# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/298ddf4a-1e17-4f60-b6b9-64d6c56ac441/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 Na3B3H2O7 / Pnma (62) / materials id 720583](https://mdr.nims.go.jp/datasets/4c52fa2c-5524-4f31-9708-5272256c9660) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.887328150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.147489970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.539614690000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.225997060000000, 0.498885060000000, 0.195178600000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.725997060000000, 0.001114940000000, 0.304821400000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.774002940000000, 0.998885060000000, 0.804821400000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.274002940000000, 0.501114940000000, 0.695178600000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.774002940000000, 0.501114940000000, 0.804821400000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.274002940000000, 0.998885060000000, 0.695178600000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.225997060000000, 0.001114940000000, 0.195178600000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.725997060000000, 0.498885060000000, 0.304821400000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.959947740000000, 0.250000000000000, 0.169837320000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.459947740000000, 0.250000000000000, 0.330162680000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.040052260000000, 0.750000000000000, 0.830162680000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.540052260000000, 0.750000000000000, 0.669837320000000 ] mass: 22.989769 - symbol: B # 13 coordinates: [ 0.983285200000000, 0.750000000000000, 0.283531640000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.483285200000000, 0.750000000000000, 0.216468360000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.016714800000000, 0.250000000000000, 0.716468360000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.516714800000000, 0.250000000000000, 0.783531640000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.906410220000000, 0.750000000000000, 0.543671860000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.406410220000000, 0.750000000000000, 0.956328140000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.093589780000000, 0.250000000000000, 0.456328140000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.593589780000000, 0.250000000000000, 0.043671860000000 ] mass: 10.811000 - symbol: B # 21 coordinates: [ 0.177511040000000, 0.750000000000000, 0.477803150000000 ] mass: 10.811000 - symbol: B # 22 coordinates: [ 0.677511040000000, 0.750000000000000, 0.022196850000000 ] mass: 10.811000 - symbol: B # 23 coordinates: [ 0.822488960000000, 0.250000000000000, 0.522196850000000 ] mass: 10.811000 - symbol: B # 24 coordinates: [ 0.322488960000000, 0.250000000000000, 0.977803150000000 ] mass: 10.811000 - symbol: H # 25 coordinates: [ 0.911397440000000, 0.624809660000000, 0.105849430000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.411397440000000, 0.875190340000000, 0.394150570000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.088602560000000, 0.124809660000000, 0.894150570000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.588602560000000, 0.375190340000000, 0.605849430000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.088602560000000, 0.375190340000000, 0.894150570000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.588602560000000, 0.124809660000000, 0.605849430000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.911397440000000, 0.875190340000000, 0.105849430000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.411397440000000, 0.624809660000000, 0.394150570000000 ] mass: 1.007940 - symbol: O # 33 coordinates: [ 0.962766550000000, 0.581335390000000, 0.194259190000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.462766550000000, 0.918664610000000, 0.305740810000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.037233450000000, 0.081335390000000, 0.805740810000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.537233450000000, 0.418664610000000, 0.694259190000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.037233450000000, 0.418664610000000, 0.805740810000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.537233450000000, 0.081335390000000, 0.694259190000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.962766550000000, 0.918664610000000, 0.194259190000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.462766550000000, 0.581335390000000, 0.305740810000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.138128810000000, 0.750000000000000, 0.338115960000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.638128810000000, 0.750000000000000, 0.161884040000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.861871190000000, 0.250000000000000, 0.661884040000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.361871190000000, 0.250000000000000, 