0.0087623200000000, 0.0045385200000000 ] - [ 0.0013538800000000, 0.0039886300000000, -0.0000652000000000 ] - [ 0.0012222800000000, 0.0039640200000000, -0.0000363700000000 ] - [ 0.0012496500000000, 0.0039965800000000, -0.0000350000000000 ] - [ 0.0077739100000000, -0.0092871000000000, -0.0006587100000000 ] - [ 0.0077921300000000, -0.0094590700000000, -0.0006816300000000 ] - [ 0.0077640000000000, -0.0096694300000000, -0.0006296500000000 ] - [ 0.0077870400000000, -0.0096641700000000, -0.0006243700000000 ] - [ 0.0011936800000000, -0.0038831100000000, -0.0001409600000000 ] - [ 0.0012289600000000, -0.0039729000000000, -0.0000606400000000 ] - [ 0.0011785400000000, -0.0039696500000000, -0.0000510700000000 ] - [ 0.0012321900000000, -0.0039981000000000, -0.0000364500000000 ] - [ -0.0012441300000000, -0.0040533300000000, 0.0001270900000000 ] - [ -0.0012562800000000, -0.0040467000000000, 0.0000632500000000 ] - [ -0.0012844200000000, -0.0043072200000000, 0.0000394600000000 ] - [ -0.0025314700000000, -0.0068180200000000, 0.0015661700000000 ] - [ -0.0011713700000000, 0.0041339100000000, 0.0000406600000000 ] - [ -0.0013299400000000, 0.0041332500000000, 0.0000749100000000 ] - [ -0.0012490100000000, 0.0040341100000000, 0.0000464000000000 ] - [ -0.0012349200000000, 0.0040557000000000, 0.0000155700000000 ] - [ -0.0217028900000000, -0.0070598600000000, 0.0076455900000000 ] - [ -0.0218068700000000, -0.0070147500000000, 0.0077436100000000 ] - [ -0.0217923400000000, -0.0070346300000000, 0.0077792700000000 ] - [ -0.0216199200000000, -0.0070191600000000, 0.0077879100000000 ] - [ -0.0215565400000000, 0.0070752200000000, 0.0077428800000000 ] - [ -0.0217693000000000, 0.0071246700000000, 0.0077096300000000 ] - [ -0.0217775600000000, 0.0069714800000000, 0.0077739400000000 ] - [ -0.0217667400000000, 0.0069739400000000, 0.0077757400000000 ] - [ -0.0045990300000000, -0.0005069700000000, -0.0030177700000000 ] - [ -0.0012544100000000, -0.0033945200000000, 0.0001264800000000 ] - [ -0.0014383200000000, -0.0032789600000000, 0.0003014200000000 ] - [ -0.0013934400000000, -0.0033062500000000, 0.0003221900000000 ] - [ 0.0217055300000000, -0.0068223400000000, -0.0076601300000000 ] - [ 0.0218220500000000, -0.0069441800000000, -0.0077400500000000 ] - [ 0.0218497300000000, -0.0068224400000000, -0.0078221600000000 ] - [ 0.0218025500000000, -0.0069433900000000, -0.0077761100000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015462100000000, -0.0018415200000000, 0.0063531500000000 ] - [ 0.0020620900000000, 0.0007905300000000, 0.0053436200000000 ] - [ 0.0021068200000000, 0.0008374600000000, 0.0055026000000000 ] - [ 0.0021888000000000, 0.0008580400000000, 0.0054495600000000 ] - [ 0.0013345000000000, 0.0002122100000000, -0.0022871000000000 ] - [ 0.0013121800000000, 0.0000654800000000, -0.0021702000000000 ] - [ 0.0012832100000000, 0.0000173600000000, -0.0021087500000000 ] - [ 0.0013572500000000, 0.0000393500000000, -0.0020669500000000 ] - [ 0.0009489200000000, 0.0002180300000000, -0.0020667300000000 ] - [ 0.0016134200000000, 0.0003958100000000, -0.0020014300000000 ] - [ 0.0012958400000000, 0.0000193600000000, -0.0021031900000000 ] - [ 0.0012949500000000, 0.0000357600000000, -0.0021164300000000 ] - [ 0.0021550000000000, -0.0008434100000000, 0.0054215100000000 ] - [ 0.0021725300000000, -0.0008433900000000, 0.0054194400000000 ] - [ 0.0021405600000000, -0.0005368800000000, 0.0054080000000000 ] - [ 0.0021796800000000, -0.0008027400000000, 0.0053753100000000 ] - [ -0.0020698000000000, 0.0008823300000000, -0.0054134400000000 ] - [ -0.0023036100000000, 0.0012074500000000, -0.0056137400000000 ] - [ -0.0021626900000000, 0.0008721300000000, -0.0053604800000000 ] - [ -0.0021614400000000, 0.0008695200000000, -0.0053686900000000 ] - [ -0.0014918300000000, -0.0008546600000000, -0.0048523900000000 ] - [ -0.0023208900000000, -0.0010240400000000, -0.0052200400000000 ] - [ -0.0021845300000000, -0.0008945400000000, -0.0053706600000000 ] - [ -0.0021719800000000, -0.0009527500000000, -0.0053074100000000 ] - [ -0.0013219200000000, -0.0000288500000000, 0.0021959800000000 ] - [ -0.0012744700000000, -0.0000408800000000, 0.0021691900000000 ] - [ -0.0020105100000000, -0.0007619500000000, 0.0035912500000000 ] - [ -0.0013877700000000, -0.0000990600000000, 0.0018724600000000 ] - [ -0.0003080300000000, -0.0029886900000000, -0.0004236100000000 ] - [ -0.0013960800000000, -0.0000332500000000, 0.0021001200000000 ] - [ -0.0012998800000000, 0.0000075400000000, 0.0021374600000000 ] - [ -0.0013013500000000, 0.0000161200000000, 0.0021422300000000 ] - [ -0.0089658000000000, 0.0020902100000000, -0.0026003600000000 ] - [ -0.0091902200000000, 0.0019762300000000, -0.0029919500000000 ] - [ -0.0091871300000000, 0.0017543700000000, -0.0029694000000000 ] - [ -0.0091777300000000, 0.0017695300000000, -0.0029648500000000 ] - [ -0.0230181600000000, -0.0013856000000000, -0.0000191100000000 ] - [ -0.0493369800000000, -0.0200584700000000, -0.0147674000000000 ] - [ -0.0236325700000000, -0.0020265000000000, -0.0003271200000000 ] - [ -0.0236325200000000, -0.0020242500000000, -0.0004108300000000 ] - [ 0.0091028100000000, -0.0015132300000000, 0.0029502900000000 ] - [ 0.0091501300000000, -0.0016651300000000, 0.0029654600000000 ] - [ 0.0092390200000000, -0.0016296900000000, 0.0029697200000000 ] - [ 0.0092122200000000, -0.0017000500000000, 0.0029856700000000 ] - [ 0.0235916000000000, 0.0018659500000000, 0.0004438900000000 ] - [ 0.0236800100000000, 0.0019791500000000, 0.0004691400000000 ] - [ 0.0239497900000000, 0.0007533500000000, 0.0015940000000000 ] - [ 0.0235568600000000, 0.0020130300000000, 0.0005317300000000 ] - [ 0.0268040100000000, -0.0217987300000000, -0.0111304400000000 ] - [ 0.0090155600000000, 0.0005380500000000, 0.0022226700000000 ] - [ 0.0091507900000000, 0.0016970400000000, 0.0030221000000000 ] - [ 0.0092287600000000, 0.0016789800000000, 0.0030011600000000 ] - [ -0.0088498100000000, -0.0020091500000000, -0.0029782200000000 ] - [ -0.0091874000000000, -0.0017513200000000, -0.0029617400000000 ] - [ -0.0094221600000000, -0.0022023200000000, -0.0031885100000000 ] - [ -0.0091864000000000, -0.0022930600000000, -0.0027666900000000 ] - [ -0.0235848400000000, 0.0021194600000000, -0.0003797500000000 ] - [ -0.0237525200000000, 0.0020250200000000, -0.0003428100000000 ] - [ -0.0236485400000000, 0.0020423200000000, -0.0004257400000000 ] - [ -0.0236282600000000, 0.0022176300000000, -0.0004874500000000 ] - [ 0.0237130900000000, -0.0018245300000000, 0.0003778900000000 ] - [ 0.0237348000000000, -0.0020397700000000, 0.0004383100000000 ] - [ 0.0236368300000000, -0.0020738100000000, 0.0004626300000000 ] - [ 0.0236480700000000, -0.0020297400000000, 0.0004494600000000 ] - [ 0.0012523700000000, 0.0037446100000000, -0.0006708100000000 ] - [ 0.0013615600000000, 0.0033199300000000, -0.0002572500000000 ] - [ 0.0014745500000000, 0.0036132300000000, -0.0002488700000000 ] - [ 0.0015834200000000, 0.0033246600000000, -0.0000340100000000 ] - [ 0.0011671700000000, -0.0038139100000000, -0.0007004000000000 ] - [ 0.0014757400000000, -0.0034333100000000, -0.0003095500000000 ] - [ 0.0014176000000000, -0.0032729800000000, -0.0002897800000000 ] - [ 0.0014075000000000, -0.0032750500000000, -0.0002807400000000 ] - [ 0.0185733200000000, 0.0607600300000000, 0.0213796700000000 ] - [ 0.0205973800000000, 0.0074176000000000, -0.0072449800000000 ] - [ 0.0217907200000000, 0.0069869600000000, -0.0077945300000000 ] - [ 0.0217340800000000, 0.0069788000000000, -0.0078021200000000 ] - [ -0.0074150200000000, -0.0095816100000000, 0.0006835300000000 ] - [ -0.0001549200000000, -0.0096036800000000, 0.0017326000000000 ] - [ -0.0077683400000000, -0.0096782800000000, 0.0006141300000000 ] - [ -0.0077653500000000, -0.0096692500000000, 0.0006215700000000 ] - [ 0.0077317900000000, 0.0097991900000000, -0.0005037200000000 ] - [ 0.0077133100000000, 0.0097302700000000, -0.0005543200000000 ] - [ 0.0081361500000000, 0.0097487200000000, -0.0017304400000000 ] - [ 0.0078320200000000, 0.0097001600000000, -0.0006768400000000 ] - [ -0.0078583400000000, 0.0095749400000000, 0.0005581700000000 ] - [ -0.0077379400000000, 0.0096768500000000, 0.0006305900000000 ] - [ -0.0077465900000000, 0.0096354700000000, 0.0006718900000000 ] - [ -0.0076891800000000, 0.0094615100000000, 0.0007905200000000 ] - [ -0.0013974900000000, 0.0031718300000000, 0.0002092500000000 ] - [ -0.0014130000000000, 0.0032173500000000, 0.0002263800000000 ] - [ -0.0014045000000000, 0.0031853800000000, 0.0002240400000000 ] - [ -0.0014496400000000, 0.0031492900000000, 0.0002257300000000 ] - [ 0.0007184600000000, -0.0008064500000000, -0.0047086300000000 ] - [ 0.0011331400000000, 0.0040585800000000, -0.0000220100000000 ] - [ 0.0012648300000000, 0.0040856200000000, -0.0000477700000000 ] - [ 0.0012347600000000, 0.0040489400000000, -0.0000491300000000 ] - [ 0.0077761200000000, -0.0100553100000000, -0.0006355200000000 ] - [ 0.0077591300000000, -0.0098819900000000, -0.0006118000000000 ] - [ 0.0077860700000000, -0.0096763400000000, -0.0006619300000000 ] - [ 0.0077627400000000, -0.0096804500000000, -0.0006673500000000 ] - [ 0.0012934700000000, -0.0041665100000000, 0.0000566100000000 ] - [ 0.0012574100000000, -0.0040756400000000, -0.0000229500000000 ] - [ 0.0013083900000000, -0.0040793700000000, -0.0000330400000000 ] - [ 0.0012526900000000, -0.0040483800000000, -0.0000486100000000 ] - [ -0.0012427800000000, -0.0039970400000000, -0.0000421300000000 ] - [ -0.0012333700000000, -0.0040069300000000, 0.0000208800000000 ] - [ -0.0012033500000000, -0.0037486400000000, 0.0000440300000000 ] - [ 0.0000581900000000, -0.0012339000000000, -0.0014657600000000 ] - [ -0.0013150900000000, 0.0039174000000000, 0.0000421000000000 ] - [ -0.0011590700000000, 0.0039183500000000, 0.0000086600000000 ] - [ -0.0012387400000000, 0.0040160900000000, 0.0000363600000000 ] - [ -0.0012530500000000, 0.0039952300000000, 0.0000674300000000 ] - [ -0.0218709400000000, -0.0068774500000000, 0.0078780700000000 ] - [ -0.0217667300000000, -0.0069189800000000, 0.0077859300000000 ] - [ -0.0217805300000000, -0.0069032600000000, 0.0077488900000000 ] - [ -0.0219499900000000, -0.0069152200000000, 0.0077443700000000 ] - [ -0.0220142700000000, 0.0068628600000000, 0.0077849200000000 ] - [ -0.0218032500000000, 0.0068113200000000, 0.0078183200000000 ] - [ -0.0217961100000000, 0.0069637300000000, 0.0077543000000000 ] - [ -0.0218067600000000, 0.0069601900000000, 0.0077530500000000 ] - [ 0.0017976500000000, -0.0059781400000000, 0.0035196600000000 ] - [ -0.0015592300000000, -0.0031117300000000, 0.0003861400000000 ] - [ -0.0013794000000000, -0.0032254200000000, 0.0002110500000000 ] - [ -0.0014237400000000, -0.0032007900000000, 0.0001936000000000 ] - [ 0.0218651200000000, -0.0071119500000000, -0.0078660800000000 ] - [ 0.0217507300000000, -0.0069913700000000, -0.0077872000000000 ] - [ 0.0217218700000000, -0.0071144900000000, -0.0077056500000000 ] - [ 0.0217688200000000, -0.0069940600000000, -0.0077509000000000 ]- atom: 73 displacement: [ -0.0039971245787133, 0.0000000000000000, 0.0091664057897437 ] forces: - [ 0.0018150500000000, -0.0001558000000000, 0.0062404600000000 ] - [ 0.0023636700000000, 0.0008332000000000, 0.0054981000000000 ] - [ 0.0021931500000000, 0.0008514500000000, 0.0052475500000000 ] - [ 0.0021650200000000, 0.0008182900000000, 0.0052612600000000 ] - [ 0.0012019000000000, -0.0001452200000000, -0.0020561400000000 ] - [ 0.0013507600000000, -0.0000116600000000, -0.0021418900000000 ] - [ 0.0013113900000000, -0.0000594000000000, -0.0022106300000000 ] - [ 0.0012747300000000, -0.0000842200000000, -0.0022131600000000 ] - [ 0.0017985600000000, -0.0004981500000000, -0.0021706700000000 ] - [ 0.0011259500000000, -0.0000971800000000, -0.0019768000000000 ] - [ 0.0012858800000000, 0.0000677500000000, -0.0022437600000000 ] - [ 0.0013100000000000, 0.0000335100000000, -0.0021926900000000 ] - [ 0.0021756400000000, -0.0008592000000000, 0.0053331600000000 ] - [ 0.0021523000000000, -0.0008722100000000, 0.0053504800000000 ] - [ 0.0021169800000000, -0.0010337300000000, 0.0054953600000000 ] - [ 0.0021581700000000, -0.0009130100000000, 0.0054843000000000 ] - [ -0.0021242400000000, 0.0009079700000000, -0.0052581300000000 ] - [ -0.0021377100000000, 0.0007380900000000, -0.0051996700000000 ] - [ -0.0021629700000000, 0.0008523700000000, -0.0054787200000000 ] - [ -0.0021563700000000, 0.0008565200000000, -0.0054662800000000 ] - [ -0.0020542000000000, -0.0008138400000000, -0.0046298600000000 ] - [ -0.0019926400000000, -0.0008357100000000, -0.0055658400000000 ] - [ -0.0021811000000000, -0.0008406800000000, -0.0054659200000000 ] - [ -0.0022128700000000, -0.0008085200000000, -0.0054862900000000 ] - [ -0.0012678900000000, -0.0000473600000000, 0.0020262200000000 ] - [ -0.0013247100000000, -0.0000306300000000, 0.0020814800000000 ] - [ -0.0038914600000000, -0.0019279500000000, 0.0070606000000000 ] - [ -0.0013393200000000, 0.0000661400000000, 0.0024209500000000 ] - [ -0.0018469900000000, 0.0031085800000000, 0.0037610700000000 ] - [ -0.0012648400000000, 0.0000518300000000, 0.0021398900000000 ] - [ -0.0012874900000000, 0.0000603900000000, 0.0020486800000000 ] - [ -0.0012878700000000, 0.0000842200000000, 0.0020499400000000 ] - [ -0.0092299200000000, 0.0015049200000000, -0.0031417200000000 ] - [ -0.0091118400000000, 0.0016378300000000, -0.0029192600000000 ] - [ -0.0092023100000000, 0.0017239400000000, -0.0030585000000000 ] - [ -0.0092099400000000, 0.0017311000000000, -0.0030566500000000 ] - [ -0.0233902500000000, -0.0006516000000000, 0.0001580400000000 ] - [ -0.0194472700000000, 0.0005426200000000, 0.0073797900000000 ] - [ -0.0235887700000000, -0.0020227600000000, -0.0006764300000000 ] - [ -0.0236111600000000, -0.0020264100000000, -0.0005191100000000 ] - [ 0.0091161000000000, -0.0018506800000000, 0.0029326800000000 ] - [ 0.0091964000000000, -0.0018000900000000, 0.0030069400000000 ] - [ 0.0092757100000000, -0.0016401200000000, 0.0030259000000000 ] - [ 0.0091622300000000, -0.0016709600000000, 0.0029981600000000 ] - [ 0.0238160200000000, 0.0019559200000000, 0.0002815600000000 ] - [ 0.0234907600000000, 0.0020244100000000, 0.0003268200000000 ] - [ 0.0234695500000000, 0.0022228200000000, -0.0002013300000000 ] - [ 0.0236356700000000, 0.0020330000000000, 0.0008232100000000 ] - [ -0.0148163900000000, 0.0202940400000000, 0.0236070500000000 ] - [ 0.0099193000000000, 0.0029041800000000, 0.0036232600000000 ] - [ 0.0091122100000000, 0.0016973800000000, 0.0028915000000000 ] - [ 0.0091027200000000, 0.0017370900000000, 0.0029378600000000 ] - [ -0.0098780600000000, -0.0011768500000000, -0.0031038100000000 ] - [ -0.0091687300000000, -0.0017815500000000, -0.0030402300000000 ] - [ -0.0086525700000000, -0.0015061400000000, -0.0028564200000000 ] - [ -0.0092127400000000, -0.0032714800000000, -0.0029920600000000 ] - [ -0.0236937300000000, 0.0019674200000000, -0.0004589700000000 ] - [ -0.0235354900000000, 0.0020151300000000, -0.0004730800000000 ] - [ -0.0235833800000000, 0.0019904600000000, -0.0004991000000000 ] - [ -0.0236740600000000, 0.0020697500000000, -0.0004748300000000 ] - [ 0.0236161200000000, -0.0020747700000000, 0.0004788100000000 ] - [ 0.0236295000000000, -0.0020201600000000, 0.0004485500000000 ] - [ 0.0236333000000000, -0.0019933700000000, 0.0003412800000000 ] - [ 0.0236190600000000, -0.0019904600000000, 0.0003772500000000 ] - [ 0.0016827600000000, 0.0027402100000000, 0.0008205500000000 ] - [ 0.0013817800000000, 0.0032235100000000, -0.0002298800000000 ] - [ 0.0012288000000000, 0.0030985000000000, -0.0000125700000000 ] - [ 0.0019387100000000, 0.0034499000000000, 0.0005494600000000 ] - [ 0.0015612800000000, -0.0029445700000000, -0.0003232800000000 ] - [ 0.0013703000000000, -0.0032112700000000, -0.0003122600000000 ] - [ 0.0014071700000000, -0.0032082200000000, -0.0001534300000000 ] - [ 0.0014201600000000, -0.0032154700000000, -0.0001729300000000 ] - [ 0.0414771200000000, -0.0205422500000000, -0.0425046100000000 ] - [ 0.0217662400000000, 0.0060114100000000, -0.0085740500000000 ] - [ 0.0217693400000000, 0.0069938600000000, -0.0076853100000000 ] - [ 0.0218573900000000, 0.0069800000000000, -0.0076390500000000 ] - [ -0.0074602500000000, -0.0104615300000000, 0.0001337900000000 ] - [ -0.0135663900000000, -0.0087608900000000, 0.0012107700000000 ] - [ -0.0077814900000000, -0.0096251800000000, 0.0007861300000000 ] - [ -0.0077867600000000, -0.0096397800000000, 0.0007279400000000 ] - [ 0.0075976600000000, 0.0097203700000000, -0.0004720900000000 ] - [ 0.0078492600000000, 0.0096436200000000, -0.0007051800000000 ] - [ 0.0076137100000000, 0.0097798600000000, -0.0001968500000000 ] - [ 0.0077590400000000, 0.0097657000000000, -0.0006923000000000 ] - [ -0.0076891300000000, 0.0097070800000000, 0.0007104900000000 ] - [ -0.0078094100000000, 0.0096900300000000, 0.0006853400000000 ] - [ -0.0078180400000000, 0.0096519000000000, 0.0006373800000000 ] - [ -0.0076352200000000, 0.0095513300000000, 0.0006319500000000 ] - [ -0.0013975500000000, 0.0033127200000000, 0.0003182700000000 ] - [ -0.0014198400000000, 0.0032748800000000, 0.0002958600000000 ] - [ -0.0014272600000000, 0.0032575100000000, 0.0002186400000000 ] - [ -0.0013917900000000, 0.0032685900000000, 0.0002271600000000 ] - [ 0.0027873400000000, 0.0066063400000000, 0.0013075200000000 ] - [ 0.0010526400000000, 0.0038841200000000, -0.0002905300000000 ] - [ 0.0012451800000000, 0.0040341700000000, 0.0001165500000000 ] - [ 0.0012721100000000, 0.0040350900000000, 0.0000384300000000 ] - [ 0.0078338700000000, -0.0096684900000000, -0.0007957000000000 ] - [ 0.0077680500000000, -0.0095793300000000, -0.0007243500000000 ] - [ 0.0077559500000000, -0.0096921700000000, -0.0005717200000000 ] - [ 0.0077828600000000, -0.0096837800000000, -0.0005829900000000 ] - [ 0.0012616700000000, -0.0040365300000000, -0.0000250500000000 ] - [ 0.0012250200000000, -0.0039973900000000, -0.0000662300000000 ] - [ 0.0012709300000000, -0.0040552500000000, 0.0000271300000000 ] - [ 0.0012560100000000, -0.0040408300000000, -0.0000081900000000 ] - [ -0.0012170900000000, -0.0040613000000000, 0.0002561900000000 ] - [ -0.0012537200000000, -0.0040233000000000, 0.0001183400000000 ] - [ -0.0013962600000000, -0.0042221900000000, -0.0001809900000000 ] - [ 0.0025886100000000, -0.0006781300000000, 0.0000818600000000 ] - [ -0.0011802200000000, 0.0041079400000000, 0.0000481300000000 ] - [ -0.0013207800000000, 0.0041298000000000, -0.0000109300000000 ] - [ -0.0012388900000000, 0.0040218900000000, 0.0001008600000000 ] - [ -0.0012345100000000, 0.0039966300000000, 0.0000995500000000 ] - [ -0.0214173000000000, -0.0071040200000000, 0.0076287700000000 ] - [ -0.0218278500000000, -0.0069753800000000, 0.0078010300000000 ] - [ -0.0221250000000000, -0.0069485400000000, 0.0077887800000000 ] - [ -0.0217481300000000, -0.0070090700000000, 0.0077241600000000 ] - [ -0.0217654500000000, 0.0070737800000000, 0.0077402900000000 ] - [ -0.0218107800000000, 0.0070213900000000, 0.0077233300000000 ] - [ -0.0217750900000000, 0.0069576200000000, 0.0078027900000000 ] - [ -0.0217617200000000, 0.0069610400000000, 0.0078015900000000 ] - [ 0.0007952100000000, -0.0025310000000000, -0.0051923500000000 ] - [ -0.0015874500000000, -0.0033942800000000, 0.0000709400000000 ] - [ -0.0013839500000000, -0.0033082100000000, 0.0004163300000000 ] - [ -0.0013894500000000, -0.0033085200000000, 0.0003803500000000 ] - [ 0.0217234200000000, -0.0068860100000000, -0.0076456600000000 ] - [ 0.0218072200000000, -0.0069465300000000, -0.0077436800000000 ] - [ 0.0216760800000000, -0.0070902600000000, -0.0076689000000000 ] - [ 0.0217793900000000, -0.0069715400000000, -0.0077558500000000 ]- atom: 73 displacement: [ 0.0039971245787133, 0.0000000000000000, -0.0091664057897437 ] forces: - [ 0.0024998300000000, 0.0018446600000000, 0.0045838200000000 ] - [ 0.0019536400000000, 0.0009019300000000, 0.0053039500000000 ] - [ 0.0021299000000000, 0.0008842100000000, 0.0055537800000000 ] - [ 0.0021582400000000, 0.0009162100000000, 0.0055385500000000 ] - [ 0.0013991500000000, 0.0000930500000000, -0.0022170400000000 ] - [ 0.0012496300000000, -0.0000439600000000, -0.0021289000000000 ] - [ 0.0012889200000000, 0.0000037200000000, -0.0020608900000000 ] - [ 0.0013256100000000, 0.0000282400000000, -0.0020591100000000 ] - [ 0.0007985100000000, 0.0005584700000000, -0.0020950100000000 ] - [ 0.0014740200000000, 0.0001495500000000, -0.0022938000000000 ] - [ 0.0013149100000000, -0.0000127300000000, -0.0020280500000000 ] - [ 0.0012903100000000, 0.0000214800000000, -0.0020791200000000 ] - [ 0.0021473000000000, -0.0008767000000000, 0.0054686100000000 ] - [ 0.0021704400000000, -0.0008634600000000, 0.0054509500000000 ] - [ 0.0022062100000000, -0.0007026200000000, 0.0053073700000000 ] - [ 0.0021640800000000, -0.0008232600000000, 0.0053181500000000 ] - [ -0.0021990400000000, 0.0008256100000000, -0.0055435000000000 ] - [ -0.0021867400000000, 0.0010012400000000, -0.0056021400000000 ] - [ -0.0021599200000000, 0.0008831000000000, -0.0053242100000000 ] - [ -0.0021663600000000, 0.0008790600000000, -0.0053360800000000 ] - [ -0.0022562600000000, -0.0009244800000000, -0.0061782800000000 ] - [ -0.0023313200000000, -0.0008995600000000, -0.0052359600000000 ] - [ -0.0021435200000000, -0.0008943900000000, -0.0053359400000000 ] - [ -0.0021074900000000, -0.0009262500000000, -0.0053178700000000 ] - [ -0.0013327200000000, -0.0000074500000000, 0.0022448000000000 ] - [ -0.0012759000000000, -0.0000245600000000, 0.0021895400000000 ] - [ 0.0013855200000000, 0.0019649100000000, -0.0029617200000000 ] - [ -0.0012651100000000, -0.0001195800000000, 0.0018515500000000 ] - [ -0.0007608700000000, -0.0029827800000000, 0.0005348200000000 ] - [ -0.0013357200000000, 0.0000033000000000, 0.0021299100000000 ] - [ -0.0013132900000000, -0.0000051200000000, 0.0022224300000000 ] - [ -0.0013126000000000, -0.0000280600000000, 0.0022199500000000 ] - [ -0.0091126800000000, 0.0019440500000000, -0.0028665200000000 ] - [ -0.0092395400000000, 0.0018164800000000, -0.0030877400000000 ] - [ -0.0091453200000000, 0.0017262000000000, -0.0029591100000000 ] - [ -0.0091399500000000, 0.0017239300000000, -0.0029545200000000 ] - [ -0.0238924100000000, -0.0033644500000000, -0.0010188200000000 ] - [ -0.0276833500000000, -0.0044579000000000, -0.0080581700000000 ] - [ -0.0236719200000000, -0.0019958300000000, -0.0001823300000000 ] - [ -0.0236494200000000, -0.0019930300000000, -0.0003374700000000 ] - [ 0.0092338900000000, -0.0016037400000000, 0.0030788900000000 ] - [ 0.0091486900000000, -0.0016481700000000, 0.0030083100000000 ] - [ 0.0090695800000000, -0.0018097900000000, 0.0029951800000000 ] - [ 0.0091875100000000, -0.0017843800000000, 0.0030102000000000 ] - [ 0.0234446700000000, 0.0020623400000000, 0.0005748000000000 ] - [ 0.0237695400000000, 0.0019914700000000, 0.0005297300000000 ] - [ 0.0237884000000000, 0.0017954400000000, 0.0010545000000000 ] - [ 0.0236197100000000, 0.0019820900000000, 0.0000330100000000 ] - [ 0.0335921300000000, -0.0173489800000000, -0.0175816600000000 ] - [ 0.0084262300000000, 0.0005421300000000, 0.0024092600000000 ] - [ 0.0092317200000000, 0.0017505800000000, 0.0031323500000000 ] - [ 0.0092435400000000, 0.0017098900000000, 0.0030801900000000 ] - [ -0.0084666000000000, -0.0022674300000000, -0.0029207600000000 ] - [ -0.0091815400000000, -0.0016687700000000, -0.0029754500000000 ] - [ -0.0096872200000000, -0.0019315000000000, -0.0031693100000000 ] - [ -0.0091439800000000, -0.0001942100000000, -0.0030468600000000 ] - [ -0.0235678700000000, 0.0020484000000000, -0.0004009600000000 ] - [ -0.0237207200000000, 0.0019983400000000, -0.0003851800000000 ] - [ -0.0236778600000000, 0.0020273700000000, -0.0003602600000000 ] - [ -0.0235852100000000, 0.0019510700000000, -0.0003833400000000 ] - [ 0.0236428300000000, -0.0019393600000000, 0.0003812400000000 ] - [ 0.0236307200000000, -0.0019968600000000, 0.0004106200000000 ] - [ 0.0236272100000000, -0.0020272800000000, 0.0005151000000000 ] - [ 0.0236418000000000, -0.0020294300000000, 0.0004807700000000 ] - [ 0.0011375300000000, 0.0037533800000000, -0.0013186600000000 ] - [ 0.0014363100000000, 0.0032718900000000, -0.0002738700000000 ] - [ 0.0015878200000000, 0.0033960000000000, -0.0004924800000000 ] - [ 0.0008864900000000, 0.0030476100000000, -0.0010461800000000 ] - [ 0.0012555200000000, -0.0035546500000000, -0.0001860100000000 ] - [ 0.0014479200000000, -0.0032841200000000, -0.0001935700000000 ] - [ 0.0014107000000000, -0.0032858700000000, -0.0003490700000000 ] - [ 0.0013979800000000, -0.0032787200000000, -0.0003295800000000 ] - [ 0.0014717900000000, 0.0347909200000000, 0.0269132100000000 ] - [ 0.0218163600000000, 0.0079223300000000, -0.0069533900000000 ] - [ 0.0217987900000000, 0.0069352300000000, -0.0078418200000000 ] - [ 0.0217117100000000, 0.0069491100000000, -0.0078874900000000 ] - [ -0.0080613500000000, -0.0088825800000000, 0.0011418500000000 ] - [ -0.0020433400000000, -0.0105909300000000, 0.0000614700000000 ] - [ -0.0077705500000000, -0.0097224100000000, 0.0005018000000000 ] - [ -0.0077658700000000, -0.0097081600000000, 0.0005592600000000 ] - [ 0.0079537000000000, 0.0096287300000000, -0.0008142700000000 ] - [ 0.0077035800000000, 0.0097058100000000, -0.0005789900000000 ] - [ 0.0079365900000000, 0.0095701500000000, -0.0010842100000000 ] - [ 0.0077951000000000, 0.0095843100000000, -0.0005944200000000 ] - [ -0.0078622100000000, 0.0096414200000000, 0.0005767500000000 ] - [ -0.0077433300000000, 0.0096581000000000, 0.0006019500000000 ] - [ -0.0077338800000000, 0.0096957600000000, 0.0006492600000000 ] - [ -0.0079193800000000, 0.0097972000000000, 0.0006547100000000 ] - [ -0.0014206200000000, 0.0031822900000000, 0.0001871100000000 ] - [ -0.0013988300000000, 0.0032186200000000, 0.0002070600000000 ] - [ -0.0013903800000000, 0.0032376000000000, 0.0002849800000000 ] - [ -0.0014259300000000, 0.0032261800000000, 0.0002769300000000 ] - [ -0.0002743700000000, 0.0014443400000000, -0.0014004100000000 ] - [ 0.0014382500000000, 0.0041752200000000, 0.0002008800000000 ] - [ 0.0012421100000000, 0.0040238300000000, -0.0002037600000000 ] - [ 0.0012156800000000, 0.0040231700000000, -0.0001249500000000 ] - [ 0.0077184000000000, -0.0096815200000000, -0.0004925800000000 ] - [ 0.0077846100000000, -0.0097691300000000, -0.0005631000000000 ] - [ 0.0077959500000000, -0.0096570400000000, -0.0007147000000000 ] - [ 0.0077702300000000, -0.0096635400000000, -0.0007036800000000 ] - [ 0.0012253000000000, -0.0040216200000000, -0.0000644300000000 ] - [ 0.0012630900000000, -0.0040618400000000, -0.0000211200000000 ] - [ 0.0012157500000000, -0.0040016200000000, -0.0001163200000000 ] - [ 0.0012315600000000, -0.0040169800000000, -0.0000785300000000 ] - [ -0.0012703300000000, -0.0039968600000000, -0.0001673700000000 ] - [ -0.0012333300000000, -0.0040341000000000, -0.0000297800000000 ] - [ -0.0010906800000000, -0.0038386500000000, 0.0002639500000000 ] - [ -0.0050888800000000, -0.0073619200000000, 0.0000100600000000 ] - [ -0.0013081200000000, 0.0039524600000000, 0.0000393500000000 ] - [ -0.0011659200000000, 0.0039283900000000, 0.0000984600000000 ] - [ -0.0012484600000000, 0.0040357900000000, -0.0000131100000000 ] - [ -0.0012532400000000, 0.0040619000000000, -0.0000104900000000 ] - [ -0.0221494300000000, -0.0068238500000000, 0.0078989600000000 ] - [ -0.0217407600000000, -0.0069531700000000, 0.0077264000000000 ] - [ -0.0214410700000000, -0.0069815800000000, 0.0077384000000000 ] - [ -0.0218224100000000, -0.0069170900000000, 0.0078039400000000 ] - [ -0.0218046000000000, 0.0068533500000000, 0.0077874100000000 ] - [ -0.0217562500000000, 0.0069072500000000, 0.0078035700000000 ] - [ -0.0217934400000000, 0.0069710600000000, 0.0077249300000000 ] - [ -0.0218060600000000, 0.0069670100000000, 0.0077265300000000 ] - [ -0.0036032400000000, -0.0040121400000000, 0.0057370500000000 ] - [ -0.0012270200000000, -0.0030986500000000, 0.0004288200000000 ] - [ -0.0014339200000000, -0.0031874800000000, 0.0000888900000000 ] - [ -0.0014292200000000, -0.0031863900000000, 0.0001240800000000 ] - [ 0.0218422700000000, -0.0070413600000000, -0.0078796400000000 ] - [ 0.0217616500000000, -0.0069810100000000, -0.0077839800000000 ] - [ 0.0218923700000000, -0.0068363200000000, -0.0078605800000000 ] - [ 0.0217894000000000, -0.0069575500000000, -0.0077717200000000 ]- atom: 77 displacement: [ 0.0099999842208327, 0.0000000000000000, 0.0000177646586516 ] forces: - [ 0.0016894300000000, 0.0008082600000000, 0.0055993100000000 ] - [ 0.0025871400000000, 0.0012311700000000, 0.0051288900000000 ] - [ 0.0022089500000000, 0.0009368300000000, 0.0054563600000000 ] - [ 0.0021058800000000, 0.0008586600000000, 0.0054243200000000 ] - [ 0.0012946700000000, -0.0000962500000000, -0.0019715300000000 ] - [ 0.0013439700000000, 0.0002085700000000, -0.0023077600000000 ] - [ 0.0013320100000000, 0.0000292600000000, -0.0020809200000000 ] - [ 0.0012747600000000, -0.0000451500000000, -0.0021651000000000 ] - [ 0.0017763300000000, 0.0000711700000000, -0.0023595800000000 ] - [ 0.0006160600000000, 0.0004037700000000, -0.0018585800000000 ] - [ 0.0012744700000000, 0.0000394800000000, -0.0020988300000000 ] - [ 0.0013214100000000, 0.0000487100000000, -0.0021488300000000 ] - [ 0.0021253700000000, -0.0008655100000000, 0.0054172400000000 ] - [ 0.0022195100000000, -0.0008234600000000, 0.0054669100000000 ] - [ 0.0022457600000000, -0.0009888600000000, 0.0052770800000000 ] - [ 0.0021403800000000, -0.0007875100000000, 0.0054167100000000 ] - [ -0.0015966500000000, 0.0015181900000000, -0.0058196600000000 ] - [ -0.0023107500000000, 0.0008821100000000, -0.0054157200000000 ] - [ -0.0021915600000000, 0.0008674500000000, -0.0053444200000000 ] - [ -0.0021383800000000, 0.0008591700000000, -0.0054017300000000 ] - [ -0.0014796000000000, -0.0001981500000000, -0.0068026300000000 ] - [ -0.0023960000000000, -0.0010997300000000, -0.0057454900000000 ] - [ -0.0022972600000000, -0.0008934900000000, -0.0051186100000000 ] - [ -0.0021620800000000, -0.0008533100000000, -0.0055462600000000 ] - [ -0.0013452600000000, -0.0000328500000000, 0.0021557300000000 ] - [ -0.0012233000000000, -0.0000440500000000, 0.0021926200000000 ] - [ -0.0006170700000000, 0.0001291700000000, 0.0028830600000000 ] - [ -0.0016291100000000, -0.0002459100000000, 0.0023378300000000 ] - [ -0.0015543000000000, 0.0001457800000000, 0.0022370600000000 ] - [ 0.0008302800000000, 0.0013719600000000, 0.0034112700000000 ] - [ -0.0012771300000000, -0.0000274100000000, 0.0021688600000000 ] - [ -0.0013240600000000, 0.0000157500000000, 0.0021380200000000 ] - [ -0.0089571900000000, 0.0017375900000000, -0.0030214900000000 ] - [ -0.0092798900000000, 0.0015284500000000, -0.0032424900000000 ] - [ -0.0091343800000000, 0.0016922800000000, -0.0029793200000000 ] - [ -0.0091911000000000, 0.0017674900000000, -0.0030143100000000 ] - [ 0.0026179300000000, -0.0324879200000000, -0.0164088600000000 ] - [ -0.0253601800000000, -0.0010771600000000, -0.0002276700000000 ] - [ -0.0236377000000000, -0.0019968700000000, -0.0002927400000000 ] - [ -0.0235822300000000, -0.0019892000000000, -0.0004824100000000 ] - [ 0.0090392700000000, -0.0017266900000000, 0.0029909200000000 ] - [ 0.0093095200000000, -0.0017491400000000, 0.0030015300000000 ] - [ 0.0093051700000000, -0.0017229600000000, 0.0030544900000000 ] - [ 0.0090527500000000, -0.0016948300000000, 0.0029449900000000 ] - [ 0.0234761400000000, 0.0019456400000000, 0.0004116400000000 ] - [ 0.0238131100000000, 0.0019746300000000, 0.0005236000000000 ] - [ 0.0238034100000000, 0.0018546200000000, -0.0012015000000000 ] - [ 0.0233096200000000, 0.0019862300000000, 0.0012899800000000 ] - [ 0.0067716800000000, -0.0027466000000000, 0.0033837600000000 ] - [ 0.0094794100000000, 0.0045027300000000, 0.0030308000000000 ] - [ 0.0091499900000000, 0.0016807000000000, 0.0030213500000000 ] - [ 0.0092197600000000, 0.0017723400000000, 0.0030442200000000 ] - [ -0.0092400500000000, -0.0017608700000000, -0.0029690300000000 ] - [ -0.0091918300000000, -0.0016651700000000, -0.0029391500000000 ] - [ -0.0072270200000000, -0.0004467200000000, -0.0027615100000000 ] - [ -0.0098687800000000, -0.0019648500000000, -0.0032797400000000 ] - [ -0.0232112400000000, 0.0014480100000000, -0.0005091500000000 ] - [ -0.0237830000000000, 0.0018990300000000, -0.0004537200000000 ] - [ -0.0237062800000000, 0.0020247300000000, -0.0003811900000000 ] - [ -0.0236057600000000, 0.0020819600000000, -0.0004969600000000 ] - [ 0.0231353400000000, -0.0020613300000000, 0.0004760400000000 ] - [ 0.0238893600000000, -0.0020450300000000, 0.0004121000000000 ] - [ 0.0236547900000000, -0.0019967200000000, 0.0003992900000000 ] - [ 0.0236157200000000, -0.0020428300000000, 0.0004554400000000 ] - [ 0.0016001600000000, 0.0033110500000000, -0.0003504400000000 ] - [ 0.0012297600000000, 0.0031389300000000, -0.0002641500000000 ] - [ 0.0006172800000000, 0.0032320000000000, -0.0006331400000000 ] - [ 0.0016380700000000, 0.0032948400000000, -0.0002726900000000 ] - [ 0.0014116800000000, -0.0033907200000000, -0.0003673500000000 ] - [ 0.0015735600000000, -0.0029930700000000, -0.0000747800000000 ] - [ 0.0014050500000000, -0.0032432200000000, -0.0002797300000000 ] - [ 0.0014142200000000, -0.0032606700000000, -0.0002653400000000 ] - [ 0.0232463200000000, 0.0066205600000000, -0.0068067300000000 ] - [ 0.0285762100000000, -0.0007242400000000, -0.0111271200000000 ] - [ 0.0217893800000000, 0.0069572900000000, -0.0077670500000000 ] - [ 0.0217635800000000, 0.0069554800000000, -0.0077839600000000 ] - [ -0.0473590600000000, 0.0244601600000000, 0.0229395100000000 ] - [ -0.0069768100000000, -0.0099081500000000, 0.0002975600000000 ] - [ -0.0077219200000000, -0.0096958200000000, 0.0005607700000000 ] - [ -0.0078244000000000, -0.0096665200000000, 0.0006346500000000 ] - [ 0.0078844200000000, 0.0096922800000000, -0.0005817700000000 ] - [ 0.0076527600000000, 0.0096621600000000, -0.0006680300000000 ] - [ 0.0075247900000000, 0.0096828100000000, -0.0003624600000000 ] - [ 0.0080543700000000, 0.0095401500000000, -0.0009715500000000 ] - [ -0.0077190600000000, 0.0096520700000000, 0.0004988000000000 ] - [ -0.0076212900000000, 0.0098126100000000, 0.0007964500000000 ] - [ -0.0077204600000000, 0.0098172000000000, 0.0005620000000000 ] - [ -0.0076212300000000, 0.0094761600000000, 0.0007861000000000 ] - [ -0.0013200300000000, 0.0032013900000000, 0.0001650600000000 ] - [ -0.0014715900000000, 0.0032446100000000, 0.0002726100000000 ] - [ -0.0014683700000000, 0.0032715300000000, 0.0002459700000000 ] - [ -0.0013452800000000, 0.0032697400000000, 0.0002971500000000 ] - [ 0.0037425700000000, 0.0069241100000000, 0.0013845800000000 ] - [ 0.0014782900000000, 0.0040097100000000, -0.0004799100000000 ] - [ 0.0012693400000000, 0.0040580000000000, -0.0000464700000000 ] - [ 0.0012156800000000, 0.0040233200000000, -0.0000810600000000 ] - [ 0.0083528200000000, -0.0096362700000000, -0.0007506500000000 ] - [ 0.0076245700000000, -0.0097670200000000, -0.0006134600000000 ] - [ 0.0077512800000000, -0.0096934500000000, -0.0006410800000000 ] - [ 0.0077981200000000, -0.0096591100000000, -0.0006684300000000 ] - [ 0.0013309200000000, -0.0040603400000000, -0.0000984300000000 ] - [ 0.0011498700000000, -0.0039937800000000, 0.0000014500000000 ] - [ 0.0011923700000000, -0.0040073100000000, -0.0000159900000000 ] - [ 0.0013295800000000, -0.0040651600000000, -0.0000522100000000 ] - [ -0.0012176000000000, -0.0039697300000000, -0.0000713800000000 ] - [ -0.0012607600000000, -0.0040593000000000, 0.0000947000000000 ] - [ -0.0018521800000000, -0.0054691600000000, -0.0047789300000000 ] - [ -0.0010658200000000, -0.0037451100000000, 0.0001113900000000 ] - [ -0.0013861600000000, 0.0044926000000000, 0.0000517000000000 ] - [ -0.0010922400000000, 0.0040822900000000, 0.0000580800000000 ] - [ -0.0012520300000000, 0.0040378200000000, -0.0000112600000000 ] - [ -0.0012418500000000, 0.0040207800000000, 0.0000770000000000 ] - [ -0.0217625300000000, -0.0069224700000000, 0.0075791400000000 ] - [ -0.0217489800000000, -0.0069010900000000, 0.0078587900000000 ] - [ -0.0220358400000000, -0.0073196100000000, 0.0074796800000000 ] - [ -0.0213519000000000, -0.0070219100000000, 0.0079308000000000 ] - [ -0.0219125100000000, 0.0069650200000000, 0.0077694000000000 ] - [ -0.0216550200000000, 0.0069468800000000, 0.0078115300000000 ] - [ -0.0217763900000000, 0.0069760800000000, 0.0077443900000000 ] - [ -0.0217935900000000, 0.0069521100000000, 0.0077672600000000 ] - [ -0.0014398100000000, -0.0018237900000000, -0.0003028400000000 ] - [ -0.0002516700000000, -0.0046551600000000, 0.0016400100000000 ] - [ -0.0013853400000000, -0.0032282700000000, 0.0001916800000000 ] - [ -0.0014379500000000, -0.0032592400000000, 0.0002405500000000 ] - [ 0.0218702100000000, -0.0069349200000000, -0.0077719200000000 ] - [ 0.0215733400000000, -0.0068779600000000, -0.0077009300000000 ] - [ 0.0217041800000000, -0.0070477200000000, -0.0077053200000000 ] - [ 0.0218147100000000, -0.0069268200000000, -0.0077868000000000 ]- atom: 77 displacement: [ -0.0099999842208327, 0.0000000000000000, -0.0000177646586516 ] forces: - [ 0.0026307300000000, 0.0009269700000000, 0.0052012200000000 ] - [ 0.0017406700000000, 0.0005005100000000, 0.0056745600000000 ] - [ 0.0021142300000000, 0.0007984500000000, 0.0053456400000000 ] - [ 0.0022171400000000, 0.0008771500000000, 0.0053785300000000 ] - [ 0.0013061600000000, 0.0000414300000000, -0.0022990900000000 ] - [ 0.0012579300000000, -0.0002614100000000, -0.0019648000000000 ] - [ 0.0012690900000000, -0.0000832800000000, -0.0021902500000000 ] - [ 0.0013258100000000, -0.0000091300000000, -0.0021055300000000 ] - [ 0.0008237700000000, -0.0000187400000000, -0.0019121500000000 ] - [ 0.0019832000000000, -0.0003438500000000, -0.0024104800000000 ] - [ 0.0013265500000000, 0.0000148700000000, -0.0021723300000000 ] - [ 0.0012794100000000, 0.0000060700000000, -0.0021221000000000 ] - [ 0.0021978700000000, -0.0008695700000000, 0.0053846200000000 ] - [ 0.0021029200000000, -0.0009120400000000, 0.0053347200000000 ] - [ 0.0020761100000000, -0.0007449200000000, 0.0055254800000000 ] - [ 0.0021837000000000, -0.0009463000000000, 0.0053856400000000 ] - [ -0.0027335700000000, 0.0002210700000000, -0.0049851900000000 ] - [ -0.0020118600000000, 0.0008522100000000, -0.0053864800000000 ] - [ -0.0021310900000000, 0.0008678400000000, -0.0054581800000000 ] - [ -0.0021843500000000, 0.0008763600000000, -0.0054005800000000 ] - [ -0.0028512900000000, -0.0015441100000000, -0.0039695700000000 ] - [ -0.0019252200000000, -0.0006375300000000, -0.0050591200000000 ] - [ -0.0020235300000000, -0.0008419800000000, -0.0056854800000000 ] - [ -0.0021613100000000, -0.0008816800000000, -0.0052544600000000 ] - [ -0.0012552100000000, -0.0000210900000000, 0.0021151000000000 ] - [ -0.0013778400000000, -0.0000105300000000, 0.0020787800000000 ] - [ -0.0020114300000000, -0.0001790000000000, 0.0013468000000000 ] - [ -0.0009677200000000, 0.0001895300000000, 0.0019345100000000 ] - [ -0.0010471500000000, -0.0000919600000000, 0.0020342800000000 ] - [ -0.0033788300000000, -0.0012722500000000, 0.0009127400000000 ] - [ -0.0013239100000000, 0.0000821100000000, 0.0021018200000000 ] - [ -0.0012767400000000, 0.0000385100000000, 0.0021333900000000 ] - [ -0.0093813500000000, 0.0017111400000000, -0.0030099400000000 ] - [ -0.0090635200000000, 0.0019227900000000, -0.0027736900000000 ] - [ -0.0092153700000000, 0.0017619200000000, -0.0030380300000000 ] - [ -0.0091567200000000, 0.0016833700000000, -0.0030026400000000 ] - [ -0.0496335100000000, 0.0277072200000000, 0.0150641100000000 ] - [ -0.0219367500000000, -0.0029661900000000, -0.0006406400000000 ] - [ -0.0236202900000000, -0.0020218400000000, -0.0005680500000000 ] - [ -0.0236808100000000, -0.0020350500000000, -0.0003752600000000 ] - [ 0.0093062600000000, -0.0017198400000000, 0.0030359400000000 ] - [ 0.0090411100000000, -0.0017034300000000, 0.0030134300000000 ] - [ 0.0090369500000000, -0.0017268100000000, 0.0029673300000000 ] - [ 0.0092988000000000, -0.0017623700000000, 0.0030670600000000 ] - [ 0.0237852600000000, 0.0020741100000000, 0.0004492900000000 ] - [ 0.0234453800000000, 0.0020527400000000, 0.0003356300000000 ] - [ 0.0234502100000000, 0.0021561600000000, 0.0020644700000000 ] - [ 0.0239558800000000, 0.0020223000000000, -0.0004292900000000 ] - [ 0.0115588400000000, 0.0062343600000000, 0.0026586600000000 ] - [ 0.0089381100000000, -0.0010470700000000, 0.0030001800000000 ] - [ 0.0091948600000000, 0.0017667000000000, 0.0029948400000000 ] - [ 0.0091237300000000, 0.0016782700000000, 0.0029793600000000 ] - [ -0.0091050100000000, -0.0016868200000000, -0.0030531300000000 ] - [ -0.0091513100000000, -0.0017857000000000, -0.0030834500000000 ] - [ -0.0111282100000000, -0.0030081900000000, -0.0032852100000000 ] - [ -0.0084765400000000, -0.0014773100000000, -0.0027373000000000 ] - [ -0.0240443300000000, 0.0025761500000000, -0.0003422000000000 ] - [ -0.0234791200000000, 0.0021220400000000, -0.0004066600000000 ] - [ -0.0235521100000000, 0.0019895300000000, -0.0004768600000000 ] - [ -0.0236554300000000, 0.0019340000000000, -0.0003617500000000 ] - [ 0.0241239600000000, -0.0019498400000000, 0.0003803800000000 ] - [ 0.0233714900000000, -0.0019793600000000, 0.0004514900000000 ] - [ 0.0236060700000000, -0.0020225900000000, 0.0004584500000000 ] - [ 0.0236452800000000, -0.0019726500000000, 0.0004021600000000 ] - [ 0.0012194600000000, 0.0031846800000000, -0.0001538400000000 ] - [ 0.0015892300000000, 0.0033593500000000, -0.0002427000000000 ] - [ 0.0022015300000000, 0.0032629500000000, 0.0001283300000000 ] - [ 0.0011787400000000, 0.0032025800000000, -0.0002359000000000 ] - [ 0.0014044000000000, -0.0031033200000000, -0.0001395800000000 ] - [ 0.0012422800000000, -0.0035034400000000, -0.0004279600000000 ] - [ 0.0014131500000000, -0.0032525800000000, -0.0002250600000000 ] - [ 0.0014041100000000, -0.0032341100000000, -0.0002383100000000 ] - [ 0.0203449100000000, 0.0073138400000000, -0.0087272000000000 ] - [ 0.0150613400000000, 0.0145533500000000, -0.0044513300000000 ] - [ 0.0217797700000000, 0.0069713200000000, -0.0077604500000000 ] - [ 0.0218057300000000, 0.0069735300000000, -0.0077438400000000 ] - [ 0.0314587300000000, -0.0429492300000000, -0.0211579100000000 ] - [ -0.0085809600000000, -0.0094328300000000, 0.0009939200000000 ] - [ -0.0078307000000000, -0.0096508900000000, 0.0007266600000000 ] - [ -0.0077279500000000, -0.0096800200000000, 0.0006525200000000 ] - [ 0.0076668100000000, 0.0096563100000000, -0.0007035800000000 ] - [ 0.0079002600000000, 0.0096859500000000, -0.0006192100000000 ] - [ 0.0080323700000000, 0.0096666500000000, -0.0009249500000000 ] - [ 0.0074958300000000, 0.0098075700000000, -0.0003170300000000 ] - [ -0.0078332500000000, 0.0096929300000000, 0.0007861700000000 ] - [ -0.0079312100000000, 0.0095344800000000, 0.0004901100000000 ] - [ -0.0078339200000000, 0.0095291300000000, 0.0007266700000000 ] - [ -0.0079308700000000, 0.0098725500000000, 0.0005006000000000 ] - [ -0.0014987700000000, 0.0032944400000000, 0.0003395100000000 ] - [ -0.0013462900000000, 0.0032513100000000, 0.0002322600000000 ] - [ -0.0013495700000000, 0.0032212000000000, 0.0002597200000000 ] - [ -0.0014736800000000, 0.0032241100000000, 0.0002042300000000 ] - [ -0.0012703500000000, 0.0011070600000000, -0.0014899700000000 ] - [ 0.0009923700000000, 0.0040485900000000, 0.0003919800000000 ] - [ 0.0012183900000000, 0.0040008300000000, -0.0000413300000000 ] - [ 0.0012720700000000, 0.0040342400000000, -0.0000070200000000 ] - [ 0.0072009700000000, -0.0097125300000000, -0.0005367300000000 ] - [ 0.0079268200000000, -0.0095811600000000, -0.0006739200000000 ] - [ 0.0078002500000000, -0.0096541600000000, -0.0006457300000000 ] - [ 0.0077537600000000, -0.0096888900000000, -0.0006186800000000 ] - [ 0.0011567500000000, -0.0039973500000000, 0.0000107200000000 ] - [ 0.0013368900000000, -0.0040635200000000, -0.0000898200000000 ] - [ 0.0012964900000000, -0.0040515000000000, -0.0000711700000000 ] - [ 0.0011577700000000, -0.0039925400000000, -0.0000355800000000 ] - [ -0.0012688100000000, -0.0040868600000000, 0.0001593800000000 ] - [ -0.0012264600000000, -0.0039974300000000, -0.0000085800000000 ] - [ -0.0006424200000000, -0.0026049900000000, 0.0048911000000000 ] - [ -0.0014213200000000, -0.0043140600000000, -0.0000235100000000 ] - [ -0.0011073800000000, 0.0035503500000000, 0.0000393600000000 ] - [ -0.0013971800000000, 0.0039749200000000, 0.0000291300000000 ] - [ -0.0012344800000000, 0.0040186000000000, 0.0001000300000000 ] - [ -0.0012450000000000, 0.0040365700000000, 0.0000102700000000 ] - [ -0.0218056500000000, -0.0070072400000000, 0.0079484800000000 ] - [ -0.0218200800000000, -0.0070264300000000, 0.0076694600000000 ] - [ -0.0215353700000000, -0.0066061200000000, 0.0080482700000000 ] - [ -0.0222140700000000, -0.0069076700000000, 0.0075947300000000 ] - [ -0.0216561000000000, 0.0069639300000000, 0.0077562600000000 ] - [ -0.0219143200000000, 0.0069804600000000, 0.0077168100000000 ] - [ -0.0217908800000000, 0.0069533300000000, 0.0077827800000000 ] - [ -0.0217737300000000, 0.0069766200000000, 0.0077609100000000 ] - [ -0.0013655200000000, -0.0046713400000000, 0.0008105400000000 ] - [ -0.0025609100000000, -0.0018562900000000, -0.0011260300000000 ] - [ -0.0014342400000000, -0.0032652600000000, 0.0003104700000000 ] - [ -0.0013804500000000, -0.0032354400000000, 0.0002622100000000 ] - [ 0.0216978200000000, -0.0069941800000000, -0.0077557800000000 ] - [ 0.0219953900000000, -0.0070519700000000, -0.0078282800000000 ] - [ 0.0218673200000000, -0.0068800600000000, -0.0078224000000000 ] - [ 0.0217541900000000, -0.0070017600000000, -0.0077409200000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019439800000000, 0.0008453800000000, 0.0056148000000000 ] - [ 0.0025641100000000, 0.0003955800000000, 0.0060282600000000 ] - [ 0.0021750800000000, 0.0008117800000000, 0.0052308100000000 ] - [ 0.0021532700000000, 0.0008495500000000, 0.0052575900000000 ] - [ 0.0012897100000000, -0.0003418600000000, -0.0019874400000000 ] - [ 0.0012932500000000, -0.0001665100000000, -0.0021034400000000 ] - [ 0.0012625100000000, -0.0001333700000000, -0.0022065500000000 ] - [ 0.0012950400000000, -0.0001391400000000, -0.0022443900000000 ] - [ 0.0013502000000000, -0.0007292500000000, -0.0023754800000000 ] - [ 0.0012025200000000, -0.0001151400000000, -0.0019890000000000 ] - [ 0.0013065700000000, -0.0000030400000000, -0.0021828900000000 ] - [ 0.0013081200000000, -0.0000057400000000, -0.0021933500000000 ] - [ 0.0021444000000000, -0.0008999300000000, 0.0053431600000000 ] - [ 0.0021801800000000, -0.0009374700000000, 0.0053163000000000 ] - [ 0.0022597000000000, -0.0012164200000000, 0.0055113500000000 ] - [ 0.0020761100000000, -0.0010764100000000, 0.0055172300000000 ] - [ -0.0018850500000000, 0.0018805700000000, -0.0057574600000000 ] - [ -0.0021145600000000, 0.0009392800000000, -0.0053300900000000 ] - [ -0.0021436600000000, 0.0008674900000000, -0.0054910400000000 ] - [ -0.0021675500000000, 0.0008822300000000, -0.0055047400000000 ] - [ -0.0012566100000000, 0.0004555500000000, -0.0068176800000000 ] - [ -0.0021999200000000, -0.0006973900000000, -0.0051995900000000 ] - [ -0.0020313900000000, -0.0008445400000000, -0.0056885400000000 ] - [ -0.0021908200000000, -0.0007388400000000, -0.0054633300000000 ] - [ -0.0013141000000000, 0.0000213600000000, 0.0020717600000000 ] - [ -0.0013173000000000, 0.0000282400000000, 0.0020085500000000 ] - [ -0.0009286600000000, 0.0005627400000000, 0.0027535800000000 ] - [ -0.0011930300000000, 0.0002910400000000, 0.0021925700000000 ] - [ -0.0007855600000000, 0.0000190700000000, 0.0020048500000000 ] - [ -0.0011277900000000, 0.0004904200000000, 0.0021074000000000 ] - [ -0.0013084400000000, 0.0001278400000000, 0.0020727300000000 ] - [ -0.0012796000000000, 0.0000804400000000, 0.0020948300000000 ] - [ -0.0093415800000000, 0.0014131900000000, -0.0032105100000000 ] - [ -0.0092609900000000, 0.0012727500000000, -0.0033203300000000 ] - [ -0.0092159100000000, 0.0017139200000000, -0.0030604400000000 ] - [ -0.0091666300000000, 0.0016449000000000, -0.0030328500000000 ] - [ -0.0532996200000000, 0.0583766400000000, 0.0246573900000000 ] - [ -0.0238784100000000, -0.0027074000000000, -0.0004428000000000 ] - [ -0.0236391500000000, -0.0020380800000000, -0.0005258800000000 ] - [ -0.0236510100000000, -0.0020354600000000, -0.0005426200000000 ] - [ 0.0092860800000000, -0.0019093400000000, 0.0029946700000000 ] - [ 0.0091240400000000, -0.0019596800000000, 0.0029813700000000 ] - [ 0.0091703400000000, -0.0015105000000000, 0.0032383400000000 ] - [ 0.0092331100000000, -0.0018068500000000, 0.0030092500000000 ] - [ 0.0236225000000000, 0.0020305900000000, 0.0003554100000000 ] - [ 0.0236469300000000, 0.0021484300000000, 0.0003748500000000 ] - [ 0.0235258800000000, 0.0018731100000000, -0.0006327800000000 ] - [ 0.0238100200000000, 0.0020356400000000, -0.0001144500000000 ] - [ 0.0069025400000000, 0.0014900100000000, 0.0040498800000000 ] - [ 0.0100403700000000, 0.0012546500000000, 0.0034975200000000 ] - [ 0.0091301600000000, 0.0017555300000000, 0.0029294200000000 ] - [ 0.0091294600000000, 0.0017660400000000, 0.0029289100000000 ] - [ -0.0091801600000000, -0.0017162200000000, -0.0030604900000000 ] - [ -0.0092770300000000, -0.0017132600000000, -0.0031761700000000 ] - [ -0.0092192600000000, -0.0022681900000000, -0.0039311400000000 ] - [ -0.0092521700000000, -0.0013467200000000, -0.0028110000000000 ] - [ -0.0237609800000000, 0.0019736800000000, -0.0003562600000000 ] - [ -0.0237294000000000, 