# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/977844ce-8f64-4665-a3e2-4129cd9f7634/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 TmHO2 / P2_1/c (14) / materials id 768422](https://mdr.nims.go.jp/datasets/397fb036-8aea-4bcc-85a2-d75ebaff7f93) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.809266330000000, 0.000000000000000, 0.015284200000000 ] # a - [ 0.000000000000000, 5.342811000000000, 0.000000000000000 ] # b - [ -1.830086590000000, 0.000000000000000, 5.508927240000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.763718840000000, 0.511552830000000, 0.751775790000000 ] mass: 168.934210 - symbol: Tm # 2 coordinates: [ 0.763718840000000, 0.988447170000000, 0.251775790000000 ] mass: 168.934210 - symbol: Tm # 3 coordinates: [ 0.236281160000000, 0.011552830000000, 0.748224210000000 ] mass: 168.934210 - symbol: Tm # 4 coordinates: [ 0.236281160000000, 0.488447170000000, 0.248224210000000 ] mass: 168.934210 - symbol: H # 5 coordinates: [ 0.724388850000000, 0.022283910000000, 0.763039300000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.275611150000000, 0.522283910000000, 0.736960700000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.724388850000000, 0.477716090000000, 0.263039300000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.275611150000000, 0.977716090000000, 0.236960700000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.865394780000000, 0.864597190000000, 0.627782150000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.865394780000000, 0.635402810000000, 0.127782150000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.633875750000000, 0.131161050000000, 0.856001790000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.366124250000000, 0.631161050000000, 0.643998210000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.633875750000000, 0.368838950000000, 0.356001790000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.366124250000000, 0.868838950000000, 0.143998210000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.134605220000000, 0.364597190000000, 0.872217850000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.134605220000000, 0.135402810000000, 0.372217850000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.171988453813842, 0.000000000000000, 0.057135218754413 ] # a* - [ 0.000000000000000, 0.187167391846726, 0.000000000000000 ] # b* - [ -0.000477172017574, 0.000000000000000, 0.181365026322169 ] # c*unit_cell: lattice: - [ 5.809266330000000, 0.000000000000000, 0.015284200000000 ] # a - [ 0.000000000000000, 5.342811000000000, 0.000000000000000 ] # b - [ -1.830086590000000, 0.000000000000000, 5.508927240000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.763718840000000, 0.511552830000000, 0.751775790000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.763718840000000, 0.988447170000000, 0.251775790000000 ] mass: 168.934210 reduced_to: 2 - symbol: Tm # 3 coordinates: [ 0.236281160000000, 0.011552830000000, 0.748224210000000 ] mass: 168.934210 reduced_to: 3 - symbol: Tm # 4 coordinates: [ 0.236281160000000, 0.488447170000000, 0.248224210000000 ] mass: 168.934210 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.724388850000000, 0.022283910000000, 0.763039300000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.275611150000000, 0.522283910000000, 0.736960700000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.724388850000000, 0.477716090000000, 0.263039300000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.275611150000000, 0.977716090000000, 0.236960700000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.865394780000000, 0.864597190000000, 0.627782150000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.865394780000000, 0.635402810000000, 0.127782150000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.633875750000000, 0.131161050000000, 0.856001790000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.366124250000000, 0.631161050000000, 0.643998210000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.633875750000000, 0.368838950000000, 0.356001790000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.366124250000000, 0.868838950000000, 0.143998210000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.134605220000000, 0.364597190000000, 0.872217850000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.134605220000000, 0.135402810000000, 0.372217850000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 11.618532660000000, 0.000000000000000, 0.030568400000000 ] # a - [ 0.000000000000000, 10.685622000000000, 0.000000000000000 ] # b - [ -3.660173180000000, 0.000000000000000, 11.017854480000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.381859420000000, 0.255776415000000, 0.375887895000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.881859420000000, 0.255776415000000, 0.375887895000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 3 coordinates: [ 0.381859420000000, 0.755776415000000, 0.375887895000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 4 coordinates: [ 0.881859420000000, 0.755776415000000, 0.375887895000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 5 coordinates: [ 0.381859420000000, 0.255776415000000, 0.875887895000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 6 coordinates: [ 0.881859420000000, 0.255776415000000, 0.875887895000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 7 coordinates: [ 0.381859420000000, 0.755776415000000, 0.875887895000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 8 coordinates: [ 0.881859420000000, 0.755776415000000, 0.875887895000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 9 coordinates: [ 0.381859420000000, 0.494223585000000, 0.125887895000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.881859420000000, 0.494223585000000, 0.125887895000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 11 coordinates: [ 0.381859420000000, 0.994223585000000, 0.125887895000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 12 coordinates: [ 0.881859420000000, 0.994223585000000, 0.125887895000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 13 coordinates: [ 0.381859420000000, 0.494223585000000, 0.625887895000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 14 coordinates: [ 0.881859420000000, 0.494223585000000, 0.625887895000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 15 coordinates: [ 0.381859420000000, 0.994223585000000, 0.625887895000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 16 coordinates: [ 0.881859420000000, 0.994223585000000, 0.625887895000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 17 coordinates: [ 0.118140580000000, 0.005776415000000, 0.374112105000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 18 coordinates: [ 0.618140580000000, 0.005776415000000, 0.374112105000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 19 coordinates: [ 0.118140580000000, 0.505776415000000, 0.374112105000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 20 coordinates: [ 0.618140580000000, 0.505776415000000, 0.374112105000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 21 coordinates: [ 0.118140580000000, 0.005776415000000, 0.874112105000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 22 coordinates: [ 0.618140580000000, 0.005776415000000, 0.874112105000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 23 coordinates: [ 0.118140580000000, 0.505776415000000, 0.874112105000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 24 coordinates: [ 0.618140580000000, 0.505776415000000, 0.874112105000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 25 coordinates: [ 0.118140580000000, 0.244223585000000, 0.124112105000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 26 coordinates: [ 0.618140580000000, 0.244223585000000, 0.124112105000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 27 coordinates: [ 0.118140580000000, 0.744223585000000, 0.124112105000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 28 coordinates: [ 0.618140580000000, 0.744223585000000, 0.124112105000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 29 coordinates: [ 0.118140580000000, 0.244223585000000, 0.624112105000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 30 coordinates: [ 0.618140580000000, 0.244223585000000, 0.624112105000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 31 coordinates: [ 0.118140580000000, 0.744223585000000, 0.624112105000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 32 coordinates: [ 0.618140580000000, 0.744223585000000, 0.624112105000000 ] mass: 168.934210 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.362194425000000, 0.011141955000000, 0.381519650000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.862194425000000, 0.011141955000000, 0.381519650000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.362194425000000, 0.511141955000000, 0.381519650000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.862194425000000, 0.511141955000000, 0.381519650000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.362194425000000, 0.011141955000000, 0.881519650000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.862194425000000, 0.011141955000000, 0.881519650000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.362194425000000, 0.511141955000000, 0.881519650000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.862194425000000, 0.511141955000000, 0.881519650000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.137805575000000, 0.261141955000000, 0.368480350000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.637805575000000, 0.261141955000000, 0.368480350000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.137805575000000, 0.761141955000000, 0.368480350000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.637805575000000, 0.761141955000000, 0.368480350000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.137805575000000, 0.261141955000000, 0.868480350000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.637805575000000, 0.261141955000000, 0.868480350000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.137805575000000, 0.761141955000000, 0.868480350000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.637805575000000, 0.761141955000000, 0.868480350000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.362194425000000, 0.238858045000000, 0.131519650000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.862194425000000, 0.238858045000000, 0.131519650000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.362194425000000, 0.738858045000000, 0.131519650000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.862194425000000, 0.738858045000000, 0.131519650000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.362194425000000, 0.238858045000000, 0.631519650000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.862194425000000, 0.238858045000000, 0.631519650000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.362194425000000, 0.738858045000000, 0.631519650000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.862194425000000, 0.738858045000000, 0.631519650000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.137805575000000, 0.488858045000000, 0.118480350000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.637805575000000, 0.488858045000000, 0.118480350000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.137805575000000, 0.988858045000000, 0.118480350000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.637805575000000, 0.988858045000000, 0.118480350000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.137805575000000, 0.488858045000000, 0.618480350000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.637805575000000, 0.488858045000000, 0.618480350000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.137805575000000, 0.988858045000000, 0.618480350000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.637805575000000, 0.988858045000000, 0.618480350000000 ] mass: 1.007940 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.432697390000000, 0.432298595000000, 0.313891075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.932697390000000, 0.432298595000000, 0.313891075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.432697390000000, 0.932298595000000, 0.313891075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.932697390000000, 0.932298595000000, 0.313891075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.432697390000000, 0.432298595000000, 0.813891075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.932697390000000, 0.432298595000000, 0.813891075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.432697390000000, 0.932298595000000, 0.813891075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.932697390000000, 0.932298595000000, 0.813891075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.432697390000000, 0.317701405000000, 0.063891075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.932697390000000, 0.317701405000000, 0.063891075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.432697390000000, 0.817701405000000, 0.063891075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.932697390000000, 0.817701405000000, 0.063891075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.432697390000000, 0.317701405000000, 0.563891075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.932697390000000, 0.317701405000000, 0.563891075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.432697390000000, 0.817701405000000, 0.563891075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.932697390000000, 0.817701405000000, 0.563891075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.316937875000000, 0.065580525000000, 0.428000895000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.816937875000000, 0.065580525000000, 0.428000895000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.316937875000000, 0.565580525000000, 0.428000895000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.816937875000000, 0.565580525000000, 0.428000895000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.316937875000000, 0.065580525000000, 0.928000895000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.816937875000000, 0.065580525000000, 0.928000895000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.316937875000000, 0.565580525000000, 0.928000895000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.816937875000000, 0.565580525000000, 0.928000895000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.183062125000000, 0.315580525000000, 0.321999105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.683062125000000, 0.315580525000000, 0.321999105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.183062125000000, 0.815580525000000, 0.321999105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.683062125000000, 0.815580525000000, 0.321999105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.183062125000000, 0.315580525000000, 0.821999105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.683062125000000, 0.315580525000000, 0.821999105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.183062125000000, 0.815580525000000, 0.821999105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.683062125000000, 0.815580525000000, 0.821999105000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.316937875000000, 0.184419475000000, 0.178000895000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.816937875000000, 0.184419475000000, 0.178000895000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.316937875000000, 0.684419475000000, 0.178000895000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.816937875000000, 0.684419475000000, 0.178000895000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.316937875000000, 0.184419475000000, 0.678000895000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.816937875000000, 0.184419475000000, 0.678000895000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.316937875000000, 0.684419475000000, 0.678000895000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.816937875000000, 0.684419475000000, 0.678000895000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.183062125000000, 0.434419475000000, 0.071999105000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.683062125000000, 0.434419475000000, 0.071999105000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.183062125000000, 0.934419475000000, 0.071999105000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.683062125000000, 0.934419475000000, 0.071999105000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.183062125000000, 0.434419475000000, 0.571999105000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.683062125000000, 0.434419475000000, 0.571999105000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.183062125000000, 0.934419475000000, 0.571999105000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.683062125000000, 0.934419475000000, 0.571999105000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.067302610000000, 0.182298595000000, 0.436108925000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.567302610000000, 0.182298595000000, 0.436108925000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.067302610000000, 0.682298595000000, 0.436108925000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.567302610000000, 0.682298595000000, 0.436108925000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.067302610000000, 0.182298595000000, 0.936108925000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.567302610000000, 0.182298595000000, 0.936108925000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.067302610000000, 0.682298595000000, 0.936108925000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.567302610000000, 0.682298595000000, 0.936108925000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.067302610000000, 0.067701405000000, 0.186108925000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.567302610000000, 0.067701405000000, 0.186108925000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.067302610000000, 0.567701405000000, 0.186108925000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.567302610000000, 0.567701405000000, 0.186108925000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.067302610000000, 0.067701405000000, 0.686108925000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.567302610000000, 0.067701405000000, 0.686108925000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.067302610000000, 0.567701405000000, 0.686108925000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.567302610000000, 0.567701405000000, 0.686108925000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (Tm) - [ 3.641048860000001, 0.110121810000000, 0.234453680000000 ] - [ 0.059741410000000, 3.772062130000000, -0.118796200000000 ] - [ 0.231597300000000, -0.135010320000000, 3.885567890000000 ]- # 2 (Tm) - [ 3.641048860000001, -0.110121810000000, 0.234453680000000 ] - [ -0.059741410000000, 3.772062130000000, 0.118796200000000 ] - [ 0.231597300000000, 0.135010320000000, 3.885567890000000 ]- # 3 (Tm) - [ 3.641048860000001, -0.110121810000000, 0.234453680000000 ] - [ -0.059741410000000, 3.772062130000000, 0.118796200000000 ] - [ 0.231597300000000, 0.135010320000000, 3.885567890000000 ]- # 4 (Tm) - [ 3.641048860000001, 0.110121810000000, 0.234453680000000 ] - [ 0.059741410000000, 3.772062130000000, -0.118796200000000 ] - [ 0.231597300000000, -0.135010320000000, 3.885567890000000 ]- # 5 (H) - [ 1.011552200000000, -0.613589150000000, -0.552135530000000 ] - [ -0.560453220000000, 0.718669720000000, 0.393052780000000 ] - [ -0.551417670000000, 0.431489060000000, 0.623399430000000 ]- # 6 (H) - [ 1.011552200000000, 0.613589150000000, -0.552135530000000 ] - [ 0.560453220000000, 0.718669720000000, -0.393052780000000 ] - [ -0.551417670000000, -0.431489060000000, 0.623399430000000 ]- # 7 (H) - [ 1.011552200000000, 0.613589150000000, -0.552135530000000 ] - [ 0.560453220000000, 0.718669720000000, -0.393052780000000 ] - [ -0.551417670000000, -0.431489060000000, 0.623399430000000 ]- # 8 (H) - [ 1.011552200000000, -0.613589150000000, -0.552135530000000 ] - [ -0.560453220000000, 0.718669720000000, 0.393052780000000 ] - [ -0.551417670000000, 0.431489060000000, 0.623399430000000 ]- # 9 (O) - [ -2.345365920000000, -0.376249530000000, 0.167229120000000 ] - [ -0.401630670000000, -2.426205960000000, 0.248086150000000 ] - [ 0.174195220000000, 0.313648080000000, -2.484633520000000 ]- # 10 (O) - [ -2.345365920000000, 0.376249530000000, 0.167229120000000 ] - [ 0.401630670000000, -2.426205960000000, -0.248086150000000 ] - [ 0.174195220000000, -0.313648080000000, -2.484633520000000 ]- # 11 (O) - [ -2.307235150000000, -0.081662550000000, 0.150452720000000 ] - [ -0.089981830000000, -2.064525890000000, 0.080750350000000 ] - [ 0.145625160000000, 0.054991480000000, -2.024333800000000 ]- # 12 (O) - [ -2.307235150000000, 0.081662550000000, 0.150452720000000 ] - [ 0.089981830000000, -2.064525890000000, -0.080750350000000 ] - [ 0.145625160000000, -0.054991480000000, -2.024333800000000 ]- # 13 (O) - [ -2.307235150000000, 0.081662550000000, 0.150452720000000 ] - [ 0.089981830000000, -2.064525890000000, -0.080750350000000 ] - [ 0.145625160000000, -0.054991480000000, -2.024333800000000 ]- # 14 (O) - [ -2.307235150000000, -0.081662550000000, 0.150452720000000 ] - [ -0.089981830000000, -2.064525890000000, 0.080750350000000 ] - [ 0.145625160000000, 0.054991480000000, -2.024333800000000 ]- # 15 (O) - [ -2.345365920000000, 0.376249530000000, 0.167229120000000 ] - [ 0.401630670000000, -2.426205960000000, -0.248086150000000 ] - [ 0.174195220000000, -0.313648080000000, -2.484633520000000 ]- # 16 (O) - [ -2.345365920000000, -0.376249530000000, 0.167229120000000 ] - [ -0.401630670000000, -2.426205960000000, 0.248086150000000 ] - [ 0.174195220000000, 0.313648080000000, -2.484633520000000 ]dielectric_constant: - [ 3.677986840000000, 0.000000000000000, -0.002498630000000 ] - [ 0.000000000000000, 3.689357020000000, 0.000000000000000 ] - [ -0.002500900000000, 0.000000000000000, 3.727030020000000 ]displacements:- atom: 1 displacement: [ 0.0099999653892828, 0.0000000000000000, 0.0000263099438588 ] forces: - [ -0.1474413400000000, -0.0092190100000000, -0.0269530700000000 ] - [ 0.0129233900000000, -0.0017469900000000, 0.0010577400000000 ] - [ -0.0050190700000000, 0.0001771300000000, 0.0004618500000000 ] - [ 0.0040303600000000, -0.0008701600000000, -0.0002306900000000 ] - [ -0.0020829900000000, -0.0015429800000000, -0.0040646400000000 ] - [ 0.0026339800000000, -0.0012139300000000, 0.0031743600000000 ] - [ -0.0009430000000000, -0.0003143100000000, -0.0019219300000000 ] - [ 0.0009027700000000, -0.0011351000000000, 0.0007738900000000 ] - [ -0.0045486500000000, 0.0039478200000000, -0.0095296800000000 ] - [ 0.0039282100000000, -0.0000936200000000, 0.0016383400000000 ] - [ -0.0055333100000000, -0.0001179300000000, -0.0035129400000000 ] - [ 0.0042362300000000, 0.0020434000000000, 0.0014231800000000 ] - [ -0.0045309400000000, -0.0015741700000000, -0.0047043200000000 ] - [ 0.0039262300000000, 0.0017016000000000, 0.0011402200000000 ] - [ -0.0054874400000000, 0.0041188700000000, -0.0086813900000000 ] - [ 0.0042331700000000, 0.0001422700000000, 0.0014638200000000 ] - [ 0.0090810200000000, 0.0099493500000000, 0.0018319600000000 ] - [ 0.0092192200000000, -0.0216403200000000, -0.0048872100000000 ] - [ 0.0090824300000000, -0.0182201600000000, -0.0025942900000000 ] - [ 0.0091665500000000, 0.0122472400000000, 0.0018588100000000 ] - [ -0.0002334400000000, 0.0000798500000000, 0.0009505500000000 ] - [ 0.0000862500000000, -0.0019267100000000, 0.0012644100000000 ] - [ -0.0002335800000000, -0.0016340400000000, 0.0010400300000000 ] - [ 0.0000865800000000, -0.0003084200000000, 0.0007498300000000 ] - [ 0.0053192100000000, 0.0045883200000000, 0.0265911700000000 ] - [ 0.0048112300000000, 0.0010508100000000, -0.0062283300000000 ] - [ -0.0013670600000000, 0.0005643800000000, 0.0017767900000000 ] - [ 0.0013188700000000, 0.0014897000000000, -0.0009511400000000 ] - [ 0.0043901600000000, 0.0006318400000000, -0.0055459800000000 ] - [ 0.0027250000000000, 0.0038914800000000, 0.0328141000000000 ] - [ 0.0010158800000000, 0.0012529300000000, -0.0009526600000000 ] - [ -0.0012651200000000, 0.0006059700000000, 0.0019394300000000 ] - [ -0.0093228100000000, 0.0047320100000000, 0.0040049000000000 ] - [ 0.0020988100000000, -0.0005601100000000, -0.0017501900000000 ] - [ -0.0092373400000000, 0.0029215400000000, 0.0041391500000000 ] - [ 0.0021646300000000, -0.0006625100000000, -0.0017478300000000 ] - [ 0.0000609900000000, 0.0004543900000000, -0.0007360800000000 ] - [ 0.0003106300000000, 0.0004356100000000, -0.0004045400000000 ] - [ 0.0002032000000000, 0.0003743600000000, -0.0008089200000000 ] - [ 0.0002843500000000, 0.0004288100000000, -0.0003987300000000 ] - [ 0.0174852800000000, 0.0072726800000000, -0.0049700400000000 ] - [ 0.0142424900000000, 0.0075116000000000, -0.0053445300000000 ] - [ -0.0001334700000000, 0.0003466200000000, 0.0004819800000000 ] - [ -0.0001904600000000, 0.0003539500000000, 0.0005388100000000 ] - [ -0.0005917200000000, 0.0001088600000000, 0.0008994800000000 ] - [ -0.0003791100000000, 0.0002787600000000, 0.0007165500000000 ] - [ -0.0002203200000000, 0.0004428900000000, 0.0006120400000000 ] - [ -0.0001246500000000, 0.0004913000000000, 0.0005021200000000 ] - [ -0.0032635000000000, -0.0030939400000000, -0.0030676600000000 ] - [ 0.0014428200000000, 0.0003157000000000, -0.0008980400000000 ] - [ 0.0000392800000000, -0.0004406700000000, -0.0005681900000000 ] - [ 0.0006059400000000, -0.0002547500000000, -0.0006984600000000 ] - [ -0.0017243400000000, -0.0019827000000000, -0.0028182700000000 ] - [ 0.0016862200000000, 0.0003573400000000, -0.0008346900000000 ] - [ -0.0000643200000000, -0.0004435800000000, -0.0005416000000000 ] - [ 0.0006544800000000, -0.0002792500000000, -0.0007389500000000 ] - [ -0.0006515600000000, -0.0009541500000000, 0.0016572300000000 ] - [ 0.0006591500000000, -0.0007851000000000, -0.0002019800000000 ] - [ -0.0016773700000000, 0.0008807400000000, 0.0018625500000000 ] - [ 0.0018337400000000, -0.0018897900000000, -0.0007632500000000 ] - [ 0.0015317600000000, -0.0015718500000000, -0.0003123800000000 ] - [ -0.0019255800000000, 0.0007475700000000, 0.0016888700000000 ] - [ 0.0004558300000000, -0.0007009500000000, -0.0000120400000000 ] - [ -0.0006684300000000, -0.0010124500000000, 0.0018191200000000 ] - [ 0.0187819700000000, 0.0154178300000000, -0.0024503300000000 ] - [ -0.0056633900000000, 0.0013340100000000, 0.0005850500000000 ] - [ 0.0083615000000000, 0.0024783900000000, -0.0001112000000000 ] - [ -0.0041229600000000, -0.0005362700000000, 0.0005528000000000 ] - [ 0.0005266900000000, 0.0006161900000000, 0.0017967900000000 ] - [ -0.0009073800000000, 0.0006713500000000, -0.0002007300000000 ] - [ 0.0007880400000000, 0.0000933200000000, 0.0028456600000000 ] - [ -0.0009140700000000, 0.0005275400000000, -0.0000841300000000 ] - [ 0.0018559900000000, 0.0011471300000000, 0.0040553800000000 ] - [ -0.0032989400000000, -0.0002630500000000, -0.0019591800000000 ] - [ 0.0005886500000000, -0.0007239700000000, 0.0014816200000000 ] - [ -0.0008208400000000, -0.0009745100000000, 0.0000703600000000 ] - [ 0.0168089100000000, -0.0037038100000000, -0.0021566200000000 ] - [ -0.0036541600000000, 0.0000095600000000, 0.0009467500000000 ] - [ 0.0020696900000000, -0.0020718600000000, 0.0011469800000000 ] - [ -0.0017418400000000, -0.0000741300000000, 0.0009217500000000 ] - [ 0.0132733400000000, 0.0022026200000000, -0.0012960800000000 ] - [ -0.0049538100000000, 0.0007782900000000, -0.0009804200000000 ] - [ 0.0083096500000000, 0.0016569600000000, -0.0032619900000000 ] - [ -0.0034272500000000, -0.0002764500000000, -0.0008779200000000 ] - [ 0.0012115800000000, 0.0002350700000000, -0.0002746200000000 ] - [ -0.0005657200000000, 0.0001516400000000, -0.0018371900000000 ] - [ 0.0011615500000000, -0.0002825100000000, 0.0009058100000000 ] - [ -0.0003424000000000, 0.0002118700000000, -0.0016935000000000 ] - [ 0.0180592500000000, -0.0037127600000000, 0.0045684600000000 ] - [ -0.0121706400000000, -0.0047855000000000, 0.0057595200000000 ] - [ 0.0006973200000000, -0.0016158800000000, 0.0003811300000000 ] - [ -0.0028641400000000, 0.0034658500000000, 0.0018814400000000 ] - [ 0.0003581600000000, 0.0006917200000000, 0.0018807500000000 ] - [ -0.0011784700000000, -0.0008489100000000, -0.0027430500000000 ] - [ 0.0000609200000000, -0.0000809800000000, 0.0013148000000000 ] - [ -0.0007135300000000, 0.0003913300000000, 0.0004851400000000 ] - [ 0.0122154900000000, -0.0009687500000000, -0.0023719900000000 ] - [ -0.0028646300000000, -0.0000508500000000, -0.0008237600000000 ] - [ 0.0021623200000000, -0.0014063600000000, -0.0005818400000000 ] - [ -0.0012151500000000, 0.0001524500000000, -0.0009692000000000 ] - [ 0.0021547500000000, 0.0009680800000000, 0.0019260500000000 ] - [ -0.0025340700000000, -0.0003231100000000, -0.0034810200000000 ] - [ 0.0010669100000000, -0.0002574400000000, -0.0004428900000000 ] - [ -0.0005067200000000, -0.0003681200000000, -0.0014303000000000 ] - [ 0.0026285900000000, 0.0020562200000000, -0.0010241600000000 ] - [ -0.0023327700000000, -0.0007607400000000, 0.0016396200000000 ] - [ 0.0018392100000000, -0.0008943500000000, 0.0002203200000000 ] - [ -0.0030799000000000, 0.0005268800000000, 0.0015766100000000 ] - [ -0.0016970300000000, 0.0020613000000000, 0.0043105800000000 ] - [ -0.0019505700000000, -0.0036934600000000, -0.0024879000000000 ] - [ -0.0009707900000000, -0.0013613400000000, 0.0029304400000000 ] - [ -0.0012456500000000, 0.0024377700000000, -0.0017767700000000 ] - [ -0.0119531300000000, -0.0035761700000000, 0.0039519300000000 ] - [ 0.0361129800000000, -0.0080969900000000, 0.0095948600000000 ] - [ -0.0025246200000000, 0.0043611500000000, 0.0007376200000000 ] - [ 0.0016995100000000, -0.0020685300000000, -0.0019449800000000 ] - [ -0.0003103400000000, -0.0005497100000000, -0.0054563300000000 ] - [ 0.0005573400000000, 0.0009695800000000, 0.0007069700000000 ] - [ -0.0000565100000000, 0.0007391200000000, -0.0014413800000000 ] - [ 0.0003449000000000, 0.0003155700000000, -0.0002193000000000 ] - [ -0.0029991600000000, -0.0047252200000000, -0.0046791300000000 ] - [ -0.0008912800000000, 0.0020018500000000, 0.0046622800000000 ] - [ -0.0006613000000000, 0.0020558900000000, -0.0035544800000000 ] - [ -0.0010465600000000, -0.0023752300000000, 0.0016211100000000 ] - [ -0.0017751200000000, -0.0015568400000000, -0.0001168500000000 ] - [ 0.0039391600000000, 0.0026137500000000, -0.0034655500000000 ] - [ -0.0019027900000000, -0.0003409700000000, -0.0003762700000000 ] - [ 0.0022078300000000, -0.0007634800000000, -0.0013861700000000 ]- atom: 1 displacement: [ -0.0099999653892828, 0.0000000000000000, -0.0000263099438588 ] forces: - [ 0.1463541900000000, 0.0074660300000000, 0.0255211500000000 ] - [ -0.0132507200000000, -0.0002816500000000, -0.0021484700000000 ] - [ 0.0047103900000000, -0.0022336500000000, -0.0015473800000000 ] - [ -0.0043546000000000, -0.0011760800000000, -0.0008661800000000 ] - [ 0.0017628300000000, -0.0004807100000000, 0.0029759400000000 ] - [ -0.0029572300000000, -0.0008249800000000, -0.0042719700000000 ] - [ 0.0006300000000000, -0.0017123800000000, 0.0008370100000000 ] - [ -0.0012232300000000, -0.0009068800000000, -0.0018683400000000 ] - [ 0.0042292500000000, -0.0019489400000000, 0.0085146700000000 ] - [ -0.0042390100000000, 0.0021341200000000, -0.0027420600000000 ] - [ 0.0051877100000000, 0.0021874800000000, 0.0024328200000000 ] - [ -0.0045550400000000, -0.0000178400000000, -0.0025316000000000 ] - [ 0.0042711700000000, 0.0035495500000000, 0.0035692100000000 ] - [ -0.0042426000000000, 0.0003431900000000, -0.0022351100000000 ] - [ 0.0052050100000000, -0.0020691400000000, 0.0075829600000000 ] - [ -0.0045574800000000, 0.0019022500000000, -0.0025545700000000 ] - [ -0.0087752400000000, -0.0120897600000000, -0.0007467900000000 ] - [ -0.0088708600000000, 0.0195209500000000, 0.0059925800000000 ] - [ -0.0087978200000000, 0.0162972300000000, 0.0036888600000000 ] - [ -0.0088874800000000, -0.0141638500000000, -0.0008001900000000 ] - [ 0.0005609000000000, -0.0021147600000000, 0.0001441700000000 ] - [ 0.0002224700000000, -0.0001235100000000, -0.0001966700000000 ] - [ 0.0005611300000000, -0.0003954200000000, 0.0000637400000000 ] - [ 0.0002196700000000, -0.0017306500000000, 0.0003341500000000 ] - [ -0.0049791800000000, -0.0025687900000000, -0.0256669400000000 ] - [ -0.0045070400000000, 0.0009908600000000, 0.0072715100000000 ] - [ 0.0016929400000000, 0.0014622900000000, -0.0006817200000000 ] - [ -0.0010323900000000, 0.0005242000000000, 0.0020459600000000 ] - [ -0.0040877100000000, 0.0014004100000000, 0.0067066900000000 ] - [ -0.0024625600000000, -0.0018713800000000, -0.0315559200000000 ] - [ -0.0006906700000000, 0.0007754400000000, 0.0020583200000000 ] - [ 0.0015665300000000, 0.0014307800000000, -0.0008554400000000 ] - [ 0.0096316000000000, -0.0037937300000000, -0.0051516800000000 ] - [ -0.0018148200000000, 0.0014602800000000, 0.0006207100000000 ] - [ 0.0095860800000000, -0.0020957600000000, -0.0053004600000000 ] - [ -0.0018830200000000, 0.0015713600000000, 0.0006235700000000 ] - [ 0.0002235500000000, 0.0004483600000000, -0.0003930400000000 ] - [ -0.0000233600000000, 0.0004645100000000, -0.0007266900000000 ] - [ 0.0000861100000000, 0.0005254600000000, -0.0003221300000000 ] - [ 0.0000007900000000, 0.0004740100000000, -0.0007302700000000 ] - [ -0.0180341400000000, -0.0064297300000000, 0.0061448900000000 ] - [ -0.0143991600000000, -0.0065989200000000, 0.0064710100000000 ] - [ -0.0001489700000000, 0.0005558900000000, 0.0006465100000000 ] - [ -0.0001031600000000, 0.0005427400000000, 0.0005955800000000 ] - [ 0.0003079700000000, 0.0007943500000000, 0.0002304400000000 ] - [ 0.0000906900000000, 0.0006221000000000, 0.0004121600000000 ] - [ -0.0000654100000000, 0.0004587900000000, 0.0005178900000000 ] - [ -0.0001624400000000, 0.0004095700000000, 0.0006271500000000 ] - [ 0.0034987000000000, 0.0021739800000000, 0.0019890000000000 ] - [ -0.0011543500000000, -0.0012136400000000, -0.0002356000000000 ] - [ 0.0002433300000000, -0.0004628300000000, -0.0005603800000000 ] - [ -0.0003205700000000, -0.0006481600000000, -0.0004308400000000 ] - [ 0.0020787300000000, 0.0011221700000000, 0.0016542700000000 ] - [ -0.0014070600000000, -0.0012654000000000, -0.0002888300000000 ] - [ 0.0003523100000000, -0.0004590100000000, -0.0005892200000000 ] - [ -0.0003685600000000, -0.0006224500000000, -0.0003910500000000 ] - [ 0.0003738100000000, 0.0000510100000000, -0.0005352700000000 ] - [ -0.0009512200000000, -0.0001114600000000, 0.0013330100000000 ] - [ 0.0014070600000000, -0.0017896200000000, -0.0007400500000000 ] - [ -0.0021114500000000, 0.0009820600000000, 0.0018873100000000 ] - [ -0.0018277100000000, 0.0006765000000000, 0.0014456000000000 ] - [ 0.0016198500000000, -0.0016447900000000, -0.0005560800000000 ] - [ -0.0007416500000000, -0.0002029900000000, 0.0011440700000000 ] - [ 0.0003807000000000, 0.0001134600000000, -0.0006870200000000 ] - [ -0.0189183300000000, -0.0138364200000000, 0.0039582600000000 ] - [ 0.0054363100000000, -0.0002138600000000, 0.0010341000000000 ] - [ -0.0085717500000000, -0.0013383000000000, 0.0017385100000000 ] - [ 0.0039017300000000, 0.0016823100000000, 0.0010627500000000 ] - [ -0.0007540300000000, 0.0005150300000000, -0.0001742600000000 ] - [ 0.0006768700000000, 0.0004634500000000, 0.0018101900000000 ] - [ -0.0010068500000000, 0.0010365700000000, -0.0012327400000000 ] - [ 0.0006871000000000, 0.0006099100000000, 0.0016951900000000 ] - [ -0.0020364000000000, -0.0022813500000000, -0.0024516500000000 ] - [ 0.0030693800000000, -0.0008714900000000, 0.0035730000000000 ] - [ -0.0007981300000000, -0.0004112700000000, 0.0001194300000000 ] - [ 0.0005899000000000, -0.0001537400000000, 0.0015454100000000 ] - [ -0.0169693500000000, 0.0024704300000000, 0.0034922400000000 ] - [ 0.0034372200000000, -0.0011497700000000, 0.0006492700000000 ] - [ -0.0022935800000000, 0.0009386600000000, 0.0004660400000000 ] - [ 0.0015156100000000, -0.0010595500000000, 0.0006869800000000 ] - [ -0.0125594900000000, -0.0019946500000000, -0.0005415600000000 ] - [ 0.0056968100000000, -0.0003926200000000, -0.0009076800000000 ] - [ -0.0076465800000000, -0.0012680700000000, 0.0013942800000000 ] - [ 0.0041772500000000, 0.0006503500000000, -0.0010000600000000 ] - [ -0.0004774200000000, 0.0001361800000000, -0.0016169300000000 ] - [ 0.0012956300000000, 0.0002266500000000, -0.0000374200000000 ] - [ -0.0004364400000000, 0.0006685400000000, -0.0028031200000000 ] - [ 0.0010736600000000, 0.0001663700000000, -0.0001818600000000 ] - [ -0.0208056400000000, 0.0048095800000000, -0.0033663800000000 ] - [ 0.0113881800000000, 0.0051342400000000, -0.0038681300000000 ] - [ -0.0014412300000000, 0.0020043600000000, 0.0015008200000000 ] - [ 0.0021417100000000, -0.0030784000000000, 0.0000036300000000 ] - [ -0.0010970800000000, -0.0003180500000000, -0.0000088700000000 ] - [ 0.0004581500000000, 0.0012239100000000, 0.0046191900000000 ] - [ -0.0007960400000000, 0.0004605300000000, 0.0005645900000000 ] - [ -0.0000118700000000, -0.0000112700000000, 0.0013998300000000 ] - [ -0.0115050600000000, 0.0006513200000000, 0.0006800300000000 ] - [ 0.0035950800000000, -0.0003258100000000, -0.0010477300000000 ] - [ -0.0014325700000000, 0.0010471200000000, -0.0013106700000000 ] - [ 0.0019506500000000, -0.0005304600000000, -0.0009119200000000 ] - [ -0.0014770800000000, -0.0013731400000000, -0.0038011100000000 ] - [ 0.0032855500000000, -0.0000511000000000, 0.0016055900000000 ] - [ -0.0003448600000000, -0.0001071000000000, -0.0014359000000000 ] - [ 0.0012416700000000, -0.0000152200000000, -0.0004488100000000 ] - [ -0.0033866500000000, -0.0024343900000000, 0.0029045500000000 ] - [ 0.0016037200000000, 0.0003766000000000, 0.0002525200000000 ] - [ -0.0025891300000000, 0.0005187000000000, 0.0016630400000000 ] - [ 0.0023477000000000, -0.0008958500000000, 0.0003137600000000 ] - [ 0.0009618800000000, -0.0024628600000000, -0.0024533100000000 ] - [ 0.0012347900000000, 0.0032939300000000, 0.0043464200000000 ] - [ 0.0002284400000000, 0.0009925500000000, -0.0010566500000000 ] - [ 0.0005194300000000, -0.0028137500000000, 0.0036553100000000 ] - [ 0.0122727500000000, 0.0047567700000000, -0.0056017900000000 ] - [ -0.0331429200000000, 0.0080448300000000, -0.0101131400000000 ] - [ 0.0027535100000000, -0.0032440600000000, -0.0023575800000000 ] - [ -0.0014652100000000, 0.0032086700000000, 0.0003383900000000 ] - [ 0.0005304300000000, 0.0016875400000000, 0.0038655400000000 ] - [ -0.0003221400000000, 0.0001676600000000, -0.0023089000000000 ] - [ 0.0002815000000000, 0.0003968300000000, -0.0001714900000000 ] - [ -0.0001138400000000, 0.0008227800000000, -0.0013927800000000 ] - [ 0.0032288400000000, 0.0036186800000000, 0.0031023200000000 ] - [ 0.0011188900000000, -0.0031066700000000, -0.0062445200000000 ] - [ 0.0008787400000000, -0.0031955700000000, 0.0019604300000000 ] - [ 0.0012889700000000, 0.0012537600000000, -0.0032301700000000 ] - [ 0.0019998600000000, 0.0004353000000000, -0.0015000400000000 ] - [ -0.0037053400000000, -0.0037513700000000, 0.0018640500000000 ] - [ 0.0021309400000000, -0.0007978800000000, -0.0012424600000000 ] - [ -0.0019613700000000, -0.0003685500000000, -0.0002209400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0090551500000000, -0.1439106400000000, 0.0062005300000000 ] - [ -0.0008885100000000, -0.0040150500000000, -0.0000666500000000 ] - [ 0.0010521900000000, 0.0169671000000000, -0.0017542900000000 ] - [ -0.0000019800000000, 0.0024457400000000, -0.0012944700000000 ] - [ -0.0006919700000000, -0.0040866700000000, -0.0002304000000000 ] - [ -0.0003542200000000, -0.0025158600000000, -0.0004860300000000 ] - [ 0.0005414500000000, 0.0024821300000000, -0.0005477100000000 ] - [ -0.0002732900000000, 0.0003320400000000, -0.0005022900000000 ] - [ 0.0024852900000000, 0.0070986500000000, -0.0222938700000000 ] - [ -0.0008300400000000, 0.0007855900000000, -0.0016305700000000 ] - [ -0.0032687500000000, 0.0073080000000000, 0.0103568100000000 ] - [ 0.0007216800000000, 0.0014014500000000, 0.0007747200000000 ] - [ -0.0031356900000000, 0.0070523600000000, 0.0119292900000000 ] - [ 0.0009542100000000, 0.0007867300000000, 0.0006646700000000 ] - [ 0.0010319100000000, 0.0072959900000000, -0.0178043600000000 ] - [ -0.0011820400000000, 0.0014087900000000, -0.0016278100000000 ] - [ 0.0173625700000000, 0.0036466800000000, 0.0045136900000000 ] - [ -0.0129855900000000, 0.0075736300000000, 0.0007230600000000 ] - [ -0.0108963000000000, 0.0036074500000000, -0.0004111200000000 ] - [ 0.0207779500000000, 0.0075585300000000, 0.0057716600000000 ] - [ 0.0007728400000000, -0.0008672500000000, 0.0016709100000000 ] - [ -0.0005489700000000, -0.0009877700000000, -0.0008149400000000 ] - [ -0.0009346900000000, -0.0008790800000000, -0.0010378200000000 ] - [ 0.0010584500000000, -0.0009964400000000, 0.0016032100000000 ] - [ 0.0037698000000000, -0.0094282800000000, 0.0001705800000000 ] - [ 0.0001772700000000, -0.0035762700000000, 0.0013899300000000 ] - [ -0.0003022900000000, 0.0053349600000000, 0.0004824500000000 ] - [ 0.0006394100000000, 0.0055477400000000, -0.0000392200000000 ] - [ -0.0002189300000000, -0.0021386500000000, 0.0003769300000000 ] - [ 0.0029904700000000, -0.0121213500000000, -0.0050066700000000 ] - [ 0.0003940800000000, 0.0042712700000000, 0.0004066000000000 ] - [ -0.0002513800000000, 0.0056113000000000, 0.0011637100000000 ] - [ -0.0058537000000000, 0.0183220300000000, 0.0042089800000000 ] - [ 0.0001457200000000, 0.0004783500000000, -0.0005228400000000 ] - [ -0.0076281900000000, 0.0162367600000000, 0.0045892000000000 ] - [ 0.0002644700000000, 0.0001461000000000, -0.0007535400000000 ] - [ 0.0002483000000000, 0.0003387600000000, -0.0006487600000000 ] - [ 0.0000495900000000, 0.0005585500000000, -0.0005145700000000 ] - [ 0.0002822100000000, 0.0002710600000000, -0.0006579900000000 ] - [ 0.0000971800000000, 0.0004461900000000, -0.0005237800000000 ] - [ -0.0022206700000000, -0.0047349100000000, 0.0038193800000000 ] - [ -0.0050295800000000, -0.0063273900000000, 0.0053656100000000 ] - [ 0.0006743600000000, 0.0017372800000000, -0.0004877300000000 ] - [ 0.0009773300000000, 0.0021311400000000, -0.0005680200000000 ] - [ -0.0004735900000000, -0.0000413500000000, 0.0008448600000000 ] - [ -0.0003145600000000, 0.0000550700000000, 0.0007231100000000 ] - [ 0.0001154800000000, 0.0008582100000000, 0.0004035900000000 ] - [ 0.0001745500000000, 0.0009004200000000, 0.0003936200000000 ] - [ -0.0047837900000000, -0.0065534900000000, 0.0016181100000000 ] - [ -0.0001270700000000, -0.0008929700000000, -0.0003668100000000 ] - [ 0.0016102200000000, 0.0010412000000000, -0.0010724900000000 ] - [ 0.0003916500000000, -0.0000163800000000, -0.0007846700000000 ] - [ -0.0043230600000000, -0.0057673900000000, 0.0013134000000000 ] - [ -0.0002792200000000, -0.0009384000000000, -0.0004442100000000 ] - [ 0.0013795700000000, 0.0010047400000000, -0.0011163800000000 ] - [ 0.0003972000000000, -0.0000377100000000, -0.0007613300000000 ] - [ -0.0011783200000000, 0.0003526300000000, 0.0000785500000000 ] - [ 0.0012259700000000, -0.0015838700000000, -0.0003839900000000 ] - [ 0.0000876400000000, 0.0000890900000000, 0.0013690800000000 ] - [ -0.0013907900000000, 0.0005481500000000, 0.0014541400000000 ] - [ -0.0009779300000000, 0.0003422600000000, 0.0011378600000000 ] - [ 0.0001221500000000, 0.0001972800000000, 0.0014748400000000 ] - [ 0.0007237200000000, -0.0014459300000000, -0.0000522400000000 ] - [ -0.0006960700000000, 0.0000862300000000, 0.0000424400000000 ] - [ 0.0151931500000000, 0.0443619500000000, -0.0112892500000000 ] - [ 0.0018154000000000, 0.0018775800000000, 0.0014011900000000 ] - [ 0.0052842300000000, -0.0129115900000000, -0.0032845200000000 ] - [ -0.0032579900000000, -0.0018641200000000, -0.0003427000000000 ] - [ -0.0001129800000000, 0.0016667000000000, -0.0015249400000000 ] - [ 0.0002624300000000, 0.0012660500000000, 0.0005276700000000 ] - [ -0.0003437200000000, -0.0014694800000000, 0.0045030700000000 ] - [ -0.0002310600000000, -0.0000279500000000, 0.0010125100000000 ] - [ 0.0010134100000000, 0.0064992700000000, 0.0020892900000000 ] - [ -0.0005532900000000, 0.0010359900000000, 0.0009011600000000 ] - [ 0.0003482900000000, -0.0043189000000000, -0.0001295800000000 ] - [ 0.0001077900000000, -0.0019175300000000, 0.0006141500000000 ] - [ -0.0019258200000000, 0.0174687300000000, 0.0127257900000000 ] - [ -0.0000881600000000, 0.0006751600000000, 0.0008774000000000 ] - [ 0.0010142400000000, -0.0062384600000000, 0.0017857600000000 ] - [ -0.0000374600000000, -0.0017381400000000, 0.0009023800000000 ] - [ 0.0046983700000000, 0.0114659400000000, -0.0036222100000000 ] - [ 0.0022877400000000, 0.0008289200000000, -0.0004691500000000 ] - [ 0.0069093000000000, -0.0123385000000000, -0.0056510000000000 ] - [ -0.0031111100000000, -0.0011821200000000, -0.0019288200000000 ] - [ 0.0004717900000000, 0.0010146200000000, -0.0025382300000000 ] - [ 0.0006783000000000, 0.0005263500000000, -0.0011022300000000 ] - [ 0.0005058900000000, -0.0016208500000000, 0.0025361600000000 ] - [ 0.0001690200000000, -0.0001396700000000, -0.0008814300000000 ] - [ -0.0044096100000000, 0.0124121400000000, -0.0002121900000000 ] - [ 0.0007495100000000, 0.0073039000000000, -0.0023876500000000 ] - [ -0.0012432200000000, -0.0044912900000000, 0.0004075900000000 ] - [ 0.0002388700000000, -0.0032958100000000, 0.0011973000000000 ] - [ -0.0001334600000000, 0.0012092100000000, 0.0009815200000000 ] - [ -0.0005160300000000, 0.0016076400000000, 0.0015761200000000 ] - [ -0.0005274800000000, -0.0007883300000000, 0.0009356900000000 ] - [ -0.0003333700000000, -0.0009302000000000, 0.0008946100000000 ] - [ 0.0009663500000000, 0.0122710700000000, 0.0027336500000000 ] - [ 0.0003888200000000, 0.0008302100000000, -0.0010555200000000 ] - [ 0.0005734100000000, -0.0053384600000000, -0.0000945800000000 ] - [ 0.0001942100000000, -0.0011999300000000, -0.0008377800000000 ] - [ 0.0029873500000000, 0.0052751800000000, -0.0009974600000000 ] - [ 0.0002767400000000, 0.0009325100000000, -0.0005226900000000 ] - [ 0.0002491200000000, -0.0029920900000000, -0.0014615400000000 ] - [ 0.0003263800000000, -0.0011778400000000, -0.0010763100000000 ] - [ 0.0021754500000000, 0.0009028400000000, 0.0043747300000000 ] - [ -0.0010552600000000, 0.0013392000000000, 0.0014228300000000 ] - [ -0.0013952400000000, -0.0019954200000000, -0.0005586600000000 ] - [ 0.0000960900000000, -0.0018676700000000, 0.0005073100000000 ] - [ 0.0021653000000000, 0.0001661600000000, -0.0006280300000000 ] - [ -0.0025503600000000, 0.0011809200000000, -0.0019632300000000 ] - [ -0.0034708200000000, -0.0019750800000000, 0.0032147700000000 ] - [ 0.0005966100000000, -0.0022312100000000, 0.0024809100000000 ] - [ -0.0001162600000000, 0.0060110100000000, -0.0020331000000000 ] - [ -0.0097697200000000, 0.0185237700000000, -0.0036890400000000 ] - [ 0.0009474800000000, -0.0025206000000000, -0.0008648600000000 ] - [ -0.0000071300000000, -0.0059807300000000, -0.0022434500000000 ] - [ -0.0002677400000000, 0.0018050300000000, -0.0008828900000000 ] - [ -0.0001969200000000, 0.0018711500000000, -0.0008704600000000 ] - [ 0.0004303100000000, -0.0006232200000000, -0.0007507000000000 ] - [ 0.0000936700000000, -0.0006494300000000, -0.0006582800000000 ] - [ -0.0023471100000000, 0.0007406400000000, -0.0039516700000000 ] - [ 0.0034375400000000, 0.0002207300000000, -0.0038376500000000 ] - [ 0.0014490800000000, -0.0025255200000000, 0.0007835000000000 ] - [ -0.0045871100000000, -0.0045154700000000, 0.0025064600000000 ] - [ -0.0001479300000000, 0.0006574900000000, -0.0006276900000000 ] - [ 0.0018338000000000, 0.0006890300000000, 0.0023779900000000 ] - [ 0.0003627200000000, -0.0019002400000000, -0.0007767200000000 ] - [ -0.0011622900000000, -0.0026657500000000, -0.0023532600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0077409100000000, 0.1403667900000000, -0.0068002000000000 ] - [ 0.0005779400000000, 0.0019817100000000, -0.0010201900000000 ] - [ -0.0013653200000000, -0.0190162400000000, 0.0006778900000000 ] - [ -0.0003116800000000, -0.0044903000000000, 0.0002004400000000 ] - [ 0.0003709100000000, 0.0020582700000000, -0.0008767400000000 ] - [ 0.0000343500000000, 0.0004762700000000, -0.0006071300000000 ] - [ -0.0008567600000000, -0.0045096300000000, -0.0005445500000000 ] - [ -0.0000452800000000, -0.0023731800000000, -0.0005905700000000 ] - [ -0.0027482800000000, -0.0050574200000000, 0.0211091700000000 ] - [ 0.0005228700000000, 0.0012346800000000, 0.0005370300000000 ] - [ 0.0029765700000000, -0.0052508000000000, -0.0115614500000000 ] - [ -0.0010317900000000, 0.0006436700000000, -0.0018739100000000 ] - [ 0.0028259700000000, -0.0051025800000000, -0.0129332100000000 ] - [ -0.0012669700000000, 0.0012372000000000, -0.0017645900000000 ] - [ -0.0013651700000000, -0.0052637900000000, 0.0168094500000000 ] - [ 0.0008721800000000, 0.0006514300000000, 0.0005363600000000 ] - [ -0.0171333200000000, -0.0056691300000000, -0.0034257700000000 ] - [ 0.0134282700000000, -0.0095536900000000, 0.0004111000000000 ] - [ 0.0111366900000000, -0.0057070100000000, 0.0014751100000000 ] - [ -0.0203566800000000, -0.0095678600000000, -0.0046892800000000 ] - [ -0.0004587100000000, -0.0011498100000000, -0.0005898900000000 ] - [ 0.0008667700000000, -0.0010487900000000, 0.0018950600000000 ] - [ 0.0012521900000000, -0.0011608600000000, 0.0021233000000000 ] - [ -0.0007402200000000, -0.0010569100000000, -0.0005124900000000 ] - [ -0.0033907100000000, 0.0114820000000000, 0.0010409400000000 ] - [ 0.0001218500000000, 0.0056191700000000, -0.0002758300000000 ] - [ 0.0005949500000000, -0.0033093500000000, 0.0005935800000000 ] - [ -0.0003286400000000, -0.0035293000000000, 0.0011296600000000 ] - [ 0.0005492700000000, 0.0041675200000000, 0.0007060500000000 ] - [ -0.0027991300000000, 0.0141887800000000, 0.0059437900000000 ] - [ -0.0000833900000000, -0.0022435800000000, 0.0006956300000000 ] - [ 0.0005776700000000, -0.0035765000000000, -0.0000485400000000 ] - [ 0.0061707800000000, -0.0176631200000000, -0.0053709500000000 ] - [ 0.0001368600000000, 0.0004274100000000, -0.0006025600000000 ] - [ 0.0079141400000000, -0.0151534000000000, -0.0057275000000000 ] - [ 0.0000233500000000, 0.0007526400000000, -0.0003784200000000 ] - [ 0.0000347700000000, 0.0005666100000000, -0.0004801200000000 ] - [ 0.0002372600000000, 0.0003434600000000, -0.0006159500000000 ] - [ 0.0000112100000000, 0.0006244800000000, -0.0004759400000000 ] - [ 0.0001894500000000, 0.0004541100000000, -0.0006064200000000 ] - [ 0.0020115000000000, 0.0056590200000000, -0.0027001000000000 ] - [ 0.0046975600000000, 0.0071934000000000, -0.0042049000000000 ] - [ -0.0009731000000000, -0.0008395300000000, 0.0016248000000000 ] - [ -0.0012549400000000, -0.0012278400000000, 0.0016951600000000 ] - [ 0.0001853800000000, 0.0009413400000000, 0.0002865600000000 ] - [ 0.0000298200000000, 0.0008491200000000, 0.0004038700000000 ] - [ -0.0004018700000000, 0.0000435600000000, 0.0007254600000000 ] - [ -0.0004604100000000, 0.0000009600000000, 0.0007361700000000 ] - [ 0.0050504500000000, 0.0056400300000000, -0.0027152700000000 ] - [ 0.0004164300000000, -0.0000058000000000, -0.0007648600000000 ] - [ -0.0013158100000000, -0.0019405800000000, -0.0000652200000000 ] - [ -0.0001062300000000, -0.0008859500000000, -0.0003449400000000 ] - [ 0.0046654700000000, 0.0049115500000000, -0.0024954500000000 ] - [ 0.0005615100000000, 0.0000338200000000, -0.0006842800000000 ] - [ -0.0011019500000000, -0.0019113200000000, -0.0000042800000000 ] - [ -0.0001088100000000, -0.0008625300000000, -0.0003694000000000 ] - [ 0.0008882200000000, -0.0012566400000000, 0.0010492100000000 ] - [ -0.0015073400000000, 0.0006778700000000, 0.0015106300000000 ] - [ -0.0003792700000000, -0.0009866300000000, -0.0002409500000000 ] - [ 0.0011060700000000, -0.0014501300000000, -0.0003255800000000 ] - [ 0.0006962000000000, -0.0012457300000000, -0.0000114400000000 ] - [ -0.0004091100000000, -0.0011036700000000, -0.0003427900000000 ] - [ -0.0010154100000000, 0.0005497300000000, 0.0011858600000000 ] - [ 0.0004085600000000, -0.0009823100000000, 0.0010916500000000 ] - [ -0.0139597600000000, -0.0403086700000000, 0.0117489900000000 ] - [ -0.0020383900000000, -0.0007299500000000, 0.0002126700000000 ] - [ -0.0055810500000000, 0.0141676400000000, 0.0049423200000000 ] - [ 0.0030449100000000, 0.0029976500000000, 0.0019593700000000 ] - [ -0.0001162800000000, -0.0005221200000000, 0.0031378900000000 ] - [ -0.0004887700000000, -0.0001242900000000, 0.0010845600000000 ] - [ 0.0001222800000000, 0.0025958500000000, -0.0029083200000000 ] - [ 0.0000043600000000, 0.0011589200000000, 0.0006003100000000 ] - [ -0.0012297300000000, -0.0076050600000000, -0.0004765300000000 ] - [ 0.0003170000000000, -0.0021611300000000, 0.0007012000000000 ] - [ -0.0005742000000000, 0.0031900900000000, 0.0017469000000000 ] - [ -0.0003304200000000, 0.0007815800000000, 0.0010002600000000 ] - [ 0.0016996400000000, -0.0185851700000000, -0.0108994400000000 ] - [ -0.0001378200000000, -0.0018025900000000, 0.0007335900000000 ] - [ -0.0012360400000000, 0.0051060500000000, -0.0002068700000000 ] - [ -0.0001884600000000, 0.0005998800000000, 0.0007058300000000 ] - [ -0.0047978700000000, -0.0126221100000000, 0.0022860200000000 ] - [ -0.0015624600000000, -0.0004620700000000, -0.0014176400000000 ] - [ -0.0061461800000000, 0.0126186800000000, 0.0037448200000000 ] - [ 0.0038364200000000, 0.0015690500000000, 0.0000473800000000 ] - [ 0.0002658800000000, -0.0006513500000000, 0.0006626100000000 ] - [ 0.0000472000000000, -0.0001534600000000, -0.0007762400000000 ] - [ 0.0002236100000000, 0.0020090800000000, -0.0044108500000000 ] - [ 0.0005588900000000, 0.0005233100000000, -0.0009971200000000 ] - [ 0.0036340800000000, -0.0120061900000000, 0.0020573100000000 ] - [ -0.0014673700000000, -0.0068896200000000, 0.0042453600000000 ] - [ 0.0005367200000000, 0.0048673500000000, 0.0014736500000000 ] - [ -0.0009836100000000, 0.0036681600000000, 0.0006860400000000 ] - [ -0.0005998100000000, -0.0008278000000000, 0.0009024400000000 ] - [ -0.0002069100000000, -0.0012240400000000, 0.0003208400000000 ] - [ -0.0002012500000000, 0.0011641700000000, 0.0009473800000000 ] - [ -0.0003964000000000, 0.0013073400000000, 0.0009835000000000 ] - [ -0.0001998100000000, -0.0126041600000000, -0.0046859400000000 ] - [ 0.0003399900000000, -0.0012131100000000, -0.0008284100000000 ] - [ 0.0001591000000000, 0.0049679300000000, -0.0017713100000000 ] - [ 0.0005344800000000, 0.0008265600000000, -0.0010441600000000 ] - [ -0.0022926700000000, -0.0056993500000000, -0.0008586700000000 ] - [ 0.0004733200000000, -0.0013165800000000, -0.0013478100000000 ] - [ 0.0004867500000000, 0.0026329300000000, -0.0004263800000000 ] - [ 0.0003985400000000, 0.0008007500000000, -0.0008050500000000 ] - [ -0.0028965200000000, -0.0012652400000000, -0.0024776600000000 ] - [ 0.0003170200000000, -0.0017118400000000, 0.0004643900000000 ] - [ 0.0006689200000000, 0.0016124800000000, 0.0024532500000000 ] - [ -0.0008299400000000, 0.0014875700000000, 0.0013762100000000 ] - [ -0.0028994700000000, -0.0005274900000000, 0.0025077100000000 ] - [ 0.0018217000000000, -0.0015403200000000, 0.0038289800000000 ] - [ 0.0027441600000000, 0.0015978700000000, -0.0013375800000000 ] - [ -0.0013344000000000, 0.0018486500000000, -0.0006068500000000 ] - [ 0.0003254100000000, -0.0049148700000000, 0.0004310400000000 ] - [ 0.0102851200000000, -0.0173712500000000, 0.0021235800000000 ] - [ -0.0007125500000000, 0.0036676200000000, -0.0007475200000000 ] - [ 0.0002045500000000, 0.0071163900000000, 0.0006240300000000 ] - [ 0.0004923300000000, -0.0006828500000000, -0.0007429400000000 ] - [ 0.0004258900000000, -0.0007413600000000, -0.0007390800000000 ] - [ -0.0002019100000000, 0.0017621400000000, -0.0008544500000000 ] - [ 0.0001300500000000, 0.0017921600000000, -0.0009514600000000 ] - [ 0.0025795600000000, -0.0018964600000000, 0.0023571300000000 ] - [ -0.0032281900000000, -0.0013743100000000, 0.0022335400000000 ] - [ -0.0012149900000000, 0.0014084900000000, -0.0023873400000000 ] - [ 0.0048058200000000, 0.0033926400000000, -0.0041125900000000 ] - [ 0.0003690100000000, -0.0017960400000000, -0.0009772100000000 ] - [ -0.0016239800000000, -0.0018531800000000, -0.0039902600000000 ] - [ -0.0001387300000000, 0.0007731100000000, -0.0008311500000000 ] - [ 0.0013951400000000, 0.0015472000000000, 0.0007335200000000 ]- atom: 1 displacement: [ -0.0031526286780680, 0.0000000000000000, 0.0094900438575500 ] forces: - [ 0.0215955800000000, 0.0072475300000000, -0.1495319400000000 ] - [ -0.0027529500000000, -0.0003344200000000, -0.0034769000000000 ] - [ 0.0023421500000000, -0.0025517900000000, -0.0048490400000000 ] - [ -0.0011749900000000, -0.0017785200000000, -0.0017120000000000 ] - [ -0.0029309500000000, -0.0005425800000000, 0.0127825900000000 ] - [ 0.0024833400000000, -0.0009012600000000, 0.0033431000000000 ] - [ -0.0012301500000000, -0.0012322700000000, 0.0036364900000000 ] - [ 0.0007565500000000, -0.0009417900000000, 0.0008945300000000 ] - [ -0.0027124100000000, -0.0116578300000000, 0.0108921700000000 ] - [ 0.0001636500000000, 0.0002155700000000, -0.0006981300000000 ] - [ -0.0061995100000000, 