0.838115960000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.872717290000000, 0.750000000000000, 0.400589380000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.372717290000000, 0.750000000000000, 0.099410620000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.127282710000000, 0.250000000000000, 0.599410620000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.627282710000000, 0.250000000000000, 0.900589380000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.803950180000000, 0.750000000000000, 0.645182970000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.303950180000000, 0.750000000000000, 0.854817030000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.196049820000000, 0.250000000000000, 0.354817030000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.696049820000000, 0.250000000000000, 0.145182970000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.063390020000000, 0.750000000000000, 0.579364820000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.563390020000000, 0.750000000000000, 0.920635180000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.936609980000000, 0.250000000000000, 0.420635180000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.436609980000000, 0.250000000000000, 0.079364820000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.323220530000000, 0.750000000000000, 0.519794780000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.823220530000000, 0.750000000000000, 0.980205220000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.676779470000000, 0.250000000000000, 0.480205220000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.176779470000000, 0.250000000000000, 0.019794780000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.112519756570483, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.139909255444538, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.104826036742161 ] # c*unit_cell: lattice: - [ 8.887328150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.147489970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.539614690000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.225997060000000, 0.498885060000000, 0.195178600000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.725997060000000, 0.001114940000000, 0.304821400000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.774002940000000, 0.998885060000000, 0.804821400000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.274002940000000, 0.501114940000000, 0.695178600000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.774002940000000, 0.501114940000000, 0.804821400000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.274002940000000, 0.998885060000000, 0.695178600000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.225997060000000, 0.001114940000000, 0.195178600000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.725997060000000, 0.498885060000000, 0.304821400000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.959947740000000, 0.250000000000000, 0.169837320000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.459947740000000, 0.250000000000000, 0.330162680000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.040052260000000, 0.750000000000000, 0.830162680000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.540052260000000, 0.750000000000000, 0.669837320000000 ] mass: 22.989769 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.983285200000000, 0.750000000000000, 0.283531640000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.483285200000000, 0.750000000000000, 0.216468360000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.016714800000000, 0.250000000000000, 0.716468360000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.516714800000000, 0.250000000000000, 0.783531640000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.906410220000000, 0.750000000000000, 0.543671860000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.406410220000000, 0.750000000000000, 0.956328140000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.093589780000000, 0.250000000000000, 0.456328140000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.593589780000000, 0.250000000000000, 0.043671860000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.177511040000000, 0.750000000000000, 0.477803150000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.677511040000000, 0.750000000000000, 0.022196850000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.822488960000000, 0.250000000000000, 0.522196850000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.322488960000000, 0.250000000000000, 0.977803150000000 ] mass: 10.811000 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.911397440000000, 0.624809660000000, 0.105849430000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.411397440000000, 0.875190340000000, 0.394150570000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.088602560000000, 0.124809660000000, 0.894150570000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.588602560000000, 0.375190340000000, 