0.0018381300000000, -0.0004469500000000 ] - [ -0.0236545100000000, 0.0016515400000000, -0.0004079400000000 ] - [ -0.0234883000000000, 0.0019021400000000, -0.0004218700000000 ] - [ 0.0236503900000000, -0.0021142000000000, 0.0003934200000000 ] - [ 0.0233855300000000, -0.0022011900000000, 0.0003869700000000 ] - [ 0.0235628700000000, -0.0019489900000000, 0.0004380900000000 ] - [ 0.0236288000000000, -0.0019717200000000, 0.0003564300000000 ] - [ 0.0013333100000000, 0.0031802900000000, -0.0001911800000000 ] - [ 0.0015217700000000, 0.0030723200000000, -0.0000292000000000 ] - [ 0.0016648800000000, 0.0031110600000000, 0.0000598400000000 ] - [ 0.0014158900000000, 0.0031134000000000, -0.0001605000000000 ] - [ 0.0011779800000000, -0.0027636900000000, 0.0001766600000000 ] - [ 0.0018302200000000, -0.0028977600000000, -0.0000642200000000 ] - [ 0.0014101400000000, -0.0032179900000000, -0.0001750300000000 ] - [ 0.0013872100000000, -0.0032061700000000, -0.0001853000000000 ] - [ 0.0221691100000000, 0.0068762500000000, -0.0084480700000000 ] - [ 0.0168288400000000, 0.0069062000000000, -0.0089287400000000 ] - [ 0.0218239100000000, 0.0069691200000000, -0.0076939500000000 ] - [ 0.0218084500000000, 0.0069603400000000, -0.0077158300000000 ] - [ 0.0253019700000000, -0.0720034100000000, -0.0272234800000000 ] - [ -0.0080103300000000, -0.0097775100000000, 0.0006945500000000 ] - [ -0.0077991600000000, -0.0096799300000000, 0.0007396100000000 ] - [ -0.0077704500000000, -0.0096712500000000, 0.0007371500000000 ] - [ 0.0077936300000000, 0.0096895600000000, -0.0006764300000000 ] - [ 0.0077639800000000, 0.0096470300000000, -0.0007391400000000 ] - [ 0.0077824100000000, 0.0099533500000000, -0.0003860200000000 ] - [ 0.0076426100000000, 0.0098492900000000, -0.0003971100000000 ] - [ -0.0079201600000000, 0.0097430800000000, 0.0009165600000000 ] - [ -0.0075786300000000, 0.0097708400000000, 0.0008967200000000 ] - [ -0.0077546200000000, 0.0097408400000000, 0.0004390700000000 ] - [ -0.0079144300000000, 0.0097701000000000, 0.0005289500000000 ] - [ -0.0014129000000000, 0.0033629000000000, 0.0003292300000000 ] - [ -0.0013709600000000, 0.0033667200000000, 0.0003913800000000 ] - [ -0.0013632200000000, 0.0036092000000000, -0.0002306100000000 ] - [ -0.0014019600000000, 0.0033319300000000, 0.0002742100000000 ] - [ 0.0033229200000000, 0.0063574100000000, 0.0007153200000000 ] - [ -0.0004235500000000, 0.0044657100000000, 0.0003338800000000 ] - [ 0.0012597000000000, 0.0040269400000000, 0.0000190100000000 ] - [ 0.0012435900000000, 0.0039929000000000, 0.0000116100000000 ] - [ 0.0077375500000000, -0.0089872800000000, -0.0008374600000000 ] - [ 0.0078697900000000, -0.0093086300000000, -0.0007244500000000 ] - [ 0.0077960600000000, -0.0096567100000000, -0.0006070500000000 ] - [ 0.0077614200000000, -0.0096647600000000, -0.0005808700000000 ] - [ 0.0012071400000000, -0.0039013100000000, -0.0000650200000000 ] - [ 0.0012289000000000, -0.0038996800000000, -0.0000539600000000 ] - [ 0.0012416000000000, -0.0040485100000000, -0.0001072300000000 ] - [ 0.0011590600000000, -0.0039947500000000, 0.0000009100000000 ] - [ -0.0012503000000000, -0.0040437700000000, 0.0001032900000000 ] - [ -0.0012311600000000, -0.0040244100000000, 0.0001161900000000 ] - [ -0.0025061000000000, -0.0081897200000000, 0.0058175000000000 ] - [ -0.0012923400000000, -0.0041626200000000, -0.0000388900000000 ] - [ -0.0011640600000000, 0.0038404800000000, -0.0005129100000000 ] - [ -0.0010639800000000, 0.0042198800000000, 0.0000691100000000 ] - [ -0.0011992300000000, 0.0040673400000000, 0.0000315700000000 ] - [ -0.0012670400000000, 0.0040621200000000, 0.0000306700000000 ] - [ -0.0218132600000000, -0.0070883700000000, 0.0077995500000000 ] - [ -0.0217213100000000, -0.0070225800000000, 0.0077572800000000 ] - [ -0.0218560800000000, -0.0070389700000000, 0.0078468300000000 ] - [ -0.0215265000000000, -0.0069905000000000, 0.0079744000000000 ] - [ -0.0217468200000000, 0.0073492100000000, 0.0077736200000000 ] - [ -0.0216651800000000, 0.0071758500000000, 0.0077117500000000 ] - [ -0.0217619600000000, 0.0069674900000000, 0.0077920100000000 ] - [ -0.0217833800000000, 0.0069717900000000, 0.0077740200000000 ] - [ -0.0001747200000000, -0.0012582600000000, -0.0005949700000000 ] - [ -0.0014362400000000, -0.0033140900000000, 0.0000117100000000 ] - [ -0.0014080600000000, -0.0032863900000000, 0.0003820200000000 ] - [ -0.0013976300000000, -0.0033045600000000, 0.0003842300000000 ] - [ 0.0218246700000000, -0.0069281100000000, -0.0077219800000000 ] - [ 0.0217833000000000, -0.0067527400000000, -0.0076287300000000 ] - [ 0.0216704800000000, -0.0068655900000000, -0.0078484300000000 ] - [ 0.0218285800000000, -0.0069674700000000, -0.0077618900000000 ]- atom: 77 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023776800000000, 0.0008840200000000, 0.0051843000000000 ] - [ 0.0017555000000000, 0.0013342200000000, 0.0047665600000000 ] - [ 0.0021448700000000, 0.0009194300000000, 0.0055724500000000 ] - [ 0.0021671900000000, 0.0008815500000000, 0.0055448600000000 ] - [ 0.0013130300000000, 0.0002888900000000, -0.0022859000000000 ] - [ 0.0013096000000000, 0.0001122900000000, -0.0021680200000000 ] - [ 0.0013397600000000, 0.0000798200000000, -0.0020631300000000 ] - [ 0.0013081400000000, 0.0000860100000000, -0.0020248900000000 ] - [ 0.0012531000000000, 0.0007857000000000, -0.0018950100000000 ] - [ 0.0014034200000000, 0.0001668100000000, -0.0022827900000000 ] - [ 0.0012961000000000, 0.0000554900000000, -0.0020865800000000 ] - [ 0.0012947500000000, 0.0000574500000000, -0.0020760800000000 ] - [ 0.0021753000000000, -0.0008319900000000, 0.0054588700000000 ] - [ 0.0021407100000000, -0.0007935700000000, 0.0054869900000000 ] - [ 0.0020611400000000, -0.0005134800000000, 0.0052904200000000 ] - [ 0.0022431600000000, -0.0006554300000000, 0.0052844200000000 ] - [ -0.0024132200000000, -0.0000678100000000, -0.0050973600000000 ] - [ -0.0022059400000000, 0.0007929200000000, -0.0054721000000000 ] - [ -0.0021767900000000, 0.0008641600000000, -0.0053094200000000 ] - [ -0.0021522300000000, 0.0008498500000000, -0.0052963200000000 ] - [ -0.0030703300000000, -0.0021752900000000, -0.0039802800000000 ] - [ -0.0021201700000000, -0.0010329600000000, -0.0056030900000000 ] - [ -0.0022902500000000, -0.0008859800000000, -0.0051095000000000 ] - [ -0.0021282800000000, -0.0009935300000000, -0.0053378200000000 ] - [ -0.0012889600000000, -0.0000738600000000, 0.0021995300000000 ] - [ -0.0012850500000000, -0.0000805700000000, 0.0022642800000000 ] - [ -0.0016752900000000, -0.0006133400000000, 0.0015143900000000 ] - [ -0.0014137200000000, -0.0003445900000000, 0.0020778400000000 ] - [ -0.0018147400000000, 0.0000353300000000, 0.0022624500000000 ] - [ -0.0014458000000000, -0.0004218900000000, 0.0021809000000000 ] - [ -0.0012935600000000, -0.0000749100000000, 0.0021995200000000 ] - [ -0.0013231400000000, -0.0000271500000000, 0.0021767800000000 ] - [ -0.0090073300000000, 0.0020443900000000, -0.0028314000000000 ] - [ -0.0090937400000000, 0.0021852600000000, -0.0026904800000000 ] - [ -0.0091378000000000, 0.0017402800000000, -0.0029451400000000 ] - [ -0.0091804400000000, 0.0018063900000000, -0.0029827400000000 ] - [ 0.0073859600000000, -0.0638724800000000, -0.0266756200000000 ] - [ -0.0233917200000000, -0.0013022700000000, -0.0004211400000000 ] - [ -0.0236223200000000, -0.0019814300000000, -0.0003281100000000 ] - [ -0.0236112400000000, -0.0019851300000000, -0.0003128700000000 ] - [ 0.0090529200000000, -0.0015335600000000, 0.0030323700000000 ] - [ 0.0092227400000000, -0.0014880100000000, 0.0030317400000000 ] - [ 0.0091813900000000, -0.0019368100000000, 0.0027799100000000 ] - [ 0.0091176500000000, -0.0016473600000000, 0.0030031800000000 ] - [ 0.0236384200000000, 0.0019872400000000, 0.0005039700000000 ] - [ 0.0236150800000000, 0.0018701200000000, 0.0004841500000000 ] - [ 0.0237387000000000, 0.0021399500000000, 0.0014963900000000 ] - [ 0.0234465200000000, 0.0019838300000000, 0.0009739500000000 ] - [ 0.0114125700000000, 0.0018738800000000, 0.0019346500000000 ] - [ 0.0083080200000000, 0.0021911000000000, 0.0024974700000000 ] - [ 0.0092200600000000, 0.0016959300000000, 0.0030872700000000 ] - [ 0.0092167600000000, 0.0016811600000000, 0.0030951900000000 ] - [ -0.0091664000000000, -0.0017334400000000, -0.0029576600000000 ] - [ -0.0090655600000000, -0.0017378100000000, -0.0028467100000000 ] - [ -0.0091220700000000, -0.0011714100000000, -0.0020867800000000 ] - [ -0.0091065000000000, -0.0021162000000000, -0.0031890700000000 ] - [ -0.0234960300000000, 0.0020268200000000, -0.0004807400000000 ] - [ -0.0235313000000000, 0.0021750500000000, -0.0004137100000000 ] - [ -0.0236063900000000, 0.0023626900000000, -0.0004488700000000 ] - [ -0.0237708300000000, 0.0021190300000000, -0.0004377700000000 ] - [ 0.0236119200000000, -0.0018947900000000, 0.0004607400000000 ] - [ 0.0238756700000000, -0.0018130000000000, 0.0004698100000000 ] - [ 0.0236982400000000, -0.0020739000000000, 0.0004230700000000 ] - [ 0.0236311500000000, -0.0020434200000000, 0.0005056200000000 ] - [ 0.0014884600000000, 0.0033172200000000, -0.0003159500000000 ] - [ 0.0012940800000000, 0.0034299000000000, -0.0004789900000000 ] - [ 0.0011500200000000, 0.0033857300000000, -0.0005681900000000 ] - [ 0.0014029500000000, 0.0033825400000000, -0.0003433400000000 ] - [ 0.0016430100000000, -0.0037320400000000, -0.0006758800000000 ] - [ 0.0009880100000000, -0.0035975400000000, -0.0004386900000000 ] - [ 0.0014072900000000, -0.0032782700000000, -0.0003312800000000 ] - [ 0.0014299800000000, -0.0032902000000000, -0.0003209400000000 ] - [ 0.0213994800000000, 0.0070663200000000, -0.0070617100000000 ] - [ 0.0267668500000000, 0.0070496100000000, -0.0065919200000000 ] - [ 0.0217448600000000, 0.0069589800000000, -0.0078353600000000 ] - [ 0.0217604000000000, 0.0069680700000000, -0.0078125400000000 ] - [ -0.0422171200000000, 0.0540702100000000, 0.0297982100000000 ] - [ -0.0075342800000000, -0.0095776100000000, 0.0005900400000000 ] - [ -0.0077521200000000, -0.0096710000000000, 0.0005456500000000 ] - [ -0.0077817100000000, -0.0096792700000000, 0.0005480400000000 ] - [ 0.0077581100000000, 0.0096597100000000, -0.0006107600000000 ] - [ 0.0077879500000000, 0.0097034600000000, -0.0005478600000000 ] - [ 0.0077675300000000, 0.0093935200000000, -0.0009028000000000 ] - [ 0.0079105200000000, 0.0095004500000000, -0.0008895700000000 ] - [ -0.0076305400000000, 0.0096088200000000, 0.0003713800000000 ] - [ -0.0079731000000000, 0.0095781700000000, 0.0003921200000000 ] - [ -0.0077966000000000, 0.0096064300000000, 0.0008468300000000 ] - [ -0.0076367100000000, 0.0095774700000000, 0.0007592800000000 ] - [ -0.0014017200000000, 0.0031325500000000, 0.0001758900000000 ] - [ -0.0014464900000000, 0.0031287900000000, 0.0001138000000000 ] - [ -0.0014550400000000, 0.0028872600000000, 0.0007302600000000 ] - [ -0.0014149200000000, 0.0031636800000000, 0.0002302500000000 ] - [ -0.0008621800000000, 0.0016728000000000, -0.0008088000000000 ] - [ 0.0029233200000000, 0.0035930200000000, -0.0004212300000000 ] - [ 0.0012265600000000, 0.0040304400000000, -0.0001069500000000 ] - [ 0.0012427800000000, 0.0040648900000000, -0.0001002600000000 ] - [ 0.0078122300000000, -0.0103612100000000, -0.0004491000000000 ] - [ 0.0076828500000000, -0.0100416900000000, -0.0005608600000000 ] - [ 0.0077562800000000, -0.0096925100000000, -0.0006810000000000 ] - [ 0.0077913900000000, -0.0096840600000000, -0.0007072500000000 ] - [ 0.0012803000000000, -0.0041575200000000, -0.0000192800000000 ] - [ 0.0012575300000000, -0.0041587600000000, -0.0000309100000000 ] - [ 0.0012437300000000, -0.0040088000000000, 0.0000186600000000 ] - [ 0.0013282400000000, -0.0040629500000000, -0.0000889100000000 ] - [ -0.0012358700000000, -0.0040131300000000, -0.0000194900000000 ] - [ -0.0012555700000000, -0.0040325700000000, -0.0000325700000000 ] - [ 0.0000264700000000, 0.0001868300000000, -0.0057822100000000 ] - [ -0.0011939900000000, -0.0038942300000000, 0.0001292800000000 ] - [ -0.0013137800000000, 0.0041994100000000, 0.0005669100000000 ] - [ -0.0014213200000000, 0.0038374400000000, 0.0000198200000000 ] - [ -0.0012873500000000, 0.0039904300000000, 0.0000526600000000 ] - [ -0.0012200800000000, 0.0039961100000000, 0.0000555000000000 ] - [ -0.0217557600000000, -0.0068388900000000, 0.0077259900000000 ] - [ -0.0218500900000000, -0.0069058900000000, 0.0077699600000000 ] - [ -0.0217108200000000, -0.0068888100000000, 0.0076824600000000 ] - [ -0.0220450500000000, -0.0069372200000000, 0.0075517600000000 ] - [ -0.0218241000000000, 0.0065803000000000, 0.0077546000000000 ] - [ -0.0219031100000000, 0.0067535100000000, 0.0078164900000000 ] - [ -0.0218071200000000, 0.0069614300000000, 0.0077348800000000 ] - [ -0.0217861600000000, 0.0069566900000000, 0.0077527100000000 ] - [ -0.0026596600000000, -0.0052696900000000, 0.0011122500000000 ] - [ -0.0013814000000000, -0.0031793100000000, 0.0004916500000000 ] - [ -0.0014098800000000, -0.0032092000000000, 0.0001206700000000 ] - [ -0.0014205400000000, -0.0031909300000000, 0.0001185700000000 ] - [ 0.0217447300000000, -0.0070008300000000, -0.0078052800000000 ] - [ 0.0217813800000000, -0.0071729600000000, -0.0078977800000000 ] - [ 0.0218964000000000, -0.0070638100000000, -0.0076795200000000 ] - [ 0.0217404400000000, -0.0069610300000000, -0.0077663800000000 ]- atom: 77 displacement: [ -0.0039971245787133, 0.0000000000000000, 0.0091664057897437 ] forces: - [ 0.0024286800000000, 0.0009429600000000, 0.0054510600000000 ] - [ 0.0016658100000000, 0.0011208200000000, 0.0057454000000000 ] - [ 0.0021227800000000, 0.0007836100000000, 0.0051245900000000 ] - [ 0.0022066600000000, 0.0008967300000000, 0.0052357600000000 ] - [ 0.0013225900000000, 0.0000008100000000, -0.0021831800000000 ] - [ 0.0012615000000000, -0.0001297500000000, -0.0019848700000000 ] - [ 0.0012778300000000, -0.0001274000000000, -0.0023127700000000 ] - [ 0.0012972600000000, -0.0000376400000000, -0.0022239400000000 ] - [ 0.0010551900000000, -0.0002547000000000, -0.0017692300000000 ] - [ 0.0015667700000000, -0.0001225600000000, -0.0020894700000000 ] - [ 0.0013233000000000, 0.0000503200000000, -0.0022558300000000 ] - [ 0.0012825100000000, 0.0000750200000000, -0.0022661500000000 ] - [ 0.0021732000000000, -0.0008541700000000, 0.0053095100000000 ] - [ 0.0021300600000000, -0.0008906000000000, 0.0052590100000000 ] - [ 0.0020981800000000, -0.0009283300000000, 0.0055708500000000 ] - [ 0.0021882300000000, -0.0009779500000000, 0.0054950900000000 ] - [ -0.0028278000000000, -0.0006701700000000, -0.0040336000000000 ] - [ -0.0020744000000000, 0.0009004400000000, -0.0052750000000000 ] - [ -0.0021240500000000, 0.0008403800000000, -0.0055418100000000 ] - [ -0.0021748400000000, 0.0008405300000000, -0.0055205400000000 ] - [ -0.0034586500000000, -0.0023217000000000, -0.0018419900000000 ] - [ -0.0021397400000000, -0.0006912600000000, -0.0050828400000000 ] - [ -0.0018610500000000, -0.0008277600000000, -0.0060183100000000 ] - [ -0.0022837200000000, -0.0008902000000000, -0.0054898600000000 ] - [ -0.0012883300000000, -0.0000501400000000, 0.0020437400000000 ] - [ -0.0013401600000000, -0.0000715400000000, 0.0019082600000000 ] - [ -0.0008106900000000, 0.0001954800000000, 0.0042926700000000 ] - [ -0.0008575100000000, 0.0001914000000000, 0.0021710100000000 ] - [ -0.0009192800000000, -0.0001417900000000, 0.0020922600000000 ] - [ -0.0014613500000000, -0.0000077500000000, 0.0023310400000000 ] - [ -0.0013078800000000, 0.0001193000000000, 0.0019460400000000 ] - [ -0.0012995500000000, 0.0000193800000000, 0.0020370800000000 ] - [ -0.0094452600000000, 0.0014142800000000, -0.0030865300000000 ] - [ -0.0090954400000000, 0.0016669700000000, -0.0027355500000000 ] - [ -0.0092629800000000, 0.0017685300000000, -0.0031209900000000 ] - [ -0.0092433600000000, 0.0017277100000000, -0.0031160300000000 ] - [ -0.0483371300000000, 0.0332144800000000, 0.0273547800000000 ] - [ -0.0228359300000000, -0.0029278000000000, -0.0003428200000000 ] - [ -0.0236047900000000, -0.0020372600000000, -0.0007349000000000 ] - [ -0.0235874000000000, -0.0019971800000000, -0.0007493900000000 ] - [ 0.0093758700000000, -0.0018647200000000, 0.0030437400000000 ] - [ 0.0091220500000000, -0.0019407100000000, 0.0030197000000000 ] - [ 0.0090808500000000, -0.0016069100000000, 0.0029303700000000 ] - [ 0.0091742500000000, -0.0015948400000000, 0.0030439300000000 ] - [ 0.0235804900000000, 0.0020165900000000, 0.0002424600000000 ] - [ 0.0235692500000000, 0.0021587000000000, 0.0001406500000000 ] - [ 0.0232027500000000, 0.0019341500000000, 0.0009898900000000 ] - [ 0.0244325400000000, 0.0016660800000000, 0.0002192500000000 ] - [ 0.0105391800000000, 0.0042875900000000, 0.0056792700000000 ] - [ 0.0103778600000000, 0.0005409600000000, 0.0019263600000000 ] - [ 0.0090707100000000, 0.0017524300000000, 0.0028786100000000 ] - [ 0.0090602900000000, 0.0016871900000000, 0.0028356500000000 ] - [ -0.0091282400000000, -0.0016859300000000, -0.0032057900000000 ] - [ -0.0093544700000000, -0.0013831500000000, -0.0033301100000000 ] - [ -0.0122738600000000, -0.0040766000000000, -0.0035273600000000 ] - [ -0.0087883000000000, -0.0012857100000000, -0.0027865600000000 ] - [ -0.0240065200000000, 0.0024266600000000, -0.0001740500000000 ] - [ -0.0236707600000000, 0.0019860800000000, -0.0003456600000000 ] - [ -0.0234073400000000, 0.0020600400000000, -0.0006338000000000 ] - [ -0.0236247400000000, 0.0020255800000000, -0.0005498600000000 ] - [ 0.0238722500000000, -0.0020234900000000, 0.0004455400000000 ] - [ 0.0235287200000000, -0.0020240100000000, 0.0005519500000000 ] - [ 0.0236090900000000, -0.0019881000000000, 0.0002951200000000 ] - [ 0.0236591100000000, -0.0019467000000000, 0.0002936000000000 ] - [ 0.0010674500000000, 0.0031330300000000, -0.0000377600000000 ] - [ 0.0015134100000000, 0.0027763400000000, 0.0000041700000000 ] - [ 0.0022706200000000, 0.0031034400000000, 0.0004541200000000 ] - [ 0.0012430700000000, 0.0031865200000000, -0.0002769200000000 ] - [ 0.0011235100000000, -0.0028096000000000, -0.0004687300000000 ] - [ 0.0013591300000000, -0.0033641300000000, -0.0006185700000000 ] - [ 0.0014233300000000, -0.0031929400000000, -0.0000946500000000 ] - [ 0.0014311200000000, -0.0031724100000000, -0.0000882100000000 ] - [ 0.0211618000000000, 0.0070649200000000, -0.0086734400000000 ] - [ 0.0156471000000000, 0.0090172200000000, -0.0073576400000000 ] - [ 0.0218885000000000, 0.0069962000000000, -0.0075737200000000 ] - [ 0.0218194600000000, 0.0069903800000000, -0.0076596400000000 ] - [ 0.0279222400000000, -0.0486166500000000, -0.0439464000000000 ] - [ -0.0084159100000000, -0.0095313700000000, 0.0007904000000000 ] - [ -0.0078745600000000, -0.0095755800000000, 0.0008599400000000 ] - [ -0.0077656500000000, -0.0095898100000000, 0.0008598200000000 ] - [ 0.0077882200000000, 0.0096362200000000, -0.0006579100000000 ] - [ 0.0078029400000000, 0.0095905900000000, -0.0005875800000000 ] - [ 0.0081344600000000, 0.0099084200000000, -0.0006412500000000 ] - [ 0.0073643200000000, 0.0099528600000000, -0.0003613600000000 ] - [ -0.0078748800000000, 0.0098700300000000, 0.0008327200000000 ] - [ -0.0077074800000000, 0.0097248100000000, 0.0007042200000000 ] - [ -0.0079309200000000, 0.0093664400000000, 0.0008090100000000 ] - [ -0.0076970900000000, 0.0095213800000000, 0.0007098200000000 ] - [ -0.0015240100000000, 0.0033270500000000, 0.0003573700000000 ] - [ -0.0013756000000000, 0.0033315100000000, 0.0003339000000000 ] - [ -0.0013507500000000, 0.0032042000000000, 0.0003106100000000 ] - [ -0.0014360500000000, 0.0032317300000000, 0.0002028100000000 ] - [ 0.0013821500000000, 0.0040438500000000, -0.0006340700000000 ] - [ 0.0003939700000000, 0.0043828200000000, 0.0001083000000000 ] - [ 0.0012703600000000, 0.0040280200000000, 0.0001141500000000 ] - [ 0.0012698900000000, 0.0039968700000000, 0.0001558600000000 ] - [ 0.0074479500000000, -0.0095105100000000, -0.0006355000000000 ] - [ 0.0078641900000000, -0.0095615000000000, -0.0007844900000000 ] - [ 0.0077870100000000, -0.0097005200000000, -0.0005286700000000 ] - [ 0.0077438000000000, -0.0097382600000000, -0.0005310600000000 ] - [ 0.0011669100000000, -0.0039446700000000, -0.0000953600000000 ] - [ 0.0012648200000000, -0.0039885200000000, -0.0001530100000000 ] - [ 0.0013180900000000, -0.0040898400000000, 0.0000650000000000 ] - [ 0.0012371300000000, -0.0040532300000000, 0.0000614300000000 ] - [ -0.0012581500000000, -0.0041009500000000, 0.0003222500000000 ] - [ -0.0011980400000000, -0.0040705100000000, 0.0003851400000000 ] - [ -0.0029624200000000, 0.0016139300000000, 0.0085882700000000 ] - [ -0.0013213000000000, -0.0041713800000000, -0.0001881000000000 ] - [ -0.0007783600000000, 0.0032658200000000, -0.0000091000000000 ] - [ -0.0012020300000000, 0.0041454600000000, -0.0000769900000000 ] - [ -0.0012313600000000, 0.0039945100000000, 0.0002128800000000 ] - [ -0.0012119600000000, 0.0040005600000000, 0.0001572300000000 ] - [ -0.0218094100000000, -0.0071121200000000, 0.0080025200000000 ] - [ -0.0215866700000000, -0.0070750400000000, 0.0077551600000000 ] - [ -0.0219231800000000, -0.0058329600000000, 0.0082163200000000 ] - [ -0.0218354700000000, -0.0069134500000000, 0.0077013900000000 ] - [ -0.0216580600000000, 0.0069740600000000, 0.0076414600000000 ] - [ -0.0218488100000000, 0.0070029500000000, 0.0076582100000000 ] - [ -0.0217813800000000, 0.0069450900000000, 0.0078457000000000 ] - [ -0.0217464900000000, 0.0069492000000000, 0.0078383200000000 ] - [ -0.0017595700000000, -0.0045440800000000, -0.0005816300000000 ] - [ -0.0022230700000000, -0.0024680100000000, -0.0003612400000000 ] - [ -0.0013991300000000, -0.0033357500000000, 0.0005214900000000 ] - [ -0.0013550400000000, -0.0033205700000000, 0.0004835700000000 ] - [ 0.0217603300000000, -0.0069524100000000, -0.0077621000000000 ] - [ 0.0218745400000000, -0.0068664400000000, -0.0077998100000000 ] - [ 0.0218095400000000, -0.0070121600000000, -0.0077234200000000 ] - [ 0.0217311200000000, -0.0069937800000000, -0.0077306800000000 ]- atom: 77 displacement: [ 0.0039971245787133, 0.0000000000000000, -0.0091664057897437 ] forces: - [ 0.0018929100000000, 0.0007926600000000, 0.0053532700000000 ] - [ 0.0026571900000000, 0.0006130300000000, 0.0050595500000000 ] - [ 0.0021995500000000, 0.0009515200000000, 0.0056772700000000 ] - [ 0.0021149600000000, 0.0008378400000000, 0.0055653500000000 ] - [ 0.0012789900000000, -0.0000556200000000, -0.0020854200000000 ] - [ 0.0013398800000000, 0.0000757500000000, -0.0022848900000000 ] - [ 0.0013239300000000, 0.0000741500000000, -0.0019587600000000 ] - [ 0.0013040900000000, -0.0000163700000000, -0.0020479500000000 ] - [ 0.0015478900000000, 0.0003080200000000, -0.0025026000000000 ] - [ 0.0010338300000000, 0.0001760300000000, -0.0021820400000000 ] - [ 0.0012781000000000, 0.0000043000000000, -0.0020156800000000 ] - [ 0.0013190200000000, -0.0000202300000000, -0.0020054300000000 ] - [ 0.0021490400000000, -0.0008795000000000, 0.0054928900000000 ] - [ 0.0021912700000000, -0.0008439500000000, 0.0055422500000000 ] - [ 0.0022236800000000, -0.0008067600000000, 0.0052309300000000 ] - [ 0.0021340900000000, -0.0007558700000000, 0.0053067400000000 ] - [ -0.0014900700000000, 0.0024447300000000, -0.0067805600000000 ] - [ -0.0022476000000000, 0.0008334100000000, -0.0055270100000000 ] - [ -0.0021975800000000, 0.0008935500000000, -0.0052611300000000 ] - [ -0.0021472000000000, 0.0008932800000000, -0.0052822100000000 ] - [ -0.0009387200000000, 0.0005331000000000, -0.0088030700000000 ] - [ -0.0021825600000000, -0.0010424400000000, -0.0057194700000000 ] - [ -0.0024629600000000, -0.0009067200000000, -0.0047815700000000 ] - [ -0.0020381800000000, -0.0008437000000000, -0.0053135900000000 ] - [ -0.0013126400000000, -0.0000043100000000, 0.0022268400000000 ] - [ -0.0012619200000000, 0.0000169900000000, 0.0023611400000000 ] - [ -0.0018210500000000, -0.0002453800000000, -0.0000518500000000 ] - [ -0.0017432800000000, -0.0002453600000000, 0.0020990100000000 ] - [ -0.0016782500000000, 0.0001933300000000, 0.0021781900000000 ] - [ -0.0011404700000000, 0.0000593800000000, 0.0019398900000000 ] - [ -0.0012934600000000, -0.0000661900000000, 0.0023244000000000 ] - [ -0.0013019700000000, 0.0000340800000000, 0.0022330800000000 ] - [ -0.0089079000000000, 0.0020373100000000, -0.0029343300000000 ] - [ -0.0092452900000000, 0.0017786600000000, -0.0032858600000000 ] - [ -0.0090822200000000, 0.0016771700000000, -0.0029058900000000 ] - [ -0.0091009100000000, 0.0017184300000000, -0.0029114000000000 ] - [ 0.0017711200000000, -0.0384341700000000, -0.0286107300000000 ] - [ -0.0244333400000000, -0.0010875200000000, -0.0005203100000000 ] - [ -0.0236566000000000, -0.0019819300000000, -0.0001259300000000 ] - [ -0.0236710900000000, -0.0020189100000000, -0.0001098200000000 ] - [ 0.0089748200000000, -0.0015847000000000, 0.0029685600000000 ] - [ 0.0092259300000000, -0.0015105600000000, 0.0029973900000000 ] - [ 0.0092615000000000, -0.0018373600000000, 0.0030970200000000 ] - [ 0.0091684200000000, -0.0018490300000000, 0.0029826900000000 ] - [ 0.0236789200000000, 0.0019980300000000, 0.0006186800000000 ] - [ 0.0236882900000000, 0.0018607600000000, 0.0007155600000000 ] - [ 0.0240558800000000, 0.0020797900000000, -0.0001427900000000 ] - [ 0.0228224800000000, 0.0023514000000000, 0.0006349000000000 ] - [ 0.0077691700000000, -0.0008732300000000, 0.0003706400000000 ] - [ 0.0079710200000000, 0.0029061300000000, 0.0041205200000000 ] - [ 0.0092748100000000, 0.0016912200000000, 0.0031474900000000 ] - [ 0.0092805500000000, 0.0017567000000000, 0.0031921300000000 ] - [ -0.0092129100000000, -0.0017580600000000, -0.0028217400000000 ] - [ -0.0089879500000000, -0.0020596700000000, -0.0026982400000000 ] - [ -0.0060434000000000, 0.0006500700000000, -0.0025176900000000 ] - [ -0.0095550000000000, -0.0021556700000000, -0.0032428700000000 ] - [ -0.0232566300000000, 0.0016005500000000, -0.0006710700000000 ] - [ -0.0235869800000000, 0.0020243700000000, -0.0005126700000000 ] - [ -0.0238508100000000, 0.0019520300000000, -0.0002245100000000 ] - [ -0.0236368600000000, 0.0019914900000000, -0.0003096200000000 ] - [ 0.0233865100000000, -0.0019930300000000, 0.0004171900000000 ] - [ 0.0237312200000000, -0.0019884200000000, 0.0003083200000000 ] - [ 0.0236491000000000, -0.0020232900000000, 0.0005629000000000 ] - [ 0.0235999100000000, -0.0020624500000000, 0.0005664100000000 ] - [ 0.0017479000000000, 0.0033606700000000, -0.0004642600000000 ] - [ 0.0013026000000000, 0.0037192500000000, -0.0005116500000000 ] - [ 0.0005353900000000, 0.0033942800000000, -0.0009639900000000 ] - [ 0.0015752500000000, 0.0033075600000000, -0.0002260300000000 ] - [ 0.0016925400000000, -0.0036848200000000, -0.0000433600000000 ] - [ 0.0014564300000000, -0.0031325600000000, 0.0001123200000000 ] - [ 0.0013944700000000, -0.0033020700000000, -0.0004089800000000 ] - [ 0.0013868200000000, -0.0033225600000000, -0.0004151700000000 ] - [ 0.0224199500000000, 0.0068683700000000, -0.0068533400000000 ] - [ 0.0279624600000000, 0.0048945500000000, -0.0081611800000000 ] - [ 0.0216801700000000, 0.0069323100000000, -0.0079530200000000 ] - [ 0.0217493500000000, 0.0069396200000000, -0.0078668700000000 ] - [ -0.0441712600000000, 0.0306351800000000, 0.0456321100000000 ] - [ -0.0071367400000000, -0.0098163900000000, 0.0004968600000000 ] - [ -0.0076780000000000, -0.0097710200000000, 0.0004282200000000 ] - [ -0.0077864900000000, -0.0097576100000000, 0.0004276600000000 ] - [ 0.0077641600000000, 0.0097114900000000, -0.0006291300000000 ] - [ 0.0077501800000000, 0.0097559100000000, -0.0007001200000000 ] - [ 0.0074167800000000, 0.0094405600000000, -0.0006441000000000 ] - [ 0.0081887100000000, 0.0093938200000000, -0.0009251600000000 ] - [ -0.0076781100000000, 0.0094784400000000, 0.0004539100000000 ] - [ -0.0078456500000000, 0.0096231200000000, 0.0005818500000000 ] - [ -0.0076217300000000, 0.0099811000000000, 0.0004787600000000 ] - [ -0.0078545700000000, 0.0098250800000000, 0.0005788100000000 ] - [ -0.0012959400000000, 0.0031679900000000, 0.0001454900000000 ] - [ -0.0014420400000000, 0.0031640100000000, 0.0001698500000000 ] - [ -0.0014664200000000, 0.0032901900000000, 0.0001974400000000 ] - [ -0.0013818100000000, 0.0032636400000000, 0.0003014000000000 ] - [ 0.0011222300000000, 0.0040321500000000, 0.0005530500000000 ] - [ 0.0020918400000000, 0.0036727600000000, -0.0001945500000000 ] - [ 0.0012171900000000, 0.0040297500000000, -0.0002019000000000 ] - [ 0.0012170800000000, 0.0040594800000000, -0.0002427000000000 ] - [ 0.0081051700000000, -0.0098356300000000, -0.0006522400000000 ] - [ 0.0076876700000000, -0.0097863400000000, -0.0005035000000000 ] - [ 0.0077650900000000, -0.0096478700000000, -0.0007578100000000 ] - [ 0.0078080300000000, -0.0096104300000000, -0.0007552200000000 ] - [ 0.0013201700000000, -0.0041121400000000, 0.0000057200000000 ] - [ 0.0012220700000000, -0.0040684400000000, 0.0000634900000000 ] - [ 0.0011690200000000, -0.0039672500000000, -0.0001514300000000 ] - [ 0.0012502700000000, -0.0040048100000000, -0.0001487100000000 ] - [ -0.0012287300000000, -0.0039570700000000, -0.0002330400000000 ] - [ -0.0012892700000000, -0.0039876800000000, -0.0002958500000000 ] - [ 0.0005276100000000, -0.0097831200000000, -0.0086216500000000 ] - [ -0.0011649100000000, -0.0038869800000000, 0.0002758400000000 ] - [ -0.0016984200000000, 0.0047639900000000, 0.0000988900000000 ] - [ -0.0012848900000000, 0.0039122400000000, 0.0001628200000000 ] - [ -0.0012556600000000, 0.0040623200000000, -0.0001235400000000 ] - [ -0.0012748600000000, 0.0040561800000000, -0.0000687400000000 ] - [ -0.0217591700000000, -0.0068188200000000, 0.0075263800000000 ] - [ -0.0219797700000000, -0.0068547300000000, 0.0077721300000000 ] - [ -0.0216441000000000, -0.0081079000000000, 0.0073090100000000 ] - [ -0.0217318500000000, -0.0070162500000000, 0.0078278300000000 ] - [ -0.0219090600000000, 0.0069529300000000, 0.0078846100000000 ] - [ -0.0217199400000000, 0.0069265200000000, 0.0078681600000000 ] - [ -0.0217862000000000, 0.0069838500000000, 0.0076823400000000 ] - [ -0.0218213100000000, 0.0069801400000000, 0.0076898000000000 ] - [ -0.0010539500000000, -0.0019488500000000, 0.0010804400000000 ] - [ -0.0005954500000000, -0.0040293300000000, 0.0008598400000000 ] - [ -0.0014196100000000, -0.0031594600000000, -0.0000180500000000 ] - [ -0.0014627100000000, -0.0031758800000000, 0.0000220500000000 ] - [ 0.0218075000000000, -0.0069760700000000, -0.0077656300000000 ] - [ 0.0216946300000000, -0.0070623400000000, -0.0077299900000000 ] - [ 0.0217597600000000, -0.0069184600000000, -0.0078024400000000 ] - [ 0.0218378500000000, -0.0069354700000000, -0.0077961600000000 ]- atom: 93 displacement: [ 0.0099999842208327, 0.0000000000000000, 0.0000177646586516 ] forces: - [ 0.0024379800000000, 0.0007575000000000, 0.0053660900000000 ] - [ 0.0020505900000000, 0.0009708600000000, 0.0052813200000000 ] - [ 0.0021659800000000, 0.0008847500000000, 0.0053672500000000 ] - [ 0.0019850300000000, 0.0008147100000000, 0.0051907400000000 ] - [ 0.0013314200000000, 0.0000205300000000, -0.0022742600000000 ] - [ 0.0012581900000000, -0.0000037900000000, -0.0021322400000000 ] - [ 0.0012809300000000, -0.0000234500000000, -0.0021265300000000 ] - [ 0.0013942900000000, -0.0001443200000000, -0.0022610800000000 ] - [ 0.0050960500000000, -0.0008898400000000, -0.0025566500000000 ] - [ 0.0048976700000000, 0.0012960400000000, -0.0016407200000000 ] - [ 0.0012935600000000, 0.0000355900000000, -0.0021600900000000 ] - [ 0.0013065800000000, 0.0000345700000000, -0.0021660800000000 ] - [ 0.0021576800000000, -0.0008513200000000, 0.0054158100000000 ] - [ 0.0021644300000000, -0.0008771000000000, 0.0053508300000000 ] - [ 0.0025230300000000, -0.0016319800000000, 0.0052590400000000 ] - [ 0.0019918200000000, -0.0009336800000000, 0.0054042500000000 ] - [ -0.0021927800000000, 0.0006282600000000, -0.0052194200000000 ] - [ -0.0021194400000000, 0.0009503900000000, -0.0054307500000000 ] - [ -0.0021560300000000, 0.0008562700000000, -0.0054227200000000 ] - [ -0.0021640300000000, 0.0008580100000000, -0.0054290100000000 ] - [ -0.0020485700000000, -0.0007552900000000, -0.0054971400000000 ] - [ -0.0022638900000000, -0.0008950100000000, -0.0053825600000000 ] - [ -0.0022983200000000, -0.0008554600000000, -0.0053513800000000 ] - [ -0.0018744000000000, -0.0007420400000000, -0.0054271800000000 ] - [ -0.0013012300000000, -0.0000395900000000, 0.0021265200000000 ] - [ -0.0013013800000000, -0.0000259700000000, 0.0020834500000000 ] - [ -0.0009177400000000, -0.0002062400000000, 0.0025561000000000 ] - [ -0.0015281700000000, -0.0000381900000000, 0.0022152900000000 ] - [ -0.0011535800000000, -0.0000792400000000, 0.0021935700000000 ] - [ -0.0015120400000000, -0.0001236800000000, 0.0019160000000000 ] - [ -0.0012991200000000, -0.0000229200000000, 0.0021729100000000 ] - [ -0.0012925900000000, 0.0000694800000000, 0.0020780200000000 ] - [ -0.0090277200000000, 0.0017056100000000, -0.0029256600000000 ] - [ -0.0094467700000000, 0.0017635400000000, -0.0031715100000000 ] - [ -0.0091796000000000, 0.0017113500000000, -0.0030071100000000 ] - [ -0.0091822800000000, 0.0017118000000000, -0.0030185700000000 ] - [ -0.0259147800000000, -0.0016841800000000, 0.0003265400000000 ] - [ -0.0232845600000000, -0.0000004100000000, 0.0007251600000000 ] - [ -0.0236668500000000, -0.0020292100000000, -0.0004977800000000 ] - [ -0.0235853100000000, -0.0019835500000000, -0.0004731400000000 ] - [ 0.0093409600000000, -0.0018340400000000, 0.0030587500000000 ] - [ 0.0090760200000000, -0.0017313900000000, 0.0029606000000000 ] - [ 0.0092853700000000, -0.0017489500000000, 0.0030889500000000 ] - [ 0.0090685000000000, -0.0017944700000000, 0.0028478300000000 ] - [ 0.0236075100000000, 0.0020096400000000, 0.0003972000000000 ] - [ 0.0236495300000000, 0.0020128800000000, 0.0003509400000000 ] - [ 0.0311931700000000, 0.0092027900000000, -0.0100191300000000 ] - [ 0.0232672000000000, 0.0019837400000000, 0.0007050600000000 ] - [ 0.0346476200000000, 0.0278532800000000, 0.0081052400000000 ] - [ 0.0085314100000000, 0.0019965200000000, 0.0029015400000000 ] - [ 0.0091589400000000, 0.0017345600000000, 0.0029634300000000 ] - [ 0.0090883900000000, 0.0017582000000000, 0.0029758600000000 ] - [ -0.0091864200000000, -0.0017363000000000, -0.0030297900000000 ] - [ -0.0092396500000000, -0.0016625700000000, -0.0030882400000000 ] - [ -0.0093212400000000, -0.0010482600000000, -0.0024406500000000 ] - [ -0.0100456200000000, -0.0014450000000000, -0.0031395700000000 ] - [ -0.0236531800000000, 0.0020677500000000, -0.0005612800000000 ] - [ -0.0236848800000000, 0.0018028800000000, -0.0003222700000000 ] - [ -0.0237513600000000, 0.0020220900000000, -0.0004241300000000 ] - [ -0.0235367000000000, 0.0019792100000000, -0.0004551900000000 ] - [ 0.0237759100000000, -0.0019084000000000, -0.0000258700000000 ] - [ 0.0236042800000000, -0.0019573700000000, 0.0003931400000000 ] - [ 0.0236297200000000, -0.0019247200000000, 0.0004260600000000 ] - [ 0.0236218100000000, -0.0020252700000000, 0.0003882000000000 ] - [ 0.0013862000000000, 0.0032236800000000, -0.0002136700000000 ] - [ 0.0014582500000000, 0.0031636600000000, -0.0001273300000000 ] - [ 0.0016013900000000, 0.0032400400000000, -0.0006149000000000 ] - [ 0.0016527300000000, 0.0029261600000000, -0.0001297000000000 ] - [ 0.0013115100000000, -0.0031489200000000, -0.0003042200000000 ] - [ 0.0015519600000000, -0.0032038100000000, -0.0001988500000000 ] - [ 0.0014083200000000, -0.0032313000000000, -0.0002372900000000 ] - [ 0.0014032000000000, -0.0032297000000000, -0.0002124500000000 ] - [ 0.0182128100000000, 0.0074993300000000, -0.0076448700000000 ] - [ 0.0222069100000000, 0.0070761000000000, -0.0077892900000000 ] - [ 0.0217987600000000, 0.0069429900000000, -0.0077545900000000 ] - [ 0.0218108700000000, 0.0069708400000000, -0.0077210400000000 ] - [ -0.0052686200000000, -0.0075747400000000, 0.0018789500000000 ] - [ -0.0075441100000000, -0.0113335800000000, -0.0001714300000000 ] - [ -0.0077511100000000, -0.0096584500000000, 0.0006842200000000 ] - [ -0.0078048900000000, -0.0096742900000000, 0.0006608400000000 ] - [ 0.0078017400000000, 0.0096682700000000, -0.0006479000000000 ] - [ 0.0077591700000000, 0.0096870500000000, -0.0006010500000000 ] - [ 0.0071526700000000, 0.0084240500000000, -0.0027725000000000 ] - [ 0.0079519900000000, 0.0096256600000000, -0.0006526200000000 ] - [ -0.0078290100000000, 0.0096746200000000, 0.0007027200000000 ] - [ -0.0076910800000000, 0.0097585400000000, 0.0006748100000000 ] - [ -0.0076902400000000, 0.0097113200000000, 0.0005979600000000 ] - [ -0.0078688200000000, 0.0096890100000000, 0.0006259200000000 ] - [ -0.0014905400000000, 0.0032398400000000, 0.0002356700000000 ] - [ -0.0013632200000000, 0.0032628000000000, 0.0002908000000000 ] - [ -0.0015085300000000, 0.0032121600000000, 0.0000666300000000 ] - [ -0.0013345700000000, 0.0034167300000000, 0.0004937800000000 ] - [ -0.0368335800000000, -0.0260508200000000, -0.0025576100000000 ] - [ 0.0015525500000000, 0.0040507200000000, -0.0001424900000000 ] - [ 0.0012386300000000, 0.0040349600000000, -0.0000039500000000 ] - [ 0.0012424000000000, 0.0040232000000000, 0.0000169300000000 ] - [ 0.0076314300000000, -0.0097431300000000, -0.0002061500000000 ] - [ 0.0079281600000000, -0.0098539200000000, -0.0005315100000000 ] - [ 0.0077667100000000, -0.0097190500000000, -0.0006335300000000 ] - [ 0.0077782700000000, -0.0096511300000000, -0.0006082400000000 ] - [ 0.0011996300000000, -0.0039127600000000, -0.0001736500000000 ] - [ 0.0012693900000000, -0.0040475300000000, -0.0000031100000000 ] - [ 0.0011986500000000, -0.0039574600000000, 0.0000317200000000 ] - [ 0.0012699700000000, -0.0040248700000000, -0.0000047000000000 ] - [ -0.0012359700000000, -0.0040275200000000, 0.0000972100000000 ] - [ -0.0012354300000000, -0.0040352000000000, 0.0001002000000000 ] - [ -0.0012318800000000, -0.0041808000000000, -0.0004269800000000 ] - [ -0.0009999200000000, -0.0041804000000000, 0.0003169100000000 ] - [ -0.0012195000000000, 0.0040473600000000, 0.0000809600000000 ] - [ -0.0009381200000000, 0.0039857600000000, -0.0001496500000000 ] - [ -0.0012267300000000, 0.0040241200000000, 0.0000332100000000 ] - [ -0.0012598600000000, 0.0040487500000000, 0.0000696300000000 ] - [ -0.0217888400000000, -0.0069648400000000, 0.0077903800000000 ] - [ -0.0217355800000000, -0.0069757700000000, 0.0077742000000000 ] - [ -0.0217248000000000, -0.0070044200000000, 0.0076222500000000 ] - [ -0.0209870300000000, -0.0082577000000000, 0.0122824500000000 ] - [ -0.0218700000000000, 0.0068936300000000, 0.0077952100000000 ] - [ -0.0217974900000000, 0.0070492600000000, 0.0076730400000000 ] - [ -0.0217574800000000, 0.0069704400000000, 0.0077805100000000 ] - [ -0.0217841800000000, 0.0069555300000000, 0.0077740300000000 ] - [ -0.0018599100000000, -0.0069442100000000, 0.0035449700000000 ] - [ -0.0010971500000000, -0.0034478000000000, 0.0003033100000000 ] - [ -0.0013501300000000, -0.0032750400000000, 0.0002850400000000 ] - [ -0.0014114900000000, -0.0033111100000000, 0.0004223100000000 ] - [ 0.0217664300000000, -0.0068984900000000, -0.0077408400000000 ] - [ 0.0218269900000000, -0.0069537400000000, -0.0077310200000000 ] - [ 0.0217365700000000, -0.0069129600000000, -0.0077641900000000 ] - [ 0.0218641900000000, -0.0069507400000000, -0.0077494400000000 ]- atom: 93 displacement: [ -0.0099999842208327, 0.0000000000000000, -0.0000177646586516 ] forces: - [ 0.0018889300000000, 0.0009741900000000, 0.0054319400000000 ] - [ 0.0022747500000000, 0.0007594200000000, 0.0055203400000000 ] - [ 0.0021569300000000, 0.0008474500000000, 0.0054310400000000 ] - [ 0.0023351300000000, 0.0009168500000000, 0.0056121500000000 ] - [ 0.0012701000000000, -0.0000771400000000, -0.0019947900000000 ] - [ 0.0013452900000000, -0.0000500500000000, -0.0021393700000000 ] - [ 0.0013235200000000, -0.0000300500000000, -0.0021440400000000 ] - [ 0.0012044900000000, 0.0000901100000000, -0.0020099000000000 ] - [ -0.0023356100000000, 0.0008898200000000, -0.0017267800000000 ] - [ -0.0024337100000000, -0.0013093400000000, -0.0026485400000000 ] - [ 0.0013091700000000, 0.0000167900000000, -0.0021109800000000 ] - [ 0.0012961500000000, 0.0000181500000000, -0.0021051500000000 ] - [ 0.0021628900000000, -0.0008810200000000, 0.0053848600000000 ] - [ 0.0021556300000000, -0.0008549300000000, 0.0054507400000000 ] - [ 0.0017895000000000, -0.0001045600000000, 0.0055439700000000 ] - [ 0.0023298900000000, -0.0007965000000000, 0.0053991900000000 ] - [ -0.0021266300000000, 0.0011032100000000, -0.0055813000000000 ] - [ -0.0022018400000000, 0.0007792800000000, -0.0053680000000000 ] - [ -0.0021642500000000, 0.0008751700000000, -0.0053796800000000 ] - [ -0.0021560100000000, 0.0008730900000000, -0.0053735600000000 ] - [ -0.0022739600000000, -0.0009736500000000, -0.0053034400000000 ] - [ -0.0020550100000000, -0.0008349000000000, -0.0054215100000000 ] - [ -0.0020203100000000, -0.0008759100000000, -0.0054501400000000 ] - [ -0.0024493700000000, -0.0009871700000000, -0.0053762000000000 ] - [ -0.0013013000000000, -0.0000129100000000, 0.0021429600000000 ] - [ -0.0013011200000000, -0.0000265500000000, 0.0021869800000000 ] - [ -0.0016862700000000, 0.0001548800000000, 0.0017171400000000 ] - [ -0.0010722200000000, -0.0000142000000000, 0.0020584000000000 ] - [ -0.0014516300000000, 0.0001313700000000, 0.0020760200000000 ] - [ -0.0010881600000000, 0.0001771000000000, 0.0023544600000000 ] - [ -0.0013031600000000, 0.0000761500000000, 0.0020968300000000 ] - [ -0.0013100500000000, -0.0000168200000000, 0.0021929100000000 ] - [ -0.0093205300000000, 0.0017440900000000, -0.0030988300000000 ] - [ -0.0088977200000000, 0.0016858700000000, -0.0028418500000000 ] - [ -0.0091709900000000, 0.0017407100000000, -0.0030063500000000 ] - [ -0.0091673400000000, 0.0017397400000000, -0.0029963900000000 ] - [ -0.0213529300000000, -0.0023356200000000, -0.0011858300000000 ] - [ -0.0239872400000000, -0.0040107200000000, -0.0015686400000000 ] - [ -0.0235958700000000, -0.0019962800000000, -0.0003600400000000 ] - [ -0.0236769300000000, -0.0020347400000000, -0.0003834300000000 ] - [ 0.0090027300000000, -0.0016127900000000, 0.0029585800000000 ] - [ 0.0092743800000000, -0.0017196100000000, 0.0030583100000000 ] - [ 0.0090663600000000, -0.0017014300000000, 0.0029258100000000 ] - [ 0.0092785300000000, -0.0016514400000000, 0.0031780000000000 ] - [ 0.0236548200000000, 0.0020086100000000, 0.0004590900000000 ] - [ 0.0236136600000000, 0.0020055200000000, 0.0005044000000000 ] - [ 0.0159815800000000, -0.0052589900000000, 0.0110095700000000 ] - [ 0.0239994900000000, 0.0020325800000000, 0.0001543600000000 ] - [ -0.0160056500000000, -0.0237895900000000, -0.0016540100000000 ] - [ 0.0098191700000000, 0.0014532700000000, 0.0031286700000000 ] - [ 0.0091904600000000, 0.0017156600000000, 0.0030458700000000 ] - [ 0.0092585400000000, 0.0016909300000000, 0.0030434600000000 ] - [ -0.0091658900000000, -0.0017160300000000, -0.0029828000000000 ] - [ -0.0091070500000000, -0.0017871600000000, -0.0029324200000000 ] - [ -0.0090111300000000, -0.0023883900000000, -0.0035839100000000 ] - [ -0.0082856500000000, -0.0019988000000000, -0.0028874300000000 ] - [ -0.0236067300000000, 0.0019431800000000, -0.0002955600000000 ] - [ -0.0235762200000000, 0.0022148000000000, -0.0005370600000000 ] - [ -0.0235092100000000, 0.0019945700000000, -0.0004325700000000 ] - [ -0.0237307700000000, 0.0020448800000000, -0.0004045500000000 ] - [ 0.0234894000000000, -0.0021109300000000, 0.0008855200000000 ] - [ 0.0236605500000000, -0.0020527400000000, 0.0004612700000000 ] - [ 0.0236335300000000, -0.0020952200000000, 0.0004297200000000 ] - [ 0.0236414800000000, -0.0019925500000000, 0.0004718900000000 ] - [ 0.0014332000000000, 0.0032710500000000, -0.0002901500000000 ] - [ 0.0013590300000000, 0.0033326000000000, -0.0003775900000000 ] - [ 0.0012127500000000, 0.0032551800000000, 0.0001092200000000 ] - [ 0.0011647100000000, 0.0035704700000000, -0.0003773800000000 ] - [ 0.0015072400000000, -0.0033479300000000, -0.0002026100000000 ] - [ 0.0012643000000000, -0.0032920700000000, -0.0003071100000000 ] - [ 0.0014088600000000, -0.0032645900000000, -0.0002669000000000 ] - [ 0.0014145200000000, -0.0032665700000000, -0.0002921500000000 ] - [ 0.0253199300000000, 0.0064143000000000, -0.0078922100000000 ] - [ 0.0213635000000000, 0.0068561100000000, -0.0077365800000000 ] - [ 0.0217703900000000, 0.0069855200000000, -0.0077718400000000 ] - [ 0.0217594400000000, 0.0069576300000000, -0.0078062500000000 ] - [ -0.0102812000000000, -0.0117620000000000, -0.0005892500000000 ] - [ -0.0080302700000000, -0.0079874200000000, 0.0014671200000000 ] - [ -0.0078009000000000, -0.0096906100000000, 0.0006029100000000 ] - [ -0.0077472000000000, -0.0096748700000000, 0.0006267800000000 ] - [ 0.0077503500000000, 0.0096823400000000, -0.0006382100000000 ] - [ 0.0077929000000000, 0.0096623900000000, -0.0006862800000000 ] - [ 0.0083701600000000, 0.0109360200000000, 0.0015332600000000 ] - [ 0.0075952500000000, 0.0097241900000000, -0.0006358100000000 ] - [ -0.0077226800000000, 0.0096721300000000, 0.0005854000000000 ] - [ -0.0078615400000000, 0.0095889600000000, 0.0006137000000000 ] - [ -0.0078631500000000, 0.0096380200000000, 0.0006886700000000 ] - [ -0.0076816900000000, 0.0096596600000000, 0.0006604900000000 ] - [ -0.0013252500000000, 0.0032573800000000, 0.0002717100000000 ] - [ -0.0014544400000000, 0.0032340900000000, 0.0002157500000000 ] - [ -0.0013100200000000, 0.0032846900000000, 0.0004376700000000 ] - [ -0.0014821600000000, 0.0030779000000000, 0.0000078800000000 ] - [ 0.0391683900000000, 0.0336374500000000, 0.0019430200000000 ] - [ 0.0009295300000000, 0.0040052000000000, 0.0000533000000000 ] - [ 0.0012482400000000, 0.0040229800000000, -0.0000825700000000 ] - [ 0.0012445000000000, 0.0040345000000000, -0.0001032000000000 ] - [ 0.0079108100000000, -0.0095953800000000, -0.0010866800000000 ] - [ 0.0076221000000000, -0.0094960900000000, -0.0007541000000000 ] - [ 0.0077847800000000, -0.0096300400000000, -0.0006523200000000 ] - [ 0.0077739900000000, -0.0096983400000000, -0.0006784700000000 ] - [ 0.0012874100000000, -0.0041459200000000, 0.0000902600000000 ] - [ 0.0012162500000000, -0.0040093300000000, -0.0000833300000000 ] - [ 0.0012868300000000, -0.0040999800000000, -0.0001190400000000 ] - [ 0.0012165800000000, -0.0040327900000000, -0.0000830800000000 ] - [ -0.0012502900000000, -0.0040297700000000, -0.0000101100000000 ] - [ -0.0012509600000000, -0.0040223500000000, -0.0000125700000000 ] - [ -0.0012562300000000, -0.0038795400000000, 0.0005100400000000 ] - [ -0.0014903600000000, -0.0038743200000000, -0.0002382400000000 ] - [ -0.0012646600000000, 0.0040072900000000, 0.0000051700000000 ] - [ -0.0015545100000000, 0.0040708000000000, 0.0002407600000000 ] - [ -0.0012600500000000, 0.0040337000000000, 0.0000537400000000 ] - [ -0.0012260500000000, 0.0040082900000000, 0.0000167200000000 ] - [ -0.0217797300000000, -0.0069642800000000, 0.0077360700000000 ] - [ -0.0218331600000000, -0.0069525800000000, 0.0077542000000000 ] - [ -0.0218464600000000, -0.0069233200000000, 0.0079038900000000 ] - [ -0.0226005800000000, -0.0056738200000000, 0.0032036100000000 ] - [ -0.0216999400000000, 0.0070364800000000, 0.0077311700000000 ] - [ -0.0217703500000000, 0.0068799200000000, 0.0078549500000000 ] - [ -0.0218113200000000, 0.0069581100000000, 0.0077473500000000 ] - [ -0.0217836300000000, 0.0069733000000000, 0.0077541800000000 ] - [ -0.0009304500000000, 0.0004439500000000, -0.0030569300000000 ] - [ -0.0017221300000000, -0.0030497300000000, 0.0002023900000000 ] - [ -0.0014690000000000, -0.0032204700000000, 0.0002205500000000 ] - [ -0.0014063300000000, -0.0031859200000000, 0.0000835300000000 ] - [ 0.0218033600000000, -0.0070316800000000, -0.0077858300000000 ] - [ 0.0217422100000000, -0.0069758800000000, -0.0077958900000000 ] - [ 0.0218325900000000, -0.0070154600000000, -0.0077631000000000 ] - [ 0.0217039400000000, -0.0069782900000000, -0.0077790800000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017675500000000, 0.0009068600000000, 0.0063210700000000 ] - [ 0.0022810400000000, 0.0010521500000000, 0.0052980000000000 ] - [ 0.0022535900000000, 0.0010258800000000, 0.0053929000000000 ] - [ 0.0019963800000000, 0.0008393100000000, 0.0051903900000000 ] - [ 0.0012132500000000, -0.0001020400000000, -0.0022064300000000 ] - [ 0.0012993000000000, -0.0000173300000000, -0.0021272800000000 ] - [ 0.0013286900000000, -0.0000385500000000, -0.0021447600000000 ] - [ 0.0012653000000000, -0.0001734200000000, -0.0022485600000000 ] - [ 0.0010700600000000, 0.0002978100000000, -0.0019409300000000 ] - [ 0.0018452600000000, 0.0001541800000000, -0.0018564700000000 ] - [ 0.0012917800000000, 0.0000281300000000, -0.0021595300000000 ] - [ 0.0013087500000000, 0.0000250400000000, -0.0021745200000000 ] - [ 0.0021602200000000, -0.0008799200000000, 0.0053865300000000 ] - [ 0.0021596600000000, -0.0008966600000000, 0.0053624000000000 ] - [ 0.0021205300000000, -0.0015653900000000, 0.0052959300000000 ] - [ 0.0020830400000000, -0.0009754700000000, 0.0053936600000000 ] - [ -0.0021829500000000, 0.0005482200000000, -0.0052032900000000 ] - [ -0.0021414200000000, 0.0007657500000000, -0.0053402100000000 ] - [ -0.0021628800000000, 0.0008628400000000, -0.0054333100000000 ] - [ -0.0021605700000000, 0.0008606000000000, -0.0054304100000000 ] - [ -0.0021158900000000, -0.0006010900000000, -0.0055693600000000 ] - [ -0.0021974800000000, -0.0008370100000000, -0.0055054100000000 ] - [ -0.0023067400000000, -0.0008475700000000, -0.0053367900000000 ] - [ -0.0017113400000000, -0.0010095100000000, -0.0048809500000000 ] - [ -0.0013041200000000, -0.0000214800000000, 0.0021105700000000 ] - [ -0.0012955900000000, -0.0000145500000000, 0.0020893700000000 ] - [ -0.0010893700000000, -0.0003924700000000, 0.0024902400000000 ] - [ -0.0014315800000000, -0.0000424600000000, 0.0023019300000000 ] - [ -0.0012610300000000, -0.0001735500000000, 0.0019000700000000 ] - [ -0.0014785700000000, -0.0001506800000000, 0.0018769100000000 ] - [ -0.0013090200000000, -0.0000755800000000, 0.0021910500000000 ] - [ -0.0012740300000000, 0.0000451800000000, 0.0021099900000000 ] - [ -0.0092023300000000, 0.0014319800000000, -0.0029434500000000 ] - [ -0.0092461700000000, 0.0015606000000000, -0.0030292100000000 ] - [ -0.0091749800000000, 0.0016896700000000, -0.0030043800000000 ] - [ -0.0091644300000000, 0.0016796200000000, -0.0030103200000000 ] - [ -0.0256901000000000, -0.0011828400000000, 0.0005610000000000 ] - [ -0.0228312100000000, -0.0022696700000000, -0.0003696800000000 ] - [ -0.0236612300000000, -0.0020138300000000, -0.0004913900000000 ] - [ -0.0236072100000000, -0.0019445000000000, -0.0004668600000000 ] - [ 0.0092716100000000, -0.0018591000000000, 0.0030326600000000 ] - [ 0.0091790200000000, -0.0018465100000000, 0.0030068700000000 ] - [ 0.0091842700000000, -0.0018067900000000, 0.0030276300000000 ] - [ 0.0091149500000000, -0.0018480000000000, 0.0028756100000000 ] - [ 0.0235878600000000, 0.0020549800000000, 0.0003956500000000 ] - [ 0.0236341900000000, 0.0020708400000000, 0.0004044100000000 ] - [ 0.0309459700000000, 0.0297532100000000, -0.0303436400000000 ] - [ 0.0233666400000000, 0.0019925100000000, 0.0005817300000000 ] - [ 0.0348686900000000, 0.0403895800000000, 0.0111999200000000 ] - [ 0.0090660200000000, 0.0025386800000000, 0.0030489500000000 ] - [ 0.0091650500000000, 0.0017708100000000, 0.0029517400000000 ] - [ 0.0091210800000000, 0.0018201000000000, 0.0029889300000000 ] - [ -0.0092234300000000, -0.0016704500000000, -0.0030247500000000 ] - [ -0.0091985000000000, -0.0016425800000000, -0.0030509600000000 ] - [ -0.0097395300000000, -0.0005276900000000, -0.0028873200000000 ] - [ -0.0096100500000000, -0.0006494400000000, -0.0024474500000000 ] - [ -0.0236584000000000, 0.0020783900000000, -0.0005342300000000 ] - [ -0.0236486200000000, 0.0020093800000000, -0.0003831800000000 ] - [ -0.0236880500000000, 0.0020038000000000, -0.0004257000000000 ] - [ -0.0236717600000000, 0.0019509000000000, -0.0004484500000000 ] - [ 0.0242764700000000, -0.0012028200000000, -0.0004968900000000 ] - [ 0.0236028100000000, -0.0020396000000000, 0.0004838300000000 ] - [ 0.0236660700000000, -0.0020788700000000, 0.0003556900000000 ] - [ 0.0236156600000000, -0.0020261000000000, 0.0004021200000000 ] - [ 0.0014385100000000, 0.0031171200000000, -0.0001796000000000 ] - [ 0.0014168900000000, 0.0031258500000000, -0.0001529200000000 ] - [ 0.0022518300000000, 0.0033426900000000, -0.0007633800000000 ] - [ 0.0016536600000000, 0.0027849000000000, -0.0001888800000000 ] - [ 0.0014192300000000, -0.0029608600000000, -0.0002471100000000 ] - [ 0.0014966300000000, -0.0031033700000000, -0.0001976900000000 ] - [ 0.0014170400000000, -0.0032176200000000, -0.0002262800000000 ] - [ 0.0014044800000000, -0.0032190400000000, -0.0002110500000000 ] - [ 0.0215681700000000, 0.0117766800000000, -0.0050159200000000 ] - [ 0.0220265000000000, 0.0069319500000000, -0.0078146500000000 ] - [ 0.0217898200000000, 0.0069035600000000, -0.0077543700000000 ] - [ 0.0218180600000000, 0.0069366300000000, -0.0077415500000000 ] - [ -0.0048647500000000, -0.0073246900000000, 0.0019182100000000 ] - [ -0.0077917800000000, -0.0092397200000000, 0.0010217800000000 ] - [ -0.0077488800000000, -0.0096754200000000, 0.0006551900000000 ] - [ -0.0077824100000000, -0.0097105300000000, 0.0006065800000000 ] - [ 0.0078343900000000, 0.0096592700000000, -0.0006956800000000 ] - [ 0.0077459100000000, 0.0096775900000000, -0.0007025000000000 ] - [ 0.0063469300000000, 0.0054804700000000, 0.0049368600000000 ] - [ 0.0080610700000000, 0.0095403600000000, -0.0006752400000000 ] - [ -0.0078000700000000, 0.0096541700000000, 0.0006998800000000 ] - [ -0.0077409200000000, 0.0097084100000000, 0.0006851600000000 ] - [ -0.0077458700000000, 0.0098007300000000, 0.0005659700000000 ] - [ -0.0078116900000000, 0.0098026700000000, 0.0005848000000000 ] - [ -0.0014649700000000, 0.0032663300000000, 0.0002624600000000 ] - [ -0.0014176500000000, 0.0032905000000000, 0.0002812800000000 ] - [ -0.0013841600000000, 0.0033347300000000, 0.0003821600000000 ] - [ -0.0013260800000000, 0.0033986700000000, 0.0004522400000000 ] - [ -0.0291673500000000, -0.0598044100000000, 0.0079670100000000 ] - [ 0.0012671700000000, 0.0035865900000000, -0.0002844500000000 ] - [ 0.0012500000000000, 0.0040066600000000, -0.0000235400000000 ] - [ 0.0012386800000000, 0.0039894900000000, 0.0000001000000000 ] - [ 0.0073135800000000, -0.0098510200000000, -0.0000361800000000 ] - [ 0.0077245000000000, -0.0094827200000000, -0.0007937000000000 ] - [ 0.0077660100000000, -0.0096368400000000, -0.0006100400000000 ] - [ 0.0077847400000000, -0.0096411800000000, -0.0006089800000000 ] - [ 0.0011738700000000, -0.0038844000000000, -0.0000439600000000 ] - [ 0.0012399400000000, -0.0039877400000000, -0.0000965700000000 ] - [ 0.0011282600000000, -0.0038818300000000, -0.0001236700000000 ] - [ 0.0012631400000000, -0.0039881500000000, -0.0000182800000000 ] - [ -0.0012431300000000, -0.0040439100000000, 0.0000876000000000 ] - [ -0.0012511400000000, -0.0040679900000000, 0.0000757800000000 ] - [ -0.0013941000000000, -0.0044023400000000, -0.0003771400000000 ] - [ -0.0013991400000000, -0.0042564800000000, -0.0002242500000000 ] - [ -0.0012630200000000, 0.0041512800000000, 0.0000022000000000 ] - [ -0.0012017000000000, 0.0041300200000000, -0.0000261400000000 ] - [ -0.0012392700000000, 0.0040488700000000, 0.0000356400000000 ] - [ -0.0012652100000000, 0.0040655900000000, 0.0000387400000000 ] - [ -0.0217522100000000, -0.0069906300000000, 0.0077415500000000 ] - [ -0.0217485200000000, -0.0069826600000000, 0.0077848600000000 ] - [ -0.0214839100000000, -0.0072433000000000, 0.0076850300000000 ] - [ -0.0217039000000000, -0.0097466800000000, 0.0114684700000000 ] - [ -0.0217625000000000, 0.0070724000000000, 0.0076866300000000 ] - [ -0.0218154100000000, 0.0070689200000000, 0.0076399900000000 ] - [ -0.0217616400000000, 0.0069731100000000, 0.0077798400000000 ] - [ -0.0217827500000000, 0.0069926000000000, 0.0077997100000000 ] - [ -0.0046274900000000, -0.0081927800000000, -0.0002095200000000 ] - [ -0.0011963100000000, -0.0036146700000000, 0.0004127400000000 ] - [ -0.0014006500000000, -0.0032985800000000, 0.0003036000000000 ] - [ -0.0014191100000000, -0.0033748700000000, 0.0003595700000000 ] - [ 0.0217805500000000, -0.0069052400000000, -0.0077367100000000 ] - [ 0.0218319500000000, -0.0069376800000000, -0.0077286400000000 ] - [ 0.0217906500000000, -0.0068210400000000, -0.0077528000000000 ] - [ 0.0218433500000000, -0.0069138900000000, -0.0077719000000000 ]- atom: 93 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0025623200000000, 0.0008232000000000, 0.0044713700000000 ] - [ 0.0020440900000000, 0.0006862500000000, 0.0055036900000000 ] - [ 0.0020708900000000, 0.0007126900000000, 0.0054101600000000 ] - [ 0.0023260800000000, 0.0008991500000000, 0.0056094100000000 ] - [ 0.0013864000000000, 0.0000422900000000, -0.0020631200000000 ] - [ 0.0012985500000000, -0.0000405200000000, -0.0021451200000000 ] - [ 0.0012686200000000, -0.0000196600000000, -0.0021266400000000 ] - [ 0.0013342800000000, 0.0001132500000000, -0.0020228500000000 ] - [ 0.0015324000000000, -0.0002411400000000, -0.0023324600000000 ] - [ 0.0007562700000000, -0.0001006000000000, -0.0024146400000000 ] - [ 0.0013065800000000, 0.0000284900000000, -0.0021119900000000 ] - [ 0.0012896100000000, 0.0000318000000000, -0.0020971800000000 ] - [ 0.0021647200000000, -0.0008600000000000, 0.0054165700000000 ] - [ 0.0021656000000000, -0.0008435600000000, 0.0054401000000000 ] - [ 0.0022059100000000, -0.0001732600000000, 0.0055042400000000 ] - [ 0.0022422500000000, -0.0007633700000000, 0.0054098800000000 ] - [ -0.0021421700000000, 0.0011908800000000, -0.0055996600000000 ] - [ -0.0021834600000000, 0.0009740000000000, -0.0054632500000000 ] - [ -0.0021621100000000, 0.0008758700000000, -0.0053690100000000 ] - [ -0.0021648400000000, 0.0008783200000000, -0.0053720800000000 ] - [ -0.0022094400000000, -0.0011375600000000, -0.0052335000000000 ] - [ -0.0021279900000000, -0.0009026000000000, -0.0052968400000000 ] - [ -0.0020182600000000, -0.0008909100000000, -0.0054662400000000 ] - [ -0.0026111200000000, -0.0007283200000000, -0.0059220200000000 ] - [ -0.0012942200000000, -0.0000358900000000, 0.0021613200000000 ] - [ -0.0013029000000000, -0.0000430900000000, 0.0021822200000000 ] - [ -0.0015087600000000, 0.0003351400000000, 0.0017802000000000 ] - [ -0.0011690600000000, -0.0000134000000000, 0.0019695800000000 ] - [ -0.0013372700000000, 0.0002313900000000, 0.0023726900000000 ] - [ -0.0011195600000000, 0.0002078000000000, 0.0023942500000000 ] - [ -0.0012892600000000, 0.0001325200000000, 0.0020805100000000 ] - [ -0.0013241500000000, 0.0000123200000000, 0.0021614200000000 ] - [ -0.0091485600000000, 0.0020243500000000, -0.0030693700000000 ] - [ -0.0091011500000000, 0.0018984600000000, -0.0029779400000000 ] - [ -0.0091787900000000, 0.0017767700000000, -0.0029901300000000 ] - [ -0.0091832600000000, 0.0017736600000000, -0.0029977200000000 ] - [ -0.0215731000000000, -0.0028390500000000, -0.0014200600000000 ] - [ -0.0244516900000000, -0.0017239200000000, -0.0004964400000000 ] - [ -0.0235990400000000, -0.0020069100000000, -0.0003679700000000 ] - [ -0.0236521800000000, -0.0020766400000000, -0.0003916200000000 ] - [ 0.0090794500000000, -0.0015954800000000, 0.0029744600000000 ] - [ 0.0091752700000000, -0.0016144600000000, 0.0029905600000000 ] - [ 0.0091599500000000, -0.0016411600000000, 0.0029861900000000 ] - [ 0.0092346800000000, -0.0016131700000000, 0.0031301500000000 ] - [ 0.0236741500000000, 0.0019684800000000, 0.0004595800000000 ] - [ 0.0236261500000000, 0.0019625200000000, 0.0004549300000000 ] - [ 0.0164410600000000, -0.0257714400000000, 0.0307770400000000 ] - [ 0.0238915900000000, 0.0020225200000000, 0.0002794100000000 ] - [ -0.0156252000000000, -0.0361643400000000, -0.0045747200000000 ] - [ 0.0092723100000000, 0.0008988400000000, 0.0029811200000000 ] - [ 0.0091864700000000, 0.0016837400000000, 0.0030576700000000 ] - [ 0.0092249500000000, 0.0016316400000000, 0.0030294800000000 ] - [ -0.0091272500000000, -0.0017861800000000, -0.0029856900000000 ] - [ -0.0091495900000000, -0.0018077200000000, -0.0029633600000000 ] - [ -0.0086114400000000, -0.0029177300000000, -0.0031438400000000 ] - [ -0.0087370700000000, -0.0027901700000000, -0.0035876200000000 ] - [ -0.0236010600000000, 0.0019313500000000, -0.0003253500000000 ] - [ -0.0236116000000000, 0.0019982600000000, -0.0004761400000000 ] - [ -0.0235751200000000, 0.0020230100000000, -0.0004373500000000 ] - [ -0.0235885600000000, 0.0020652500000000, -0.0004129600000000 ] - [ 0.0229671700000000, -0.0028241100000000, 0.0013754700000000 ] - [ 0.0236575400000000, -0.0019817300000000, 0.0003767000000000 ] - [ 0.0235947300000000, -0.0019375200000000, 0.0005090100000000 ] - [ 0.0236471700000000, -0.0019921100000000, 0.0004581300000000 ] - [ 0.0013810800000000, 0.0033746800000000, -0.0003215500000000 ] - [ 0.0014034500000000, 0.0033632100000000, -0.0003453500000000 ] - [ 0.0005676400000000, 0.0031516200000000, 0.0002609200000000 ] - [ 0.0011673400000000, 0.0037049900000000, -0.0003114400000000 ] - [ 0.0013996200000000, -0.0035328600000000, -0.0002517700000000 ] - [ 0.0013222400000000, -0.0033897400000000, -0.0003034100000000 ] - [ 0.0014018500000000, -0.0032756200000000, -0.0002760100000000 ] - [ 0.0014150300000000, -0.0032708700000000, -0.0002874200000000 ] - [ 0.0220298900000000, 0.0022086600000000, -0.0104471000000000 ] - [ 0.0215414100000000, 0.0070031200000000, -0.0077088900000000 ] - [ 0.0217762900000000, 0.0070240200000000, -0.0077728700000000 ] - [ 0.0217488300000000, 0.0069914200000000, -0.0077848500000000 ] - [ -0.0106765700000000, -0.0120079200000000, -0.0006289100000000 ] - [ -0.0077502500000000, -0.0101112200000000, 0.0002647900000000 ] - [ -0.0078038800000000, -0.0096719000000000, 0.0006316500000000 ] - [ -0.0077701500000000, -0.0096379100000000, 0.0006793000000000 ] - [ 0.0077168400000000, 0.0096899200000000, -0.0005889200000000 ] - [ 0.0078074500000000, 0.0096690500000000, -0.0005849200000000 ] - [ 0.0092296900000000, 0.0138563000000000, -0.0062383700000000 ] - [ 0.0074916400000000, 0.0098080900000000, -0.0006134900000000 ] - [ -0.0077528700000000, 0.0096935000000000, 0.0005863400000000 ] - [ -0.0078115800000000, 0.0096399400000000, 0.0006003800000000 ] - [ -0.0078077700000000, 0.0095438300000000, 0.0007213200000000 ] - [ -0.0077408800000000, 0.0095441900000000, 0.0007013600000000 ] - [ -0.0013539900000000, 0.0032233900000000, 0.0002377700000000 ] - [ -0.0014013300000000, 0.0031997500000000, 0.0002198000000000 ] - [ -0.0014338300000000, 0.0031528900000000, 0.0001158900000000 ] - [ -0.0014933700000000, 0.0030917300000000, 0.0000472300000000 ] - [ 0.0305574900000000, 0.0670368900000000, -0.0083238400000000 ] - [ 0.0012208200000000, 0.0044747100000000, 0.0001951900000000 ] - [ 0.0012392400000000, 0.0040529200000000, -0.0000675500000000 ] - [ 0.0012500900000000, 0.0040682100000000, -0.0000889900000000 ] - [ 0.0082573800000000, -0.0094914900000000, -0.0012591600000000 ] - [ 0.0078298400000000, -0.0098636700000000, -0.0004939800000000 ] - [ 0.0077858700000000, -0.0097122900000000, -0.0006754900000000 ] - [ 0.0077683200000000, -0.0097060600000000, -0.0006775300000000 ] - [ 0.0013153800000000, -0.0041779200000000, -0.0000478000000000 ] - [ 0.0012488900000000, -0.0040713500000000, 0.0000089600000000 ] - [ 0.0013609800000000, -0.0041775800000000, 0.0000325800000000 ] - [ 0.0012250600000000, -0.0040700900000000, -0.0000718800000000 ] - [ -0.0012452200000000, -0.0040141900000000, 0.0000016700000000 ] - [ -0.0012388900000000, -0.0039926000000000, 0.0000132500000000 ] - [ -0.0010945000000000, -0.0036544000000000, 0.0004670100000000 ] - [ -0.0010939600000000, -0.0037939100000000, 0.0003114200000000 ] - [ -0.0012247200000000, 0.0039047600000000, 0.0000875000000000 ] - [ -0.0012866300000000, 0.0039285800000000, 0.0001158300000000 ] - [ -0.0012483700000000, 0.0040075400000000, 0.0000528400000000 ] - [ -0.0012253100000000, 0.0039944900000000, 0.0000506900000000 ] - [ -0.0218144400000000, -0.0069377200000000, 0.0077844900000000 ] - [ -0.0218181400000000, -0.0069433100000000, 0.0077433500000000 ] - [ -0.0220848900000000, -0.0066860500000000, 0.0078418500000000 ] - [ -0.0218429200000000, -0.0041652100000000, 0.0041159400000000 ] - [ -0.0218056500000000, 0.0068536800000000, 0.0078395900000000 ] - [ -0.0217504800000000, 0.0068573300000000, 0.0078883800000000 ] - [ -0.0218039400000000, 0.0069547800000000, 0.0077462500000000 ] - [ -0.0217830900000000, 0.0069329800000000, 0.0077286400000000 ] - [ 0.0018136800000000, 0.0017206200000000, 0.0007184700000000 ] - [ -0.0016228800000000, -0.0028756300000000, 0.0000883700000000 ] - [ -0.0014184200000000, -0.0031927900000000, 0.0001968500000000 ] - [ -0.0014002600000000, -0.0031180900000000, 0.0001434000000000 ] - [ 0.0217851400000000, -0.0070219200000000, -0.0077914500000000 ] - [ 0.0217339500000000, -0.0069899600000000, -0.0077983500000000 ] - [ 0.0217755100000000, -0.0071076200000000, -0.0077760500000000 ] - [ 0.0217233100000000, -0.0070163900000000, -0.0077545500000000 ]- atom: 93 displacement: [ -0.0039971245787133, 0.0000000000000000, 0.0091664057897437 ] forces: - [ 0.0022733500000000, 0.0010020400000000, 0.0054326600000000 ] - [ 0.0017592400000000, 0.0008677900000000, 0.0055268900000000 ] - [ 0.0023965200000000, 0.0009541800000000, 0.0050170400000000 ] - [ 0.0020369700000000, 0.0008551500000000, 0.0051802800000000 ] - [ 0.0013139800000000, 0.0003505300000000, -0.0024175600000000 ] - [ 0.0013082800000000, -0.0000010700000000, -0.0021850200000000 ] - [ 0.0014370300000000, -0.0001040900000000, -0.0022118200000000 ] - [ 0.0009876600000000, -0.0003783900000000, -0.0024744300000000 ] - [ -0.0004946400000000, 0.0005515200000000, -0.0010456700000000 ] - [ 0.0005005300000000, -0.0000043800000000, -0.0021000700000000 ] - [ 0.0013030900000000, 0.0000352300000000, -0.0022774800000000 ] - [ 0.0012740400000000, 0.0000322100000000, -0.0023099500000000 ] - [ 0.0021856500000000, -0.0008756100000000, 0.0052475500000000 ] - [ 0.0021489900000000, -0.0008518400000000, 0.0052651800000000 ] - [ 0.0020227400000000, -0.0006518600000000, 0.0058689900000000 ] - [ 0.0022082700000000, -0.0008763600000000, 0.0055682600000000 ] - [ -0.0021717000000000, 0.0008666300000000, -0.0052223000000000 ] - [ -0.0021677200000000, 0.0007677100000000, -0.0051375900000000 ] - [ -0.0021563400000000, 0.0008691800000000, -0.0055312100000000 ] - [ -0.0021605900000000, 0.0008524600000000, -0.0055407700000000 ] - [ -0.0021618300000000, -0.0012475500000000, -0.0058109300000000 ] - [ -0.0020906200000000, -0.0008500500000000, -0.0055255800000000 ] - [ -0.0020677000000000, -0.0008615500000000, -0.0054594800000000 ] - [ -0.0025691200000000, -0.0002645200000000, -0.0061052100000000 ] - [ -0.0012823500000000, -0.0000303200000000, 0.0019997300000000 ] - [ -0.0013160300000000, -0.0000279900000000, 0.0019947700000000 ] - [ -0.0013973900000000, 0.0001181800000000, 0.0027747000000000 ] - [ -0.0012460200000000, 0.0000362400000000, 0.0024038700000000 ] - [ -0.0013220900000000, -0.0000886600000000, 0.0018379300000000 ] - [ -0.0013115200000000, 0.0000144500000000, 0.0021136000000000 ] - [ -0.0012827600000000, 0.0001331100000000, 0.0019906300000000 ] - [ -0.0012985500000000, 0.0000612900000000, 0.0020724900000000 ] - [ -0.0091754600000000, 0.0017524600000000, -0.0030167200000000 ] - [ -0.0090023900000000, 0.0016596400000000, -0.0027985200000000 ] - [ -0.0091565000000000, 0.0016783800000000, -0.0030646500000000 ] - [ -0.0092662100000000, 0.0016627000000000, -0.0030695000000000 ] - [ -0.0237705600000000, -0.0018879900000000, 0.0006648900000000 ] - [ -0.0225305300000000, -0.0037409500000000, 0.0003551500000000 ] - [ -0.0236419400000000, -0.0020339900000000, -0.0006941700000000 ] - [ -0.0236218000000000, -0.0020073000000000, -0.0006922200000000 ] - [ 0.0090709000000000, -0.0016894800000000, 0.0028606900000000 ] - [ 0.0091581800000000, -0.0017614400000000, 0.0029320900000000 ] - [ 0.0092925700000000, -0.0017786600000000, 0.0031086000000000 ] - [ 0.0091827600000000, -0.0017517900000000, 0.0029455500000000 ] - [ 0.0236912600000000, 0.0019509400000000, 0.0001654300000000 ] - [ 0.0236205500000000, 0.0019086800000000, 0.0000446300000000 ] - [ 0.0126364900000000, -0.0265543400000000, 0.0431420800000000 ] - [ 0.0237353500000000, 0.0018737800000000, 0.0008763800000000 ] - [ 0.0021128900000000, -0.0030767200000000, 0.0049893300000000 ] - [ 0.0097683700000000, 0.0021716600000000, 0.0034238100000000 ] - [ 0.0090842600000000, 0.0016748700000000, 0.0028339500000000 ] - [ 0.0089544800000000, 0.0017677500000000, 0.0027552600000000 ] - [ -0.0093014100000000, -0.0017819700000000, -0.0032210200000000 ] - [ -0.0093274000000000, -0.0017783200000000, -0.0032527800000000 ] - [ -0.0074950000000000, -0.0010272900000000, -0.0022199700000000 ] - [ -0.0093371500000000, -0.0003692800000000, -0.0022321600000000 ] - [ -0.0237147100000000, 0.0020269100000000, -0.0004174800000000 ] - [ -0.0235813100000000, 0.0021494800000000, -0.0005694100000000 ] - [ -0.0235291900000000, 0.0020131600000000, -0.0005168500000000 ] - [ -0.0237194100000000, 0.0019677300000000, -0.0004788300000000 ] - [ 0.0232091200000000, -0.0031284400000000, 0.0007688000000000 ] - [ 0.0236026000000000, -0.0020991400000000, 0.0004008300000000 ] - [ 0.0236099700000000, -0.0019090300000000, 0.0002219000000000 ] - [ 0.0236168100000000, -0.0020075000000000, 0.0003735300000000 ] - [ 0.0013954900000000, 0.0032109300000000, 0.0000998000000000 ] - [ 0.0015295800000000, 0.0032113600000000, 0.0000302500000000 ] - [ 0.0000949300000000, 0.0028825900000000, -0.0000909100000000 ] - [ 0.0015915500000000, 0.0028381900000000, -0.0002924200000000 ] - [ 0.0014657000000000, -0.0031709400000000, -0.0004528800000000 ] - [ 0.0013359900000000, -0.0032947400000000, -0.0004376200000000 ] - [ 0.0013830800000000, -0.0031838800000000, -0.0001058200000000 ] - [ 0.0014341300000000, -0.0031802200000000, -0.0001111100000000 ] - [ 0.0227975300000000, 0.0110057700000000, -0.0066360900000000 ] - [ 0.0215771000000000, 0.0069005100000000, -0.0080151800000000 ] - [ 0.0218116900000000, 0.0069782500000000, -0.0075915700000000 ] - [ 0.0219024900000000, 0.0069683100000000, -0.0076428300000000 ] - [ -0.0074648100000000, -0.0098163400000000, 0.0001265100000000 ] - [ -0.0082780700000000, -0.0086518800000000, 0.0009501700000000 ] - [ -0.0077883500000000, -0.0096227900000000, 0.0007831000000000 ] - [ -0.0077982300000000, -0.0096227800000000, 0.0008202000000000 ] - [ 0.0076587900000000, 0.0097331500000000, -0.0004087200000000 ] - [ 0.0078298900000000, 0.0097367400000000, -0.0002988900000000 ] - [ 0.0035827200000000, 0.0154877600000000, 0.0068345000000000 ] - [ 0.0077655300000000, 0.0096158800000000, -0.0008436000000000 ] - [ -0.0077297100000000, 0.0097316600000000, 0.0007378100000000 ] - [ -0.0078185600000000, 0.0095986500000000, 0.0007319900000000 ] - [ -0.0078609600000000, 0.0096798900000000, 0.0005890900000000 ] - [ -0.0076958600000000, 0.0096788700000000, 0.0005595900000000 ] - [ -0.0013921400000000, 0.0032985400000000, 0.0004098400000000 ] - [ -0.0014157600000000, 0.0032987000000000, 0.0003769400000000 ] - [ -0.0014577300000000, 0.0033239500000000, 0.0002337400000000 ] - [ -0.0013306100000000, 0.0033386000000000, 0.0002001500000000 ] - [ 0.0144753500000000, 0.0229695400000000, -0.0623781000000000 ] - [ 0.0010290700000000, 0.0037976800000000, -0.0004799100000000 ] - [ 0.0012820500000000, 0.0040467400000000, 0.0001948300000000 ] - [ 0.0012989800000000, 0.0040713600000000, 0.0002662600000000 ] - [ 0.0078407800000000, -0.0091458000000000, -0.0008700600000000 ] - [ 0.0077285500000000, -0.0096240300000000, -0.0008026200000000 ] - [ 0.0077277900000000, -0.0096471900000000, -0.0004998900000000 ] - [ 0.0078058300000000, -0.0096714900000000, -0.0005307200000000 ] - [ 0.0013316300000000, -0.0040028500000000, -0.0000089600000000 ] - [ 0.0012691200000000, -0.0040457200000000, -0.0000091900000000 ] - [ 0.0011424000000000, -0.0040589000000000, -0.0000911500000000 ] - [ 0.0012708000000000, -0.0039834800000000, -0.0000081700000000 ] - [ -0.0011986200000000, -0.0039898500000000, 0.0002930300000000 ] - [ -0.0011965100000000, -0.0039976700000000, 0.0003028500000000 ] - [ -0.0016787900000000, -0.0043574300000000, -0.0006490600000000 ] - [ -0.0010855800000000, -0.0042126300000000, -0.0012704700000000 ] - [ -0.0012203400000000, 0.0040627700000000, 0.0000862200000000 ] - [ -0.0015498000000000, 0.0041116900000000, 0.0001785200000000 ] - [ -0.0012606800000000, 0.0040384500000000, 0.0001100900000000 ] - [ -0.0012124800000000, 0.0040249700000000, 0.0000840900000000 ] - [ -0.0217062100000000, -0.0068863400000000, 0.0079974200000000 ] - [ -0.0217343700000000, -0.0069403200000000, 0.0078640600000000 ] - [ -0.0218040900000000, -0.0069493500000000, 0.0075992000000000 ] - [ -0.0168533100000000, -0.0050486600000000, 0.0082556900000000 ] - [ -0.0217330300000000, 0.0069925600000000, 0.0077622800000000 ] - [ -0.0216740200000000, 0.0068981100000000, 0.0077901000000000 ] - [ -0.0217746000000000, 0.0069582400000000, 0.0078227800000000 ] - [ -0.0217203000000000, 0.0069923600000000, 0.0078423400000000 ] - [ 0.0045107800000000, -0.0017298800000000, 0.0069130000000000 ] - [ -0.0016080400000000, -0.0031765200000000, -0.0000563000000000 ] - [ -0.0014718400000000, -0.0033302200000000, 0.0005076600000000 ] - [ -0.0013148800000000, -0.0034688700000000, 0.0006417400000000 ] - [ 0.0217740500000000, -0.0069813400000000, -0.0077076200000000 ] - [ 0.0218016600000000, -0.0069728500000000, -0.0077255200000000 ] - [ 0.0217649200000000, -0.0068938800000000, -0.0077604600000000 ] - [ 0.0217832900000000, -0.0069521000000000, -0.0077781400000000 ]- atom: 93 displacement: [ 0.0039971245787133, 0.0000000000000000, -0.0091664057897437 ] forces: - [ 0.0020319500000000, 0.0007362600000000, 0.0054081000000000 ] - [ 0.0025657100000000, 0.0008642600000000, 0.0052770700000000 ] - [ 0.0019273700000000, 0.0007785900000000, 0.0057808000000000 ] - [ 0.0022865800000000, 0.0008787300000000, 0.0056253000000000 ] - [ 0.0012856600000000, -0.0004039700000000, -0.0018523600000000 ] - [ 0.0012935200000000, -0.0000529700000000, -0.0020859000000000 ] - [ 0.0011646800000000, 0.0000501500000000, -0.0020591900000000 ] - [ 0.0016107800000000, 0.0003256800000000, -0.0017974600000000 ] - [ 0.0031201500000000, -0.0005041400000000, -0.0032208400000000 ] - [ 0.0021203600000000, 0.0000654400000000, -0.0021843900000000 ] - [ 0.0012983000000000, 0.0000187300000000, -0.0019937900000000 ] - [ 0.0013271400000000, 0.0000216900000000, -0.0019614100000000 ] - [ 0.0021363300000000, -0.0008584400000000, 0.0055539900000000 ] - [ 0.0021728300000000, -0.0008820400000000, 0.0055371000000000 ] - [ 0.0022932700000000, -0.0010862500000000, 0.0049373500000000 ] - [ 0.0021141900000000, -0.0008577700000000, 0.0052343100000000 ] - [ -0.0021497400000000, 0.0008686900000000, -0.0055810200000000 ] - [ -0.0021547900000000, 0.0009650700000000, -0.0056635200000000 ] - [ -0.0021654100000000, 0.0008649000000000, -0.0052713200000000 ] - [ -0.0021611100000000, 0.0008812900000000, -0.0052616200000000 ] - [ -0.0021626000000000, -0.0004876500000000, -0.0049921600000000 ] - [ -0.0022296000000000, -0.0008838100000000, -0.0052777600000000 ] - [ -0.0022525300000000, -0.0008725000000000, -0.0053432300000000 ] - [ -0.0017524800000000, -0.0014720600000000, -0.0046930000000000 ] - [ -0.0013188600000000, -0.0000237000000000, 0.0022707800000000 ] - [ -0.0012850700000000, -0.0000261200000000, 0.0022765200000000 ] - [ -0.0012073700000000, -0.0001709400000000, 0.0014936600000000 ] - [ -0.0013525900000000, -0.0000905400000000, 0.0018675600000000 ] - [ -0.0012801600000000, 0.0001431500000000, 0.0024305700000000 ] - [ -0.0012874100000000, 0.0000404000000000, 0.0021586500000000 ] - [ -0.0013186400000000, -0.0000786500000000, 0.0022800100000000 ] - [ -0.0013021300000000, -0.0000079500000000, 0.0021988600000000 ] - [ -0.0091761500000000, 0.0016903100000000, -0.0029946500000000 ] - [ -0.0093453400000000, 0.0017841200000000, -0.0032139500000000 ] - [ -0.0091888900000000, 0.0017688200000000, -0.0029567300000000 ] - [ -0.0090922200000000, 0.0017963000000000, -0.0029291300000000 ] - [ -0.0234795800000000, -0.0021337600000000, -0.0015273700000000 ] - [ -0.0247286000000000, -0.0002805500000000, -0.0012103500000000 ] - [ -0.0236176900000000, -0.0019796200000000, -0.0001614600000000 ] - [ -0.0236386900000000, -0.0020046200000000, -0.0001634600000000 ] - [ 0.0092857800000000, -0.0017573400000000, 0.0031399000000000 ] - [ 0.0091939000000000, -0.0016885000000000, 0.0030821200000000 ] - [ 0.0090507800000000, -0.0016703500000000, 0.0029145300000000 ] - [ 0.0091675500000000, -0.0016958700000000, 0.0030654300000000 ] - [ 0.0235694600000000, 0.0020651700000000, 0.0006899000000000 ] - [ 0.0236380200000000, 0.0021096500000000, 0.0008131100000000 ] - [ 0.0347037600000000, 0.0314889600000000, -0.0441830500000000 ] - [ 0.0235270500000000, 0.0021354100000000, -0.0000207700000000 ] - [ 0.0161204000000000, 0.0065069900000000, 0.0010742700000000 ] - [ 0.0085807000000000, 0.0012744600000000, 0.0026065700000000 ] - [ 0.0092572700000000, 0.0017692500000000, 0.0031941200000000 ] - [ 0.0093895500000000, 0.0016806200000000, 0.0032703000000000 ] - [ -0.0090442200000000, -0.0016629700000000, -0.0028046800000000 ] - [ -0.0090148700000000, -0.0016675500000000, -0.0027746800000000 ] - [ -0.0108399700000000, -0.0024115700000000, -0.0038111000000000 ] - [ -0.0089883900000000, -0.0030857000000000, -0.0038069200000000 ] - [ -0.0235459700000000, 0.0019911100000000, -0.0004411900000000 ] - [ -0.0236781000000000, 0.0018648400000000, -0.0002898400000000 ] - [ -0.0237303000000000, 0.0020012500000000, -0.0003412400000000 ] - [ -0.0235389200000000, 0.0020462900000000, -0.0003822200000000 ] - [ 0.0240393700000000, -0.0008964000000000, 0.0000946000000000 ] - [ 0.0236585100000000, -0.0019227200000000, 0.0004618200000000 ] - [ 0.0236489900000000, -0.0020998900000000, 0.0006340800000000 ] - [ 0.0236436800000000, -0.0020070300000000, 0.0004851900000000 ] - [ 0.0014236500000000, 0.0032846700000000, -0.0006024100000000 ] - [ 0.0012881100000000, 0.0032841700000000, -0.0005352800000000 ] - [ 0.0027269400000000, 0.0036122400000000, -0.0004124000000000 ] - [ 0.0012239700000000, 0.0036607400000000, -0.0002126600000000 ] - [ 0.0013546200000000, -0.0033204800000000, -0.0000496700000000 ] - [ 0.0014815200000000, -0.0031983600000000, -0.0000658700000000 ] - [ 0.0014344900000000, -0.0033104200000000, -0.0003975600000000 ] - [ 0.0013835700000000, -0.0033155200000000, -0.0003944000000000 ] - [ 0.0207882900000000, 0.0029579300000000, -0.0088850400000000 ] - [ 0.0219891800000000, 0.0070290800000000, -0.0075119000000000 ] - [ 0.0217560200000000, 0.0069509900000000, -0.0079349500000000 ] - [ 0.0216655900000000, 0.0069609400000000, -0.0078846500000000 ] - [ -0.0080987900000000, -0.0095409900000000, 0.0011530200000000 ] - [ -0.0072841200000000, -0.0106817700000000, 0.0003425700000000 ] - [ -0.0077640600000000, -0.0097253900000000, 0.0005039700000000 ] - [ -0.0077533500000000, -0.0097257200000000, 0.0004663000000000 ] - [ 0.0078920400000000, 0.0096149300000000, -0.0008763800000000 ] - [ 0.0077227700000000, 0.0096106200000000, -0.0009882300000000 ] - [ 0.0119909500000000, 0.0038436100000000, -0.0082317000000000 ] - [ 0.0077838100000000, 0.0097311900000000, -0.0004411900000000 ] - [ -0.0078223800000000, 0.0096166800000000, 0.0005484000000000 ] - [ -0.0077348900000000, 0.0097491800000000, 0.0005549600000000 ] - [ -0.0076921400000000, 0.0096676700000000, 0.0006988500000000 ] - [ -0.0078553400000000, 0.0096698100000000, 0.0007276200000000 ] - [ -0.0014253700000000, 0.0031963700000000, 0.0000943100000000 ] - [ -0.0014027800000000, 0.0031960100000000, 0.0001267200000000 ] - [ -0.0013615700000000, 0.0031741700000000, 0.0002723500000000 ] - [ -0.0014874300000000, 0.0031552200000000, 0.0003021100000000 ] - [ -0.0120052200000000, -0.0158528800000000, 0.0642864000000000 ] - [ 0.0014547900000000, 0.0042561600000000, 0.0003920600000000 ] - [ 0.0012054500000000, 0.0040107100000000, -0.0002818000000000 ] - [ 0.0011880300000000, 0.0039852500000000, -0.0003541700000000 ] - [ 0.0077175300000000, -0.0101959800000000, -0.0004150600000000 ] - [ 0.0078237900000000, -0.0097222900000000, -0.0004858000000000 ] - [ 0.0078242200000000, -0.0097017300000000, -0.0007859600000000 ] - [ 0.0077467100000000, -0.0096768500000000, -0.0007563900000000 ] - [ 0.0011571700000000, -0.0040538200000000, -0.0000793300000000 ] - [ 0.0012176100000000, -0.0040113300000000, -0.0000788500000000 ] - [ 0.0013473700000000, -0.0039991200000000, 0.0000047000000000 ] - [ 0.0012168500000000, -0.0040749200000000, -0.0000789400000000 ] - [ -0.0012886500000000, -0.0040678300000000, -0.0002053600000000 ] - [ -0.0012910700000000, -0.0040597600000000, -0.0002151200000000 ] - [ -0.0008111600000000, -0.0037032100000000, 0.0007371400000000 ] - [ -0.0014013100000000, -0.0038433500000000, 0.0013535200000000 ] - [ -0.0012686800000000, 0.0039971900000000, 0.0000003400000000 ] - [ -0.0009428700000000, 0.0039474900000000, -0.0000902300000000 ] - [ -0.0012269000000000, 0.0040189500000000, -0.0000219600000000 ] - [ -0.0012737600000000, 0.0040314700000000, 0.0000039900000000 ] - [ -0.0218616900000000, -0.0070429300000000, 0.0075291100000000 ] - [ -0.0218349100000000, -0.0069890800000000, 0.0076629300000000 ] - [ -0.0217651900000000, -0.0069796300000000, 0.0079271300000000 ] - [ -0.0267810500000000, -0.0088636700000000, 0.0072016600000000 ] - [ -0.0218362800000000, 0.0069367200000000, 0.0077636800000000 ] - [ -0.0218924000000000, 0.0070288200000000, 0.0077374700000000 ] - [ -0.0217935700000000, 0.0069705700000000, 0.0077045700000000 ] - [ -0.0218461800000000, 0.0069364900000000, 0.0076849700000000 ] - [ -0.0072823100000000, -0.0047549900000000, -0.0063941900000000 ] - [ -0.0012126800000000, -0.0033179700000000, 0.0005581900000000 ] - [ -0.0013478600000000, -0.0031650200000000, -0.0000034700000000 ] - [ -0.0015016400000000, -0.0030290400000000, -0.0001367000000000 ] - [ 0.0217933700000000, -0.0069473900000000, -0.0078191100000000 ] - [ 0.0217654000000000, -0.0069558000000000, -0.0078017800000000 ] - [ 0.0218036400000000, -0.0070348800000000, -0.0077664700000000 ] - [ 0.0217849300000000, -0.0069765600000000, -0.0077489000000000 ]