0.0177771800000000, 0.0049821700000000 ] - [ 0.0003720800000000, 0.0017210900000000, -0.0005885200000000 ] - [ -0.0073726700000000, 0.0225028200000000, 0.0093730100000000 ] - [ 0.0006308700000000, 0.0018338900000000, -0.0005567600000000 ] - [ -0.0013055600000000, -0.0104170300000000, 0.0066032200000000 ] - [ 0.0003320200000000, 0.0000412400000000, -0.0006107200000000 ] - [ -0.0055973100000000, -0.0035801500000000, -0.0060625800000000 ] - [ -0.0014351900000000, 0.0005398800000000, -0.0059172000000000 ] - [ -0.0014019300000000, 0.0006315800000000, -0.0046804500000000 ] - [ -0.0078531600000000, -0.0053399000000000, -0.0080748000000000 ] - [ 0.0007322500000000, 0.0001386700000000, 0.0050541200000000 ] - [ 0.0003650300000000, -0.0017491300000000, 0.0056158100000000 ] - [ 0.0006512300000000, -0.0018898500000000, 0.0050247000000000 ] - [ 0.0008666500000000, 0.0000455000000000, 0.0057852800000000 ] - [ 0.0232429800000000, -0.0005299100000000, 0.0106896000000000 ] - [ -0.0076970900000000, 0.0017975600000000, 0.0034535600000000 ] - [ 0.0018047300000000, 0.0011036500000000, -0.0000395200000000 ] - [ -0.0016434800000000, 0.0003041800000000, 0.0015176900000000 ] - [ -0.0070288300000000, 0.0009778100000000, 0.0020951200000000 ] - [ 0.0299647100000000, -0.0051052500000000, 0.0176171900000000 ] - [ -0.0015405300000000, 0.0008049000000000, 0.0007436700000000 ] - [ 0.0019347200000000, 0.0017286900000000, -0.0011237900000000 ] - [ 0.0066300700000000, -0.0023870600000000, -0.0074210600000000 ] - [ -0.0000028500000000, 0.0004437700000000, -0.0006820300000000 ] - [ 0.0087299200000000, -0.0035115000000000, -0.0088543800000000 ] - [ -0.0001009900000000, 0.0005753400000000, -0.0005464600000000 ] - [ -0.0015078500000000, 0.0013761900000000, 0.0007064700000000 ] - [ 0.0002848900000000, 0.0004518200000000, -0.0003843800000000 ] - [ -0.0018106100000000, 0.0017089400000000, 0.0011277600000000 ] - [ 0.0002804400000000, 0.0004373900000000, -0.0003859600000000 ] - [ -0.0028304500000000, 0.0024436100000000, -0.0026625300000000 ] - [ -0.0006015200000000, 0.0029078400000000, -0.0028453900000000 ] - [ -0.0001185900000000, 0.0004655800000000, 0.0004842000000000 ] - [ -0.0001473900000000, 0.0003088700000000, 0.0004495500000000 ] - [ -0.0007867200000000, -0.0002675100000000, 0.0017229600000000 ] - [ -0.0009644800000000, -0.0003728400000000, 0.0018375700000000 ] - [ -0.0004026400000000, 0.0002579400000000, 0.0009281000000000 ] - [ -0.0004780200000000, 0.0002911700000000, 0.0010021600000000 ] - [ -0.0095985700000000, -0.0062674700000000, 0.0140216000000000 ] - [ 0.0004623000000000, -0.0002518000000000, -0.0007159700000000 ] - [ -0.0000658500000000, -0.0004937300000000, -0.0004596100000000 ] - [ 0.0001234500000000, -0.0004981600000000, -0.0005248700000000 ] - [ -0.0112767000000000, -0.0086106000000000, 0.0113176200000000 ] - [ 0.0005171700000000, -0.0000699500000000, -0.0009619500000000 ] - [ 0.0002193800000000, -0.0002492700000000, -0.0007420100000000 ] - [ 0.0001681600000000, -0.0004549500000000, -0.0006628300000000 ] - [ 0.0017346900000000, -0.0017767800000000, -0.0006341400000000 ] - [ -0.0012053800000000, -0.0000357000000000, 0.0011118100000000 ] - [ 0.0011054000000000, 0.0000075400000000, 0.0003137800000000 ] - [ -0.0018426000000000, 0.0008455900000000, 0.0018485700000000 ] - [ -0.0017455700000000, 0.0007636300000000, 0.0019957200000000 ] - [ 0.0013002700000000, 0.0001280300000000, 0.0005453900000000 ] - [ -0.0009391300000000, -0.0002192600000000, 0.0009685500000000 ] - [ 0.0015458000000000, -0.0017768900000000, -0.0005745300000000 ] - [ -0.0085708400000000, -0.0130296800000000, 0.0185387700000000 ] - [ 0.0003841900000000, 0.0003277300000000, 0.0017908700000000 ] - [ -0.0033975400000000, -0.0014343400000000, 0.0072526000000000 ] - [ 0.0012227100000000, 0.0011249100000000, 0.0022410200000000 ] - [ 0.0015330700000000, 0.0003303100000000, -0.0059137800000000 ] - [ -0.0007629000000000, 0.0006277000000000, -0.0004185400000000 ] - [ 0.0010315000000000, 0.0016341600000000, -0.0029339400000000 ] - [ -0.0006534700000000, 0.0006140200000000, -0.0002046900000000 ] - [ 0.0080146100000000, 0.0027603800000000, -0.0094745300000000 ] - [ -0.0036644400000000, 0.0007394200000000, -0.0013023800000000 ] - [ 0.0018048300000000, -0.0039882400000000, -0.0017891000000000 ] - [ -0.0005432400000000, -0.0006990800000000, 0.0002400300000000 ] - [ -0.0032482900000000, 0.0088744500000000, 0.0433351400000000 ] - [ 0.0008884400000000, -0.0012087000000000, 0.0019849500000000 ] - [ -0.0014582600000000, 0.0018334500000000, 0.0023295900000000 ] - [ 0.0001849400000000, -0.0002752400000000, 0.0014154000000000 ] - [ -0.0035949100000000, -0.0018386000000000, 0.0101981400000000 ] - [ 0.0008047600000000, 0.0001689800000000, -0.0000122500000000 ] - [ -0.0049709300000000, -0.0006342100000000, 0.0070849500000000 ] - [ 0.0022857600000000, 0.0006308500000000, 0.0004445900000000 ] - [ 0.0020846700000000, -0.0007037600000000, -0.0051287300000000 ] - [ -0.0003031800000000, 0.0001428700000000, -0.0020072500000000 ] - [ 0.0016629100000000, 0.0006822000000000, -0.0048116100000000 ] - [ -0.0002575700000000, 0.0001847900000000, -0.0018962400000000 ] - [ -0.0075751500000000, 0.0015298800000000, 0.0112994600000000 ] - [ 0.0015143400000000, -0.0019273300000000, 0.0040266100000000 ] - [ -0.0005190300000000, 0.0012534000000000, 0.0024586500000000 ] - [ -0.0001353900000000, 0.0005518800000000, 0.0016973600000000 ] - [ 0.0007048900000000, 0.0000825400000000, -0.0019180700000000 ] - [ -0.0016765100000000, 0.0003243300000000, -0.0025585600000000 ] - [ 0.0001100300000000, -0.0000436100000000, -0.0002808700000000 ] - [ -0.0006044800000000, 0.0004468600000000, 0.0000513000000000 ] - [ -0.0008847700000000, 0.0024616600000000, 0.0122221800000000 ] - [ 0.0012180300000000, -0.0005313700000000, -0.0002399300000000 ] - [ -0.0006408600000000, 0.0019790900000000, -0.0003869400000000 ] - [ 0.0007189100000000, 0.0001043800000000, -0.0006344300000000 ] - [ 0.0095383900000000, 0.0055362700000000, -0.0107833100000000 ] - [ -0.0036105100000000, 0.0005984700000000, -0.0025906300000000 ] - [ 0.0023731200000000, -0.0037675200000000, -0.0025273600000000 ] - [ -0.0000874600000000, -0.0003986700000000, -0.0012030000000000 ] - [ -0.0035859500000000, 0.0031691800000000, -0.0022869200000000 ] - [ 0.0010732900000000, 0.0003475600000000, -0.0006049000000000 ] - [ -0.0023498200000000, -0.0024208000000000, -0.0002430000000000 ] - [ 0.0010317600000000, -0.0006591000000000, -0.0011003500000000 ] - [ 0.0039916600000000, -0.0022972600000000, 0.0009620800000000 ] - [ -0.0040532000000000, -0.0028352600000000, 0.0031518700000000 ] - [ 0.0016706000000000, 0.0009033700000000, 0.0009395000000000 ] - [ -0.0017917800000000, 0.0004305300000000, 0.0026778200000000 ] - [ 0.0025202300000000, -0.0004237800000000, 0.0017868100000000 ] - [ -0.0061324700000000, 0.0028375500000000, 0.0151034600000000 ] - [ 0.0005109300000000, 0.0006843200000000, 0.0001119400000000 ] - [ -0.0004021700000000, 0.0027504200000000, 0.0019608400000000 ] - [ -0.0016650700000000, 0.0002620900000000, -0.0047549500000000 ] - [ 0.0014587000000000, -0.0001600200000000, -0.0044558600000000 ] - [ -0.0002899700000000, 0.0008774000000000, -0.0018262900000000 ] - [ 0.0007786800000000, -0.0001362900000000, -0.0027797600000000 ] - [ -0.0027297900000000, -0.0032402700000000, 0.0019770300000000 ] - [ 0.0045509000000000, -0.0034269200000000, -0.0002011300000000 ] - [ -0.0012280300000000, -0.0000877100000000, 0.0010767300000000 ] - [ 0.0031700800000000, 0.0016387000000000, -0.0011894100000000 ] - [ 0.0012734700000000, 0.0003518500000000, -0.0025534500000000 ] - [ -0.0020245900000000, 0.0042500400000000, -0.0048267100000000 ] - [ 0.0012336100000000, -0.0009789500000000, -0.0029288500000000 ] - [ -0.0029693100000000, -0.0039311000000000, -0.0030973600000000 ]- atom: 1 displacement: [ 0.0031526286780680, 0.0000000000000000, -0.0094900438575500 ] forces: - [ -0.0220071600000000, -0.0103063500000000, 0.1468407500000000 ] - [ 0.0024401400000000, -0.0017017000000000, 0.0023861900000000 ] - [ -0.0026543900000000, 0.0005176400000000, 0.0037608800000000 ] - [ 0.0008594700000000, -0.0002615600000000, 0.0006148500000000 ] - [ 0.0026087600000000, -0.0014896700000000, -0.0138720300000000 ] - [ -0.0027995100000000, -0.0011391700000000, -0.0044311100000000 ] - [ 0.0009152300000000, -0.0007876500000000, -0.0047237300000000 ] - [ -0.0010734400000000, -0.0010971600000000, -0.0019844800000000 ] - [ 0.0024219000000000, 0.0138190100000000, -0.0119774900000000 ] - [ -0.0004645000000000, 0.0018201500000000, -0.0003794500000000 ] - [ 0.0058945000000000, -0.0158269200000000, -0.0060893100000000 ] - [ -0.0006691200000000, 0.0003140900000000, -0.0004946200000000 ] - [ 0.0070380800000000, -0.0203369400000000, -0.0104137400000000 ] - [ -0.0009513900000000, 0.0002025000000000, -0.0005545100000000 ] - [ 0.0009960000000000, 0.0123518200000000, -0.0077201600000000 ] - [ -0.0006480200000000, 0.0020009000000000, -0.0004969600000000 ] - [ 0.0059660500000000, 0.0015764200000000, 0.0071471600000000 ] - [ 0.0017002400000000, -0.0025027700000000, 0.0070609700000000 ] - [ 0.0017524600000000, -0.0027088000000000, 0.0057363500000000 ] - [ 0.0081308100000000, 0.0032831100000000, 0.0091739600000000 ] - [ -0.0004212100000000, -0.0021718000000000, -0.0039626400000000 ] - [ -0.0000447300000000, -0.0003092100000000, -0.0045265800000000 ] - [ -0.0003417100000000, -0.0001327300000000, -0.0039377600000000 ] - [ -0.0005375400000000, -0.0020799400000000, -0.0046864300000000 ] - [ -0.0230494300000000, 0.0025532100000000, -0.0095719200000000 ] - [ 0.0080667900000000, 0.0002327900000000, -0.0023360300000000 ] - [ -0.0014967600000000, 0.0009263800000000, 0.0011471200000000 ] - [ 0.0019465500000000, 0.0017187700000000, -0.0004078800000000 ] - [ 0.0072790100000000, 0.0010467000000000, -0.0010232500000000 ] - [ -0.0293995600000000, 0.0071114300000000, -0.0164585100000000 ] - [ 0.0018542600000000, 0.0012303100000000, 0.0003405900000000 ] - [ -0.0016195700000000, 0.0003170200000000, 0.0021960800000000 ] - [ -0.0063433000000000, 0.0033672600000000, 0.0062934100000000 ] - [ 0.0002869800000000, 0.0004595500000000, -0.0004442000000000 ] - [ -0.0084160200000000, 0.0043612200000000, 0.0076969300000000 ] - [ 0.0003857800000000, 0.0003274300000000, -0.0005821200000000 ] - [ 0.0017950000000000, -0.0004769800000000, -0.0018350900000000 ] - [ 0.0000025800000000, 0.0004486600000000, -0.0007457600000000 ] - [ 0.0020944400000000, -0.0008037200000000, -0.0022574800000000 ] - [ 0.0000045900000000, 0.0004653400000000, -0.0007429300000000 ] - [ 0.0026162800000000, -0.0015262500000000, 0.0037569400000000 ] - [ 0.0002586800000000, -0.0020489800000000, 0.0040280100000000 ] - [ -0.0001655300000000, 0.0004372600000000, 0.0006434800000000 ] - [ -0.0001409500000000, 0.0005924200000000, 0.0006817400000000 ] - [ 0.0004944400000000, 0.0011638500000000, -0.0005904300000000 ] - [ 0.0006830500000000, 0.0012775900000000, -0.0007093800000000 ] - [ 0.0001163000000000, 0.0006443500000000, 0.0002017900000000 ] - [ 0.0001937000000000, 0.0006121000000000, 0.0001263700000000 ] - [ 0.0099630700000000, 0.0053903800000000, -0.0153608100000000 ] - [ -0.0001760100000000, -0.0006503500000000, -0.0004122800000000 ] - [ 0.0003475500000000, -0.0004096500000000, -0.0006664100000000 ] - [ 0.0001619200000000, -0.0004047200000000, -0.0006032500000000 ] - [ 0.0114858800000000, 0.0076691500000000, -0.0123158600000000 ] - [ -0.0002330200000000, -0.0008314800000000, -0.0001698700000000 ] - [ 0.0000713700000000, -0.0006501500000000, -0.0003918100000000 ] - [ 0.0001192000000000, -0.0004453800000000, -0.0004686500000000 ] - [ -0.0020310500000000, 0.0008806200000000, 0.0017788800000000 ] - [ 0.0009199800000000, -0.0008639600000000, 0.0000204100000000 ] - [ -0.0013971900000000, -0.0009073200000000, 0.0008192700000000 ] - [ 0.0015645600000000, -0.0017538700000000, -0.0007250400000000 ] - [ 0.0014521600000000, -0.0016592000000000, -0.0008574800000000 ] - [ -0.0015769700000000, -0.0010317600000000, 0.0005819900000000 ] - [ 0.0006533500000000, -0.0006875000000000, 0.0001581400000000 ] - [ -0.0018206000000000, 0.0008687400000000, 0.0016895700000000 ] - [ 0.0084701800000000, 0.0146725800000000, -0.0169203500000000 ] - [ -0.0006168800000000, 0.0008077500000000, -0.0001835300000000 ] - [ 0.0031734500000000, 0.0025571700000000, -0.0056776100000000 ] - [ -0.0014577000000000, 0.0000063900000000, -0.0006357400000000 ] - [ -0.0017697500000000, 0.0007922200000000, 0.0075215900000000 ] - [ 0.0005380100000000, 0.0005080100000000, 0.0020339200000000 ] - [ -0.0012518400000000, -0.0004998500000000, 0.0045499900000000 ] - [ 0.0004281400000000, 0.0005224900000000, 0.0018194000000000 ] - [ -0.0082772100000000, -0.0039305600000000, 0.0111416300000000 ] - [ 0.0034484300000000, -0.0018770700000000, 0.0029077000000000 ] - [ -0.0020263600000000, 0.0028696700000000, 0.0033885700000000 ] - [ 0.0003155200000000, -0.0004357900000000, 0.0013671600000000 ] - [ 0.0030231400000000, -0.0088353100000000, -0.0383906600000000 ] - [ -0.0011044700000000, 0.0000736600000000, -0.0003637500000000 ] - [ 0.0012306500000000, -0.0029623500000000, -0.0007050400000000 ] - [ -0.0004107600000000, -0.0008590800000000, 0.0002012900000000 ] - [ 0.0042775700000000, 0.0020582800000000, -0.0119993900000000 ] - [ -0.0000647000000000, 0.0002072100000000, -0.0018673400000000 ] - [ 0.0056825200000000, 0.0010080500000000, -0.0089195200000000 ] - [ -0.0015449200000000, -0.0002501000000000, -0.0023181900000000 ] - [ -0.0013408200000000, 0.0010874000000000, 0.0032356300000000 ] - [ 0.0010270200000000, 0.0002353800000000, 0.0001226700000000 ] - [ -0.0009284800000000, -0.0003105300000000, 0.0029252400000000 ] - [ 0.0009831500000000, 0.0001922800000000, 0.0000135700000000 ] - [ 0.0070590800000000, -0.0011758800000000, -0.0094244200000000 ] - [ -0.0022256600000000, 0.0023267700000000, -0.0021919900000000 ] - [ -0.0002158500000000, -0.0008828800000000, -0.0005810900000000 ] - [ -0.0005897600000000, -0.0001860600000000, 0.0001768800000000 ] - [ -0.0014238700000000, 0.0002933100000000, 0.0038007900000000 ] - [ 0.0009443300000000, 0.0000543500000000, 0.0044500100000000 ] - [ -0.0008397500000000, 0.0004209100000000, 0.0021652500000000 ] - [ -0.0001284600000000, -0.0000658700000000, 0.0018339800000000 ] - [ 0.0015149100000000, -0.0035263500000000, -0.0159228600000000 ] - [ -0.0004958600000000, 0.0001561100000000, -0.0016502200000000 ] - [ 0.0013812300000000, -0.0023566100000000, -0.0015099500000000 ] - [ 0.0000114300000000, -0.0004814800000000, -0.0012529100000000 ] - [ -0.0087581200000000, -0.0058745300000000, 0.0088425800000000 ] - [ 0.0043279600000000, -0.0009704300000000, 0.0007111500000000 ] - [ -0.0016360100000000, 0.0033792500000000, 0.0006528200000000 ] - [ 0.0008183300000000, 0.0000173600000000, -0.0006732500000000 ] - [ 0.0028787300000000, -0.0035663900000000, 0.0041753900000000 ] - [ -0.0018173800000000, -0.0007297200000000, 0.0024850400000000 ] - [ 0.0016222900000000, 0.0020459500000000, 0.0021223600000000 ] - [ -0.0017746700000000, 0.0002887800000000, 0.0029817900000000 ] - [ -0.0046980900000000, 0.0018991900000000, 0.0009260000000000 ] - [ 0.0033138700000000, 0.0024577300000000, -0.0012567600000000 ] - [ -0.0024075200000000, -0.0012753300000000, 0.0009573600000000 ] - [ 0.0010556400000000, -0.0008065900000000, -0.0007776000000000 ] - [ -0.0023107700000000, 0.0015484200000000, -0.0033577600000000 ] - [ 0.0061152500000000, -0.0015747600000000, -0.0167621200000000 ] - [ -0.0002897300000000, 0.0004592100000000, -0.0017120800000000 ] - [ 0.0006286200000000, -0.0016070000000000, -0.0035598800000000 ] - [ 0.0018928400000000, 0.0008718200000000, 0.0031313300000000 ] - [ -0.0012435600000000, 0.0013023500000000, 0.0028425200000000 ] - [ 0.0005198000000000, 0.0002525600000000, 0.0002105800000000 ] - [ -0.0005530100000000, 0.0012695700000000, 0.0011626800000000 ] - [ 0.0029490400000000, 0.0021059400000000, -0.0036065100000000 ] - [ -0.0043489000000000, 0.0023273800000000, -0.0014287400000000 ] - [ 0.0014525600000000, -0.0010401600000000, -0.0026990300000000 ] - [ -0.0029537700000000, -0.0027710100000000, -0.0004329000000000 ] - [ -0.0010448100000000, -0.0014732900000000, 0.0009509400000000 ] - [ 0.0022230000000000, -0.0053547900000000, 0.0032150700000000 ] - [ -0.0010006300000000, -0.0001627900000000, 0.0013205500000000 ] - [ 0.0031809800000000, 0.0027825600000000, 0.0014833900000000 ]- atom: 33 displacement: [ 0.0099999653892828, 0.0000000000000000, 0.0000263099438588 ] forces: - [ -0.0097041900000000, -0.0071455700000000, 0.0031574000000000 ] - [ 0.0018097500000000, -0.0010135200000000, -0.0000431700000000 ] - [ -0.0096228200000000, -0.0088327100000000, 0.0053999500000000 ] - [ 0.0018708400000000, -0.0009010600000000, -0.0001305000000000 ] - [ -0.0002399100000000, -0.0009089600000000, -0.0023221900000000 ] - [ 0.0000083600000000, -0.0011145300000000, -0.0003408000000000 ] - [ -0.0000936300000000, -0.0008752100000000, -0.0025923500000000 ] - [ -0.0000183500000000, -0.0010670100000000, -0.0003543300000000 ] - [ -0.0003578700000000, -0.0002333000000000, -0.0005434900000000 ] - [ 0.0003586700000000, 0.0007621100000000, -0.0003500200000000 ] - [ -0.0020418400000000, 0.0055482100000000, -0.0132209900000000 ] - [ 0.0013932200000000, 0.0014422200000000, 0.0003618400000000 ] - [ -0.0002614400000000, -0.0004565900000000, -0.0008015200000000 ] - [ 0.0003078700000000, 0.0007650600000000, -0.0004166100000000 ] - [ -0.0035179700000000, 0.0059800900000000, -0.0120384100000000 ] - [ 0.0011485000000000, 0.0012979400000000, 0.0002237200000000 ] - [ 0.0178929200000000, 0.0011501800000000, 0.0036131900000000 ] - [ 0.0145656000000000, 0.0038804900000000, 0.0048691100000000 ] - [ 0.0001667500000000, -0.0018520100000000, 0.0005716700000000 ] - [ 0.0001198500000000, -0.0021362100000000, 0.0005260000000000 ] - [ -0.0002895600000000, -0.0006823000000000, -0.0002866200000000 ] - [ -0.0000766000000000, -0.0008505400000000, -0.0004114500000000 ] - [ 0.0000831600000000, -0.0012778900000000, 0.0002451300000000 ] - [ 0.0001790400000000, -0.0013400500000000, 0.0001990200000000 ] - [ -0.0003587800000000, -0.0000204100000000, 0.0023699100000000 ] - [ 0.0009635900000000, 0.0023920500000000, -0.0003033200000000 ] - [ -0.0013988400000000, 0.0012448500000000, 0.0013459300000000 ] - [ 0.0021370700000000, -0.0002422500000000, -0.0005948300000000 ] - [ 0.0018505300000000, 0.0001693600000000, -0.0005884600000000 ] - [ -0.0016274000000000, 0.0012801300000000, 0.0014745000000000 ] - [ 0.0007624200000000, 0.0018902400000000, -0.0000912900000000 ] - [ -0.0003741800000000, 0.0004656900000000, 0.0021516200000000 ] - [ -0.1136273600000000, 0.0598069500000000, 0.0542289300000000 ] - [ 0.0009299600000000, -0.0000203900000000, -0.0009885500000000 ] - [ 0.0002948600000000, 0.0000273800000000, -0.0006476800000000 ] - [ 0.0003734900000000, 0.0003231600000000, -0.0006891200000000 ] - [ 0.0006898000000000, 0.0000670600000000, -0.0010628300000000 ] - [ 0.0000884800000000, 0.0005270900000000, -0.0004903300000000 ] - [ 0.0003102000000000, 0.0003159200000000, -0.0006955800000000 ] - [ 0.0001998700000000, 0.0003938500000000, -0.0005913200000000 ] - [ 0.0004476300000000, -0.0000994100000000, 0.0008306900000000 ] - [ 0.0002736500000000, 0.0008546000000000, 0.0002153300000000 ] - [ 0.0004371200000000, 0.0007126800000000, -0.0001394800000000 ] - [ 0.0002739700000000, -0.0001777000000000, 0.0009874800000000 ] - [ -0.0001438400000000, 0.0005063200000000, 0.0005210600000000 ] - [ -0.0000599500000000, 0.0005002500000000, 0.0004551800000000 ] - [ -0.0001435400000000, 0.0004440400000000, 0.0005103300000000 ] - [ -0.0000584600000000, 0.0005430300000000, 0.0004526300000000 ] - [ -0.0000895500000000, -0.0005344700000000, -0.0004997700000000 ] - [ 0.0003269900000000, -0.0004189700000000, -0.0006151200000000 ] - [ -0.0001429200000000, -0.0011979400000000, -0.0011726300000000 ] - [ 0.0003107800000000, -0.0003088900000000, -0.0006165200000000 ] - [ -0.0000882100000000, -0.0013170900000000, -0.0013836600000000 ] - [ 0.0003268400000000, -0.0003400800000000, -0.0006062200000000 ] - [ -0.0001438000000000, -0.0005273500000000, -0.0004295600000000 ] - [ 0.0003124900000000, -0.0004105500000000, -0.0005928100000000 ] - [ -0.0002655200000000, -0.0005139500000000, 0.0006479500000000 ] - [ 0.0000608200000000, -0.0005898600000000, 0.0004129200000000 ] - [ -0.0010156300000000, 0.0003689700000000, 0.0015718100000000 ] - [ 0.0007938500000000, -0.0010811500000000, -0.0000974400000000 ] - [ 0.0000468200000000, -0.0005637600000000, 0.0004170300000000 ] - [ -0.0002666700000000, -0.0005430200000000, 0.0006140700000000 ] - [ 0.0006179800000000, -0.0010500400000000, 0.0000552300000000 ] - [ -0.0008239300000000, 0.0002084000000000, 0.0013798300000000 ] - [ 0.0010300300000000, 0.0029719000000000, 0.0000259000000000 ] - [ -0.0005338100000000, 0.0007953400000000, 0.0006784500000000 ] - [ -0.0068004600000000, 0.0167460200000000, 0.0152728000000000 ] - [ -0.0024803200000000, -0.0003396000000000, 0.0001824800000000 ] - [ -0.0000428600000000, 0.0008361500000000, 0.0012524400000000 ] - [ -0.0001973000000000, 0.0006568300000000, 0.0008053700000000 ] - [ -0.0003240200000000, -0.0003536600000000, 0.0038034800000000 ] - [ -0.0001727500000000, 0.0005007700000000, 0.0006743600000000 ] - [ 0.0002139300000000, -0.0004203400000000, 0.0012999200000000 ] - [ -0.0004231000000000, -0.0003776700000000, 0.0006525100000000 ] - [ -0.0010861500000000, 0.0012785500000000, 0.0039368200000000 ] - [ -0.0001210700000000, -0.0008927500000000, 0.0006070700000000 ] - [ 0.0014220400000000, 0.0018382500000000, 0.0021547900000000 ] - [ -0.0008066500000000, -0.0003084300000000, 0.0007705100000000 ] - [ 0.0026740100000000, -0.0030811500000000, -0.0010897300000000 ] - [ -0.0007500700000000, -0.0005427900000000, 0.0006728400000000 ] - [ 0.1122156100000000, -0.0727857000000000, -0.0642201900000000 ] - [ -0.0020671100000000, -0.0003192900000000, -0.0014248500000000 ] - [ 0.0013731600000000, 0.0020643000000000, -0.0014435500000000 ] - [ -0.0000977800000000, 0.0003638100000000, -0.0010251200000000 ] - [ 0.0003003100000000, -0.0004092000000000, 0.0014174600000000 ] - [ 0.0002944100000000, 0.0001274400000000, -0.0010753600000000 ] - [ 0.0003749600000000, 0.0004775200000000, -0.0006239000000000 ] - [ 0.0002486400000000, 0.0002639400000000, -0.0009463000000000 ] - [ -0.0008097100000000, 0.0018643000000000, 0.0000416900000000 ] - [ -0.0011431500000000, -0.0000503800000000, 0.0010212600000000 ] - [ -0.0001136500000000, -0.0032413300000000, -0.0001214000000000 ] - [ -0.0029341900000000, 0.0015797400000000, 0.0006339200000000 ] - [ -0.0004212100000000, 0.0003387000000000, 0.0013916000000000 ] - [ -0.0004477600000000, 0.0002050100000000, 0.0009595400000000 ] - [ -0.0002509800000000, 0.0001255100000000, 0.0014118700000000 ] - [ -0.0003893300000000, 0.0000349800000000, 0.0008385700000000 ] - [ 0.0025823600000000, -0.0017611300000000, -0.0020408700000000 ] - [ -0.0003366600000000, -0.0001641200000000, -0.0010425600000000 ] - [ 0.0015437700000000, 0.0016119900000000, 0.0000501500000000 ] - [ -0.0002963300000000, -0.0000871000000000, -0.0009885000000000 ] - [ -0.0003010000000000, 0.0010612300000000, 0.0017884300000000 ] - [ 0.0002695600000000, -0.0003730500000000, -0.0010985200000000 ] - [ 0.0006565700000000, 0.0000820600000000, -0.0005998600000000 ] - [ 0.0001347600000000, -0.0000899300000000, -0.0010531300000000 ] - [ 0.0000240900000000, 0.0001857200000000, 0.0008683300000000 ] - [ -0.0007881600000000, -0.0003286000000000, 0.0011605000000000 ] - [ 0.0017013300000000, -0.0005835000000000, 0.0012452800000000 ] - [ -0.0015911000000000, -0.0000525600000000, 0.0015643400000000 ] - [ -0.0004730200000000, 0.0003021500000000, 0.0010508600000000 ] - [ -0.0002696400000000, -0.0000201800000000, 0.0006381600000000 ] - [ -0.0020365300000000, -0.0010662600000000, 0.0024502000000000 ] - [ -0.0008229000000000, -0.0002763600000000, -0.0010888600000000 ] - [ -0.0024233500000000, 0.0022692300000000, -0.0005920200000000 ] - [ 0.0013061500000000, -0.0035343900000000, -0.0025677900000000 ] - [ -0.0007408600000000, 0.0004275400000000, -0.0006266700000000 ] - [ -0.0005620900000000, 0.0023212500000000, -0.0021198100000000 ] - [ 0.0001961200000000, 0.0004075300000000, -0.0010839900000000 ] - [ 0.0001091000000000, 0.0005253900000000, -0.0001124500000000 ] - [ 0.0001711600000000, 0.0006134600000000, -0.0008408900000000 ] - [ -0.0001149100000000, 0.0008607800000000, -0.0001573300000000 ] - [ -0.0010750400000000, -0.0004030200000000, -0.0036786400000000 ] - [ -0.0022734100000000, -0.0026252800000000, 0.0011387000000000 ] - [ 0.0001521900000000, -0.0004454600000000, -0.0011718000000000 ] - [ 0.0001204000000000, 0.0001483800000000, -0.0007457000000000 ] - [ -0.0008757500000000, -0.0006745000000000, -0.0001831800000000 ] - [ 0.0020589200000000, -0.0007269000000000, -0.0003580700000000 ] - [ -0.0001835200000000, -0.0006776000000000, -0.0005558600000000 ] - [ 0.0005231400000000, -0.0000971000000000, -0.0008441600000000 ]- atom: 33 displacement: [ -0.0099999653892828, 0.0000000000000000, -0.0000263099438588 ] forces: - [ 0.0092459900000000, 0.0048570500000000, -0.0041842200000000 ] - [ -0.0020964300000000, -0.0010230800000000, -0.0010366800000000 ] - [ 0.0092083800000000, 0.0066881700000000, -0.0063696400000000 ] - [ -0.0021699700000000, -0.0011409800000000, -0.0009611300000000 ] - [ -0.0000867900000000, -0.0011226000000000, 0.0012010300000000 ] - [ -0.0003271200000000, -0.0009277100000000, -0.0007517500000000 ] - [ -0.0002207100000000, -0.0011449500000000, 0.0014710700000000 ] - [ -0.0003030100000000, -0.0009754200000000, -0.0007412300000000 ] - [ 0.0000577200000000, 0.0022457000000000, -0.0005592900000000 ] - [ -0.0006643900000000, 0.0012681400000000, -0.0007410300000000 ] - [ 0.0017062900000000, -0.0034318900000000, 0.0119490300000000 ] - [ -0.0016955500000000, 0.0006023700000000, -0.0014527700000000 ] - [ -0.0000600600000000, 0.0024686300000000, -0.0002997800000000 ] - [ -0.0006186500000000, 0.0012639900000000, -0.0006846500000000 ] - [ 0.0031965000000000, -0.0038446300000000, 0.0107248400000000 ] - [ -0.0014456700000000, 0.0007555200000000, -0.0013102900000000 ] - [ -0.0175831100000000, -0.0030691400000000, -0.0024131400000000 ] - [ -0.0140265200000000, -0.0058260700000000, -0.0037045400000000 ] - [ 0.0001529400000000, -0.0002116400000000, 0.0005191500000000 ] - [ 0.0002065400000000, 0.0000882700000000, 0.0005627700000000 ] - [ 0.0006052200000000, -0.0013423000000000, 0.0013566300000000 ] - [ 0.0003874900000000, -0.0011956700000000, 0.0014734900000000 ] - [ 0.0002376700000000, -0.0007627400000000, 0.0008424600000000 ] - [ 0.0001406400000000, -0.0007071600000000, 0.0008925700000000 ] - [ 0.0006726000000000, 0.0020508000000000, -0.0012471200000000 ] - [ -0.0006470500000000, -0.0003361100000000, 0.0014004000000000 ] - [ 0.0016849100000000, 0.0007755600000000, -0.0002640000000000 ] - [ -0.0018071700000000, 0.0022517200000000, 0.0016795300000000 ] - [ -0.0015077300000000, 0.0018422200000000, 0.0016580800000000 ] - [ 0.0019188300000000, 0.0007451600000000, -0.0003783500000000 ] - [ -0.0004341300000000, 0.0001562200000000, 0.0011878200000000 ] - [ 0.0006773300000000, 0.0015741400000000, -0.0010394500000000 ] - [ 0.1182877400000000, -0.0651438800000000, -0.0608755700000000 ] - [ -0.0006373100000000, 0.0009191500000000, -0.0001431900000000 ] - [ -0.0000020200000000, 0.0008648100000000, -0.0004864300000000 ] - [ -0.0000857400000000, 0.0005774000000000, -0.0004409900000000 ] - [ -0.0003956300000000, 0.0008294700000000, -0.0000739800000000 ] - [ 0.0001975700000000, 0.0003749200000000, -0.0006395400000000 ] - [ -0.0000195100000000, 0.0005822700000000, -0.0004375500000000 ] - [ 0.0000870000000000, 0.0005070500000000, -0.0005388300000000 ] - [ -0.0007190000000000, 0.0009894300000000, 0.0003053400000000 ] - [ -0.0005602600000000, 0.0000480600000000, 0.0009151800000000 ] - [ -0.0007347700000000, 0.0001841100000000, 0.0012817700000000 ] - [ -0.0005557200000000, 0.0010708100000000, 0.0001488200000000 ] - [ -0.0001415400000000, 0.0003968600000000, 0.0006073700000000 ] - [ -0.0002266700000000, 0.0004007300000000, 0.0006739100000000 ] - [ -0.0001413700000000, 0.0004586800000000, 0.0006171600000000 ] - [ -0.0002255700000000, 0.0003611100000000, 0.0006745200000000 ] - [ 0.0003686300000000, -0.0003687400000000, -0.0006291300000000 ] - [ -0.0000391300000000, -0.0004818500000000, -0.0005153600000000 ] - [ 0.0004276300000000, 0.0002859000000000, 