0.605849430000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.088602560000000, 0.375190340000000, 0.894150570000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.588602560000000, 0.124809660000000, 0.605849430000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.911397440000000, 0.875190340000000, 0.105849430000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.411397440000000, 0.624809660000000, 0.394150570000000 ] mass: 1.007940 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.962766550000000, 0.581335390000000, 0.194259190000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.462766550000000, 0.918664610000000, 0.305740810000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.037233450000000, 0.081335390000000, 0.805740810000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.537233450000000, 0.418664610000000, 0.694259190000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.037233450000000, 0.418664610000000, 0.805740810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.537233450000000, 0.081335390000000, 0.694259190000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.962766550000000, 0.918664610000000, 0.194259190000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.462766550000000, 0.581335390000000, 0.305740810000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.138128810000000, 0.750000000000000, 0.338115960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.638128810000000, 0.750000000000000, 0.161884040000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.861871190000000, 0.250000000000000, 0.661884040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.361871190000000, 0.250000000000000, 0.838115960000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.872717290000000, 0.750000000000000, 0.400589380000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.372717290000000, 0.750000000000000, 0.099410620000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.127282710000000, 0.250000000000000, 0.599410620000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.627282710000000, 0.250000000000000, 0.900589380000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.803950180000000, 0.750000000000000, 0.645182970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.303950180000000, 0.750000000000000, 0.854817030000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.196049820000000, 0.250000000000000, 0.354817030000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.696049820000000, 0.250000000000000, 0.145182970000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.063390020000000, 0.750000000000000, 0.579364820000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.563390020000000, 0.750000000000000, 0.920635180000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.936609980000000, 0.250000000000000, 0.420635180000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.436609980000000, 0.250000000000000, 0.079364820000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.323220530000000, 0.750000000000000, 0.519794780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.823220530000000, 0.750000000000000, 0.980205220000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.676779470000000, 0.250000000000000, 0.480205220000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.176779470000000, 0.250000000000000, 0.019794780000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 8.887328150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.294979939999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.539614690000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.225997060000000, 0.249442530000000, 0.195178600000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.225997060000000, 0.749442530000000, 0.195178600000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.725997060000000, 0.000557470000000, 0.304821400000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.725997060000000, 0.500557470000000, 0.304821400000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.774002940000000, 0.499442530000000, 0.804821400000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.774002940000000, 0.999442530000000, 0.804821400000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.274002940000000, 0.250557470000000, 0.695178600000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.274002940000000, 0.750557470000000, 0.695178600000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.774002940000000, 0.250557470000000, 0.804821400000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.774002940000000, 0.750557470000000, 0.804821400000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.274002940000000, 0.499442530000000, 0.695178600000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.274002940000000, 0.999442530000000, 0.695178600000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.225997060000000, 0.000557470000000, 0.195178600000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.225997060000000, 0.500557470000000, 0.195178600000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.725997060000000, 0.249442530000000, 0.304821400000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.725997060000000, 0.749442530000000, 0.304821400000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.959947740000000, 0.125000000000000, 0.169837320000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.959947740000000, 0.625000000000000, 0.169837320000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.459947740000000, 0.125000000000000, 0.330162680000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.459947740000000, 0.625000000000000, 0.330162680000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.040052260000000, 0.375000000000000, 0.830162680000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.040052260000000, 0.875000000000000, 0.830162680000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.540052260000000, 0.375000000000000, 0.669837320000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.540052260000000, 0.875000000000000, 0.669837320000000 ] mass: 22.989769 reduced_to: 23 - symbol: B # 25 coordinates: [ 0.983285200000000, 0.375000000000000, 0.283531640000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.983285200000000, 0.875000000000000, 0.283531640000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.483285200000000, 0.375000000000000, 0.216468360000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.483285200000000, 0.875000000000000, 0.216468360000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 29 coordinates: [ 0.016714800000000, 0.125000000000000, 0.716468360000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.016714800000000, 0.625000000000000, 0.716468360000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.516714800000000, 0.125000000000000, 0.783531640000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.516714800000000, 0.625000000000000, 0.783531640000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 33 coordinates: [ 0.906410220000000, 0.375000000000000, 0.543671860000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.906410220000000, 0.875000000000000, 0.543671860000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.406410220000000, 0.375000000000000, 0.956328140000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 36 coordinates: [ 0.406410220000000, 0.875000000000000, 0.956328140000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 37 coordinates: [ 0.093589780000000, 0.125000000000000, 0.456328140000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.093589780000000, 0.625000000000000, 0.456328140000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.593589780000000, 0.125000000000000, 0.043671860000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 40 coordinates: [ 0.593589780000000, 0.625000000000000, 0.043671860000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 41 coordinates: [ 0.177511040000000, 0.375000000000000, 0.477803150000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.177511040000000, 0.875000000000000, 0.477803150000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.677511040000000, 0.375000000000000, 0.022196850000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 44 coordinates: [ 0.677511040000000, 0.875000000000000, 0.022196850000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 45 coordinates: [ 0.822488960000000, 0.125000000000000, 0.522196850000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.822488960000000, 0.625000000000000, 0.522196850000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.322488960000000, 0.125000000000000, 0.977803150000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 48 coordinates: [ 0.322488960000000, 0.625000000000000, 0.977803150000000 ] mass: 10.811000 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.911397440000000, 0.312404830000000, 0.105849430000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.911397440000000, 0.812404830000000, 0.105849430000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.411397440000000, 0.437595170000000, 0.394150570000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.411397440000000, 0.937595170000000, 0.394150570000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.088602560000000, 0.062404830000000, 0.894150570000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.088602560000000, 0.562404830000000, 0.894150570000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.588602560000000, 0.187595170000000, 0.605849430000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.588602560000000, 0.687595170000000, 0.605849430000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.088602560000000, 0.187595170000000, 0.894150570000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.088602560000000, 0.687595170000000, 0.894150570000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.588602560000000, 0.062404830000000, 0.605849430000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.588602560000000, 0.562404830000000, 0.605849430000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.911397440000000, 0.437595170000000, 