0.0000306100000000 ] - [ -0.0000246000000000, -0.0005928100000000, -0.0005129700000000 ] - [ 0.0003654900000000, 0.0004024600000000, 0.0002468800000000 ] - [ -0.0000392400000000, -0.0005608700000000, -0.0005233500000000 ] - [ 0.0004308000000000, -0.0003738700000000, -0.0006997100000000 ] - [ -0.0000231600000000, -0.0004898700000000, -0.0005381000000000 ] - [ -0.0000203500000000, -0.0003906800000000, 0.0004819100000000 ] - [ -0.0003423900000000, -0.0003160400000000, 0.0007132400000000 ] - [ 0.0007191900000000, -0.0012611800000000, -0.0004367300000000 ] - [ -0.0010681900000000, 0.0001720900000000, 0.0012187100000000 ] - [ -0.0003289200000000, -0.0003412100000000, 0.0007098800000000 ] - [ -0.0000208300000000, -0.0003607500000000, 0.0005159800000000 ] - [ -0.0008937000000000, 0.0001429000000000, 0.0010662400000000 ] - [ 0.0005244800000000, -0.0010989200000000, -0.0002401700000000 ] - [ -0.0012425500000000, -0.0017918300000000, 0.0015722400000000 ] - [ 0.0003030600000000, 0.0003461300000000, 0.0009297000000000 ] - [ 0.0065056400000000, -0.0151617800000000, -0.0132541100000000 ] - [ 0.0022261200000000, 0.0014675200000000, 0.0014257200000000 ] - [ -0.0001835200000000, 0.0003032000000000, 0.0003638200000000 ] - [ -0.0000339600000000, 0.0004815700000000, 0.0008087900000000 ] - [ 0.0000972100000000, 0.0014666700000000, -0.0021489000000000 ] - [ -0.0000560500000000, 0.0006329300000000, 0.0009386100000000 ] - [ -0.0004323300000000, -0.0007071700000000, 0.0003169500000000 ] - [ 0.0001932500000000, -0.0007531500000000, 0.0009556300000000 ] - [ 0.0008475000000000, -0.0023840200000000, -0.0022833500000000 ] - [ -0.0001037600000000, -0.0002458000000000, 0.0010075300000000 ] - [ -0.0016340900000000, -0.0029497500000000, -0.0005225700000000 ] - [ 0.0005692900000000, -0.0008195700000000, 0.0008415500000000 ] - [ -0.0028738000000000, 0.0018937700000000, 0.0026703100000000 ] - [ 0.0005136900000000, -0.0005944300000000, 0.0009351000000000 ] - [ -0.1157627600000000, 0.0789635000000000, 0.0674795700000000 ] - [ 0.0027637700000000, 0.0006839800000000, -0.0004678900000000 ] - [ -0.0006383900000000, -0.0016529400000000, -0.0004415600000000 ] - [ 0.0008253300000000, 0.0000187600000000, -0.0008572200000000 ] - [ 0.0004320300000000, 0.0007733300000000, -0.0032683500000000 ] - [ 0.0004335700000000, 0.0002481900000000, -0.0008040600000000 ] - [ 0.0003554400000000, -0.0000926500000000, -0.0012547200000000 ] - [ 0.0004780500000000, 0.0001165300000000, -0.0009325000000000 ] - [ 0.0000632700000000, -0.0014509100000000, 0.0018181900000000 ] - [ 0.0004051600000000, 0.0004287400000000, 0.0008574200000000 ] - [ -0.0005818100000000, 0.0036228600000000, 0.0019929100000000 ] - [ 0.0021734800000000, -0.0011858200000000, 0.0012456900000000 ] - [ -0.0003135800000000, 0.0000411200000000, 0.0004985700000000 ] - [ -0.0002786900000000, 0.0001757300000000, 0.0009221000000000 ] - [ -0.0004797400000000, 0.0002498500000000, 0.0004785000000000 ] - [ -0.0003381700000000, 0.0003393100000000, 0.0010436000000000 ] - [ -0.0018230400000000, 0.0013673800000000, 0.0001280100000000 ] - [ 0.0010597500000000, -0.0002153300000000, -0.0008435100000000 ] - [ -0.0007950700000000, -0.0019525000000000, -0.0019184000000000 ] - [ 0.0010196500000000, -0.0002867600000000, -0.0008956900000000 ] - [ 0.0010255800000000, -0.0014154600000000, -0.0036236400000000 ] - [ 0.0004626200000000, -0.0000059000000000, -0.0007833900000000 ] - [ 0.0000767300000000, -0.0004566400000000, -0.0012748500000000 ] - [ 0.0005917100000000, -0.0002884900000000, -0.0008269200000000 ] - [ -0.0007523100000000, -0.0005550500000000, 0.0010149900000000 ] - [ 0.0000469200000000, -0.0000473000000000, 0.0007297200000000 ] - [ -0.0024126700000000, 0.0001995200000000, 0.0006497700000000 ] - [ 0.0008459500000000, -0.0003246500000000, 0.0003283700000000 ] - [ -0.0002593200000000, -0.0006697400000000, 0.0008317100000000 ] - [ -0.0004560800000000, -0.0003526700000000, 0.0012364700000000 ] - [ 0.0012697100000000, 0.0006546700000000, -0.0005508300000000 ] - [ 0.0000886800000000, -0.0001018100000000, 0.0029438700000000 ] - [ 0.0025931500000000, -0.0011204900000000, -0.0010281400000000 ] - [ -0.0010264700000000, 0.0046291700000000, 0.0009403500000000 ] - [ 0.0009717000000000, 0.0007155700000000, -0.0009942100000000 ] - [ 0.0007754500000000, -0.0011638700000000, 0.0004883800000000 ] - [ 0.0000308400000000, 0.0007208300000000, -0.0005290900000000 ] - [ 0.0001233300000000, 0.0006119500000000, -0.0014910500000000 ] - [ 0.0000585600000000, 0.0005263100000000, -0.0007642100000000 ] - [ 0.0003405000000000, 0.0002810800000000, -0.0014467300000000 ] - [ 0.0013015400000000, -0.0007406700000000, 0.0020493800000000 ] - [ 0.0024691900000000, 0.0014667200000000, -0.0027258200000000 ] - [ 0.0000750900000000, -0.0006751800000000, -0.0004401300000000 ] - [ 0.0000988300000000, -0.0012656500000000, -0.0008608600000000 ] - [ 0.0010848400000000, -0.0004600100000000, -0.0014125100000000 ] - [ -0.0018040100000000, -0.0004040500000000, -0.0012324600000000 ] - [ 0.0004062600000000, -0.0004573800000000, -0.0010514100000000 ] - [ -0.0002881300000000, -0.0010366200000000, -0.0007701800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0040748100000000, 0.0170572900000000, -0.0021318400000000 ] - [ -0.0011537500000000, -0.0009947000000000, -0.0008848500000000 ] - [ 0.0023410300000000, 0.0145705500000000, -0.0038326800000000 ] - [ -0.0012670900000000, -0.0013228100000000, -0.0007887900000000 ] - [ -0.0001637300000000, -0.0011308500000000, 0.0004160400000000 ] - [ -0.0001740500000000, -0.0009139100000000, -0.0005488000000000 ] - [ -0.0002373800000000, -0.0011863500000000, 0.0007445100000000 ] - [ -0.0001827300000000, -0.0010247600000000, -0.0005687800000000 ] - [ -0.0001588000000000, 0.0024744400000000, -0.0007695400000000 ] - [ -0.0003244500000000, 0.0014295400000000, -0.0005975500000000 ] - [ 0.0013580800000000, -0.0043054200000000, 0.0084863500000000 ] - [ -0.0009587300000000, 0.0005349100000000, -0.0012139400000000 ] - [ -0.0001728300000000, 0.0025012700000000, -0.0005090500000000 ] - [ -0.0003522700000000, 0.0014514000000000, -0.0005666400000000 ] - [ 0.0024596200000000, -0.0050419300000000, 0.0063657700000000 ] - [ -0.0009153300000000, 0.0005815200000000, -0.0010092400000000 ] - [ -0.0065776200000000, -0.0061867100000000, -0.0037929000000000 ] - [ -0.0068486300000000, -0.0077512700000000, -0.0043716800000000 ] - [ 0.0002625500000000, 0.0002638200000000, 0.0005650700000000 ] - [ 0.0002616100000000, 0.0006624600000000, 0.0007267000000000 ] - [ 0.0004986900000000, -0.0015067300000000, 0.0014069200000000 ] - [ 0.0003262600000000, -0.0014219600000000, 0.0014606800000000 ] - [ 0.0001674600000000, -0.0006112800000000, 0.0007510200000000 ] - [ 0.0001191700000000, -0.0005726000000000, 0.0007022200000000 ] - [ -0.0003497100000000, 0.0018173700000000, -0.0010095900000000 ] - [ -0.0001779600000000, -0.0001060300000000, 0.0008738100000000 ] - [ 0.0014817200000000, 0.0015532500000000, 0.0014739300000000 ] - [ -0.0012797700000000, 0.0020085400000000, 0.0014371100000000 ] - [ -0.0009569900000000, 0.0018019900000000, 0.0014389400000000 ] - [ 0.0013430500000000, 0.0016643300000000, 0.0015603100000000 ] - [ -0.0000868400000000, 0.0000222000000000, 0.0007114900000000 ] - [ -0.0004037900000000, 0.0015552500000000, -0.0010261700000000 ] - [ 0.0650729900000000, -0.1050053600000000, -0.0491241900000000 ] - [ -0.0003245000000000, 0.0007787500000000, -0.0003046300000000 ] - [ -0.0002768500000000, 0.0010788100000000, -0.0002633700000000 ] - [ 0.0000160800000000, 0.0005724700000000, -0.0004625800000000 ] - [ -0.0002366400000000, 0.0007601500000000, -0.0002096600000000 ] - [ 0.0002192300000000, 0.0003499600000000, -0.0006210100000000 ] - [ 0.0000112300000000, 0.0005709600000000, -0.0004879000000000 ] - [ 0.0000864200000000, 0.0005308100000000, -0.0005262400000000 ] - [ -0.0004034500000000, 0.0008177000000000, 0.0004644100000000 ] - [ 0.0004849200000000, 0.0008694500000000, -0.0000098900000000 ] - [ 0.0004035100000000, 0.0008231200000000, -0.0001288000000000 ] - [ -0.0005448100000000, 0.0008642800000000, 0.0003231700000000 ] - [ -0.0001355600000000, 0.0004274700000000, 0.0005709900000000 ] - [ -0.0002345100000000, 0.0004011200000000, 0.0006773400000000 ] - [ -0.0001978200000000, 0.0004271800000000, 0.0006481700000000 ] - [ -0.0001921300000000, 0.0004025000000000, 0.0006083900000000 ] - [ 0.0010065500000000, -0.0000293100000000, -0.0007979000000000 ] - [ 0.0000330400000000, -0.0004678900000000, -0.0005292200000000 ] - [ 0.0002179700000000, -0.0000450900000000, -0.0001526100000000 ] - [ 0.0001036300000000, -0.0005173600000000, -0.0005540100000000 ] - [ 0.0002196000000000, -0.0000402400000000, -0.0002473600000000 ] - [ 0.0001122200000000, -0.0004674900000000, -0.0005489200000000 ] - [ 0.0008860500000000, -0.0000433100000000, -0.0009920300000000 ] - [ 0.0000020500000000, -0.0005170000000000, -0.0005202200000000 ] - [ -0.0002053100000000, -0.0002800000000000, 0.0006155400000000 ] - [ -0.0002780300000000, -0.0003263800000000, 0.0006564400000000 ] - [ 0.0006692900000000, -0.0013021100000000, 0.0000275100000000 ] - [ -0.0007652400000000, -0.0000596800000000, 0.0010013400000000 ] - [ -0.0002528700000000, -0.0003544600000000, 0.0006438000000000 ] - [ -0.0002350800000000, -0.0002497800000000, 0.0006198200000000 ] - [ -0.0007372700000000, 0.0000581000000000, 0.0009953200000000 ] - [ 0.0005074500000000, -0.0011738600000000, 0.0000681900000000 ] - [ -0.0013099700000000, -0.0020119200000000, 0.0017495600000000 ] - [ 0.0000137300000000, 0.0002128400000000, 0.0008886000000000 ] - [ 0.0174824600000000, 0.0022426000000000, -0.0109409900000000 ] - [ 0.0022935300000000, 0.0017238700000000, 0.0014552900000000 ] - [ -0.0001507700000000, 0.0002578200000000, 0.0005884600000000 ] - [ -0.0001003200000000, 0.0003979800000000, 0.0007765500000000 ] - [ 0.0002058100000000, 0.0014546100000000, -0.0015362800000000 ] - [ -0.0001122600000000, 0.0007298200000000, 0.0008044400000000 ] - [ -0.0007048300000000, -0.0009794200000000, 0.0007877000000000 ] - [ 0.0002094600000000, -0.0008283700000000, 0.0008987500000000 ] - [ 0.0005599400000000, -0.0017414400000000, -0.0013685900000000 ] - [ -0.0003809300000000, -0.0002401900000000, 0.0007979000000000 ] - [ -0.0003202200000000, -0.0020243200000000, -0.0005117800000000 ] - [ 0.0002571200000000, -0.0008469100000000, 0.0007889700000000 ] - [ -0.0012299100000000, 0.0002347200000000, 0.0042039600000000 ] - [ 0.0002804700000000, -0.0004068800000000, 0.0009366600000000 ] - [ -0.0780135500000000, 0.0901043300000000, 0.0563497600000000 ] - [ 0.0021258800000000, 0.0006618800000000, -0.0005806400000000 ] - [ -0.0002876800000000, -0.0017518200000000, -0.0005486900000000 ] - [ 0.0005732700000000, -0.0000670000000000, -0.0009136300000000 ] - [ 0.0004649800000000, 0.0007839500000000, -0.0027674900000000 ] - [ 0.0003443100000000, 0.0003056000000000, -0.0009055800000000 ] - [ 0.0003960400000000, -0.0001089000000000, -0.0010846100000000 ] - [ 0.0004211000000000, 0.0000541600000000, -0.0009541800000000 ] - [ 0.0004213900000000, -0.0010393700000000, 0.0013358500000000 ] - [ -0.0006149800000000, -0.0002768200000000, 0.0015166800000000 ] - [ -0.0029722400000000, 0.0004894200000000, 0.0013572400000000 ] - [ 0.0016406300000000, -0.0006339900000000, 0.0012191200000000 ] - [ -0.0003174400000000, 0.0000339800000000, 0.0006599300000000 ] - [ -0.0003122600000000, 0.0000056600000000, 0.0006361300000000 ] - [ -0.0004029200000000, 0.0003128600000000, 0.0005753500000000 ] - [ -0.0003455300000000, 0.0004149400000000, 0.0011307200000000 ] - [ -0.0012750200000000, 0.0002493600000000, 0.0014000200000000 ] - [ 0.0007497700000000, -0.0001330400000000, -0.0008318700000000 ] - [ -0.0000483000000000, -0.0016144500000000, -0.0019732700000000 ] - [ 0.0007384100000000, -0.0002993400000000, -0.0009121500000000 ] - [ 0.0006410300000000, -0.0009380600000000, -0.0025693400000000 ] - [ 0.0001933100000000, -0.0000319000000000, -0.0010143300000000 ] - [ -0.0002355300000000, -0.0006477300000000, -0.0008548700000000 ] - [ 0.0007212000000000, -0.0003357900000000, -0.0008288100000000 ] - [ -0.0004576700000000, -0.0006782400000000, 0.0010094000000000 ] - [ -0.0001441800000000, -0.0001674500000000, 0.0008271800000000 ] - [ -0.0019093100000000, 0.0003861900000000, 0.0001140100000000 ] - [ 0.0004257900000000, -0.0001795900000000, 0.0004675100000000 ] - [ -0.0003343900000000, -0.0006529300000000, 0.0009249300000000 ] - [ -0.0004362400000000, -0.0007321000000000, 0.0009962000000000 ] - [ 0.0017106300000000, 0.0019308800000000, -0.0006614300000000 ] - [ -0.0001104900000000, 0.0003470100000000, 0.0023548800000000 ] - [ 0.0019023200000000, -0.0004124400000000, -0.0007281000000000 ] - [ -0.0036547400000000, 0.0017215200000000, -0.0003803400000000 ] - [ -0.0001163800000000, 0.0001523900000000, -0.0003364500000000 ] - [ 0.0013649200000000, -0.0011560500000000, 0.0001208000000000 ] - [ 0.0000663200000000, 0.0007871100000000, -0.0005249800000000 ] - [ 0.0001568700000000, 0.0006445100000000, -0.0012707200000000 ] - [ 0.0000879500000000, 0.0003582800000000, -0.0011649400000000 ] - [ 0.0002877500000000, 0.0003127200000000, -0.0012340800000000 ] - [ 0.0007409400000000, -0.0001990200000000, 0.0012832000000000 ] - [ 0.0021129200000000, 0.0018452800000000, -0.0021542000000000 ] - [ -0.0000510900000000, -0.0010946800000000, -0.0007203600000000 ] - [ 0.0000523500000000, -0.0012613600000000, -0.0007931200000000 ] - [ 0.0008085600000000, -0.0004722900000000, -0.0013669100000000 ] - [ -0.0013104900000000, -0.0001872500000000, -0.0018269100000000 ] - [ 0.0002696400000000, -0.0005250300000000, -0.0009616600000000 ] - [ -0.0000449400000000, -0.0012064700000000, -0.0006732500000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0044612000000000, -0.0189313800000000, 0.0011000000000000 ] - [ 0.0008658800000000, -0.0010450500000000, -0.0001959900000000 ] - [ -0.0026951300000000, -0.0168237700000000, 0.0027935900000000 ] - [ 0.0009664500000000, -0.0007156800000000, -0.0003072700000000 ] - [ -0.0001637900000000, -0.0009017700000000, -0.0015361100000000 ] - [ -0.0001441800000000, -0.0011286900000000, -0.0005415000000000 ] - [ -0.0000789000000000, -0.0008332600000000, -0.0018505800000000 ] - [ -0.0001369400000000, -0.0010163000000000, -0.0005236300000000 ] - [ -0.0001441800000000, -0.0004423200000000, -0.0003431800000000 ] - [ 0.0000197900000000, 0.0006040800000000, -0.0004934100000000 ] - [ -0.0016990700000000, 0.0063746400000000, -0.0096884900000000 ] - [ 0.0006615900000000, 0.0015067000000000, 0.0001272400000000 ] - [ -0.0001502700000000, -0.0004823300000000, -0.0005895400000000 ] - [ 0.0000420900000000, 0.0005803300000000, -0.0005337800000000 ] - [ -0.0027698100000000, 0.0071522900000000, -0.0076578700000000 ] - [ 0.0006137200000000, 0.0014685500000000, -0.0000807700000000 ] - [ 0.0071024600000000, 0.0042106500000000, 0.0049334300000000 ] - [ 0.0072402400000000, 0.0057726600000000, 0.0055327300000000 ] - [ 0.0000526600000000, -0.0023120400000000, 0.0005245600000000 ] - [ 0.0000746100000000, -0.0026954300000000, 0.0003658600000000 ] - [ -0.0001830800000000, -0.0005222300000000, -0.0003297600000000 ] - [ -0.0000120100000000, -0.0006268000000000, -0.0003922700000000 ] - [ 0.0001521000000000, -0.0014246700000000, 0.0003376000000000 ] - [ 0.0002012500000000, -0.0014709200000000, 0.0003913900000000 ] - [ 0.0006456600000000, 0.0002060500000000, 0.0021198100000000 ] - [ 0.0004972400000000, 0.0021560300000000, 0.0002237000000000 ] - [ -0.0011849800000000, 0.0004760600000000, -0.0003771800000000 ] - [ 0.0015970600000000, 0.0000091300000000, -0.0003479000000000 ] - [ 0.0012941100000000, 0.0002124500000000, -0.0003665100000000 ] - [ -0.0010446400000000, 0.0003623500000000, -0.0004547400000000 ] - [ 0.0004105600000000, 0.0020158600000000, 0.0003834300000000 ] - [ 0.0007134100000000, 0.0004866400000000, 0.0021320700000000 ] - [ -0.0600724300000000, 0.1045494000000000, 0.0445422600000000 ] - [ 0.0006168700000000, 0.0001189300000000, -0.0008283400000000 ] - [ 0.0005624900000000, -0.0001798000000000, -0.0008660700000000 ] - [ 0.0002713200000000, 0.0003287200000000, -0.0006672300000000 ] - [ 0.0005280600000000, 0.0001380700000000, -0.0009244900000000 ] - [ 0.0000672100000000, 0.0005515000000000, -0.0005089600000000 ] - [ 0.0002783000000000, 0.0003281700000000, -0.0006448000000000 ] - [ 0.0002001800000000, 0.0003705800000000, -0.0006037100000000 ] - [ 0.0001243700000000, 0.0000709000000000, 0.0006750100000000 ] - [ -0.0007668400000000, 0.0000375000000000, 0.0011357800000000 ] - [ -0.0006893600000000, 0.0000760700000000, 0.0012582900000000 ] - [ 0.0002603100000000, 0.0000325100000000, 0.0008098300000000 ] - [ -0.0001504300000000, 0.0004752800000000, 0.0005576800000000 ] - [ -0.0000523700000000, 0.0004995600000000, 0.0004524400000000 ] - [ -0.0000879000000000, 0.0004751500000000, 0.0004804900000000 ] - [ -0.0000922300000000, 0.0005010800000000, 0.0005196000000000 ] - [ -0.0007138700000000, -0.0008671700000000, -0.0003326800000000 ] - [ 0.0002545100000000, -0.0004336000000000, -0.0006010400000000 ] - [ 0.0000672100000000, -0.0008604200000000, -0.0009801500000000 ] - [ 0.0001831800000000, -0.0003837600000000, -0.0005756900000000 ] - [ 0.0000560900000000, -0.0008778600000000, -0.0008908400000000 ] - [ 0.0001755500000000, -0.0004333800000000, -0.0005807700000000 ] - [ -0.0005998700000000, -0.0008588400000000, -0.0001374200000000 ] - [ 0.0002871200000000, -0.0003830500000000, -0.0006109900000000 ] - [ -0.0000820600000000, -0.0006221500000000, 0.0005153500000000 ] - [ -0.0000039700000000, -0.0005787300000000, 0.0004702900000000 ] - [ -0.0009639700000000, 0.0004081000000000, 0.0011117600000000 ] - [ 0.0004900400000000, -0.0008496300000000, 0.0001205200000000 ] - [ -0.0000301600000000, -0.0005496700000000, 0.0004836100000000 ] - [ -0.0000527300000000, -0.0006527600000000, 0.0005106500000000 ] - [ 0.0004575400000000, -0.0009600400000000, 0.0001294100000000 ] - [ -0.0008027500000000, 0.0002785100000000, 0.0010660500000000 ] - [ 0.0010716700000000, 0.0031422400000000, -0.0001287800000000 ] - [ -0.0002433500000000, 0.0009264700000000, 0.0007204000000000 ] - [ -0.0180994100000000, -0.0012398300000000, 0.0128199400000000 ] - [ -0.0025475900000000, -0.0005964200000000, 0.0001501900000000 ] - [ -0.0000756700000000, 0.0008793000000000, 0.0010258900000000 ] - [ -0.0001310500000000, 0.0007392300000000, 0.0008369400000000 ] - [ -0.0004285000000000, -0.0003333800000000, 0.0031714200000000 ] - [ -0.0001166000000000, 0.0004047300000000, 0.0008079700000000 ] - [ 0.0004785200000000, -0.0001533800000000, 0.0008333500000000 ] - [ -0.0004366000000000, -0.0003025100000000, 0.0007095200000000 ] - [ -0.0007867100000000, 0.0006262800000000, 0.0029946800000000 ] - [ 0.0001525900000000, -0.0008981300000000, 0.0008135500000000 ] - [ 0.0001118000000000, 0.0009140000000000, 0.0021232800000000 ] - [ -0.0004942000000000, -0.0002816800000000, 0.0008237300000000 ] - [ 0.0010283300000000, -0.0014211100000000, -0.0026096500000000 ] - [ -0.0005145400000000, -0.0007292900000000, 0.0006738900000000 ] - [ 0.0743114200000000, -0.0883240900000000, -0.0549759900000000 ] - [ -0.0014245500000000, -0.0002875600000000, -0.0013038200000000 ] - [ 0.0010275500000000, 0.0021528000000000, -0.0013372500000000 ] - [ 0.0001510400000000, 0.0004471900000000, -0.0009679600000000 ] - [ 0.0002662300000000, -0.0004155800000000, 0.0009092700000000 ] - [ 0.0003812200000000, 0.0000725300000000, -0.0009753400000000 ] - [ 0.0003345300000000, 0.0004909800000000, -0.0007930800000000 ] - [ 0.0003040200000000, 0.0003259900000000, -0.0009246500000000 ] - [ -0.0011464400000000, 0.0014413100000000, 0.0005284600000000 ] - [ -0.0001268500000000, 0.0006531000000000, 0.0003649100000000 ] - [ 0.0022529400000000, -0.0001507100000000, 0.0005082800000000 ] - [ -0.0023901100000000, 0.0010236200000000, 0.0006611300000000 ] - [ -0.0004152100000000, 0.0003462700000000, 0.0012289100000000 ] - [ -0.0004136700000000, 0.0003751200000000, 0.0012422900000000 ] - [ -0.0003261100000000, 0.0000643400000000, 0.0013106800000000 ] - [ -0.0003820900000000, -0.0000383100000000, 0.0007499300000000 ] - [ 0.0020167200000000, -0.0006416300000000, -0.0032762600000000 ] - [ -0.0000288700000000, -0.0002446800000000, -0.0010535200000000 ] - [ 0.0007905600000000, 0.0012481400000000, 0.0000968200000000 ] - [ -0.0000149500000000, -0.0000783000000000, -0.0009711100000000 ] - [ 0.0000827400000000, 0.0005810700000000, 0.0007336800000000 ] - [ 0.0005353000000000, -0.0003467000000000, -0.0008677200000000 ] - [ 0.0009687600000000, 0.0002712500000000, -0.0010221300000000 ] - [ 0.0000041300000000, -0.0000449200000000, -0.0010509800000000 ] - [ -0.0002674100000000, 0.0003037100000000, 0.0008743100000000 ] - [ -0.0005967100000000, -0.0002110900000000, 0.0010615600000000 ] - [ 0.0011966600000000, -0.0007670200000000, 0.0017734600000000 ] - [ -0.0011690700000000, -0.0001973300000000, 0.0014211600000000 ] - [ -0.0003953200000000, 0.0002824300000000, 0.0009567800000000 ] - [ -0.0002897800000000, 0.0003549600000000, 0.0008770700000000 ] - [ -0.0024477300000000, -0.0023198300000000, 0.0025476600000000 ] - [ -0.0006198300000000, -0.0007244600000000, -0.0004903100000000 ] - [ -0.0017240600000000, 0.0015712600000000, -0.0008865100000000 ] - [ 0.0038786900000000, -0.0006074700000000, -0.0012505800000000 ] - [ 0.0003424200000000, 0.0009828800000000, -0.0012768500000000 ] - [ -0.0011496200000000, 0.0022990500000000, -0.0017442000000000 ] - [ 0.0001619000000000, 0.0003436400000000, -0.0010864600000000 ] - [ 0.0000753000000000, 0.0004936500000000, -0.0003341700000000 ] - [ 0.0001420500000000, 0.0007781300000000, -0.0004460400000000 ] - [ -0.0000600500000000, 0.0008259600000000, -0.0003741500000000 ] - [ -0.0005234400000000, -0.0009308700000000, -0.0029192300000000 ] - [ -0.0019183200000000, -0.0030063300000000, 0.0005663300000000 ] - [ 0.0002766200000000, -0.0000335400000000, -0.0008909300000000 ] - [ 0.0001646400000000, 0.0001358200000000, -0.0008108300000000 ] - [ -0.0005942600000000, -0.0006619300000000, -0.0002326500000000 ] - [ 0.0015551900000000, -0.0009422200000000, 0.0002312400000000 ] - [ -0.0000454900000000, -0.0006088400000000, -0.0006466400000000 ] - [ 0.0002785300000000, 0.0000707100000000, -0.0009416200000000 ]- atom: 33 displacement: [ -0.0031526286780680, 0.0000000000000000, 0.0094900438575500 ] forces: - [ 0.0071296900000000, 0.0052982300000000, -0.0070798900000000 ] - [ -0.0018842800000000, -0.0009836300000000, -0.0011901700000000 ] - [ 0.0072511400000000, 0.0062766400000000, -0.0091530000000000 ] - [ -0.0019068500000000, -0.0012351400000000, -0.0010342900000000 ] - [ -0.0003065300000000, -0.0011295700000000, 0.0012094700000000 ] - [ -0.0000600500000000, -0.0009439000000000, -0.0003790800000000 ] - [ -0.0004159900000000, -0.0011414800000000, 0.0017009000000000 ] - [ -0.0000474000000000, -0.0009676400000000, -0.0003754800000000 ] - [ -0.0000634500000000, 0.0019288300000000, -0.0007205500000000 ] - [ -0.0004785200000000, 0.0012817400000000, -0.0007590900000000 ] - [ -0.0017057400000000, -0.0021823800000000, 0.0144152800000000 ] - [ -0.0008917400000000, 0.0007759900000000, -0.0013090500000000 ] - [ -0.0001337000000000, 0.0019407900000000, -0.0003714200000000 ] - [ -0.0004280600000000, 0.0013019800000000, -0.0005968700000000 ] - [ -0.0015896500000000, -0.0025353400000000, 0.0169450100000000 ] - [ -0.0008716000000000, 0.0007530700000000, -0.0010429000000000 ] - [ -0.0105872100000000, -0.0047382800000000, -0.0053329500000000 ] - [ -0.0098823200000000, -0.0070365600000000, -0.0060581500000000 ] - [ 0.0000789900000000, 0.0002346900000000, 0.0004316200000000 ] - [ 0.0001512800000000, 0.0003972200000000, 0.0004238500000000 ] - [ 0.0006127500000000, -0.0013821800000000, 0.0020571600000000 ] - [ 0.0003733400000000, -0.0012282000000000, 0.0021557900000000 ] - [ 0.0002284400000000, -0.0007858800000000, 0.0010169200000000 ] - [ 0.0000942700000000, -0.0007627000000000, 0.0010748200000000 ] - [ 0.0013576400000000, 0.0008767000000000, -0.0008701500000000 ] - [ -0.0008239000000000, -0.0003024800000000, 0.0011232500000000 ] - [ 0.0018660200000000, 0.0017040500000000, 0.0004545100000000 ] - [ -0.0017190300000000, 0.0022438700000000, 0.0017695800000000 ] - [ -0.0011948200000000, 0.0018155900000000, 0.0020386800000000 ] - [ 0.0017703900000000, 0.0017954800000000, 0.0005851000000000 ] - [ -0.0005758300000000, 0.0001618200000000, 0.0009703600000000 ] - [ 0.0015195500000000, 0.0006932800000000, -0.0006791100000000 ] - [ 0.0949456800000000, -0.0669627300000000, -0.0980099500000000 ] - [ -0.0005011700000000, 0.0008445300000000, -0.0002046400000000 ] - [ 0.0000233000000000, 0.0008638200000000, -0.0004415900000000 ] - [ -0.0000460300000000, 0.0005870300000000, -0.0004466800000000 ] - [ -0.0004971100000000, 0.0009096500000000, 0.0000305400000000 ] - [ 0.0002316600000000, 0.0003732400000000, -0.0005969100000000 ] - [ -0.0000291300000000, 0.0005649900000000, -0.0004111200000000 ] - [ 0.0001011200000000, 0.0005045400000000, -0.0005239900000000 ] - [ -0.0009989300000000, 0.0012760200000000, 0.0002170300000000 ] - [ 0.0001224500000000, 0.0005539800000000, 0.0002896600000000 ] - [ -0.0000774400000000, 0.0004669600000000, 0.0005180100000000 ] - [ -0.0006004500000000, 0.0011860800000000, 0.0000482500000000 ] - [ -0.0001939300000000, 0.0003542600000000, 0.0006742700000000 ] - [ -0.0002755000000000, 0.0003925700000000, 0.0007315700000000 ] - [ -0.0001841700000000, 0.0004465400000000, 0.0006773800000000 ] - [ -0.0002732200000000, 0.0003155300000000, 0.0007316600000000 ] - [ -0.0005591900000000, -0.0007301500000000, -0.0003065800000000 ] - [ 0.0000472600000000, -0.0004752500000000, -0.0005371300000000 ] - [ 0.0003588800000000, 0.0001853000000000, -0.0000491000000000 ] - [ 0.0000651700000000, -0.0005375700000000, -0.0005566300000000 ] - [ 0.0002726600000000, 0.0000342000000000, -0.0000352100000000 ] - [ 0.0000390000000000, -0.0005188300000000, -0.0005397000000000 ] - [ -0.0003447600000000, -0.0008227700000000, -0.0002742600000000 ] - [ 0.0000437300000000, -0.0004717700000000, -0.0005656300000000 ] - [ -0.0000260200000000, -0.0003842400000000, 0.0004491600000000 ] - [ -0.0003472200000000, -0.0003211000000000, 0.0006880100000000 ] - [ 0.0010752900000000, -0.0012155500000000, 0.0001671600000000 ] - [ -0.0010571500000000, 0.0001617800000000, 0.0012087300000000 ] - [ -0.0003399900000000, -0.0003409100000000, 0.0006969100000000 ] - [ -0.0000579000000000, -0.0003717000000000, 0.0004956300000000 ] - [ -0.0008576600000000, 0.0001466100000000, 0.0011011800000000 ] - [ 0.0008352500000000, -0.0011261200000000, 0.0001314200000000 ] - [ -0.0011264200000000, -0.0017992500000000, 0.0018287700000000 ] - [ 0.0002076600000000, 0.0002271700000000, 0.0010082700000000 ] - [ 0.0162061300000000, -0.0149999500000000, 0.0002058500000000 ] - [ 0.0026898400000000, 0.0015866400000000, 0.0017892600000000 ] - [ -0.0000845700000000, 0.0004399900000000, 0.0003047100000000 ] - [ -0.0001037600000000, 0.0004935100000000, 0.0006942900000000 ] - [ 0.0001014500000000, 0.0015708300000000, -0.0020273900000000 ] - [ -0.0002208300000000, 0.0006346900000000, 0.0006966000000000 ] - [ 0.0001802100000000, -0.0003319400000000, 0.0000803300000000 ] - [ -0.0000713000000000, -0.0005996700000000, 0.0008123000000000 ] - [ 0.0009060900000000, -0.0025199100000000, -0.0020781200000000 ] - [ -0.0003314300000000, -0.0003642700000000, 0.0008161800000000 ] - [ -0.0009662000000000, -0.0021606400000000, -0.0000033100000000 ] - [ 0.0004432800000000, -0.0008607300000000, 0.0007869400000000 ] - [ -0.0022923500000000, 0.0037484700000000, 0.0014254100000000 ] - [ 0.0003814300000000, -0.0005133600000000, 0.0010164300000000 ] - [ -0.1024518100000000, 0.0806791300000000, 0.0909037000000000 ] - [ 0.0026550300000000, 0.0007081500000000, -0.0004161500000000 ] - [ -0.0005131000000000, -0.0016153600000000, -0.0003409300000000 ] - [ 0.0007265400000000, -0.0000445800000000, -0.0008379200000000 ] - [ 0.0005877100000000, 0.0006809200000000, -0.0031600400000000 ] - [ 0.0002659200000000, 0.0002433800000000, -0.0010112700000000 ] - [ 0.0004134700000000, -0.0000156400000000, -0.0013154500000000 ] - [ 0.0004122800000000, 0.0001145900000000, -0.0010059700000000 ] - [ 0.0004086100000000, -0.0021868200000000, 0.0024324400000000 ] - [ -0.0001554800000000, -0.0000072700000000, 0.0014189700000000 ] - [ -0.0017767100000000, 0.0021353300000000, 0.0026923700000000 ] - [ 0.0023820700000000, -0.0011404200000000, 0.0013730700000000 ] - [ -0.0003021700000000, 0.0000879600000000, 0.0004036400000000 ] - [ -0.0003210500000000, 0.0000809700000000, 0.0006676800000000 ] - [ -0.0003542200000000, 0.0001877900000000, 0.0003772900000000 ] - [ -0.0004296000000000, 0.0004131900000000, 0.0008100100000000 ] - [ -0.0006123300000000, 0.0026954400000000, -0.0009629100000000 ] - [ 0.0008786800000000, -0.0001316200000000, -0.0007385400000000 ] - [ -0.0004688900000000, -0.0017836300000000, -0.0016642900000000 ] - [ 0.0009001300000000, -0.0003075400000000, -0.0008644200000000 ] - [ 0.0008460700000000, -0.0012472800000000, -0.0027741300000000 ] - [ 0.0002576700000000, -0.0000698200000000, -0.0009692300000000 ] - [ 0.0007230800000000, -0.0000348300000000, -0.0016272600000000 ] - [ 0.0003467900000000, -0.0002176300000000, -0.0009453300000000 ] - [ -0.0007118400000000, -0.0003466600000000, 0.0009637100000000 ] - [ 0.0000289700000000, -0.0000422000000000, 0.0007267200000000 ] - [ -0.0024437100000000, -0.0000874000000000, -0.0004059400000000 ] - [ 0.0006690400000000, -0.0003197100000000, 0.0001659100000000 ] - [ -0.0002385900000000, -0.0006575500000000, 0.0008433000000000 ] - [ -0.0005161600000000, -0.0005659400000000, 0.0012175300000000 ] - [ 0.0014482900000000, 0.0005782300000000, -0.0002534900000000 ] - [ -0.0006707000000000, 0.0000928600000000, 0.0026393000000000 ] - [ 0.0032157000000000, -0.0009685500000000, -0.0009985100000000 ] - [ -0.0027691400000000, 0.0029094700000000, 0.0011877800000000 ] - [ 0.0004830400000000, 0.0003453300000000, -0.0005716800000000 ] - [ 0.0008810900000000, -0.0013300000000000, 0.0009404700000000 ] - [ -0.0000900100000000, 0.0008096100000000, -0.0008296800000000 ] - [ 0.0002979000000000, 0.0004819500000000, -0.0015815900000000 ] - [ 0.0000168200000000, 0.0004194500000000, -0.0010488800000000 ] - [ 0.0003771900000000, 0.0003134900000000, -0.0015448600000000 ] - [ -0.0001449400000000, -0.0003028600000000, 0.0014669300000000 ] - [ 0.0027359200000000, 0.0014680200000000, -0.0022762100000000 ] - [ -0.0000591200000000, -0.0009674100000000, -0.0003943600000000 ] - [ 0.0001502200000000, -0.0012607700000000, -0.0007614800000000 ] - [ 0.0009246000000000, -0.0004613800000000, -0.0016730000000000 ] - [ -0.0018493200000000, -0.0007311600000000, -0.0023833100000000 ] - [ 0.0003735000000000, -0.0004653700000000, -0.0010958000000000 ] - [ -0.0002079900000000, -0.0007010600000000, -0.0009123300000000 ]- atom: 33 displacement: [ 0.0031526286780680, 0.0000000000000000, -0.0094900438575500 ] forces: - [ -0.0075709200000000, -0.0075866400000000, 0.0060656700000000 ] - [ 0.0015976400000000, -0.0010558700000000, 0.0001094900000000 ] - [ -0.0076884800000000, -0.0084198300000000, 0.0081347800000000 ] - [ 0.0016185300000000, -0.0008030800000000, -0.0000590500000000 ] - [ -0.0000212400000000, -0.0009011900000000, -0.0023341100000000 ] - [ -0.0002580400000000, -0.0010986500000000, -0.0007115400000000 ] - [ 0.0000958300000000, -0.0008842800000000, -0.0028119300000000 ] - [ -0.0002706300000000, -0.0010748000000000, -0.0007147700000000 ] - [ -0.0002398700000000, 0.0000909000000000, -0.0003808400000000 ] - [ 0.0001751000000000, 0.0007491600000000, -0.0003311400000000 ] - [ 0.0014199100000000, 0.0042676700000000, -0.0157470300000000 ] - [ 0.0005992000000000, 0.0012689800000000, 0.0002278000000000 ] - [ -0.0001887200000000, 0.0000597000000000, -0.0007332400000000 ] - [ 0.0001187400000000, 0.0007257300000000, -0.0005055500000000 ] - [ 0.0011704300000000, 0.0046799600000000, -0.0180221300000000 ] - [ 0.0005760400000000, 0.0013015600000000, -0.0000460400000000 ] - [ 0.0111278900000000, 0.0027867400000000, 0.0064901300000000 ] - [ 0.0103292900000000, 0.0051168000000000, 0.0072448400000000 ] - [ 0.0002382000000000, -0.0022885300000000, 0.0006585900000000 ] - [ 0.0001779000000000, -0.0024529700000000, 0.0006626500000000 ] - [ -0.0002986800000000, -0.0006427000000000, -0.0009867200000000 ] - [ -0.0000551400000000, -0.0008151000000000, -0.0010820900000000 ] - [ 0.0000915000000000, -0.0012536500000000, 0.0000720900000000 ] - [ 0.0002261700000000, -0.0012866800000000, 0.0000201000000000 ] - [ -0.0010563900000000, 0.0011445100000000, 0.0019909100000000 ] - [ 0.0011434500000000, 0.0023570000000000, -0.0000227700000000 ] - [ -0.0015785100000000, 0.0003215100000000, 0.0006461000000000 ] - [ 0.0020468000000000, -0.0002339800000000, -0.0006867900000000 ] - [ 0.0015380300000000, 0.0001957700000000, -0.0009696300000000 ] - [ -0.0014793100000000, 0.0002373400000000, 0.0004974300000000 ] - [ 0.0008994900000000, 0.0018841600000000, 0.0001200700000000 ] - [ -0.0011959000000000, 0.0013404600000000, 0.0018007900000000 ] - [ -0.0879146500000000, 0.0614377000000000, 0.0942337000000000 ] - [ 0.0007969800000000, 0.0000514100000000, -0.0009301100000000 ] - [ 0.0002699400000000, 0.0000281500000000, -0.0006928700000000 ] - [ 0.0003345300000000, 0.0003132100000000, -0.0006839500000000 ] - [ 0.0007863000000000, -0.0000091000000000, -0.0011650600000000 ] - [ 0.0000549500000000, 0.0005284800000000, -0.0005329000000000 ] - [ 0.0003198500000000, 0.0003328300000000, -0.0007221000000000 ] - [ 0.0001862300000000, 0.0003960200000000, -0.0006063700000000 ] - [ 0.0007175800000000, -0.0003840500000000, 0.0009208200000000 ] - [ -0.0004125400000000, 0.0003467000000000, 0.0008442500000000 ] - [ -0.0002081700000000, 0.0004339500000000, 0.0006082500000000 ] - [ 0.0003243300000000, -0.0002950200000000, 0.0010879600000000 ] - [ -0.0000923100000000, 0.0005484700000000, 0.0004546100000000 ] - [ -0.0000111100000000, 0.0005087900000000, 0.0003979100000000 ] - [ -0.0001019500000000, 0.0004551000000000, 0.0004513000000000 ] - [ -0.0000113000000000, 0.0005873500000000, 0.0003968800000000 ] - [ 0.0008467000000000, -0.0001718300000000, -0.0008252500000000 ] - [ 0.0002409200000000, -0.0004260300000000, -0.0005931600000000 ] - [ -0.0000761600000000, -0.0010948600000000, -0.0010876900000000 ] - [ 0.0002223400000000, -0.0003627700000000, -0.0005730700000000 ] - [ 0.0000078700000000, -0.0009504700000000, -0.0011084900000000 ] - [ 0.0002490200000000, -0.0003817400000000, -0.0005906600000000 ] - [ 0.0006183300000000, -0.0000858100000000, -0.0008484200000000 ] - [ 0.0002473400000000, -0.0004271700000000, -0.0005664200000000 ] - [ -0.0002611400000000, -0.0005188800000000, 0.0006816600000000 ] - [ 0.0000657800000000, -0.0005847400000000, 0.0004384600000000 ] - [ -0.0013795600000000, 0.0003277000000000, 0.0009745400000000 ] - [ 0.0007824900000000, -0.0010704700000000, -0.0000872300000000 ] - [ 0.0000573800000000, -0.0005638500000000, 0.0004298500000000 ] - [ -0.0002284800000000, -0.0005334900000000, 0.0006337200000000 ] - [ 0.0005816700000000, -0.0010527800000000, 0.0000213300000000 ] - [ -0.0011291000000000, 0.0002331100000000, 0.0010048700000000 ] - [ 0.0009151000000000, 0.0029814100000000, -0.0002296400000000 ] - [ -0.0004385600000000, 0.0009142600000000, 0.0006002500000000 ] - [ -0.0168563800000000, 0.0165785900000000, 0.0013194500000000 ] - [ -0.0029616000000000, -0.0004695800000000, -0.0001867300000000 ] - [ -0.0001412700000000, 0.0006998200000000, 0.0013119700000000 ] - [ -0.0001280000000000, 0.0006451500000000, 0.0009195600000000 ] - [ -0.0003279300000000, -0.0004456000000000, 0.0036520700000000 ] - [ -0.0000083700000000, 0.0004990200000000, 0.0009162100000000 ] - [ -0.0004025600000000, -0.0007988600000000, 0.0015384000000000 ] - [ -0.0001578500000000, -0.0005302200000000, 0.0007949700000000 ] - [ -0.0011388100000000, 0.0014152100000000, 0.0037167200000000 ] - [ 0.0001043100000000, -0.0007757700000000, 0.0007935500000000 ] - [ 0.0007579100000000, 0.0010656800000000, 0.0016441400000000 ] - [ -0.0006813400000000, -0.0002665600000000, 0.0008262400000000 ] - [ 0.0020818400000000, -0.0048813500000000, 0.0001429900000000 ] - [ -0.0006188600000000, -0.0006238400000000, 0.0005936300000000 ] - [ 0.0968466000000000, -0.0743086700000000, -0.0901054300000000 ] - [ -0.0019604500000000, -0.0003384100000000, -0.0014710900000000 ] - [ 0.0012492500000000, 0.0020275800000000, -0.0015404400000000 ] - [ -0.0000021800000000, 0.0004269300000000, -0.0010436600000000 ] - [ 0.0001493500000000, -0.0003195800000000, 0.0013030700000000 ] - [ 0.0004582700000000, 0.0001327100000000, -0.0008718800000000 ] - [ 0.0003182600000000, 0.0004020600000000, -0.0005647000000000 ] - [ 0.0003126300000000, 0.0002664400000000, -0.0008738600000000 ] - [ -0.0011461000000000, 0.0025837200000000, -0.0005674300000000 ] - [ -0.0005806200000000, 0.0003889800000000, 0.0004571200000000 ] - [ 0.0010659800000000, -0.0017951400000000, -0.0008185900000000 ] - [ -0.0031573800000000, 0.0015354800000000, 0.0005068100000000 ] - [ -0.0004312900000000, 0.0002924200000000, 0.0014866800000000 ] - [ -0.0004059300000000, 0.0002998200000000, 0.0012144600000000 ] - [ -0.0003739500000000, 0.0001883300000000, 0.0015122500000000 ] - [ -0.0003006600000000, -0.0000374200000000, 0.0010679700000000 ] - [ 0.0013690500000000, -0.0030972500000000, -0.0009479400000000 ] - [ -0.0001578900000000, -0.0002462000000000, -0.0011481100000000 ] - [ 0.0012177900000000, 0.0014307700000000, -0.0002079100000000 ] - [ -0.0001793600000000, -0.0000678500000000, -0.0010198400000000 ] - [ -0.0001221700000000, 0.0008856300000000, 0.0009489400000000 ] - [ 0.0004735900000000, -0.0003100900000000, -0.0009111000000000 ] - [ 0.0000207500000000, -0.0003326900000000, -0.0002527400000000 ] - [ 0.0003739300000000, -0.0001604100000000, -0.0009362800000000 ] - [ -0.0000139800000000, -0.0000246100000000, 0.0009188600000000 ] - [ -0.0007711000000000, -0.0003340200000000, 0.0011620500000000 ] - [ 0.0017413000000000, -0.0002940600000000, 0.0023033000000000 ] - [ -0.0014173100000000, -0.0000579000000000, 0.0017228200000000 ] - [ -0.0004926300000000, 0.0002897700000000, 0.0010397900000000 ] - [ -0.0002100000000000, 0.0001950300000000, 0.0006580600000000 ] - [ -0.0022041900000000, -0.0009899700000000, 0.0021635400000000 ] - [ -0.0000650100000000, -0.0004751200000000, -0.0007778500000000 ] - [ -0.0030382400000000, 0.0021312400000000, -0.0006170800000000 ] - [ 0.0030438000000000, -0.0018039700000000, -0.0028098400000000 ] - [ -0.0002606800000000, 0.0007905800000000, -0.0010411100000000 ] - [ -0.0006733800000000, 0.0025017200000000, -0.0025717300000000 ] - [ 0.0003184300000000, 0.0003190400000000, -0.0007839600000000 ] - [ -0.0000651800000000, 0.0006524400000000, -0.0000241400000000 ] - [ 0.0002128700000000, 0.0007190800000000, -0.0005615800000000 ] - [ -0.0001513400000000, 0.0008296000000000, -0.0000616900000000 ] - [ 0.0003598600000000, -0.0008281400000000, -0.0031171700000000 ] - [ -0.0025428700000000, -0.0026257500000000, 0.0006841900000000 ] - [ 0.0002850700000000, -0.0001585800000000, -0.0012186600000000 ] - [ 0.0000699100000000, 0.0001435200000000, -0.0008438500000000 ] - [ -0.0007150600000000, -0.0006736500000000, 0.0000773700000000 ] - [ 0.0020892800000000, -0.0004115500000000, 0.0007816400000000 ] - [ -0.0001504200000000, -0.0006694100000000, -0.0005108800000000 ] - [ 0.0004433600000000, -0.0004256900000000, -0.0007045900000000 ]- atom: 65 displacement: [ 0.0099999653892828, 0.0000000000000000, 0.0000263099438588 ] forces: - [ 0.0186897100000000, 0.0132441400000000, -0.0031186500000000 ] - [ -0.0057170900000000, 0.0009217300000000, -0.0018593200000000 ] - [ 0.0083107300000000, 0.0044087800000000, -0.0011531200000000 ] - [ -0.0041816700000000, -0.0041948300000000, -0.0004602300000000 ] - [ 0.0004778800000000, -0.0010257100000000, 0.0013772600000000 ] - [ -0.0009516700000000, -0.0006438700000000, -0.0014976500000000 ] - [ 0.0007498900000000, -0.0012244300000000, 0.0009456100000000 ] - [ -0.0009622400000000, -0.0011384900000000, -0.0013870900000000 ] - [ 0.0167346100000000, 0.0027868400000000, 0.0019330500000000 ] - [ -0.0037029100000000, 0.0009934200000000, -0.0006619900000000 ] - [ 0.0020375600000000, -0.0001226400000000, -0.0012355900000000 ] - [ -0.0017843600000000, 0.0009424500000000, -0.0007698400000000 ] - [ 0.0017636900000000, -0.0000921500000000, 0.0086475000000000 ] - [ -0.0033464800000000, 0.0014557900000000, -0.0053865300000000 ] - [ 0.0005372000000000, 0.0005490300000000, 0.0017018100000000 ] - [ -0.0008602100000000, 0.0008021500000000, -0.0012389400000000 ] - [ -0.0024868800000000, -0.0018453000000000, 0.0000910300000000 ] - [ 0.0017466700000000, -0.0009091900000000, 0.0005351700000000 ] - [ -0.0119376400000000, -0.0007951200000000, -0.0009235000000000 ] - [ 0.0360230200000000, 0.0096073700000000, 0.0061316900000000 ] - [ -0.0000148300000000, -0.0013320500000000, 0.0000530400000000 ] - [ 0.0003902200000000, -0.0010085400000000, 0.0013139700000000 ] - [ -0.0002853400000000, -0.0006375800000000, -0.0014927400000000 ] - [ 0.0006049600000000, -0.0007043000000000, 0.0021099200000000 ] - [ -0.0029705600000000, -0.0014525800000000, -0.0034669900000000 ] - [ -0.0008301100000000, 0.0043458400000000, 0.0049315100000000 ] - [ -0.0006306400000000, 0.0023511700000000, -0.0011164000000000 ] - [ -0.0010160700000000, -0.0036863800000000, 0.0033966200000000 ] - [ -0.0017417000000000, 0.0007576000000000, 0.0011271200000000 ] - [ 0.0039930500000000, 0.0027565300000000, -0.0004300200000000 ] - [ -0.0018637900000000, 0.0012631100000000, 0.0010412400000000 ] - [ 0.0022496000000000, -0.0002684600000000, -0.0020196000000000 ] - [ 0.0012855700000000, -0.0007404600000000, -0.0012631100000000 ] - [ -0.0002770500000000, 0.0005794100000000, -0.0003617800000000 ] - [ -0.0066178500000000, 0.0182137000000000, 0.0146402400000000 ] - [ -0.0022264500000000, 0.0028832800000000, 0.0016418100000000 ] - [ 0.0002153800000000, 0.0004119200000000, -0.0005120900000000 ] - [ 0.0000614800000000, 0.0004654000000000, -0.0005793700000000 ] - [ -0.0000516300000000, 0.0007551700000000, -0.0004176400000000 ] - [ 0.0000845400000000, 0.0004527700000000, -0.0006963600000000 ] - [ -0.0026575800000000, -0.0013612400000000, 0.0030175200000000 ] - [ 0.0010419700000000, 0.0042312800000000, -0.0021157900000000 ] - [ -0.0010010500000000, 0.0006761500000000, 0.0006749700000000 ] - [ -0.0008174800000000, -0.0008153400000000, 0.0011661200000000 ] - [ -0.0000622900000000, 0.0004967000000000, 0.0003770800000000 ] - [ -0.0001479700000000, 0.0004112100000000, 0.0007520500000000 ] - [ -0.0000877300000000, 0.0004789700000000, 0.0004790400000000 ] - [ -0.0003690000000000, 0.0002782000000000, 0.0007651900000000 ] - [ 0.0029125700000000, 0.0006617500000000, -0.0019529100000000 ] - [ -0.0004910600000000, -0.0008488600000000, -0.0002463000000000 ] - [ 0.0016835900000000, -0.0002262100000000, -0.0009675200000000 ] - [ -0.0005487700000000, -0.0008282200000000, -0.0001990100000000 ] - [ -0.0008249500000000, -0.0011234400000000, 0.0001902600000000 ] - [ 0.0001354600000000, -0.0001821200000000, -0.0007982700000000 ] - [ 0.0004676300000000, 0.0001406600000000, -0.0001537800000000 ] - [ -0.0001651700000000, -0.0007745000000000, -0.0006227100000000 ] - [ -0.0013393400000000, 0.0001891600000000, -0.0000861200000000 ] - [ -0.0025170200000000, 0.0015641500000000, 0.0025582200000000 ] - [ -0.0001071900000000, -0.0006139300000000, 0.0003979300000000 ] - [ -0.0001305600000000, -0.0005077000000000, 0.0006097100000000 ] - [ -0.0011233100000000, 0.0002488100000000, 0.0010994200000000 ] - [ 0.0018009700000000, -0.0018905500000000, -0.0008746400000000 ] - [ -0.0004390200000000, -0.0002929100000000, 0.0007420800000000 ] - [ 0.0002644000000000, -0.0006130000000000, 0.0003554100000000 ] - [ -0.1077583400000000, -0.0385813200000000, 0.0070029000000000 ] - [ 0.0048053700000000, 0.0003221400000000, 0.0002513900000000 ] - [ -0.0024249800000000, 0.0000701700000000, 0.0013138300000000 ] - [ 0.0015603300000000, 0.0015646600000000, 0.0007538200000000 ] - [ -0.0004160100000000, 0.0009098900000000, -0.0018030300000000 ] - [ 0.0005928700000000, 0.0002553100000000, 0.0023775100000000 ] - [ -0.0004887500000000, 0.0007068000000000, -0.0000036500000000 ] - [ 0.0002786300000000, 0.0007175300000000, 0.0011361500000000 ] - [ -0.0024825700000000, -0.0022187200000000, -0.0028555300000000 ] - [ 0.0015029300000000, -0.0007336900000000, 0.0012272100000000 ] - [ -0.0021342000000000, 0.0002816400000000, 0.0005575900000000 ] - [ 0.0009295400000000, -0.0005536400000000, 0.0010025600000000 ] - [ -0.0024473900000000, 0.0003012900000000, -0.0046380500000000 ] - [ 0.0015022200000000, -0.0015740500000000, 0.0016866400000000 ] - [ -0.0021309800000000, -0.0009230700000000, -0.0000694900000000 ] - [ 0.0009264400000000, -0.0001252300000000, 0.0013821000000000 ] - [ 0.0035646800000000, 0.0064533300000000, -0.0026857100000000 ] - [ 0.0009274700000000, -0.0003368300000000, -0.0006579200000000 ] - [ 0.0252342900000000, -0.0268422700000000, -0.0253768600000000 ] - [ 0.0153940400000000, 0.0028934100000000, 0.0023426800000000 ] - [ 0.0000532500000000, 0.0001646600000000, -0.0009002500000000 ] - [ 0.0006287400000000, 0.0002115600000000, -0.0009196700000000 ] - [ 0.0009001800000000, -0.0000709800000000, -0.0016155900000000 ] - [ 0.0007058800000000, 0.0002469500000000, -0.0008487400000000 ] - [ 0.0069547700000000, 0.0038930600000000, -0.0000562100000000 ] - [ 0.0075195300000000, -0.0078586200000000, 0.0017670700000000 ] - [ 0.0000941600000000, -0.0005178800000000, 0.0013579800000000 ] - [ 0.0004099300000000, 0.0017377200000000, 0.0007513000000000 ] - [ -0.0005259400000000, 0.0002105300000000, 0.0008882500000000 ] - [ -0.0004402700000000, -0.0000420700000000, 0.0009024100000000 ] - [ -0.0004405200000000, 0.0001885200000000, 0.0008190600000000 ] - [ -0.0001302800000000, 0.0005214500000000, 0.0011892100000000 ] - [ -0.0017452100000000, 0.0028587600000000, 0.0026060800000000 ] - [ 0.0017378700000000, -0.0005589300000000, -0.0014673100000000 ] - [ -0.0022090500000000, -0.0017011600000000, 0.0007662000000000 ] - [ 0.0020309600000000, 0.0001250100000000, -0.0013932800000000 ] - [ 0.0011256500000000, 0.0001560100000000, -0.0021068400000000 ] - [ 0.0002012200000000, -0.0005022100000000, -0.0005744400000000 ] - [ 0.0007255800000000, -0.0013384500000000, -0.0026990500000000 ] - [ 0.0006198800000000, 0.0004722600000000, -0.0000603700000000 ] - [ 0.0003218800000000, -0.0010961000000000, 0.0056093900000000 ] - [ 0.0020610300000000, -0.0013884900000000, -0.0009551300000000 ] - [ -0.0005758200000000, -0.0001481200000000, 0.0013151300000000 ] - [ 0.0004096100000000, 0.0009088600000000, 0.0004556200000000 ] - [ 0.0016334000000000, 0.0003219400000000, -0.0005863900000000 ] - [ -0.0004573800000000, -0.0014782900000000, 0.0078191200000000 ] - [ 0.0002177300000000, -0.0001100800000000, 0.0004719900000000 ] - [ -0.0005927800000000, 0.0002204500000000, 0.0013795000000000 ] - [ 0.0037098800000000, 0.0010555400000000, -0.0016895500000000 ] - [ -0.0057290700000000, -0.0027475800000000, 0.0002887500000000 ] - [ 0.0037094400000000, -0.0008501900000000, -0.0010645900000000 ] - [ -0.0057629600000000, 0.0098658900000000, 0.0027313700000000 ] - [ 0.0005285800000000, 0.0008951600000000, 0.0004304300000000 ] - [ -0.0001059200000000, 0.0001761300000000, -0.0021005200000000 ] - [ 0.0005322600000000, 0.0003114900000000, -0.0000747800000000 ] - [ -0.0001048600000000, 0.0008226400000000, -0.0023939100000000 ] - [ 0.0012683800000000, 0.0003827500000000, -0.0002460500000000 ] - [ -0.0010813000000000, -0.0015995600000000, -0.0011186100000000 ] - [ 0.0025377700000000, -0.0012984700000000, 0.0008739100000000 ] - [ 0.0062616900000000, 0.0088135100000000, -0.0143704700000000 ] - [ 0.0008054500000000, -0.0003521900000000, -0.0008154300000000 ] - [ -0.0009201000000000, -0.0007915000000000, -0.0010450900000000 ] - [ 0.0020088200000000, -0.0005339400000000, -0.0000511200000000 ] - [ -0.0028032900000000, -0.0005879000000000, -0.0009515300000000 ]- atom: 65 displacement: [ -0.0099999653892828, 0.0000000000000000, -0.0000263099438588 ] forces: - [ -0.0190077200000000, -0.0158245100000000, 0.0022163400000000 ] - [ 0.0053789300000000, -0.0029350500000000, 0.0007637700000000 ] - [ -0.0086262700000000, -0.0064359800000000, 0.0001094600000000 ] - [ 0.0038475400000000, 0.0021160200000000, -0.0006285100000000 ] - [ -0.0007992800000000, -0.0010168500000000, -0.0024932800000000 ] - [ 0.0006330100000000, -0.0013935300000000, 0.0004054100000000 ] - [ -0.0010495700000000, -0.0007770900000000, -0.0020414300000000 ] - [ 0.0006393000000000, -0.0009039700000000, 0.0002894800000000 ] - [ -0.0170171200000000, -0.0007773000000000, -0.0028950700000000 ] - [ 0.0033870000000000, 0.0010426200000000, -0.0004141200000000 ] - [ -0.0023330600000000, 0.0021338800000000, 0.0001365300000000 ] - [ 0.0014722700000000, 0.0010934400000000, -0.0003194500000000 ] - [ -0.0020997700000000, 0.0021594600000000, -0.0097492900000000 ] - [ 0.0030117400000000, 0.0005871000000000, 0.0042330200000000 ] - [ -0.0008416000000000, 0.0014665100000000, -0.0027805600000000 ] - [ 0.0005509500000000, 0.0012402800000000, 0.0001370300000000 ] - [ 0.0027821800000000, -0.0001857800000000, 0.0009933200000000 ] - [ -0.0014121500000000, -0.0011291200000000, 0.0005583600000000 ] - [ 0.0122574900000000, -0.0012425200000000, 0.0020103100000000 ] - [ -0.0332558100000000, -0.0104829300000000, -0.0040707800000000 ] - [ 0.0003253800000000, -0.0006999500000000, 0.0010262300000000 ] - [ -0.0000685300000000, -0.0010450600000000, -0.0002300800000000 ] - [ 0.0005707800000000, -0.0013981400000000, 0.0025642200000000 ] - [ -0.0002739800000000, -0.0013287500000000, -0.0010093700000000 ] - [ 0.0032552500000000, 0.0034901600000000, 0.0045731300000000 ] - [ 0.0011760700000000, -0.0023039700000000, -0.0037826000000000 ] - [ 0.0009153900000000, -0.0003209800000000, 0.0022137100000000 ] - [ 0.0013233800000000, 0.0056919300000000, -0.0022771200000000 ] - [ 0.0020348600000000, 0.0012737100000000, -0.0000500600000000 ] - [ -0.0036440200000000, -0.0007184500000000, 0.0015332400000000 ] - [ 0.0021727000000000, 0.0007617800000000, 0.0000389900000000 ] - [ -0.0019295700000000, 0.0022981300000000, 0.0030894000000000 ] - [ -0.0009886000000000, 0.0016386200000000, 0.0001282700000000 ] - [ 0.0005610200000000, 0.0003233300000000, -0.0007654600000000 ] - [ 0.0066849000000000, -0.0172922000000000, -0.0157643800000000 ] - [ 0.0024960700000000, -0.0019617600000000, -0.0027524000000000 ] - [ 0.0000714200000000, 0.0004896100000000, -0.0006168900000000 ] - [ 0.0002249800000000, 0.0004356100000000, -0.0005507800000000 ] - [ 0.0003541600000000, 0.0001343100000000, -0.0007198200000000 ] - [ 0.0002006600000000, 0.0004497500000000, -0.0004332600000000 ] - [ 0.0023710300000000, 0.0022664900000000, -0.0019008200000000 ] - [ -0.0012961400000000, -0.0032989800000000, 0.0032227000000000 ] - [ 0.0007115700000000, 0.0002212100000000, 0.0004588500000000 ] - [ 0.0005301900000000, 0.0017054800000000, -0.0000337200000000 ] - [ -0.0002265500000000, 0.0004039400000000, 0.0007527200000000 ] - [ -0.0001358000000000, 0.0004916000000000, 0.0003778300000000 ] - [ -0.0002001200000000, 0.0004242700000000, 0.0006494300000000 ] - [ 0.0000849900000000, 0.0006252600000000, 0.0003629800000000 ] - [ -0.0026331800000000, -0.0015790700000000, 0.0008104900000000 ] - [ 0.0007746900000000, -0.0000542600000000, -0.0008811600000000 ] - [ -0.0013821700000000, -0.0006662100000000, -0.0001650100000000 ] - [ 0.0008293600000000, -0.0000778000000000, -0.0009267600000000 ] - [ 0.0010947400000000, 0.0002103100000000, -0.0013099300000000 ] - [ 0.0001524600000000, -0.0007164900000000, -0.0003338400000000 ] - [ -0.0001797600000000, -0.0010435800000000, -0.0009790500000000 ] - [ 0.0004513000000000, -0.0001290500000000, -0.0005092100000000 ] - [ 0.0010488000000000, -0.0010869500000000, 0.0012271000000000 ] - [ 0.0022277200000000, -0.0024621900000000, -0.0014210900000000 ] - [ -0.0001828600000000, -0.0002877000000000, 0.0007332800000000 ] - [ -0.0001516600000000, -0.0003967600000000, 0.0005179500000000 ] - [ 0.0008364100000000, -0.0011508700000000, 0.0000283400000000 ] - [ -0.0020715600000000, 0.0009798300000000, 0.0019981500000000 ] - [ 0.0001513600000000, -0.0006084500000000, 0.0003869700000000 ] - [ -0.0005466900000000, -0.0002922200000000, 0.0007722600000000 ] - [ 0.1053926900000000, 0.0385610800000000, -0.0070740200000000 ] - [ -0.0050088100000000, 0.0008034800000000, 0.0013451500000000 ] - [ 0.0021900700000000, 0.0010746000000000, 0.0002943300000000 ] - [ -0.0017787400000000, -0.0004186200000000, 0.0008546800000000 ] - [ 0.0001749000000000, 0.0002228100000000, 0.0034232500000000 ] - [ -0.0008142000000000, 0.0008794500000000, -0.0007490000000000 ] - [ 0.0002632900000000, 0.0004216000000000, 0.0016138100000000 ] - [ -0.0005027300000000, 0.0004196000000000, 0.0004801600000000 ] - [ 0.0022124900000000, 0.0011329800000000, 0.0045035200000000 ] - [ -0.0017188800000000, -0.0004029700000000, 0.0003787500000000 ] - [ 0.0018988200000000, -0.0014104900000000, 0.0010466800000000 ] - [ -0.0011485500000000, -0.0005811700000000, 0.0006087400000000 ] - [ 0.0022399700000000, -0.0014201500000000, 0.0061911800000000 ] - [ -0.0017186500000000, 0.0004308800000000, -0.0000637100000000 ] - [ 0.0018994100000000, -0.0001958300000000, 0.0016810400000000 ] - [ -0.0011502700000000, -0.0010026600000000, 0.0002374300000000 ] - [ -0.0028298100000000, -0.0060228400000000, 0.0007923600000000 ] - [ -0.0001993700000000, 0.0007083300000000, -0.0012209700000000 ] - [ -0.0247508600000000, 0.0276106300000000, 0.0238498000000000 ] - [ -0.0144793900000000, -0.0024860400000000, -0.0041865500000000 ] - [ 0.0006843000000000, 0.0002145800000000, -0.0009831600000000 ] - [ 0.0000979200000000, 0.0001655100000000, -0.0009624800000000 ] - [ -0.0001661900000000, 0.0004108500000000, -0.0001571100000000 ] - [ 0.0000208400000000, 0.0001316000000000, -0.0010325200000000 ] - [ -0.0077296500000000, -0.0035666900000000, 0.0019597100000000 ] - [ -0.0081689300000000, 0.0081343900000000, 0.0001134100000000 ] - [ -0.0008220200000000, 0.0009018900000000, 0.0005164800000000 ] - [ -0.0011473200000000, -0.0013469700000000, 0.0011289000000000 ] - [ -0.0002002100000000, 0.0001679800000000, 0.0010016600000000 ] - [ -0.0002935500000000, 0.0004170700000000, 0.0009764500000000 ] - [ -0.0002876500000000, 0.0001857800000000, 0.0010688700000000 ] - [ -0.0006014500000000, -0.0001412900000000, 0.0006966000000000 ] - [ 0.0025047500000000, -0.0032063800000000, -0.0044723500000000 ] - [ -0.0010078900000000, 0.0001800200000000, -0.0004255600000000 ] - [ 0.0029660400000000, 0.0012790400000000, -0.0026489900000000 ] - [ -0.0012948200000000, -0.0004978200000000, -0.0004982700000000 ] - [ -0.0003777500000000, -0.0005221800000000, 0.0002253400000000 ] - [ 0.0005246400000000, 0.0001233000000000, -0.0013037400000000 ] - [ 0.0000080200000000, 0.0009599900000000, 0.0008315700000000 ] - [ 0.0001098300000000, -0.0008456100000000, -0.0018099300000000 ] - [ -0.0010299300000000, 0.0007257600000000, -0.0037516700000000 ] - [ -0.0027995000000000, 0.0010068600000000, 0.0028308900000000 ] - [ -0.0001537200000000, -0.0002265700000000, 0.0005688900000000 ] - [ -0.0011440000000000, -0.0012782900000000, 0.0014227800000000 ] - [ -0.0023595000000000, -0.0007029200000000, 0.0024738900000000 ] - [ -0.0002926000000000, 0.0010771900000000, -0.0058872600000000 ] - [ -0.0009474400000000, -0.0002618300000000, 0.0014120000000000 ] - [ -0.0001438400000000, -0.0005876100000000, 0.0005046600000000 ] - [ -0.0034773300000000, 0.0000656200000000, 0.0000898000000000 ] - [ 0.0059185000000000, 0.0038966200000000, -0.0019051900000000 ] - [ -0.0034747200000000, 0.0019906300000000, -0.0005447100000000 ] - [ 0.0058990600000000, -0.0086751800000000, -0.0043340400000000 ] - [ -0.0002977500000000, 0.0002367900000000, -0.0020388500000000 ] - [ 0.0003248400000000, 0.0009649800000000, 0.0004834400000000 ] - [ -0.0002966300000000, 0.0008208700000000, -0.0015339600000000 ] - [ 0.0003245300000000, 0.0003132700000000, 0.0007723700000000 ] - [ -0.0010382400000000, -0.0015131000000000, -0.0013648700000000 ] - [ 0.0012952900000000, 0.0004710600000000, -0.0004978900000000 ] - [ -0.0023057500000000, 0.0001710600000000, -0.0024920300000000 ] - [ -0.0060308500000000, -0.0098263300000000, 0.0125939200000000 ] - [ -0.0005807500000000, -0.0007780800000000, -0.0007852000000000 ] - [ 0.0011360600000000, -0.0003375400000000, -0.0005621600000000 ] - [ -0.0017716700000000, -0.0005994800000000, -0.0015435200000000 ] - [ 0.0030171300000000, -0.0005536700000000, -0.0006567700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0138122100000000, 0.0399992700000000, -0.0097276500000000 ] - [ 0.0006249500000000, 0.0002795100000000, -0.0005365100000000 ] - [ 0.0017675200000000, -0.0145553700000000, -0.0020202600000000 ] - [ -0.0012625700000000, -0.0034401600000000, -0.0003296000000000 ] - [ -0.0001112500000000, 0.0000713100000000, -0.0007826100000000 ] - [ -0.0000559200000000, -0.0003286000000000, -0.0004471300000000 ] - [ -0.0006275900000000, -0.0030294700000000, 0.0004205500000000 ] - [ -0.0002009500000000, -0.0016103500000000, -0.0005113700000000 ] - [ 0.0029632200000000, 0.0190200300000000, -0.0089982100000000 ] - [ -0.0007330000000000, 0.0022554100000000, -0.0000642300000000 ] - [ 0.0013508700000000, -0.0046479600000000, -0.0025621200000000 ] - [ -0.0006425500000000, -0.0001503600000000, -0.0010152200000000 ] - [ -0.0018642700000000, 0.0080572800000000, -0.0046346600000000 ] - [ -0.0004516000000000, 0.0026152500000000, -0.0020208200000000 ] - [ -0.0000055200000000, -0.0027309800000000, 0.0030974900000000 ] - [ 0.0002517200000000, -0.0003249200000000, -0.0002743300000000 ] - [ -0.0036196200000000, -0.0041014000000000, -0.0008314200000000 ] - [ 0.0027859800000000, -0.0075462800000000, -0.0008654800000000 ] - [ 0.0043096100000000, 0.0044389200000000, 0.0029662600000000 ] - [ 0.0084250200000000, 0.0169324200000000, 0.0009708600000000 ] - [ -0.0000106500000000, -0.0022066300000000, 0.0001593300000000 ] - [ 0.0004078500000000, -0.0022457200000000, 0.0013594100000000 ] - [ 0.0012670600000000, 0.0002297100000000, 0.0012276300000000 ] - [ -0.0002406300000000, 0.0002862500000000, 0.0011821200000000 ] - [ -0.0039996000000000, 0.0023156600000000, -0.0036360900000000 ] - [ 0.0027162400000000, 0.0018009100000000, -0.0016281400000000 ] - [ 0.0027790500000000, -0.0009453400000000, 0.0019222900000000 ] - [ -0.0016666400000000, -0.0029284900000000, 0.0022648400000000 ] - [ -0.0008388200000000, 0.0022357500000000, 0.0011725400000000 ] - [ 0.0033113800000000, 0.0022699100000000, 0.0066412400000000 ] - [ 0.0003899900000000, -0.0003176200000000, 0.0001915900000000 ] - [ -0.0000335100000000, -0.0010785900000000, -0.0030578400000000 ] - [ 0.0025215400000000, -0.0021166700000000, -0.0022849900000000 ] - [ 0.0003679200000000, 0.0000949100000000, -0.0008509300000000 ] - [ 0.0160581800000000, 0.0023014900000000, -0.0118459500000000 ] - [ -0.0007607500000000, 0.0016058500000000, 0.0002127300000000 ] - [ 0.0004093500000000, 0.0001406600000000, -0.0006130500000000 ] - [ 0.0002317200000000, 0.0002797200000000, -0.0006160700000000 ] - [ -0.0007615400000000, 0.0013379900000000, 0.0001918300000000 ] - [ 0.0000760600000000, 0.0006142000000000, -0.0005145800000000 ] - [ -0.0018343400000000, -0.0005401400000000, 0.0016349400000000 ] - [ 0.0039246700000000, 0.0015956700000000, -0.0005490600000000 ] - [ 0.0000010300000000, 0.0000376200000000, 0.0008454600000000 ] - [ -0.0018909800000000, -0.0012749400000000, 0.0020052100000000 ] - [ 0.0000119100000000, 0.0006704700000000, 0.0003597000000000 ] - [ -0.0001004900000000, 0.0005260100000000, 0.0006686900000000 ] - [ -0.0001869900000000, 0.0002423700000000, 0.0007076800000000 ] - [ -0.0004317800000000, 0.0001959500000000, 0.0007389000000000 ] - [ 0.0026245400000000, 0.0003600400000000, -0.0042682500000000 ] - [ 0.0001180300000000, -0.0002891400000000, -0.0006316900000000 ] - [ -0.0022551400000000, -0.0019156100000000, 0.0003376000000000 ] - [ -0.0001120200000000, -0.0007322800000000, -0.0003374500000000 ] - [ -0.0016890800000000, -0.0016326400000000, 0.0008940600000000 ] - [ 0.0004652600000000, -0.0001236000000000, -0.0006728200000000 ] - [ 0.0000028400000000, -0.0008614700000000, -0.0008590200000000 ] - [ -0.0000434100000000, -0.0007119500000000, -0.0005913100000000 ] - [ 0.0000177100000000, -0.0000790600000000, 0.0008994500000000 ] - [ -0.0021879700000000, 0.0019743600000000, 0.0020373400000000 ] - [ -0.0000272900000000, -0.0009797300000000, 0.0001782000000000 ] - [ 0.0005629000000000, -0.0011473700000000, 0.0000616900000000 ] - [ -0.0002492400000000, -0.0003564100000000, 0.0006396200000000 ] - [ -0.0003077900000000, -0.0000695500000000, 0.0003471800000000 ] - [ -0.0002527500000000, -0.0004095600000000, 0.0006347100000000 ] - [ 0.0003261600000000, -0.0010880800000000, 0.0005743000000000 ] - [ -0.0381121300000000, -0.1109959900000000, 0.0284569800000000 ] - [ -0.0003562800000000, -0.0015363700000000, 0.0001947100000000 ] - [ -0.0006106100000000, 0.0055726700000000, 0.0013267800000000 ] - [ 0.0008723900000000, 0.0022304400000000, 0.0010793000000000 ] - [ 0.0002249600000000, -0.0012558600000000, 0.0010614000000000 ] - [ -0.0004246800000000, -0.0002648300000000, 0.0010684600000000 ] - [ 0.0000344900000000, 0.0020921000000000, -0.0002983800000000 ] - [ 0.0000358900000000, 0.0012492100000000, 0.0006752000000000 ] - [ -0.0009858100000000, -0.0052079600000000, 0.0052466400000000 ] - [ 0.0008875100000000, -0.0017214100000000, 0.0011140600000000 ] - [ 0.0002601000000000, 0.0026039900000000, 0.0003000400000000 ] - [ -0.0005532300000000, 0.0004615800000000, 0.0005945100000000 ] - [ 0.0015970600000000, -0.0051948900000000, -0.0097584400000000 ] - [ 0.0000512200000000, -0.0017213200000000, 0.0006365700000000 ] - [ -0.0009597400000000, 0.0026017300000000, 0.0021371500000000 ] - [ -0.0001287600000000, 0.0004604900000000, 0.0011708200000000 ] - [ 0.0064443700000000, 0.0154679800000000, -0.0042854800000000 ] - [ -0.0003882600000000, 0.0007713100000000, -0.0009280100000000 ] - [ -0.0261317600000000, 0.0114562800000000, 0.0183449900000000 ] - [ 0.0067799000000000, 0.0019156400000000, 0.0009938100000000 ] - [ 0.0001498500000000, 0.0007534700000000, -0.0004794400000000 ] - [ 0.0002928800000000, 0.0004530100000000, -0.0009854900000000 ] - [ 0.0001112400000000, 0.0020591100000000, -0.0058236700000000 ] - [ 0.0004881700000000, -0.0000160700000000, -0.0010572400000000 ] - [ 0.0068694000000000, -0.0025098400000000, 0.0017255700000000 ] - [ -0.0054102500000000, -0.0031302800000000, 0.0010348400000000 ] - [ -0.0013395500000000, 0.0026958400000000, 0.0010213000000000 ] - [ 0.0004581600000000, 0.0032153200000000, 0.0003708900000000 ] - [ -0.0002172000000000, -0.0006271100000000, 0.0008913900000000 ] - [ -0.0005006800000000, -0.0006998600000000, -0.0001714800000000 ] - [ -0.0005591700000000, 0.0009677000000000, 0.0008417900000000 ] - [ -0.0002170000000000, 0.0010837300000000, 0.0013767000000000 ] - [ 0.0012932000000000, 0.0059200800000000, 0.0072013000000000 ] - [ 0.0001193200000000, -0.0002067000000000, -0.0006991200000000 ] - [ -0.0011226100000000, 0.0061633900000000, -0.0052663000000000 ] - [ 0.0011381600000000, 0.0000853400000000, -0.0011843600000000 ] - [ 0.0019627200000000, 0.0006932500000000, -0.0021897600000000 ] - [ -0.0007082300000000, -0.0001919100000000, -0.0015228500000000 ] - [ 0.0004617700000000, -0.0000159700000000, -0.0003273600000000 ] - [ 0.0007479000000000, -0.0000416600000000, -0.0004454200000000 ] - [ -0.0019293400000000, -0.0029462700000000, 0.0009200200000000 ] - [ 0.0009623300000000, -0.0025333100000000, -0.0001201000000000 ] - [ -0.0002142000000000, 0.0015800000000000, 0.0011912200000000 ] - [ -0.0003052600000000, 0.0013633200000000, 0.0009153500000000 ] - [ -0.0007600400000000, -0.0018459100000000, 0.0014444800000000 ] - [ -0.0010036400000000, -0.0031248000000000, 0.0026104300000000 ] - [ 0.0004390900000000, 0.0008968200000000, 0.0003777300000000 ] - [ -0.0006228900000000, 0.0018128200000000, 0.0006455500000000 ] - [ 0.0015284100000000, 0.0010403900000000, -0.0016699500000000 ] - [ -0.0090893300000000, 0.0081032600000000, -0.0057885700000000 ] - [ -0.0003843100000000, 0.0010347100000000, -0.0008484600000000 ] - [ 0.0034506600000000, 0.0081391500000000, 0.0041293400000000 ] - [ 0.0003634300000000, 0.0006718300000000, 0.0002845300000000 ] - [ -0.0001425200000000, 0.0007119300000000, -0.0006308500000000 ] - [ -0.0002125700000000, 0.0006669300000000, -0.0013299600000000 ] - [ 0.0005086100000000, 0.0007056100000000, -0.0017412400000000 ] - [ 0.0010527600000000, 0.0003706400000000, 0.0000325000000000 ] - [ -0.0009193000000000, 0.0004664000000000, 0.0003039000000000 ] - [ -0.0006179400000000, -0.0011730400000000, -0.0014403600000000 ] - [ 0.0094626000000000, 0.0019598600000000, -0.0076773300000000 ] - [ 0.0003224300000000, -0.0003554600000000, -0.0009435300000000 ] - [ -0.0001103400000000, 0.0008130800000000, -0.0021455500000000 ] - [ 0.0001428100000000, -0.0007121400000000, -0.0008329500000000 ] - [ 0.0000975800000000, -0.0015499000000000, -0.0000952100000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0155155200000000, -0.0446691000000000, 0.0097466000000000 ] - [ -0.0009235000000000, -0.0023304700000000, -0.0005450500000000 ] - [ -0.0020568100000000, 0.0125236200000000, 0.0009143400000000 ] - [ 0.0009555000000000, 0.0014217900000000, -0.0007702700000000 ] - [ -0.0002131000000000, -0.0021178700000000, -0.0003305600000000 ] - [ -0.0002631500000000, -0.0017203700000000, -0.0006419500000000 ] - [ 0.0003206700000000, 0.0010355100000000, -0.0015134600000000 ] - [ -0.0001190200000000, -0.0004229400000000, -0.0005801200000000 ] - [ -0.0032563700000000, -0.0170315300000000, 0.0075736000000000 ] - [ 0.0004290600000000, -0.0002235500000000, -0.0010305700000000 ] - [ -0.0016708600000000, 0.0066991100000000, 0.0014878400000000 ] - [ 0.0003410800000000, 0.0021886700000000, -0.0000746200000000 ] - [ 0.0015436800000000, -0.0060524600000000, 0.0035484600000000 ] - [ 0.0001475800000000, -0.0005832800000000, 0.0009348700000000 ] - [ -0.0002989300000000, 0.0047814700000000, -0.0042275800000000 ] - [ -0.0005671800000000, 0.0023758500000000, -0.0008239900000000 ] - [ 0.0039809300000000, 0.0020886300000000, 0.0019308000000000 ] - [ -0.0024994200000000, 0.0055545000000000, 0.0019714500000000 ] - [ -0.0040104000000000, -0.0064913500000000, -0.0018766500000000 ] - [ -0.0076950300000000, -0.0189629800000000, 0.0002659100000000 ] - [ 0.0003297900000000, 0.0001804700000000, 0.0009313100000000 ] - [ -0.0000942200000000, 0.0001967900000000, -0.0002890700000000 ] - [ -0.0009664600000000, -0.0022604400000000, -0.0001554500000000 ] - [ 0.0005637000000000, -0.0023281700000000, -0.0000908200000000 ] - [ 0.0043235300000000, -0.0003223300000000, 0.0047629500000000 ] - [ -0.0024032100000000, 0.0002051800000000, 0.0027349100000000 ] - [ -0.0024653800000000, 0.0029901000000000, -0.0008232300000000 ] - [ 0.0019714300000000, 0.0049798000000000, -0.0011724100000000 ] - [ 0.0011573800000000, -0.0002180900000000, -0.0000880500000000 ] - [ -0.0030234900000000, -0.0002733800000000, -0.0055869900000000 ] - [ -0.0000686600000000, 0.0023590400000000, 0.0009002200000000 ] - [ 0.0003428600000000, 0.0031355700000000, 0.0041424600000000 ] - [ -0.0022530000000000, 0.0030391100000000, 0.0011680000000000 ] - [ -0.0000831400000000, 0.0008089200000000, -0.0002767300000000 ] - [ -0.0159009800000000, -0.0011842300000000, 0.0108036400000000 ] - [ 0.0010507100000000, -0.0007148500000000, -0.0013528100000000 ] - [ -0.0001241000000000, 0.0007626400000000, -0.0005162400000000 ] - [ 0.0000551800000000, 0.0006217300000000, -0.0005143700000000 ] - [ 0.0010628600000000, -0.0004503100000000, -0.0013270300000000 ] - [ 0.0002086600000000, 0.0002888400000000, -0.0006141200000000 ] - [ 0.0015625500000000, 0.0014445700000000, -0.0005039700000000 ] - [ -0.0042433000000000, -0.0007329300000000, 0.0017035300000000 ] - [ -0.0002847400000000, 0.0008685400000000, 0.0002812200000000 ] - [ 0.0016026700000000, 0.0021808300000000, -0.0008722200000000 ] - [ -0.0003013200000000, 0.0002277700000000, 0.0007719300000000 ] - [ -0.0001860000000000, 0.0003752700000000, 0.0004606800000000 ] - [ -0.0000987800000000, 0.0006622900000000, 0.0004214900000000 ] - [ 0.0001493600000000, 0.0007097400000000, 0.0003880600000000 ] - [ -0.0023706200000000, -0.0012970000000000, 0.0031656900000000 ] - [ 0.0001687800000000, -0.0006122700000000, -0.0004980900000000 ] - [ 0.0025368000000000, 0.0010218800000000, -0.0014692400000000 ] - [ 0.0004000400000000, -0.0001670200000000, -0.0007934400000000 ] - [ 0.0019811000000000, 0.0007345400000000, -0.0020335600000000 ] - [ -0.0001824900000000, -0.0007820000000000, -0.0004545100000000 ] - [ 0.0002878600000000, -0.0000357900000000, -0.0002723800000000 ] - [ 0.0003317600000000, -0.0001862300000000, -0.0005401600000000 ] - [ -0.0003172400000000, -0.0008119200000000, 0.0002342800000000 ] - [ 0.0019120100000000, -0.0028774900000000, -0.0009142500000000 ] - [ -0.0002583200000000, 0.0000809100000000, 0.0009535900000000 ] - [ -0.0008529800000000, 0.0002493600000000, 0.0010707200000000 ] - [ -0.0000329400000000, -0.0005478800000000, 0.0004869400000000 ] - [ 0.0000144700000000, -0.0008255000000000, 0.0007909800000000 ] - [ -0.0000315300000000, -0.0004938700000000, 0.0004934300000000 ] - [ -0.0006133300000000, 0.0001894300000000, 0.0005533400000000 ] - [ 0.0391915300000000, 0.1146905300000000, -0.0281117600000000 ] - [ 0.0001218100000000, 0.0026818600000000, 0.0014209700000000 ] - [ 0.0003954000000000, -0.0044668700000000, 0.0002757600000000 ] - [ -0.0011100500000000, -0.0011049200000000, 0.0005303800000000 ] - [ -0.0004609300000000, 0.0023988800000000, 0.0005589900000000 ] - [ 0.0002004900000000, 0.0014077900000000, 0.0005425400000000 ] - [ -0.0002568300000000, -0.0009722600000000, 0.0019201500000000 ] - [ -0.0002635000000000, -0.0001165400000000, 0.0009384500000000 ] - [ 0.0007583000000000, 0.0041315100000000, -0.0036140900000000 ] - [ -0.0011163600000000, 0.0005973000000000, 0.0004918200000000 ] - [ -0.0004710100000000, -0.0037479100000000, 0.0012986700000000 ] - [ 0.0003238500000000, -0.0016008100000000, 0.0010161200000000 ] - [ -0.0018093900000000, 0.0041465300000000, 0.0114448300000000 ] - [ -0.0002809600000000, 0.0005973300000000, 0.0009734100000000 ] - [ 0.0007385900000000, -0.0037503100000000, -0.0005249200000000 ] - [ -0.0000986400000000, -0.0016020000000000, 0.0004397000000000 ] - [ -0.0057849200000000, -0.0152848500000000, 0.0024451700000000 ] - [ 0.0011249700000000, -0.0003908200000000, -0.0009535000000000 ] - [ 0.0266596100000000, -0.0110886500000000, -0.0200800500000000 ] - [ -0.0061059900000000, -0.0015273600000000, -0.0028829300000000 ] - [ 0.0005880100000000, -0.0003760600000000, -0.0014111400000000 ] - [ 0.0004343300000000, -0.0000737500000000, -0.0008947300000000 ] - [ 0.0006179100000000, -0.0016890500000000, 0.0040211700000000 ] - [ 0.0002386800000000, 0.0003941900000000, -0.0008213600000000 ] - [ -0.0076419000000000, 0.0029423400000000, 0.0001248700000000 ] - [ 0.0046672800000000, 0.0035583600000000, 0.0008339900000000 ] - [ 0.0006059800000000, -0.0023317600000000, 0.0008573400000000 ] - [ -0.0011834400000000, -0.0028509900000000, 0.0015073600000000 ] - [ -0.0005135500000000, 0.0010127000000000, 0.0009953300000000 ] - [ -0.0002248200000000, 0.0010854100000000, 0.0020577100000000 ] - [ -0.0001708500000000, -0.0005960600000000, 0.0010413000000000 ] - [ -0.0005120100000000, -0.0007087700000000, 0.0005083300000000 ] - [ -0.0005704000000000, -0.0063355100000000, -0.0091846000000000 ] - [ 0.0006054900000000, -0.0001657300000000, -0.0011842800000000 ] - [ 0.0018427500000000, -0.0065124400000000, 0.0033253700000000 ] - [ -0.0004116600000000, -0.0004669000000000, -0.0006970500000000 ] - [ -0.0012387200000000, -0.0010669000000000, 0.0003237100000000 ] - [ 0.0014467500000000, -0.0001802100000000, -0.0003535000000000 ] - [ 0.0002669900000000, -0.0003623900000000, -0.0015478800000000 ] - [ -0.0000171100000000, -0.0003444300000000, -0.0014338700000000 ] - [ 0.0012402800000000, 0.0025782500000000, 0.0009939100000000 ] - [ -0.0017042600000000, 0.0021591700000000, 0.0020095600000000 ] - [ -0.0005237600000000, -0.0019630400000000, 0.0006859900000000 ] - [ -0.0004276500000000, -0.0017502600000000, 0.0009659200000000 ] - [ 0.0000257200000000, 0.0014733300000000, 0.0004387600000000 ] - [ 0.0002676400000000, 0.0027566700000000, -0.0007709000000000 ] - [ -0.0011834600000000, -0.0012787400000000, 0.0015122600000000 ] - [ -0.0001049600000000, -0.0021946600000000, 0.0012428400000000 ] - [ -0.0013164200000000, 0.0001007500000000, 0.0000609700000000 ] - [ 0.0094254500000000, -0.0070233000000000, 0.0042362200000000 ] - [ 0.0006066000000000, 0.0000953200000000, -0.0007615500000000 ] - [ -0.0031680300000000, -0.0069860100000000, -0.0056987200000000 ] - [ -0.0001398300000000, 0.0004652100000000, -0.0019018100000000 ] - [ 0.0003686400000000, 0.0004331900000000, -0.0009767100000000 ] - [ 0.0004433900000000, 0.0004602700000000, -0.0002837900000000 ] - [ -0.0002846200000000, 0.0004270100000000, 0.0001315600000000 ] - [ -0.0008386800000000, -0.0015015700000000, -0.0016507400000000 ] - [ 0.0011572300000000, -0.0015915000000000, -0.0019267900000000 ] - [ 0.0008484600000000, 0.0000356000000000, -0.0001703500000000 ] - [ -0.0092114600000000, -0.0031428400000000, 0.0060462000000000 ] - [ -0.0001030200000000, -0.0007718300000000, -0.0006607200000000 ] - [ 0.0003361100000000, -0.0019465600000000, 0.0005521000000000 ] - [ 0.0000785100000000, -0.0004257600000000, -0.0007703300000000 ] - [ 0.0001359500000000, 0.0004059800000000, -0.0015208900000000 ]- atom: 65 displacement: [ -0.0031526286780680, 0.0000000000000000, 0.0094900438575500 ] forces: - [ -0.0092857600000000, -0.0168805500000000, 0.0170158500000000 ] - [ 0.0013886500000000, -0.0010653400000000, 0.0007880500000000 ] - [ -0.0037424400000000, -0.0066206800000000, 0.0058273500000000 ] - [ 0.0008721200000000, -0.0011087500000000, 0.0007791900000000 ] - [ 0.0005887000000000, -0.0032148100000000, -0.0075472900000000 ] - [ -0.0008582500000000, -0.0014006900000000, -0.0017867400000000 ] - [ 0.0014948400000000, 0.0025589800000000, -0.0041069800000000 ] - [ -0.0007452100000000, -0.0007881000000000, -0.0015706700000000 ] - [ -0.0082323000000000, -0.0101965300000000, 0.0371149200000000 ] - [ 0.0011017800000000, 0.0009577500000000, 0.0007085000000000 ] - [ -0.0005186700000000, 0.0004173000000000, 0.0012832500000000 ] - [ 0.0004692500000000, 0.0009471600000000, 0.0001653500000000 ] - [ 0.0023495700000000, 0.0001486800000000, -0.0127245100000000 ] - [ -0.0017665000000000, 0.0007829900000000, -0.0019928900000000 ] - [ 0.0002808000000000, 0.0020504100000000, -0.0036133500000000 ] - [ -0.0006279500000000, 0.0012744700000000, -0.0011219400000000 ] - [ 0.0024506900000000, -0.0007015100000000, 0.0020835100000000 ] - [ -0.0014281400000000, 0.0003055700000000, 0.0029438800000000 ] - [ 0.0084946800000000, 0.0000967700000000, 0.0050919000000000 ] - [ -0.0014888100000000, -0.0014259000000000, 0.0179225500000000 ] - [ -0.0003845300000000, -0.0009655100000000, -0.0005218800000000 ] - [ 0.0006419200000000, -0.0011681700000000, -0.0014880600000000 ] - [ -0.0040934200000000, -0.0010663800000000, -0.0042114000000000 ] - [ 0.0014500800000000, -0.0010563000000000, -0.0031152600000000 ] - [ -0.0025665300000000, -0.0011992200000000, 0.0033634000000000 ] - [ 0.0056243300000000, -0.0029065400000000, 0.0014855600000000 ] - [ -0.0022180400000000, 0.0020949400000000, 0.0020876500000000 ] - [ 0.0028141600000000, 0.0056254900000000, 0.0000336800000000 ] - [ 0.0014152400000000, 0.0012624100000000, -0.0011637400000000 ] - [ -0.0035773800000000, 0.0034947000000000, -0.0039916700000000 ] - [ 0.0012163400000000, 0.0009583000000000, -0.0015917300000000 ] - [ -0.0010554300000000, -0.0000398800000000, -0.0011082800000000 ] - [ -0.0009485100000000, 0.0017183800000000, 0.0004369500000000 ] - [ 0.0001554200000000, 0.0004905600000000, -0.0004641100000000 ] - [ 0.0157178700000000, -0.0164035200000000, -0.0013093000000000 ] - [ 0.0002982800000000, 0.0003009700000000, -0.0004719000000000 ] - [ 0.0005419800000000, 0.0002563300000000, -0.0009441000000000 ] - [ 0.0001676700000000, 0.0004174500000000, -0.0006734700000000 ] - [ 0.0030284700000000, -0.0018741900000000, -0.0025077000000000 ] - [ 0.0000361100000000, 0.0004493200000000, -0.0006742000000000 ] - [ 0.0008519700000000, 0.0009429700000000, -0.0003263500000000 ] - [ -0.0021736000000000, -0.0011565300000000, 0.0028565700000000 ] - [ 0.0003024000000000, -0.0000672700000000, 0.0008234200000000 ] - [ -0.0011676500000000, -0.0000324000000000, 0.0017147700000000 ] - [ -0.0004295100000000, 0.0001719900000000, 0.0005123300000000 ] - [ 0.0005124700000000, 0.0009070800000000, -0.0000541100000000 ] - [ -0.0001951600000000, 0.0007828900000000, 0.0003360600000000 ] - [ 0.0005399900000000, 0.0009125000000000, -0.0000352700000000 ] - [ -0.0024999700000000, -0.0040273800000000, -0.0000980100000000 ] - [ 0.0002180200000000, -0.0004498500000000, -0.0004957500000000 ] - [ 0.0009345500000000, 0.0007246000000000, -0.0008418700000000 ] - [ 0.0003270200000000, -0.0003161800000000, -0.0007104500000000 ] - [ 0.0034107900000000, 0.0018352100000000, -0.0027190500000000 ] - [ -0.0000450900000000, -0.0005287700000000, -0.0005418200000000 ] - [ 0.0005060000000000, -0.0006187200000000, -0.0012675300000000 ] - [ 0.0000972600000000, -0.0004385000000000, -0.0005854300000000 ] - [ -0.0024866500000000, 0.0013388700000000, 0.0021535500000000 ] - [ 0.0024393800000000, -0.0023768500000000, -0.0009342900000000 ] - [ -0.0005025600000000, -0.0003196800000000, 0.0009136400000000 ] - [ -0.0000904800000000, -0.0004261700000000, 0.0006082000000000 ] - [ 0.0007515300000000, -0.0012095600000000, -0.0002841400000000 ] - [ -0.0003403400000000, -0.0009739000000000, -0.0004259100000000 ] - [ 0.0001860700000000, -0.0006502700000000, 0.0002949100000000 ] - [ -0.0003066800000000, -0.0002732800000000, 0.0005162600000000 ] - [ 0.0408271900000000, 0.0391205800000000, -0.1094523100000000 ] - [ -0.0021809300000000, 0.0000619000000000, -0.0006436200000000 ] - [ 0.0011058300000000, 0.0012273500000000, -0.0017882300000000 ] - [ -0.0006865200000000, 0.0005148500000000, -0.0000049800000000 ] - [ -0.0024996200000000, 0.0006937300000000, 0.0059391800000000 ] - [ 0.0011383600000000, 0.0009150100000000, 0.0021581000000000 ] - [ -0.0007599000000000, -0.0005285500000000, 0.0028222100000000 ] - [ 0.0000724300000000, 0.0003968100000000, 0.0014407800000000 ] - [ -0.0045068800000000, 0.0099646000000000, 0.0100020400000000 ] - [ 0.0002111000000000, -0.0003556900000000, 0.0008100700000000 ] - [ -0.0003063400000000, -0.0020883300000000, 0.0013817300000000 ] - [ 0.0001010100000000, -0.0009177200000000, 0.0009685700000000 ] - [ -0.0029063600000000, -0.0050842400000000, 0.0106222200000000 ] - [ -0.0002206000000000, -0.0005450800000000, 0.0006619800000000 ] - [ 0.0002965000000000, 0.0000232700000000, 0.0015742300000000 ] - [ -0.0002569000000000, -0.0005069000000000, 0.0008468200000000 ] - [ -0.0032964100000000, -0.0070911800000000, 0.0012163400000000 ] - [ 0.0005571500000000, 0.0002248300000000, -0.0012203800000000 ] - [ -0.0300992600000000, 0.0267850300000000, 0.0146406800000000 ] - [ 0.0008708500000000, 0.0006852200000000, -0.0003596000000000 ] - [ 0.0004663800000000, 0.0009334700000000, -0.0002966600000000 ] - [ 0.0003047800000000, 0.0002379800000000, -0.0006630900000000 ] - [ 0.0002263100000000, -0.0042608800000000, 0.0148418400000000 ] - [ 0.0003166600000000, 0.0001355200000000, -0.0005941700000000 ] - [ -0.0039144100000000, -0.0006166700000000, -0.0015430700000000 ] - [ -0.0024028700000000, 0.0021266300000000, -0.0026838400000000 ] - [ -0.0008536300000000, 0.0008444300000000, -0.0007778400000000 ] - [ 0.0002581300000000, -0.0003617000000000, -0.0009554100000000 ] - [ 0.0001338000000000, 0.0010121200000000, 0.0026076900000000 ] - [ -0.0006111800000000, 0.0002448500000000, 0.0026464600000000 ] - [ -0.0000945600000000, -0.0003960400000000, 0.0019907300000000 ] - [ -0.0006986000000000, 0.0000672800000000, 0.0020606900000000 ] - [ 0.0031774300000000, 0.0039339300000000, -0.0045026100000000 ] - [ -0.0007076800000000, 0.0001538200000000, -0.0016593300000000 ] - [ 0.0035432300000000, -0.0068294000000000, -0.0035903200000000 ] - [ -0.0006903900000000, -0.0004889200000000, -0.0015115600000000 ] - [ -0.0022522400000000, -0.0013205100000000, 0.0026060200000000 ] - [ 0.0014049800000000, -0.0004002100000000, -0.0001248000000000 ] - [ -0.0008392000000000, 0.0008483900000000, 0.0020008700000000 ] - [ 0.0008399100000000, -0.0000574100000000, -0.0003332100000000 ] - [ 0.0073078600000000, 0.0007012800000000, 0.0036222100000000 ] - [ -0.0030878900000000, 0.0007871400000000, 0.0024671800000000 ] - [ 0.0002072700000000, -0.0004384700000000, 0.0007915600000000 ] - [ -0.0011981900000000, -0.0012470800000000, 0.0013349900000000 ] - [ -0.0025579200000000, -0.0005921900000000, 0.0024176400000000 ] - [ 0.0026725900000000, 0.0007867100000000, 0.0023425200000000 ] - [ -0.0011232700000000, -0.0002793800000000, 0.0014446900000000 ] - [ 0.0001415900000000, -0.0002196000000000, 0.0009984700000000 ] - [ -0.0012661300000000, 0.0004562300000000, -0.0005017700000000 ] - [ 0.0052936000000000, -0.0030350100000000, -0.0012041400000000 ] - [ -0.0018714800000000, 0.0018352900000000, -0.0006958800000000 ] - [ 0.0029970900000000, 0.0023704400000000, -0.0019736600000000 ] - [ 0.0006704500000000, 0.0009577400000000, -0.0006575900000000 ] - [ -0.0013169700000000, 0.0015792100000000, 0.0007578000000000 ] - [ 0.0011479100000000, -0.0003858500000000, -0.0005017500000000 ] - [ -0.0010431500000000, 0.0003264200000000, 0.0008480500000000 ] - [ 0.0002806500000000, -0.0000652700000000, -0.0022061200000000 ] - [ 0.0001965500000000, 0.0008194200000000, -0.0025169100000000 ] - [ 0.0009491900000000, -0.0009369500000000, -0.0039645700000000 ] - [ -0.0145466100000000, -0.0099662600000000, -0.0004934400000000 ] - [ -0.0001272600000000, -0.0007669700000000, 0.0000959900000000 ] - [ 0.0002044000000000, -0.0017743600000000, 0.0008985900000000 ] - [ 0.0002117500000000, -0.0006072000000000, 0.0017153200000000 ] - [ 0.0008895900000000, 0.0001153900000000, 0.0020065000000000 ]- atom: 65 displacement: [ 0.0031526286780680, 0.0000000000000000, -0.0094900438575500 ] forces: - [ 0.0087728300000000, 0.0141480600000000, -0.0181044300000000 ] - [ -0.0016792000000000, -0.0009802900000000, -0.0018730300000000 ] - [ 0.0033859000000000, 0.0046125700000000, -0.0069207300000000 ] - [ -0.0011699400000000, -0.0009124400000000, -0.0018847400000000 ] - [ -0.0009152300000000, 0.0012112800000000, 0.0064913900000000 ] - [ 0.0005443000000000, -0.0006368100000000, 0.0007019900000000 ] - [ -0.0018291900000000, -0.0046247000000000, 0.0030356300000000 ] - [ 0.0004333600000000, -0.0012544600000000, 0.0004873400000000 ] - [ 0.0079800400000000, 0.0133898200000000, -0.0413064200000000 ] - [ -0.0014099200000000, 0.0010800700000000, -0.0018143700000000 ] - [ 0.0002202400000000, 0.0015994700000000, -0.0024012900000000 ] - [ -0.0007779900000000, 0.0010870400000000, -0.0012667400000000 ] - [ -0.0026648200000000, 0.0018756300000000, 0.0116402500000000 ] - [ 0.0014678600000000, 0.0012472000000000, 0.0009300900000000 ] - [ -0.0005922400000000, -0.0000197200000000, 0.0025493900000000 ] - [ 0.0003249000000000, 0.0007696800000000, 0.0000385600000000 ] - [ -0.0021418000000000, -0.0013373300000000, -0.0010002200000000 ] - [ 0.0017496800000000, -0.0023493300000000, -0.0018661100000000 ] - [ -0.0081859200000000, -0.0021058100000000, -0.0039920000000000 ] - [ 0.0017428900000000, -0.0006200800000000, -0.0169408000000000 ] - [ 0.0007089500000000, -0.0010669200000000, 0.0016101600000000 ] - [ -0.0003366800000000, -0.0008780400000000, 0.0025737700000000 ] - [ 0.0044652300000000, -0.0009589800000000, 0.0053380200000000 ] - [ -0.0011545100000000, -0.0009843400000000, 0.0042192900000000 ] - [ 0.0028708100000000, 0.0032366300000000, -0.0023028100000000 ] - [ -0.0053578200000000, 0.0049575300000000, -0.0004353900000000 ] - [ 0.0025398500000000, -0.0000744700000000, -0.0009996300000000 ] - [ -0.0025302300000000, -0.0036192200000000, 0.0010490200000000 ] - [ -0.0010964200000000, 0.0007676800000000, 0.0022770200000000 ] - [ 0.0038691100000000, -0.0014566000000000, 0.0051107200000000 ] - [ -0.0008901300000000, 0.0010653900000000, 0.0027028800000000 ] - [ 0.0013574500000000, 0.0020852200000000, 0.0022308800000000 ] - [ 0.0012420600000000, -0.0008166200000000, -0.0015730900000000 ] - [ 0.0001310300000000, 0.0004109900000000, -0.0006657700000000 ] - [ -0.0155423900000000, 0.0173509700000000, 0.0003959400000000 ] - [ -0.0000053300000000, 0.0005883500000000, -0.0006706500000000 ] - [ -0.0002585500000000, 0.0006472800000000, -0.0001831200000000 ] - [ 0.0001185200000000, 0.0004841200000000, -0.0004555200000000 ] - [ -0.0027655300000000, 0.0027947700000000, 0.0013923300000000 ] - [ 0.0002495900000000, 0.0004535500000000, -0.0004538200000000 ] - [ -0.0011474100000000, -0.0000495500000000, 0.0014672200000000 ] - [ 0.0019033300000000, 0.0020436300000000, -0.0017180800000000 ] - [ -0.0005847500000000, 0.0009694100000000, 0.0003058400000000 ] - [ 0.0008924900000000, 0.0009446000000000, -0.0005973000000000 ] - [ 0.0001489200000000, 0.0007345600000000, 0.0006146200000000 ] - [ -0.0008039600000000, -0.0000080600000000, 