0.105849430000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.911397440000000, 0.937595170000000, 0.105849430000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.411397440000000, 0.312404830000000, 0.394150570000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.411397440000000, 0.812404830000000, 0.394150570000000 ] mass: 1.007940 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.962766550000000, 0.290667695000000, 0.194259190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.962766550000000, 0.790667695000000, 0.194259190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.462766550000000, 0.459332305000000, 0.305740810000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.462766550000000, 0.959332305000000, 0.305740810000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.037233450000000, 0.040667695000000, 0.805740810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.037233450000000, 0.540667695000000, 0.805740810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.537233450000000, 0.209332305000000, 0.694259190000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.537233450000000, 0.709332305000000, 0.694259190000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.037233450000000, 0.209332305000000, 0.805740810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.037233450000000, 0.709332305000000, 0.805740810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.537233450000000, 0.040667695000000, 0.694259190000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.537233450000000, 0.540667695000000, 0.694259190000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.962766550000000, 0.459332305000000, 0.194259190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.962766550000000, 0.959332305000000, 0.194259190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.462766550000000, 0.290667695000000, 0.305740810000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.462766550000000, 0.790667695000000, 0.305740810000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.138128810000000, 0.375000000000000, 0.338115960000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.138128810000000, 0.875000000000000, 0.338115960000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.638128810000000, 0.375000000000000, 0.161884040000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.638128810000000, 0.875000000000000, 0.161884040000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.861871190000000, 0.125000000000000, 0.661884040000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.861871190000000, 0.625000000000000, 0.661884040000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.361871190000000, 0.125000000000000, 0.838115960000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.361871190000000, 0.625000000000000, 0.838115960000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.872717290000000, 0.375000000000000, 0.400589380000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.872717290000000, 0.875000000000000, 0.400589380000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.372717290000000, 0.375000000000000, 0.099410620000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.372717290000000, 0.875000000000000, 0.099410620000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.127282710000000, 0.125000000000000, 0.599410620000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.127282710000000, 0.625000000000000, 0.599410620000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.627282710000000, 0.125000000000000, 0.900589380000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.627282710000000, 0.625000000000000, 0.900589380000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.803950180000000, 0.375000000000000, 0.645182970000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.803950180000000, 0.875000000000000, 0.645182970000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.303950180000000, 0.375000000000000, 0.854817030000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.303950180000000, 0.875000000000000, 0.854817030000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 101 coordinates: [ 0.196049820000000, 0.125000000000000, 0.354817030000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.196049820000000, 0.625000000000000, 0.354817030000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.696049820000000, 0.125000000000000, 0.145182970000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.696049820000000, 0.625000000000000, 0.145182970000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.063390020000000, 0.375000000000000, 0.579364820000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.063390020000000, 0.875000000000000, 0.579364820000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.563390020000000, 0.375000000000000, 0.920635180000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.563390020000000, 0.875000000000000, 0.920635180000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 109 coordinates: [ 0.936609980000000, 0.125000000000000, 