0.0011866800000000 ] - [ -0.0000879300000000, 0.0001172900000000, 0.0007937200000000 ] - [ -0.0008307600000000, -0.0000137700000000, 0.0011681400000000 ] - [ 0.0028194400000000, 0.0031504700000000, -0.0010661800000000 ] - [ 0.0000684700000000, -0.0004509200000000, -0.0006352000000000 ] - [ -0.0006452200000000, -0.0016403200000000, -0.0002905600000000 ] - [ -0.0000409700000000, -0.0005860900000000, -0.0004185300000000 ] - [ -0.0031128600000000, -0.0027297100000000, 0.0015883300000000 ] - [ 0.0003296300000000, -0.0003749800000000, -0.0005843200000000 ] - [ -0.0002269200000000, -0.0002888300000000, 0.0001413900000000 ] - [ 0.0001907400000000, -0.0004618700000000, -0.0005427800000000 ] - [ 0.0022090400000000, -0.0022506400000000, -0.0010393300000000 ] - [ -0.0027326500000000, 0.0014775600000000, 0.0020624500000000 ] - [ 0.0002183200000000, -0.0005846800000000, 0.0002136800000000 ] - [ -0.0001926500000000, -0.0004778800000000, 0.0005179700000000 ] - [ -0.0010367700000000, 0.0003083400000000, 0.0014157300000000 ] - [ 0.0000427300000000, 0.0000759000000000, 0.0015575800000000 ] - [ -0.0004720200000000, -0.0002513600000000, 0.0008357900000000 ] - [ 0.0000179700000000, -0.0006282300000000, 0.0006166600000000 ] - [ -0.0403199900000000, -0.0389215000000000, 0.1140922400000000 ] - [ 0.0019432800000000, 0.0010751000000000, 0.0022668600000000 ] - [ -0.0013307400000000, -0.0000884700000000, 0.0034126300000000 ] - [ 0.0004579700000000, 0.0006182100000000, 0.0016239900000000 ] - [ 0.0022995000000000, 0.0004334600000000, -0.0043535200000000 ] - [ -0.0013784100000000, 0.0002189300000000, -0.0005594700000000 ] - [ 0.0005476700000000, 0.0016692000000000, -0.0012235100000000 ] - [ -0.0003002700000000, 0.0007402300000000, 0.0001657500000000 ] - [ 0.0043435400000000, -0.0112319200000000, -0.0084810300000000 ] - [ -0.0004357000000000, -0.0007795100000000, 0.0008029400000000 ] - [ 0.0000878400000000, 0.0009739800000000, 0.0002325400000000 ] - [ -0.0003304600000000, -0.0002147700000000, 0.0006441200000000 ] - [ 0.0026477700000000, 0.0038766400000000, -0.0089536500000000 ] - [ -0.0000101900000000, -0.0005859700000000, 0.0009392300000000 ] - [ -0.0005079300000000, -0.0011539900000000, 0.0000280900000000 ] - [ 0.0000255800000000, -0.0006305200000000, 0.0007586500000000 ] - [ 0.0040330500000000, 0.0075003800000000, -0.0030821700000000 ] - [ 0.0001714900000000, 0.0001562400000000, -0.0006626700000000 ] - [ 0.0304559800000000, -0.0260441900000000, -0.0164282600000000 ] - [ -0.0002473700000000, -0.0003324500000000, -0.0015389000000000 ] - [ 0.0002668000000000, -0.0005688000000000, -0.0015883500000000 ] - [ 0.0004257300000000, 0.0001372700000000, -0.0012177000000000 ] - [ 0.0005091900000000, 0.0047004900000000, -0.0169474100000000 ] - [ 0.0004149400000000, 0.0002417600000000, -0.0012845200000000 ] - [ 0.0032246400000000, 0.0010079400000000, 0.0034180800000000 ] - [ 0.0016153000000000, -0.0017176400000000, 0.0045886700000000 ] - [ 0.0001203000000000, -0.0004611800000000, 0.0026649400000000 ] - [ -0.0010002100000000, 0.0007361700000000, 0.0028557800000000 ] - [ -0.0008786900000000, -0.0006456400000000, -0.0007354100000000 ] - [ -0.0001114100000000, 0.0001306500000000, -0.0007750900000000 ] - [ -0.0006446700000000, 0.0007798700000000, -0.0001132600000000 ] - [ -0.0000284600000000, 0.0003095100000000, -0.0001882000000000 ] - [ -0.0024534100000000, -0.0042949100000000, 0.0026614000000000 ] - [ 0.0014429300000000, -0.0005290800000000, -0.0002139600000000 ] - [ -0.0028301700000000, 0.0064919700000000, 0.0017660900000000 ] - [ 0.0014260200000000, 0.0001132300000000, -0.0003648800000000 ] - [ 0.0029727000000000, 0.0009305200000000, -0.0044959800000000 ] - [ -0.0006719900000000, 0.0000253300000000, -0.0017630900000000 ] - [ 0.0015808100000000, -0.0012162400000000, -0.0038922400000000 ] - [ -0.0001112900000000, -0.0003229700000000, -0.0015559900000000 ] - [ -0.0081067100000000, -0.0010974500000000, -0.0017240500000000 ] - [ 0.0023600100000000, -0.0011640100000000, -0.0005761500000000 ] - [ -0.0009458000000000, 0.0000685500000000, 0.0010950300000000 ] - [ 0.0004663500000000, 0.0008774500000000, 0.0005499000000000 ] - [ 0.0018231800000000, 0.0002129200000000, -0.0005429900000000 ] - [ -0.0033808600000000, -0.0011585500000000, -0.0004841800000000 ] - [ 0.0003874500000000, -0.0000927300000000, 0.0004339100000000 ] - [ -0.0008758600000000, -0.0001531600000000, 0.0008786600000000 ] - [ 0.0014940600000000, 0.0006855900000000, -0.0011225400000000 ] - [ -0.0050882300000000, 0.0042044100000000, -0.0004398000000000 ] - [ 0.0020844200000000, -0.0007045500000000, -0.0009197200000000 ] - [ -0.0027628500000000, -0.0013043500000000, 0.0003261900000000 ] - [ -0.0004519000000000, 0.0001720000000000, -0.0009469700000000 ] - [ 0.0015603400000000, -0.0004487800000000, -0.0023695000000000 ] - [ -0.0009332500000000, 0.0015303900000000, -0.0011097300000000 ] - [ 0.0012817900000000, 0.0008153400000000, -0.0024629300000000 ] - [ -0.0000605400000000, -0.0010670900000000, 0.0006058600000000 ] - [ 0.0000277400000000, -0.0019524900000000, 0.0009241900000000 ] - [ -0.0007344400000000, -0.0001941300000000, 0.0023707000000000 ] - [ 0.0149197700000000, 0.0089463700000000, -0.0010489300000000 ] - [ 0.0003433000000000, -0.0003634500000000, -0.0017079500000000 ] - [ 0.0000232400000000, 0.0006445300000000, -0.0025147200000000 ] - [ 0.0000003700000000, -0.0005263400000000, -0.0033436500000000 ] - [ -0.0006501900000000, -0.0012498800000000, -0.0036309100000000 ]- atom: 81 displacement: [ 0.0099999653892828, 0.0000000000000000, 0.0000263099438588 ] forces: - [ 0.0127498900000000, 0.0038632900000000, -0.0004142100000000 ] - [ -0.0054638000000000, 0.0008954500000000, -0.0018473600000000 ] - [ 0.0078006600000000, 0.0054559200000000, -0.0034771100000000 ] - [ -0.0039503300000000, -0.0044793300000000, 0.0002027900000000 ] - [ 0.0006757800000000, -0.0009148500000000, 0.0015249800000000 ] - [ -0.0010894800000000, -0.0007079200000000, -0.0015574400000000 ] - [ 0.0006350300000000, -0.0008712800000000, 0.0010743900000000 ] - [ -0.0008666700000000, -0.0012148600000000, -0.0014354000000000 ] - [ 0.0005492300000000, 0.0011382100000000, 0.0017852000000000 ] - [ -0.0010281500000000, 0.0010541100000000, -0.0013112800000000 ] - [ 0.0016404900000000, -0.0016111800000000, 0.0096191500000000 ] - [ -0.0030502100000000, 0.0011170100000000, -0.0056734800000000 ] - [ 0.0016324500000000, 0.0008118700000000, -0.0010132400000000 ] - [ -0.0017374500000000, 0.0011854100000000, -0.0007058200000000 ] - [ 0.0116722000000000, 0.0004444600000000, 0.0021026300000000 ] - [ -0.0033789200000000, 0.0010022500000000, -0.0007215900000000 ] - [ 0.0186619600000000, 0.0027009900000000, -0.0009339500000000 ] - [ -0.0115739100000000, -0.0020800800000000, -0.0013486200000000 ] - [ 0.0012199500000000, -0.0001303400000000, 0.0007440100000000 ] - [ -0.0023244200000000, -0.0016332900000000, -0.0000428600000000 ] - [ 0.0008811600000000, -0.0012487300000000, 0.0018934800000000 ] - [ -0.0006519700000000, -0.0008680300000000, -0.0011169300000000 ] - [ 0.0005858200000000, -0.0008557800000000, 0.0011838300000000 ] - [ -0.0001873700000000, -0.0010541500000000, 0.0001821700000000 ] - [ 0.0031504700000000, 0.0035530200000000, -0.0018632200000000 ] - [ -0.0018054700000000, 0.0003361100000000, 0.0014251500000000 ] - [ 0.0023619800000000, -0.0000176300000000, -0.0008094500000000 ] - [ -0.0025507500000000, 0.0014738800000000, 0.0011232700000000 ] - [ -0.0011786100000000, 0.0035329700000000, 0.0046563800000000 ] - [ -0.0014166800000000, -0.0011842800000000, -0.0038658800000000 ] - [ -0.0004399300000000, -0.0020720500000000, 0.0024897400000000 ] - [ -0.0007174700000000, 0.0019902200000000, -0.0012377600000000 ] - [ 0.1161144900000000, -0.0785030000000000, -0.0699991100000000 ] - [ -0.0022673800000000, 0.0022189300000000, 0.0010583500000000 ] - [ 0.0011488000000000, -0.0002073100000000, -0.0011567100000000 ] - [ -0.0003184000000000, 0.0006611300000000, -0.0003334400000000 ] - [ 0.0000779800000000, 0.0005493600000000, -0.0003569200000000 ] - [ 0.0000739900000000, 0.0004320600000000, -0.0006885300000000 ] - [ 0.0001545300000000, 0.0004802500000000, -0.0005118400000000 ] - [ 0.0000288400000000, 0.0005087600000000, -0.0005497300000000 ] - [ 0.0000810400000000, 0.0030491400000000, -0.0008413500000000 ] - [ -0.0027109100000000, -0.0015721500000000, 0.0026427800000000 ] - [ -0.0005871500000000, -0.0003311100000000, 0.0012433800000000 ] - [ -0.0009134000000000, 0.0006920700000000, 0.0005323600000000 ] - [ -0.0000291300000000, 0.0004892000000000, 0.0006114600000000 ] - [ -0.0001687000000000, 0.0004317600000000, 0.0004874300000000 ] - [ -0.0001965100000000, 0.0004021900000000, 0.0006133300000000 ] - [ -0.0002265000000000, 0.0004010500000000, 0.0005798200000000 ] - [ -0.0005088100000000, -0.0007219600000000, -0.0002781400000000 ] - [ 0.0000456000000000, -0.0002810400000000, -0.0007084500000000 ] - [ 0.0004313000000000, 0.0001486400000000, -0.0001005100000000 ] - [ -0.0000850300000000, -0.0008079300000000, -0.0006530200000000 ] - [ 0.0023357500000000, 0.0011905400000000, -0.0008685300000000 ] - [ -0.0005544600000000, -0.0008391200000000, -0.0002510600000000 ] - [ 0.0013118900000000, -0.0000316500000000, -0.0010627400000000 ] - [ -0.0005120200000000, -0.0008245800000000, -0.0002164000000000 ] - [ 0.0002440600000000, -0.0005453100000000, 0.0003261300000000 ] - [ -0.0005587700000000, -0.0002265000000000, 0.0008448400000000 ] - [ 0.0019074700000000, -0.0019984100000000, -0.0009549500000000 ] - [ -0.0013583800000000, 0.0003439200000000, 0.0012548400000000 ] - [ -0.0002501500000000, -0.0004204700000000, 0.0006618800000000 ] - [ -0.0000486000000000, -0.0005243700000000, 0.0004339000000000 ] - [ -0.0017921400000000, 0.0016193700000000, 0.0019303100000000 ] - [ -0.0006032400000000, -0.0001920300000000, 0.0000940200000000 ] - [ 0.0030892600000000, 0.0066548000000000, -0.0019820100000000 ] - [ 0.0004519400000000, -0.0001830400000000, 0.0011921500000000 ] - [ 0.0248227800000000, -0.0258197900000000, -0.0227864500000000 ] - [ 0.0147059900000000, 0.0069724100000000, 0.0063180000000000 ] - [ -0.0004279800000000, 0.0003490500000000, 0.0008055200000000 ] - [ 0.0001509000000000, 0.0004988400000000, 0.0008328400000000 ] - [ 0.0004226600000000, 0.0003120900000000, 0.0008264300000000 ] - [ 0.0002289200000000, 0.0006912600000000, 0.0008708300000000 ] - [ 0.0002410800000000, -0.0006668900000000, -0.0003415300000000 ] - [ 0.0001444600000000, -0.0009482800000000, 0.0013897900000000 ] - [ 0.0006430700000000, -0.0021556500000000, -0.0016842400000000 ] - [ -0.0002748400000000, 0.0005056000000000, 0.0018430000000000 ] - [ -0.0027121500000000, 0.0009018900000000, 0.0032842400000000 ] - [ 0.0015461000000000, -0.0013365800000000, 0.0002477400000000 ] - [ -0.0022446000000000, -0.0015071000000000, 0.0030495400000000 ] - [ 0.0012556300000000, -0.0003283000000000, 0.0001319500000000 ] - [ -0.2074315900000000, 0.0797573400000000, 0.0872912500000000 ] - [ 0.0047330200000000, -0.0003529600000000, -0.0015182400000000 ] - [ -0.0018073000000000, -0.0005778700000000, -0.0005023200000000 ] - [ 0.0020444800000000, 0.0008620300000000, -0.0009372700000000 ] - [ -0.0001198800000000, 0.0006047800000000, -0.0029763700000000 ] - [ 0.0011063000000000, -0.0000110600000000, 0.0003193200000000 ] - [ -0.0000558100000000, 0.0001152100000000, -0.0015873800000000 ] - [ 0.0008008100000000, 0.0002545300000000, -0.0006619900000000 ] - [ -0.0029015500000000, -0.0039714400000000, 0.0024034300000000 ] - [ 0.0032624500000000, 0.0013030300000000, -0.0002937500000000 ] - [ -0.0028865400000000, 0.0060550900000000, 0.0027449600000000 ] - [ 0.0032427200000000, -0.0010411800000000, 0.0010394500000000 ] - [ -0.0007359900000000, -0.0001902300000000, -0.0000381900000000 ] - [ 0.0001241700000000, 0.0004277200000000, 0.0018314200000000 ] - [ -0.0007355300000000, 0.0004825900000000, 0.0000669100000000 ] - [ 0.0001228900000000, 0.0000942700000000, 0.0014522900000000 ] - [ -0.0012782500000000, 0.0010885100000000, -0.0033080900000000 ] - [ 0.0018463700000000, -0.0009528200000000, -0.0003089800000000 ] - [ -0.0012420400000000, -0.0010702400000000, -0.0019565400000000 ] - [ 0.0014278000000000, 0.0003541700000000, -0.0004039300000000 ] - [ -0.0012553200000000, -0.0020284300000000, -0.0045308900000000 ] - [ 0.0018480800000000, -0.0001831400000000, -0.0005187000000000 ] - [ -0.0012437300000000, -0.0000159300000000, -0.0010512000000000 ] - [ 0.0014265300000000, -0.0001211200000000, -0.0008181500000000 ] - [ -0.0015462100000000, -0.0006924100000000, 0.0008869600000000 ] - [ 0.0005316500000000, -0.0000442900000000, 0.0008412300000000 ] - [ -0.0033412900000000, 0.0005054800000000, 0.0009812600000000 ] - [ 0.0019534600000000, -0.0003948100000000, 0.0014979800000000 ] - [ -0.0010881500000000, -0.0010299600000000, 0.0005442800000000 ] - [ 0.0004478700000000, 0.0004187500000000, 0.0015321800000000 ] - [ 0.0042652800000000, 0.0043419300000000, -0.0074376700000000 ] - [ 0.0012952100000000, -0.0006966300000000, 0.0024107000000000 ] - [ 0.0074034700000000, -0.0066379400000000, -0.0021249500000000 ] - [ 0.0080178100000000, 0.0056443100000000, -0.0003284700000000 ] - [ 0.0005780800000000, 0.0015355600000000, -0.0011706900000000 ] - [ 0.0008801500000000, -0.0002465300000000, 0.0001076800000000 ] - [ -0.0000501000000000, 0.0004188800000000, -0.0003231200000000 ] - [ 0.0000402200000000, 0.0007081300000000, -0.0010913800000000 ] - [ 0.0000372700000000, 0.0007622100000000, -0.0005390600000000 ] - [ 0.0003477200000000, 0.0004221700000000, -0.0010790700000000 ] - [ 0.0007896800000000, -0.0021407700000000, 0.0075041900000000 ] - [ 0.0025310000000000, 0.0007565900000000, -0.0028609000000000 ] - [ -0.0000979600000000, -0.0004099300000000, -0.0002684600000000 ] - [ 0.0008826800000000, -0.0005021400000000, -0.0014207000000000 ] - [ 0.0021043400000000, -0.0009570300000000, -0.0024364000000000 ] - [ 0.0000293800000000, -0.0011985100000000, 0.0023746400000000 ] - [ 0.0006945500000000, 0.0002396900000000, -0.0014030000000000 ] - [ -0.0001129400000000, -0.0008287400000000, -0.0003470200000000 ]- atom: 81 displacement: [ -0.0099999653892828, 0.0000000000000000, -0.0000263099438588 ] forces: - [ -0.0130806100000000, -0.0056079000000000, -0.0007596100000000 ] - [ 0.0051872500000000, -0.0029545300000000, 0.0007698000000000 ] - [ -0.0081633600000000, -0.0075803000000000, 0.0024059600000000 ] - [ 0.0036639700000000, 0.0024773700000000, -0.0013120700000000 ] - [ -0.0010054700000000, -0.0011093100000000, -0.0026202900000000 ] - [ 0.0007757400000000, -0.0013364900000000, 0.0004707400000000 ] - [ -0.0009655400000000, -0.0011721400000000, -0.0021678800000000 ] - [ 0.0005525500000000, -0.0008241900000000, 0.0003497000000000 ] - [ -0.0008513900000000, 0.0008963100000000, -0.0028995900000000 ] - [ 0.0007228900000000, 0.0009796300000000, 0.0002269900000000 ] - [ -0.0019529700000000, 0.0036696700000000, -0.0108077800000000 ] - [ 0.0027609900000000, 0.0009197300000000, 0.0046345600000000 ] - [ -0.0019684800000000, 0.0012299100000000, -0.0000801700000000 ] - [ 0.0014322200000000, 0.0008434300000000, -0.0004001100000000 ] - [ -0.0120275300000000, 0.0016313600000000, -0.0033174500000000 ] - [ 0.0030858200000000, 0.0010487300000000, -0.0003835200000000 ] - [ -0.0202286000000000, -0.0053556900000000, 0.0015089700000000 ] - [ 0.0119550900000000, 0.0001241200000000, 0.0025099400000000 ] - [ -0.0009200400000000, -0.0019113400000000, 0.0003431500000000 ] - [ 0.0026779100000000, -0.0004076300000000, 0.0011350900000000 ] - [ -0.0005752200000000, -0.0007802900000000, -0.0008206500000000 ] - [ 0.0009971900000000, -0.0011718500000000, 0.0022116900000000 ] - [ -0.0002732900000000, -0.0011800900000000, -0.0000971500000000 ] - [ 0.0005148800000000, -0.0009902700000000, 0.0009220300000000 ] - [ -0.0028727800000000, -0.0015398300000000, 0.0029651700000000 ] - [ 0.0021330500000000, 0.0017067800000000, -0.0003067200000000 ] - [ -0.0020740000000000, 0.0020516900000000, 0.0019087500000000 ] - [ 0.0028793600000000, 0.0005479800000000, -0.0000205200000000 ] - [ 0.0014803600000000, -0.0015270100000000, -0.0036196200000000 ] - [ 0.0017639400000000, 0.0032016000000000, 0.0049418700000000 ] - [ 0.0007541700000000, 0.0041286900000000, -0.0014102900000000 ] - [ 0.0010538700000000, 0.0000493100000000, 0.0023428600000000 ] - [ -0.1118702800000000, 0.0735800500000000, 0.0637618200000000 ] - [ 0.0025759000000000, -0.0013339600000000, -0.0022023400000000 ] - [ -0.0008643200000000, 0.0011069200000000, 0.0000272400000000 ] - [ 0.0006059000000000, 0.0002398900000000, -0.0007963000000000 ] - [ 0.0001978500000000, 0.0003608200000000, -0.0007684500000000 ] - [ 0.0002131700000000, 0.0004693400000000, -0.0004408000000000 ] - [ 0.0001324900000000, 0.0004203800000000, -0.0006187100000000 ] - [ 0.0002583500000000, 0.0003923800000000, -0.0005799800000000 ] - [ -0.0003893600000000, -0.0021731500000000, 0.0019897300000000 ] - [ 0.0024109100000000, 0.0024611800000000, -0.0014945800000000 ] - [ 0.0002941000000000, 0.0012390600000000, -0.0001085300000000 ] - [ 0.0006352400000000, 0.0002079800000000, 0.0005976000000000 ] - [ -0.0002594900000000, 0.0004113200000000, 0.0005183600000000 ] - [ -0.0001161600000000, 0.0004700700000000, 0.0006426700000000 ] - [ -0.0000901200000000, 0.0004994300000000, 0.0005163600000000 ] - [ -0.0000561600000000, 0.0005017200000000, 0.0005493700000000 ] - [ 0.0008048600000000, -0.0001727800000000, -0.0008540700000000 ] - [ 0.0002391100000000, -0.0006237700000000, -0.0004184400000000 ] - [ -0.0001486700000000, -0.0010556500000000, -0.0010308100000000 ] - [ 0.0003716200000000, -0.0000913800000000, -0.0004741000000000 ] - [ -0.0020661600000000, -0.0020889500000000, -0.0002443200000000 ] - [ 0.0008439500000000, -0.0000607700000000, -0.0008814000000000 ] - [ -0.0010364300000000, -0.0008772500000000, -0.0000622900000000 ] - [ 0.0008058500000000, -0.0000719700000000, -0.0009179900000000 ] - [ -0.0005326700000000, -0.0003560900000000, 0.0008050500000000 ] - [ 0.0002781100000000, -0.0006795400000000, 0.0002822700000000 ] - [ -0.0022161700000000, 0.0011119600000000, 0.0020945500000000 ] - [ 0.0010811800000000, -0.0012502000000000, -0.0001285900000000 ] - [ -0.0000360100000000, -0.0004819400000000, 0.0004673200000000 ] - [ -0.0002327900000000, -0.0003796600000000, 0.0006945900000000 ] - [ 0.0015133700000000, -0.0025306200000000, -0.0008118100000000 ] - [ 0.0003172800000000, -0.0007091600000000, 0.0010300400000000 ] - [ -0.0033134800000000, -0.0055559400000000, 0.0036052700000000 ] - [ -0.0006753200000000, 0.0013302100000000, 0.0004136700000000 ] - [ -0.0251653100000000, 0.0268753400000000, 0.0243382000000000 ] - [ -0.0151554100000000, -0.0059254100000000, -0.0047845200000000 ] - [ 0.0002020100000000, 0.0007840800000000, 0.0008013000000000 ] - [ -0.0003810800000000, 0.0006400200000000, 0.0007822500000000 ] - [ -0.0006406800000000, 0.0008447000000000, 0.0006828600000000 ] - [ -0.0004570900000000, 0.0004430000000000, 0.0007452700000000 ] - [ -0.0004734200000000, -0.0004684400000000, 0.0019550600000000 ] - [ -0.0003682100000000, -0.0001808800000000, 0.0002149400000000 ] - [ -0.0008690700000000, 0.0010402600000000, 0.0033005500000000 ] - [ 0.0000517400000000, -0.0016527900000000, -0.0002406900000000 ] - [ 0.0024657300000000, -0.0020861400000000, -0.0016963400000000 ] - [ -0.0017811800000000, 0.0002120900000000, 0.0013754800000000 ] - [ 0.0019984800000000, 0.0003985300000000, -0.0014555600000000 ] - [ -0.0014921200000000, -0.0008127400000000, 0.0014892800000000 ] - [ 0.2064221100000000, -0.0731408000000000, -0.0831884800000000 ] - [ -0.0040413700000000, 0.0007329300000000, -0.0003559800000000 ] - [ 0.0025496400000000, 0.0009663300000000, -0.0013754100000000 ] - [ -0.0013240300000000, -0.0004899200000000, -0.0009424200000000 ] - [ 0.0008690600000000, -0.0002413900000000, 0.0011001400000000 ] - [ -0.0003871400000000, 0.0003886300000000, -0.0022124500000000 ] - [ 0.0007952700000000, 0.0002684500000000, -0.0002943600000000 ] - [ -0.0000771600000000, 0.0001235200000000, -0.0012208700000000 ] - [ 0.0021968200000000, 0.0043670600000000, -0.0005346600000000 ] - [ -0.0039961100000000, -0.0009091700000000, 0.0021570500000000 ] - [ 0.0022152200000000, -0.0057117100000000, -0.0008715900000000 ] - [ -0.0040084600000000, 0.0014221400000000, 0.0008413400000000 ] - [ 0.0000105400000000, 0.0005689500000000, 0.0019295600000000 ] - [ -0.0008575400000000, -0.0000473900000000, 0.0000479400000000 ] - [ 0.0000114500000000, -0.0001080100000000, 0.0018242900000000 ] - [ -0.0008606100000000, 0.0002830800000000, 0.0004255700000000 ] - [ 0.0020051800000000, -0.0014828100000000, 0.0014418000000000 ] - [ -0.0011259900000000, 0.0005831200000000, -0.0015853900000000 ] - [ 0.0019919200000000, 0.0007040800000000, 0.0000787900000000 ] - [ -0.0007053900000000, -0.0007366400000000, -0.0014870100000000 ] - [ 0.0020207300000000, 0.0016482500000000, 0.0026618200000000 ] - [ -0.0011244400000000, -0.0001923600000000, -0.0013593500000000 ] - [ 0.0019947000000000, -0.0003599200000000, -0.0008273000000000 ] - [ -0.0007089600000000, -0.0002586700000000, -0.0010618100000000 ] - [ 0.0008238800000000, 0.0003216700000000, 0.0009974700000000 ] - [ -0.0012769700000000, -0.0003297600000000, 0.0010432800000000 ] - [ 0.0026344900000000, -0.0008884500000000, 0.0009054400000000 ] - [ -0.0027064100000000, 0.0000167000000000, 0.0003753400000000 ] - [ 0.0003682100000000, 0.0006601400000000, 0.0013424000000000 ] - [ -0.0011860700000000, -0.0007923500000000, 0.0003467700000000 ] - [ -0.0050362000000000, -0.0048043100000000, 0.0094384300000000 ] - [ -0.0020382800000000, 0.0003178900000000, -0.0005318500000000 ] - [ -0.0072836200000000, 0.0078788900000000, 0.0005343000000000 ] - [ -0.0076713300000000, -0.0044357700000000, -0.0012873600000000 ] - [ -0.0003413500000000, -0.0004092500000000, -0.0004409700000000 ] - [ -0.0006701800000000, 0.0013916200000000, -0.0017240100000000 ] - [ 0.0002808900000000, 0.0007142100000000, -0.0012904500000000 ] - [ 0.0001866300000000, 0.0004256800000000, -0.0005255200000000 ] - [ 0.0001941300000000, 0.0003737900000000, -0.0010733200000000 ] - [ -0.0001251100000000, 0.0007199800000000, -0.0005365500000000 ] - [ -0.0005424200000000, 0.0010303600000000, -0.0091975400000000 ] - [ -0.0023287200000000, -0.0019055400000000, 0.0012560000000000 ] - [ 0.0003263400000000, -0.0007203900000000, -0.0013419100000000 ] - [ -0.0006709800000000, -0.0006237300000000, -0.0001846400000000 ] - [ -0.0018902700000000, -0.0001729200000000, 0.0008466600000000 ] - [ 0.0001774600000000, 0.0000637500000000, -0.0039645300000000 ] - [ -0.0004695100000000, -0.0013802300000000, -0.0002014100000000 ] - [ 0.0003379600000000, -0.0003087800000000, -0.0012715700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023227600000000, 0.0117202000000000, -0.0021330800000000 ] - [ 0.0004325600000000, -0.0003651500000000, -0.0003683000000000 ] - [ 0.0012560300000000, -0.0135056500000000, -0.0008836800000000 ] - [ -0.0006189900000000, -0.0024124400000000, -0.0002325300000000 ] - [ -0.0001093400000000, -0.0001745900000000, -0.0014778600000000 ] - [ -0.0001953300000000, -0.0006761600000000, -0.0006064900000000 ] - [ -0.0006369900000000, -0.0028416600000000, -0.0001830300000000 ] - [ -0.0001355000000000, -0.0013558200000000, -0.0005429900000000 ] - [ -0.0000862700000000, -0.0018052100000000, 0.0032564000000000 ] - [ 0.0000259000000000, 0.0000245200000000, -0.0002662700000000 ] - [ -0.0013092200000000, 0.0065254000000000, -0.0069888900000000 ] - [ -0.0000166700000000, 0.0021449300000000, -0.0013387800000000 ] - [ 0.0010794400000000, -0.0041554500000000, -0.0024352300000000 ] - [ -0.0004987100000000, 0.0000009600000000, -0.0009732300000000 ] - [ 0.0006662300000000, 0.0134856100000000, -0.0033455200000000 ] - [ -0.0002928200000000, 0.0020478500000000, -0.0002280500000000 ] - [ 0.0043871100000000, 0.0112235200000000, 0.0005137100000000 ] - [ 0.0051441300000000, 0.0061153300000000, 0.0044532900000000 ] - [ 0.0019806300000000, -0.0057096600000000, 0.0000176700000000 ] - [ -0.0031242500000000, -0.0045076600000000, -0.0009358100000000 ] - [ -0.0003482300000000, 0.0000067200000000, 0.0004842300000000 ] - [ 0.0012009800000000, 0.0003957300000000, 0.0007453000000000 ] - [ 0.0004292100000000, -0.0019944200000000, 0.0008818100000000 ] - [ -0.0000433300000000, -0.0021419800000000, 0.0002067800000000 ] - [ 0.0023951900000000, 0.0021160900000000, 0.0048510200000000 ] - [ -0.0004184200000000, 0.0025522600000000, 0.0009309200000000 ] - [ -0.0005483700000000, -0.0007977300000000, -0.0020299300000000 ] - [ 0.0008661500000000, -0.0006780300000000, 0.0002840500000000 ] - [ 0.0024296500000000, 0.0013641800000000, -0.0009180600000000 ] - [ -0.0033403500000000, 0.0023926700000000, -0.0034130800000000 ] - [ -0.0010205000000000, -0.0007849600000000, 0.0013046900000000 ] - [ 0.0027696200000000, -0.0010253600000000, 0.0020688000000000 ] - [ -0.0736027700000000, 0.0890854100000000, 0.0541636300000000 ] - [ -0.0003634600000000, 0.0009304900000000, -0.0001771500000000 ] - [ 0.0020127300000000, -0.0015099300000000, -0.0018716000000000 ] - [ 0.0003158600000000, 0.0001940100000000, -0.0007561700000000 ] - [ -0.0004538300000000, 0.0010556200000000, -0.0002334700000000 ] - [ 0.0000827600000000, 0.0005671800000000, -0.0005276300000000 ] - [ 0.0004299900000000, 0.0001495000000000, -0.0006920600000000 ] - [ 0.0002165400000000, 0.0003152800000000, -0.0006209600000000 ] - [ 0.0033079600000000, 0.0007786400000000, -0.0003698400000000 ] - [ -0.0015294000000000, -0.0003766700000000, 0.0015145300000000 ] - [ -0.0018020800000000, -0.0007906000000000, 0.0025192900000000 ] - [ 0.0000953400000000, -0.0000187400000000, 0.0008576700000000 ] - [ -0.0000794500000000, 0.0005767200000000, 0.0005857700000000 ] - [ 0.0000109600000000, 0.0006791500000000, 0.0003781800000000 ] - [ -0.0002928300000000, 0.0002936400000000, 0.0006242400000000 ] - [ -0.0001564600000000, 0.0002665100000000, 0.0006747500000000 ] - [ -0.0010967700000000, -0.0012104800000000, 0.0001491700000000 ] - [ 0.0003273200000000, -0.0002929600000000, -0.0006314600000000 ] - [ -0.0001298400000000, -0.0009159500000000, -0.0008118700000000 ] - [ 0.0000431700000000, -0.0005985800000000, -0.0005679400000000 ] - [ 0.0017211900000000, 0.0000004300000000, -0.0031065200000000 ] - [ 0.0001170500000000, -0.0003956700000000, -0.0006341200000000 ] - [ -0.0016379600000000, -0.0018830000000000, 0.0005332300000000 ] - [ 0.0000414300000000, -0.0005637100000000, -0.0004713100000000 ] - [ 0.0002284500000000, -0.0009438300000000, 0.0005199500000000 ] - [ -0.0002831400000000, -0.0004305500000000, 0.0006722600000000 ] - [ -0.0005328300000000, 0.0001229300000000, 0.0005421800000000 ] - [ -0.0000047200000000, -0.0004432200000000, 0.0004716900000000 ] - [ 0.0003473500000000, -0.0009218900000000, 0.0002260000000000 ] - [ 0.0000237400000000, -0.0009969500000000, 0.0002192900000000 ] - [ -0.0010090600000000, 0.0016793900000000, 0.0011090400000000 ] - [ -0.0002285900000000, 0.0000829400000000, 0.0008350100000000 ] - [ 0.0061746800000000, 0.0160445600000000, -0.0048365100000000 ] - [ -0.0006394900000000, 0.0011481300000000, 0.0006673800000000 ] - [ -0.0274071500000000, 0.0119224400000000, 0.0195897200000000 ] - [ 0.0026122100000000, 0.0023068300000000, 0.0022492500000000 ] - [ -0.0001406500000000, 0.0011312100000000, 0.0015928200000000 ] - [ -0.0000918800000000, 0.0008304700000000, 0.0008671900000000 ] - [ -0.0003352600000000, 0.0024435600000000, -0.0040287200000000 ] - [ -0.0000554000000000, 0.0003634400000000, 0.0007691000000000 ] - [ 0.0010425400000000, -0.0003970900000000, 0.0000978900000000 ] - [ -0.0007720400000000, -0.0004171300000000, 0.0004444700000000 ] - [ -0.0004531400000000, 0.0003232700000000, 0.0018813400000000 ] - [ 0.0001959700000000, -0.0005696700000000, 0.0011348400000000 ] - [ 0.0013703000000000, 0.0058069400000000, 0.0083635800000000 ] - [ -0.0004264300000000, -0.0002915800000000, 0.0010194000000000 ] - [ -0.0031068100000000, 0.0055207600000000, -0.0044964600000000 ] - [ 0.0002570800000000, -0.0005861100000000, 0.0005662500000000 ] - [ 0.0742920400000000, -0.1606506300000000, -0.0560616900000000 ] - [ -0.0001789300000000, -0.0010397600000000, -0.0014442700000000 ] - [ -0.0004117100000000, 0.0039161600000000, -0.0004404700000000 ] - [ 0.0010447400000000, 0.0012470300000000, -0.0006831000000000 ] - [ 0.0007929500000000, -0.0012234100000000, -0.0001810500000000 ] - [ 0.0001622600000000, -0.0003023500000000, -0.0008340100000000 ] - [ 0.0002923700000000, 0.0013994000000000, -0.0016505900000000 ] - [ 0.0004303900000000, 0.0006271100000000, -0.0009793900000000 ] - [ -0.0062799300000000, 0.0061965900000000, -0.0018353700000000 ] - [ 0.0008685000000000, 0.0007215900000000, 0.0000197500000000 ] - [ 0.0037679800000000, 0.0061209000000000, 0.0037129900000000 ] - [ -0.0014769600000000, 0.0007306000000000, 0.0006547400000000 ] - [ -0.0006636000000000, 0.0002839500000000, 0.0011487200000000 ] - [ -0.0002716700000000, 0.0002442800000000, 0.0017097000000000 ] - [ 0.0000165500000000, 0.0002875300000000, 0.0007530200000000 ] - [ -0.0006024300000000, 0.0002485300000000, 0.0005648000000000 ] - [ 0.0022190200000000, -0.0019329500000000, -0.0062067200000000 ] - [ 0.0003619900000000, -0.0008103600000000, -0.0010872700000000 ] - [ 0.0001985800000000, 0.0021725500000000, 0.0000080800000000 ] - [ 0.0002950600000000, 0.0004625700000000, -0.0007942500000000 ] - [ -0.0009361800000000, -0.0019179300000000, 0.0029975400000000 ] - [ 0.0011357100000000, -0.0008089800000000, -0.0005529700000000 ] - [ 0.0012508500000000, 0.0021660900000000, -0.0014897300000000 ] - [ -0.0001769900000000, 0.0004589500000000, -0.0011594300000000 ] - [ -0.0008729100000000, 0.0005152600000000, 0.0002169300000000 ] - [ -0.0002267300000000, -0.0001555800000000, 0.0008244100000000 ] - [ 0.0003305800000000, -0.0007881500000000, 0.0017474300000000 ] - [ -0.0005728800000000, -0.0002825700000000, 0.0010325600000000 ] - [ -0.0012169800000000, 0.0006567400000000, 0.0014033500000000 ] - [ 0.0002430100000000, 0.0006905200000000, 0.0015474000000000 ] - [ 0.0042275300000000, -0.0016679700000000, -0.0023513200000000 ] - [ -0.0008734700000000, -0.0009284700000000, 0.0002991000000000 ] - [ -0.0036361400000000, -0.0021672000000000, -0.0011897500000000 ] - [ 0.0081322800000000, -0.0028138400000000, -0.0001668200000000 ] - [ 0.0008168100000000, 0.0030867300000000, -0.0012531500000000 ] - [ -0.0014302400000000, 0.0036109200000000, -0.0007430300000000 ] - [ 0.0000940300000000, -0.0002585500000000, -0.0016865400000000 ] - [ 0.0003463700000000, -0.0003298800000000, -0.0007901400000000 ] - [ 0.0001109500000000, 0.0013514200000000, -0.0001890000000000 ] - [ -0.0002196200000000, 0.0014691400000000, -0.0007870000000000 ] - [ -0.0007942700000000, -0.0033376400000000, -0.0001405900000000 ] - [ -0.0010922500000000, -0.0029223000000000, -0.0001719500000000 ] - [ 0.0001501900000000, 0.0012090500000000, -0.0010618000000000 ] - [ 0.0012106600000000, 0.0009999500000000, -0.0015621900000000 ] - [ 0.0006245200000000, -0.0022303100000000, -0.0010562700000000 ] - [ -0.0011794700000000, -0.0035167200000000, -0.0002109600000000 ] - [ 0.0001895600000000, 0.0005255700000000, -0.0008781100000000 ] - [ 0.0005224000000000, 0.0014372700000000, -0.0007048000000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018934100000000, -0.0123646000000000, 0.0005809000000000 ] - [ -0.0007389500000000, -0.0016586100000000, -0.0007186400000000 ] - [ -0.0016708400000000, 0.0114568200000000, -0.0001276500000000 ] - [ 0.0003082800000000, 0.0003411400000000, -0.0008543700000000 ] - [ -0.0002155300000000, -0.0018434400000000, 0.0003742600000000 ] - [ -0.0001222800000000, -0.0013576600000000, -0.0004858700000000 ] - [ 0.0003147900000000, 0.0007911400000000, -0.0009126800000000 ] - [ -0.0001831800000000, -0.0006926500000000, -0.0005514100000000 ] - [ -0.0002178200000000, 0.0038241100000000, -0.0043204700000000 ] - [ -0.0003270900000000, 0.0020074700000000, -0.0008213700000000 ] - [ 0.0009970600000000, -0.0044518900000000, 0.0058071900000000 ] - [ -0.0002947900000000, -0.0001039700000000, 0.0002242200000000 ] - [ -0.0013856000000000, 0.0061560000000000, 0.0013141900000000 ] - [ 0.0001804900000000, 0.0020314700000000, -0.0001306200000000 ] - [ -0.0009699800000000, -0.0113904700000000, 0.0024090400000000 ] - [ -0.0000188500000000, 0.0000041600000000, -0.0008622200000000 ] - [ -0.0041220900000000, -0.0131982500000000, 0.0005388400000000 ] - [ -0.0047593300000000, -0.0080853900000000, -0.0033208200000000 ] - [ -0.0016404100000000, 0.0036498900000000, 0.0010668700000000 ] - [ 0.0034152300000000, 0.0024586400000000, 0.0020148000000000 ] - [ 0.0006626400000000, -0.0020332000000000, 0.0005996400000000 ] - [ -0.0008712600000000, -0.0024392300000000, 0.0003416800000000 ] - [ -0.0001078900000000, -0.0000418400000000, 0.0002140600000000 ] - [ 0.0003601500000000, 0.0000962000000000, 0.0008807900000000 ] - [ -0.0020707000000000, -0.0000530400000000, -0.0037292900000000 ] - [ 0.0007221900000000, -0.0004988600000000, 0.0001762900000000 ] - [ 0.0008533100000000, 0.0028142700000000, 0.0031449200000000 ] - [ -0.0005573800000000, 0.0026824300000000, 0.0008107100000000 ] - [ -0.0020991600000000, 0.0006718900000000, 0.0019988600000000 ] - [ 0.0036280700000000, -0.0003296000000000, 0.0044814400000000 ] - [ 0.0013390400000000, 0.0027910500000000, -0.0002075300000000 ] - [ -0.0024740400000000, 0.0030582200000000, -0.0009768700000000 ] - [ 0.0783920100000000, -0.0893446600000000, -0.0585978100000000 ] - [ 0.0006432200000000, -0.0000202100000000, -0.0009452100000000 ] - [ -0.0017106800000000, 0.0023944600000000, 0.0007314000000000 ] - [ -0.0000286700000000, 0.0007071500000000, -0.0003733100000000 ] - [ 0.0007321400000000, -0.0001451500000000, -0.0008935400000000 ] - [ 0.0002054400000000, 0.0003327400000000, -0.0006034200000000 ] - [ -0.0001394500000000, 0.0007487000000000, -0.0004406200000000 ] - [ 0.0000700800000000, 0.0005863000000000, -0.0005088100000000 ] - [ -0.0035626100000000, 0.0001367800000000, 0.0014897700000000 ] - [ 0.0012394500000000, 0.0012798500000000, -0.0003854000000000 ] - [ 0.0015224200000000, 0.0016895800000000, -0.0014041000000000 ] - [ -0.0003837400000000, 0.0009101700000000, 0.0002804100000000 ] - [ -0.0002055300000000, 0.0003268100000000, 0.0005434400000000 ] - [ -0.0002963500000000, 0.0002244700000000, 0.0007509800000000 ] - [ 0.0000038400000000, 0.0006054100000000, 0.0005069600000000 ] - [ -0.0001284000000000, 0.0006347200000000, 0.0004537100000000 ] - [ 0.0013850500000000, 0.0003106900000000, -0.0012732100000000 ] - [ -0.0000386700000000, -0.0006057100000000, -0.0004997700000000 ] - [ 0.0004095200000000, 0.0000051700000000, -0.0003191000000000 ] - [ 0.0002435400000000, -0.0003052600000000, -0.0005616800000000 ] - [ -0.0014195000000000, -0.0008893800000000, 0.0019545200000000 ] - [ 0.0001695500000000, -0.0005052800000000, -0.0004956100000000 ] - [ 0.0019347600000000, 0.0009824300000000, -0.0016675900000000 ] - [ 0.0002436200000000, -0.0003401400000000, -0.0006568600000000 ] - [ -0.0005143700000000, 0.0000404300000000, 0.0006124000000000 ] - [ -0.0000029500000000, -0.0004719800000000, 0.0004575500000000 ] - [ 0.0002487900000000, -0.0010289500000000, 0.0005836200000000 ] - [ -0.0002792400000000, -0.0004587200000000, 0.0006565400000000 ] - [ -0.0006277900000000, 0.0000156600000000, 0.0008999000000000 ] - [ -0.0003126500000000, 0.0000930300000000, 0.0009098500000000 ] - [ 0.0007148100000000, -0.0025708100000000, 0.0000272900000000 ] - [ -0.0000539300000000, -0.0009871900000000, 0.0002939400000000 ] - [ -0.0063326800000000, -0.0147061200000000, 0.0063864100000000 ] - [ 0.0004053300000000, -0.0000132200000000, 0.0009417600000000 ] - [ 0.0271508900000000, -0.0106267500000000, -0.0179601900000000 ] - [ -0.0027594800000000, -0.0011361900000000, -0.0006086300000000 ] - [ -0.0000865400000000, 0.0000025000000000, 0.0000284700000000 ] - [ -0.0001377700000000, 0.0003049000000000, 0.0007466500000000 ] - [ 0.0001222900000000, -0.0013038900000000, 0.0055665100000000 ] - [ -0.0001715000000000, 0.0007744800000000, 0.0008433700000000 ] - [ -0.0012595700000000, -0.0007431200000000, 0.0015088800000000 ] - [ 0.0005439100000000, -0.0007199900000000, 0.0011617900000000 ] - [ 0.0002314600000000, -0.0014370600000000, -0.0002630100000000 ] - [ -0.0004285300000000, -0.0005578700000000, 0.0004792000000000 ] - [ -0.0015712600000000, -0.0068701900000000, -0.0066506100000000 ] - [ 0.0001975600000000, -0.0008436600000000, 0.0005931800000000 ] - [ 0.0029318200000000, -0.0067341800000000, 0.0061825400000000 ] - [ -0.0004830400000000, -0.0005449100000000, 0.0010407800000000 ] - [ -0.0788569400000000, 0.1602887400000000, 0.0578086200000000 ] - [ 0.0009041400000000, 0.0014035900000000, -0.0004457900000000 ] - [ 0.0011324600000000, -0.0035095800000000, -0.0014330200000000 ] - [ -0.0003064000000000, -0.0008596800000000, -0.0011966800000000 ] - [ -0.0000507200000000, 0.0015824200000000, -0.0016963600000000 ] - [ 0.0005612300000000, 0.0006757400000000, -0.0010432700000000 ] - [ 0.0004398300000000, -0.0010096400000000, -0.0002381200000000 ] - [ 0.0002978600000000, -0.0002461700000000, -0.0008998800000000 ] - [ 0.0054739300000000, -0.0057500600000000, 0.0036713900000000 ] - [ -0.0015969100000000, -0.0003499400000000, 0.0018606300000000 ] - [ -0.0045572700000000, -0.0058258600000000, -0.0018887700000000 ] - [ 0.0007351800000000, -0.0003414500000000, 0.0012229400000000 ] - [ -0.0000709200000000, 0.0000905700000000, 0.0007360500000000 ] - [ -0.0004537800000000, 0.0001305900000000, 0.0001747100000000 ] - [ -0.0007431400000000, 0.0000938400000000, 0.0011296700000000 ] - [ -0.0001276100000000, 0.0001343100000000, 0.0013206800000000 ] - [ -0.0014870200000000, 0.0015133500000000, 0.0042873300000000 ] - [ 0.0003685800000000, 0.0004253400000000, -0.0007971000000000 ] - [ 0.0005460400000000, -0.0025258700000000, -0.0018947700000000 ] - [ 0.0004321600000000, -0.0008318400000000, -0.0010874400000000 ] - [ 0.0016532200000000, 0.0015280900000000, -0.0048342800000000 ] - [ -0.0003997200000000, 0.0004268900000000, -0.0013253800000000 ] - [ -0.0005285600000000, -0.0025319500000000, -0.0003800200000000 ] - [ 0.0009116800000000, -0.0008356300000000, -0.0007187400000000 ] - [ 0.0001384800000000, -0.0008913800000000, 0.0016595100000000 ] - [ -0.0005105100000000, -0.0002227000000000, 0.0010627800000000 ] - [ -0.0010586500000000, 0.0004177800000000, 0.0001435500000000 ] - [ -0.0001593500000000, -0.0000923200000000, 0.0008517700000000 ] - [ 0.0004765500000000, -0.0010305500000000, 0.0004841400000000 ] - [ -0.0009630200000000, -0.0010676800000000, 0.0003346000000000 ] - [ -0.0049341300000000, 0.0013445300000000, 0.0042132500000000 ] - [ 0.0001392800000000, 0.0005589000000000, 0.0015773800000000 ] - [ 0.0038206000000000, 0.0032864200000000, -0.0004245500000000 ] - [ -0.0078571500000000, 0.0038785900000000, -0.0014283400000000 ] - [ -0.0006056300000000, -0.0019406200000000, -0.0003496300000000 ] - [ 0.0016558900000000, -0.0024553800000000, -0.0008752100000000 ] - [ 0.0001312700000000, 0.0013832100000000, 0.0000723800000000 ] - [ -0.0001129700000000, 0.0014573500000000, -0.0008223600000000 ] - [ 0.0001174500000000, -0.0002118500000000, -0.0014275300000000 ] - [ 0.0004439300000000, -0.0003229300000000, -0.0008227500000000 ] - [ 0.0010306600000000, 0.0021878000000000, -0.0014297700000000 ] - [ 0.0013062600000000, 0.0017717700000000, -0.0014316600000000 ] - [ 0.0000689800000000, -0.0023343400000000, -0.0005546900000000 ] - [ -0.0009800300000000, -0.0021147100000000, -0.0000522400000000 ] - [ -0.0004005900000000, 0.0010889200000000, -0.0005500400000000 ] - [ 0.0013777700000000, 0.0023658800000000, -0.0014108500000000 ] - [ 0.0000362100000000, -0.0016502500000000, -0.0007321100000000 ] - [ -0.0002859500000000, -0.0025702500000000, -0.0009022100000000 ]- atom: 81 displacement: [ -0.0031526286780680, 0.0000000000000000, 0.0094900438575500 ] forces: - [ -0.0045919800000000, -0.0052212800000000, 0.0104070100000000 ] - [ 0.0014853100000000, -0.0011687600000000, 0.0007867100000000 ] - [ -0.0049189500000000, -0.0075772600000000, 0.0076833700000000 ] - [ 0.0010976700000000, -0.0008734500000000, 0.0006233100000000 ] - [ 0.0002215100000000, -0.0025738100000000, -0.0051874100000000 ] - [ -0.0007175800000000, -0.0012750900000000, -0.0015773900000000 ] - [ 0.0013680800000000, 0.0022586200000000, -0.0043557300000000 ] - [ -0.0006521500000000, -0.0009026100000000, -0.0014619800000000 ] - [ 0.0001069100000000, 0.0014645800000000, -0.0027373200000000 ] - [ -0.0003442300000000, 0.0011331300000000, -0.0007278500000000 ] - [ 0.0020081700000000, 0.0019422100000000, -0.0127246800000000 ] - [ -0.0016473700000000, 0.0006003500000000, -0.0013929500000000 ] - [ -0.0003833400000000, 0.0002808700000000, 0.0002820300000000 ] - [ 0.0003162400000000, 0.0008640000000000, -0.0001974000000000 ] - [ -0.0053507300000000, -0.0026326500000000, 0.0129818900000000 ] - [ 0.0009725700000000, 0.0011388800000000, 0.0002552400000000 ] - [ -0.0021481000000000, -0.0011912200000000, 0.0125587400000000 ] - [ 0.0084645300000000, 0.0025022600000000, 0.0058019100000000 ] - [ -0.0007190500000000, -0.0007866900000000, 0.0018302900000000 ] - [ 0.0018456100000000, -0.0010628400000000, 0.0017891700000000 ] - [ 0.0008395100000000, -0.0009782900000000, -0.0024525200000000 ] - [ -0.0030862200000000, -0.0016711000000000, -0.0036203700000000 ] - [ 0.0003854100000000, -0.0010636800000000, -0.0007642100000000 ] - [ -0.0001658800000000, -0.0009685100000000, -0.0003743800000000 ] - [ -0.0026400400000000, 0.0034586400000000, -0.0025490800000000 ] - [ 0.0014342000000000, 0.0016930200000000, -0.0010592500000000 ] - [ -0.0012286500000000, -0.0000912700000000, -0.0004449700000000 ] - [ 0.0016143300000000, 0.0004513500000000, -0.0014859300000000 ] - [ 0.0038045600000000, -0.0012824800000000, 0.0003389900000000 ] - [ -0.0026006100000000, -0.0010526100000000, 0.0030782700000000 ] - [ 0.0022482500000000, 0.0041669500000000, 0.0005590600000000 ] - [ -0.0021547200000000, 0.0021847500000000, 0.0019895100000000 ] - [ -0.0954108400000000, 0.0743017700000000, 0.0890777000000000 ] - [ 0.0004469900000000, 0.0002377600000000, -0.0006989600000000 ] - [ -0.0006520200000000, 0.0010324400000000, 0.0000647900000000 ] - [ 0.0002076800000000, 0.0004112500000000, -0.0005607400000000 ] - [ 0.0024012700000000, -0.0013329800000000, -0.0021300100000000 ] - [ 0.0000359000000000, 0.0004903000000000, -0.0006388200000000 ] - [ 0.0004413400000000, 0.0003020500000000, -0.0008594400000000 ] - [ 0.0001726800000000, 0.0004186400000000, -0.0006384600000000 ] - [ -0.0012363000000000, -0.0007706600000000, 0.0024380800000000 ] - [ 0.0003777500000000, 0.0008262600000000, 0.0002456200000000 ] - [ -0.0008538100000000, 0.0003115600000000, 0.0015777800000000 ] - [ 0.0001778400000000, -0.0001750000000000, 0.0010851100000000 ] - [ 0.0002669000000000, 0.0007891000000000, 0.0001291700000000 ] - [ -0.0002329000000000, 0.0002746600000000, 0.0004285800000000 ] - [ 0.0003017600000000, 0.0007386100000000, 0.0001469400000000 ] - [ -0.0000970400000000, 0.0007566800000000, 0.0002914100000000 ] - [ 0.0029114600000000, 0.0012004700000000, -0.0016663600000000 ] - [ 0.0000247300000000, -0.0004349900000000, -0.0005993900000000 ] - [ 0.0003749500000000, -0.0007207000000000, -0.0012965100000000 ] - [ 0.0001074500000000, -0.0004442500000000, -0.0005782000000000 ] - [ -0.0015928000000000, -0.0032044800000000, -0.0008124700000000 ] - [ 0.0002673400000000, -0.0004347800000000, -0.0004895100000000 ] - [ 0.0007073200000000, 0.0004008700000000, -0.0008238600000000 ] - [ 0.0003066100000000, -0.0003605000000000, -0.0006126400000000 ] - [ -0.0003335200000000, -0.0003580400000000, 0.0006383900000000 ] - [ 0.0001963100000000, -0.0006361000000000, 0.0003246600000000 ] - [ -0.0005039600000000, -0.0007479200000000, -0.0002125900000000 ] - [ 0.0008334300000000, -0.0011575800000000, -0.0002400600000000 ] - [ -0.0000042400000000, -0.0004764000000000, 0.0004706600000000 ] - [ -0.0004574600000000, -0.0003721900000000, 0.0007923100000000 ] - [ 0.0018123500000000, -0.0026347100000000, -0.0006051300000000 ] - [ -0.0019236800000000, 0.0008252700000000, 0.0017929800000000 ] - [ -0.0027859300000000, -0.0045760000000000, 0.0032909400000000 ] - [ -0.0000210800000000, 0.0008169600000000, 0.0004929200000000 ] - [ -0.0313870400000000, 0.0270868300000000, 0.0160695800000000 ] - [ -0.0016822600000000, 0.0003965000000000, 0.0006981500000000 ] - [ 0.0000259100000000, 0.0010824700000000, 0.0014632000000000 ] - [ -0.0001792600000000, 0.0005475000000000, 0.0010815600000000 ] - [ -0.0010208500000000, -0.0040549700000000, 0.0165498000000000 ] - [ -0.0001362700000000, 0.0004154700000000, 0.0011592900000000 ] - [ -0.0018995400000000, -0.0011060400000000, 0.0035614800000000 ] - [ 0.0006343000000000, -0.0009132000000000, 0.0015091300000000 ] - [ -0.0014683100000000, 0.0011365900000000, 0.0047893600000000 ] - [ 0.0002822900000000, -0.0003518200000000, 0.0014162700000000 ] - [ 0.0023394600000000, 0.0030533200000000, -0.0021244900000000 ] - [ -0.0010630200000000, -0.0000902800000000, 0.0002632400000000 ] - [ 0.0039424300000000, -0.0080756100000000, -0.0024076600000000 ] - [ -0.0010431100000000, -0.0008755100000000, 0.0001260700000000 ] - [ 0.1436682700000000, -0.0747217700000000, -0.1618617200000000 ] - [ -0.0015711700000000, -0.0001179800000000, -0.0017472400000000 ] - [ 0.0014710400000000, 0.0009087800000000, -0.0024762900000000 ] - [ -0.0001618400000000, 0.0002213900000000, -0.0013888200000000 ] - [ -0.0014272800000000, 0.0007745800000000, 0.0025890700000000 ] - [ 0.0013317900000000, 0.0003508900000000, -0.0000133400000000 ] - [ -0.0001187700000000, -0.0004592400000000, 0.0003286000000000 ] - [ 0.0004907200000000, 0.0001309400000000, -0.0005740000000000 ] - [ 0.0021689800000000, -0.0011818900000000, -0.0008402600000000 ] - [ -0.0014199100000000, 0.0001069300000000, 0.0009679400000000 ] - [ 0.0018422100000000, 0.0009603100000000, -0.0009506000000000 ] - [ -0.0026776800000000, 0.0014571300000000, 0.0005459500000000 ] - [ -0.0010893400000000, 0.0004888400000000, 0.0019792000000000 ] - [ -0.0000306500000000, 0.0004749900000000, 0.0011556000000000 ] - [ -0.0011885800000000, -0.0001028700000000, 0.0019476400000000 ] - [ 0.0003293900000000, -0.0005141700000000, 0.0012769900000000 ] - [ -0.0025162800000000, -0.0042846200000000, 0.0043409400000000 ] - [ 0.0002951300000000, -0.0003151900000000, -0.0010904600000000 ] - [ 0.0007714500000000, 0.0006231900000000, -0.0001997900000000 ] - [ 0.0001438800000000, -0.0001492900000000, -0.0009570800000000 ] - [ -0.0014022200000000, 0.0054166900000000, 0.0048127000000000 ] - [ 0.0005051800000000, -0.0000514400000000, -0.0010258600000000 ] - [ -0.0000892600000000, -0.0011490100000000, -0.0004901500000000 ] - [ 0.0005428000000000, -0.0003509900000000, -0.0008264200000000 ] - [ -0.0000477600000000, -0.0007117100000000, 0.0016932800000000 ] - [ -0.0007512600000000, -0.0003458400000000, 0.0015347400000000 ] - [ 0.0006065000000000, 0.0003509700000000, 0.0030800800000000 ] - [ -0.0005728100000000, -0.0000387700000000, 0.0028159900000000 ] - [ -0.0005140300000000, 0.0005168700000000, 0.0003437800000000 ] - [ -0.0000558100000000, 0.0001979600000000, 0.0000817900000000 ] - [ -0.0099123300000000, -0.0047931400000000, 0.0035335900000000 ] - [ 0.0005143300000000, -0.0006367000000000, -0.0014288100000000 ] - [ -0.0031532900000000, 0.0020901200000000, -0.0032049400000000 ] - [ -0.0015804800000000, -0.0011283300000000, -0.0043351900000000 ] - [ 0.0003730300000000, 0.0001817300000000, -0.0022878200000000 ] - [ -0.0003086400000000, 0.0013668100000000, -0.0030680000000000 ] - [ 0.0001050200000000, 0.0006625000000000, 0.0006993800000000 ] - [ 0.0001013900000000, 0.0015866800000000, 0.0009901800000000 ] - [ 0.0000162400000000, 0.0006017300000000, 0.0001281300000000 ] - [ 0.0002719900000000, 0.0002011400000000, 0.0004873200000000 ] - [ 0.0043184800000000, -0.0001020200000000, 0.0007134700000000 ] - [ -0.0024602800000000, -0.0020057200000000, 0.0007789100000000 ] - [ 0.0005335100000000, -0.0003733500000000, -0.0010041900000000 ] - [ -0.0005973700000000, -0.0006062600000000, -0.0003637900000000 ] - [ -0.0019837500000000, 0.0000384900000000, 0.0007144600000000 ] - [ 0.0066730400000000, 0.0012511200000000, 0.0017772700000000 ] - [ -0.0005206100000000, -0.0013642600000000, -0.0002578100000000 ] - [ 0.0006025600000000, -0.0007708600000000, -0.0007563500000000 ]- atom: 81 displacement: [ 0.0031526286780680, 0.0000000000000000, -0.0094900438575500 ] forces: - [ 0.0043255200000000, 0.0033683700000000, -0.0114463400000000 ] - [ -0.0018002600000000, -0.0008596800000000, -0.0018732500000000 ] - [ 0.0045745800000000, 0.0054601600000000, -0.0087152500000000 ] - [ -0.0014139400000000, -0.0011888500000000, -0.0017044200000000 ] - [ -0.0005473000000000, 0.0005255700000000, 0.0040616600000000 ] - [ 0.0003962200000000, -0.0007693800000000, 0.0004826500000000 ] - [ -0.0016707100000000, -0.0042468500000000, 0.0032360100000000 ] - [ 0.0003282200000000, -0.0011371500000000, 0.0003624600000000 ] - [ -0.0004045200000000, 0.0005594800000000, 0.0016090600000000 ] - [ 0.0000328800000000, 0.0009002800000000, -0.0003741000000000 ] - [ -0.0023491900000000, 0.0001466600000000, 0.0115394700000000 ] - [ 0.0013388700000000, 0.0014480500000000, 0.0002649300000000 ] - [ 0.0000603300000000, 0.0017430700000000, -0.0013685700000000 ] - [ -0.0006286200000000, 0.0011698400000000, -0.0008965600000000 ] - [ 0.0050860200000000, 0.0040517100000000, -0.0124890200000000 ] - [ -0.0012764000000000, 0.0009097800000000, -0.0013356100000000 ] - [ 0.0026384500000000, -0.0008125300000000, -0.0114378500000000 ] - [ -0.0080765000000000, -0.0044962200000000, -0.0046721000000000 ] - [ 0.0010293100000000, -0.0012399200000000, -0.0007301800000000 ] - [ -0.0015089800000000, -0.0009650100000000, -0.0006943200000000 ] - [ -0.0005078500000000, -0.0010509900000000, 0.0035301600000000 ] - [ 0.0033659400000000, -0.0003838600000000, 0.0046647300000000 ] - [ -0.0000600700000000, -0.0009736500000000, 0.0018524200000000 ] - [ 0.0004794400000000, -0.0010746700000000, 0.0014678300000000 ] - [ 0.0029727700000000, -0.0014440000000000, 0.0036309200000000 ] - [ -0.0011306900000000, 0.0003500000000000, 0.0021433400000000 ] - [ 0.0015358500000000, 0.0021191400000000, 0.0015222200000000 ] - [ -0.0013066300000000, 0.0015700500000000, 0.0025619900000000 ] - [ -0.0034512900000000, 0.0032920200000000, 0.0007792400000000 ] - [ 0.0028954500000000, 0.0030677400000000, -0.0019539800000000 ] - [ -0.0019105100000000, -0.0021102500000000, 0.0005496700000000 ] - [ 0.0024549300000000, -0.0001345300000000, -0.0008812300000000 ] - [ 0.1019300500000000, -0.0794270600000000, -0.0925828800000000 ] - [ -0.0001680700000000, 0.0006702400000000, -0.0004237600000000 ] - [ 0.0009379800000000, -0.0001322200000000, -0.0011921200000000 ] - [ 0.0000774300000000, 0.0004914200000000, -0.0005673000000000 ] - [ -0.0020952700000000, 0.0022188700000000, 0.0009871200000000 ] - [ 0.0002503300000000, 0.0004112100000000, -0.0004916000000000 ] - [ -0.0001510700000000, 0.0005967000000000, -0.0002732100000000 ] - [ 0.0001138900000000, 0.0004826000000000, -0.0004915400000000 ] - [ 0.0009269600000000, 0.0016809100000000, -0.0012991500000000 ] - [ -0.0006550300000000, 0.0000838500000000, 0.0008762200000000 ] - [ 0.0005619300000000, 0.0005834700000000, -0.0004369500000000 ] - [ -0.0004642600000000, 0.0010705800000000, 0.0000505800000000 ] - [ -0.0005507300000000, 0.0001141000000000, 0.0009994200000000 ] - [ -0.0000574600000000, 0.0006228200000000, 0.0007026900000000 ] - [ -0.0005834100000000, 0.0001665600000000, 0.0009792500000000 ] - [ -0.0001888700000000, 0.0001482900000000, 0.0008360600000000 ] - [ -0.0026486100000000, -0.0021094500000000, 0.0005332900000000 ] - [ 0.0002631500000000, -0.0004656600000000, -0.0005324200000000 ] - [ -0.0000861200000000, -0.0001820400000000, 0.0001595300000000 ] - [ 0.0001792900000000, -0.0004579700000000, -0.0005536000000000 ] - [ 0.0018544800000000, 0.0022719600000000, -0.0003104100000000 ] - [ 0.0000178000000000, -0.0004683500000000, -0.0006373000000000 ] - [ -0.0004228000000000, -0.0012975100000000, -0.0003032500000000 ] - [ -0.0000188400000000, -0.0005403000000000, -0.0005174700000000 ] - [ 0.0000498000000000, -0.0005452500000000, 0.0004881600000000 ] - [ -0.0004786200000000, -0.0002696300000000, 0.0008011000000000 ] - [ 0.0002229200000000, -0.0001517300000000, 0.0013472500000000 ] - [ -0.0011142900000000, 0.0002522500000000, 0.0013635300000000 ] - [ -0.0002814100000000, -0.0004257400000000, 0.0006590700000000 ] - [ 0.0001682800000000, -0.0005292500000000, 0.0003395400000000 ] - [ -0.0020849400000000, 0.0017223300000000, 0.0017299000000000 ] - [ 0.0016214200000000, -0.0017135900000000, -0.0006481400000000 ] - [ 0.0025445400000000, 0.0056669200000000, -0.0016716900000000 ] - [ -0.0002032500000000, 0.0003166100000000, 0.0011199700000000 ] - [ 0.0311732200000000, -0.0260266500000000, -0.0143393000000000 ] - [ 0.0015364600000000, 0.0007792200000000, 0.0009609400000000 ] - [ -0.0002491400000000, 0.0000608500000000, 0.0001475300000000 ] - [ -0.0000525000000000, 0.0005901700000000, 0.0005306700000000 ] - [ 0.0007796800000000, 0.0051303300000000, -0.0147321700000000 ] - [ -0.0000947200000000, 0.0007179400000000, 0.0004518600000000 ] - [ 0.0016898800000000, -0.0000098500000000, -0.0019420700000000 ] - [ -0.0008627400000000, -0.0002162800000000, 0.0001054500000000 ] - [ 0.0012390800000000, -0.0022601600000000, -0.0031483100000000 ] - [ -0.0005109500000000, -0.0007828300000000, 0.0002052500000000 ] - [ -0.0025500500000000, -0.0041648600000000, 0.0037280500000000 ] - [ 0.0008305100000000, -0.0010415000000000, 0.0013389500000000 ] - [ -0.0041349200000000, 0.0068876900000000, 0.0039491300000000 ] - [ 0.0008068500000000, -0.0002624800000000, 0.0014741700000000 ] - [ -0.1494413500000000, 0.0816821200000000, 0.1603365800000000 ] - [ 0.0022937900000000, 0.0004888400000000, -0.0001461500000000 ] - [ -0.0007410900000000, -0.0005208700000000, 0.0005871000000000 ] - [ 0.0008923300000000, 0.0001605600000000, -0.0004969500000000 ] - [ 0.0021452700000000, -0.0003971800000000, -0.0044450500000000 ] - [ -0.0005968200000000, 0.0000268900000000, -0.0018575100000000 ] - [ 0.0008446700000000, 0.0008349700000000, -0.0022035000000000 ] - [ 0.0002376800000000, 0.0002481700000000, -0.0013018500000000 ] - [ -0.0028791600000000, 0.0015097900000000, 0.0027418100000000 ] - [ 0.0006796900000000, 0.0002649100000000, 0.0009235300000000 ] - [ -0.0025639400000000, -0.0005598600000000, 0.0028454500000000 ] - [ 0.0019357400000000, -0.0010674600000000, 0.0013359100000000 ] - [ 0.0003489900000000, -0.0001074400000000, -0.0000948000000000 ] - [ -0.0006913300000000, -0.0000919100000000, 0.0007227500000000 ] - [ 0.0004500300000000, 0.0004756500000000, -0.0000602100000000 ] - [ -0.0010499500000000, 0.0008845200000000, 0.0006056900000000 ] - [ 0.0033034100000000, 0.0039660100000000, -0.0063031500000000 ] - [ 0.0004340000000000, -0.0000653400000000, -0.0007875300000000 ] - [ -0.0000346100000000, -0.0009903400000000, -0.0016752900000000 ] - [ 0.0005851000000000, -0.0002242900000000, -0.0009208800000000 ] - [ 0.0021002700000000, -0.0057109600000000, -0.0066017500000000 ] - [ 0.0002286100000000, -0.0003245000000000, -0.0008594400000000 ] - [ 0.0008228000000000, 0.0007655300000000, -0.0013937100000000 ] - [ 0.0001864900000000, -0.0000302200000000, -0.0010543000000000 ] - [ -0.0006855200000000, 0.0003387800000000, 0.0001967900000000 ] - [ 0.0000149400000000, -0.0000291700000000, 0.0003587200000000 ] - [ -0.0013376700000000, -0.0007333600000000, -0.0011891100000000 ] - [ -0.0001580000000000, -0.0003408200000000, -0.0009150100000000 ] - [ -0.0002178300000000, -0.0008896400000000, 0.0015286700000000 ] - [ -0.0006674700000000, -0.0005729700000000, 0.0017888400000000 ] - [ 0.0090502500000000, 0.0043255600000000, -0.0016376500000000 ] - [ -0.0012375400000000, 0.0002563200000000, 0.0032885500000000 ] - [ 0.0033780300000000, -0.0009653700000000, 0.0015529900000000 ] - [ 0.0017775400000000, 0.0022414900000000, 0.0027186000000000 ] - [ -0.0001426900000000, 0.0009513300000000, 0.0006589800000000 ] - [ 0.0005305200000000, -0.0002280300000000, 0.0014397100000000 ] - [ 0.0001171900000000, 0.0004717300000000, -0.0023044700000000 ] - [ 0.0001358200000000, -0.0004410800000000, -0.0025885500000000 ] - [ 0.0002103700000000, 0.0005350500000000, -0.0017311500000000 ] - [ -0.0000386600000000, 0.0009322400000000, -0.0020900600000000 ] - [ -0.0041301900000000, -0.0010318600000000, -0.0023193600000000 ] - [ 0.0026742800000000, 0.0008565100000000, -0.0023698700000000 ] - [ -0.0003079400000000, -0.0007568300000000, -0.0005990100000000 ] - [ 0.0008143300000000, -0.0005208400000000, -0.0012353200000000 ] - [ 0.0021898900000000, -0.0011645300000000, -0.0023183300000000 ] - [ -0.0063734300000000, -0.0023599000000000, -0.0033734200000000 ] - [ 0.0007421200000000, 0.0002238000000000, -0.0013522000000000 ] - [ -0.0003681200000000, -0.0003679600000000, -0.0008611400000000 ]