0.420635180000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.936609980000000, 0.625000000000000, 0.420635180000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.436609980000000, 0.125000000000000, 0.079364820000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.436609980000000, 0.625000000000000, 0.079364820000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 113 coordinates: [ 0.323220530000000, 0.375000000000000, 0.519794780000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.323220530000000, 0.875000000000000, 0.519794780000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.823220530000000, 0.375000000000000, 0.980205220000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.823220530000000, 0.875000000000000, 0.980205220000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 117 coordinates: [ 0.676779470000000, 0.125000000000000, 0.480205220000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.676779470000000, 0.625000000000000, 0.480205220000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.176779470000000, 0.125000000000000, 0.019794780000000 ] mass: 15.999400 reduced_to: 119 - symbol: O # 120 coordinates: [ 0.176779470000000, 0.625000000000000, 0.019794780000000 ] mass: 15.999400 reduced_to: 119displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0378548400000000, -0.0040513600000000, -0.0001053800000000 ] - [ -0.0004197600000000, 0.0001695900000000, 0.0001154700000000 ] - [ 0.0001767000000000, -0.0002016000000000, 0.0000348200000000 ] - [ 0.0005645500000000, -0.0002002100000000, -0.0000764900000000 ] - [ 0.0005707100000000, 0.0000363800000000, -0.0000425500000000 ] - [ 0.0005711900000000, 0.0001344300000000, -0.0001484700000000 ] - [ -0.0002786600000000, -0.0003491500000000, -0.0000018400000000 ] - [ 0.0002424200000000, -0.0001562900000000, 0.0000269600000000 ] - [ 0.0009499100000000, -0.0000232400000000, 0.0000248500000000 ] - [ 0.0003687400000000, -0.0001633800000000, -0.0000952800000000 ] - [ 0.0000569800000000, 0.0003224200000000, -0.0000578900000000 ] - [ 0.0000566200000000, 0.0001986300000000, -0.0000331900000000 ] - [ -0.0013119800000000, -0.0001089400000000, 0.0001737400000000 ] - [ -0.0016677500000000, -0.0002076200000000, 0.0003096500000000 ] - [ 0.0025386900000000, 0.0002791500000000, -0.0003263900000000 ] - [ -0.0002017400000000, 0.0001618700000000, -0.0000411200000000 ] - [ 0.0047304600000000, 0.0055801500000000, 0.0007781100000000 ] - [ -0.0001394400000000, -0.0003690300000000, 0.0001168400000000 ] - [ 0.0025033200000000, -0.0043337200000000, 0.0029543500000000 ] - [ -0.0001597100000000, 0.0003109000000000, -0.0000068400000000 ] - [ -0.0001720400000000, -0.0004632500000000, 0.0006256300000000 ] - [ 0.0001250300000000, 0.0000876600000000, -0.0000704500000000 ] - [ 0.0004522100000000, 0.0001444100000000, 0.0001812200000000 ] - [ 0.0001597500000000, -0.0000502700000000, 0.0000405000000000 ] - [ 0.0034042800000000, -0.0088480800000000, -0.0066214900000000 ] - [ 0.0000949200000000, 0.0003165900000000, -0.0005786300000000 ] - [ 0.0073812300000000, 0.0086792300000000, -0.0007330600000000 ] - [ 0.0002404000000000, -0.0003166400000000, 0.0002585100000000 ] - [ 0.0001718900000000, 0.0006237500000000, 0.0004417200000000 ] - [ -0.0001441000000000, -0.0001297900000000, 0.0003538600000000 ] - [ -0.0002858400000000, -0.0002621400000000, -0.0011514800000000 ] - [ -0.0001015300000000, 0.0001561000000000, -0.0003873900000000 ] - [ -0.0000081600000000, -0.0000114700000000, -0.0011767200000000 ] - [ -0.0001510300000000, 0.0000550400000000, 0.0004672100000000 ] - [ 0.0008890300000000, 0.0010594100000000, -0.0063364600000000 ] - [ -0.0003500300000000, -0.0001222900000000, -0.0007573300000000 ] - [ 0.0001707100000000, 0.0013136000000000, -0.0027629900000000 ] - [ 0.0000436600000000, -0.0001395300000000, -0.0006602200000000 ] - [ 0.0048520200000000, -0.0003001300000000, 0.0000270200000000 ] - [ 0.0006057400000000, 0.0001231100000000, 0.0006056600000000 ] - [ -0.0043630700000000, -0.0001430700000000, -0.0045153300000000 ] - [ -0.0005630200000000, 0.0000920900000000, -0.0008208700000000 ] - [ 0.0037818800000000, 0.0001347800000000, -0.0006483800000000 ] - [ 0.0000351600000000, -0.0000882100000000, 0.0006463300000000 ] - [ 0.0024761000000000, 0.0000360700000000, 0.0000835900000000 ] - [ 0.0007038300000000, -0.0000894000000000, 0.0006418100000000 ] - [ -0.0064746100000000, -0.0029116800000000, -0.0052304700000000 ] - [ -0.0001236500000000, 0.0002039200000000, -0.0007791700000000 ] - [ 0.0029227700000000, -0.0011763100000000, 0.0028436800000000 ] - [ -0.0001016600000000, 0.0001678400000000, 0.0004406700000000 ] - [ -0.0007749300000000, 0.0001724400000000, 0.0003818900000000 ] - [ -0.0003328400000000, -0.0001873600000000, -0.0002137800000000 ] - [ 0.0001870900000000, 0.0003188600000000, -0.0002700300000000 ] - [ 0.0000115900000000, 0.0001088800000000, -0.0003971100000000 ] - [ 0.0004526100000000, -0.0003349700000000, 0.0003662200000000 ] - [ 0.0001931700000000, -0.0001579700000000, 0.0003466500000000 ] - [ -0.0001676600000000, 0.0003474400000000, 0.0004219600000000 ] - [ 0.0001095700000000, -0.0001553200000000, -0.0004132200000000 ] - [ 0.0002694300000000, 0.0001726200000000, 0.0003102800000000 ] - [ 0.0002683400000000, 0.0002048100000000, 0.0003401600000000 ] - [ 0.0005616900000000, -0.0005957600000000, 0.0010662200000000 ] - [ 0.0000025100000000, -0.0000758000000000, 0.0005420000000000 ] - [ -0.0006842600000000, 0.0020805100000000, 0.0035842800000000 ] - [ -0.0002208700000000, 0.0001574200000000, -0.0003096500000000 ] - [ 0.0047977000000000, 0.0002585600000000, 0.0015083800000000 ] - [ -0.0000813200000000, -0.0006713900000000, 0.0001178000000000 ] - [ -0.0000001500000000, -0.0017879800000000, -0.0010890500000000 ] - [ 0.0000377300000000, 0.0009511100000000, -0.0003270900000000 ] - [ 0.0000263500000000, -0.0008600100000000, -0.0001412500000000 ] - [ 0.0002092200000000, -0.0004165100000000, -0.0001889900000000 ] - [ -0.0001506200000000, 0.0006769000000000, 0.0002940500000000 ] - [ 0.0000103200000000, 0.0004860200000000, 0.0002305800000000 ] - [ 0.0002160100000000, 0.0000496700000000, -0.0006736900000000 ] - [ 0.0000852200000000, 0.0005943600000000, -0.0001192100000000 ] - [ -0.0000179600000000, -0.0003299400000000, 0.0004518500000000 ] - [ -0.0000884100000000, -0.0006779700000000, 0.0002085300000000 ] - [ -0.0006941600000000, 0.0031441100000000, -0.0001171200000000 ] - [ -0.0001886300000000, 0.0000628000000000, 0.0001959600000000 ] - [ 0.0043025600000000, -0.0013087900000000, 0.0012018600000000 ] - [ -0.0000135000000000, -0.0004336300000000, -0.0002432300000000 ] - [ 0.0035678100000000, -0.0007011300000000, 0.0008292900000000 ] - [ -0.0003619100000000, -0.0001071600000000, -0.0004241200000000 ] - [ -0.0036600400000000, -0.0007126400000000, 0.0022387000000000 ] - [ -0.0006389200000000, 0.0000926700000000, 0.0005754900000000 ] - [ -0.0001476000000000, -0.0000932600000000, 0.0006698600000000 ] - [ 0.0003995700000000, 0.0000544700000000, 0.0005223300000000 ] - [ 0.0017613100000000, 0.0002033200000000, 0.0000397100000000 ] - [ 0.0005607100000000, -0.0001021800000000, -0.0004982000000000 ] - [ -0.0010873100000000, 0.0009872300000000, 0.0033034400000000 ] - [ -0.0002021000000000, -0.0000848500000000, 0.0008801000000000 ] - [ 0.0026795900000000, 0.0011686400000000, 0.0001203700000000 ] - [ -0.0000709800000000, 0.0001441300000000, -0.0007004300000000 ] - [ 0.0002580900000000, -0.0000543700000000, -0.0001729500000000 ] - [ 0.0002122800000000, 0.0000313100000000, -0.0007318200000000 ] - [ -0.0007716800000000, -0.0000597800000000, 0.0018896500000000 ] - [ 0.0000214800000000, -0.0000345300000000, 0.0007793200000000 ] - [ -0.0003029500000000, -0.0000405000000000, 0.0003531200000000 ] - [ 0.0002935500000000, -0.0000185200000000, -0.0002754000000000 ] - [ 0.0017586800000000, -0.0000191100000000, 0.0022355600000000 ] - [ 0.0005535000000000, 0.0000036900000000, 0.0004267600000000 ] - [ 0.0031906800000000, 0.0003293400000000, 0.0001166000000000 ] - [ -0.0001139300000000, 0.0000940400000000, 0.0003255100000000 ] - [ -0.0031492200000000, -0.0000402700000000, -0.0008766700000000 ] - [ -0.0007712900000000, 0.0000110200000000, -0.0004038500000000 ] - [ 0.0002900500000000, 0.0001278600000000, 0.0011075400000000 ] - [ -0.0003138000000000, -0.0000678600000000, 0.0001462000000000 ] - [ -0.0026670500000000, -0.0001965800000000, 0.0005363200000000 ] - [ -0.0004467100000000, 0.0000969300000000, -0.0001459300000000 ] - [ -0.0004126600000000, -0.0008137100000000, 0.0009233800000000 ] - [ 0.0003060600000000, 0.0001835000000000, 0.0000124000000000 ] - [ -0.0001710100000000, 0.0030709400000000, 0.0031207700000000 ] - [ 0.0003413100000000, -0.0002670800000000, 0.0002682300000000 ] - [ 0.0030801100000000, -0.0011526800000000, 0.0001039400000000 ] - [ -0.0000917400000000, 0.0000124200000000, 0.0004668300000000 ] - [ -0.0037917700000000, 0.0012601800000000, -0.0015063200000000 ] - [ -0.0006215000000000, -0.0000506400000000, -0.0005478500000000 ] - [ -0.0012028900000000, 0.0002802300000000, -0.0007487500000000 ] - [ 0.0000165700000000, -0.0000578300000000, -0.0005239500000000 ] - [ 0.0056932200000000, -0.0004601900000000, 0.0000157700000000 ] - [ 0.0007183600000000, 0.0000195600000000, 0.0004574700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0374603100000000, 0.0038975000000000, 0.0000705400000000 ] - [ -0.0001926500000000, 0.0001618400000000, 0.0000276600000000 ] - [ -0.0007890000000000, -0.0001326800000000, -0.0001751600000000 ] - [ -0.0011781700000000, -0.0001304200000000, -0.0000643400000000 ] - [ 0.0000396400000000, 0.0002967100000000, -0.0000880200000000 ] - [ 0.0000406600000000, 0.0001966500000000, 0.0000181800000000 ] - [ 0.0008889300000000, 0.0000164400000000, 0.0001300600000000 ] - [ 0.0003684600000000, -0.0001756900000000, 0.0001026900000000 ] - [ -0.0003388900000000, -0.0003072200000000, -0.0001709700000000 ] - [ 0.0002422100000000, -0.0001672100000000, -0.0000481900000000 ] - [ 0.0005543000000000, 0.0000073900000000, 0.0002003900000000 ] - [ 0.0005539400000000, 0.0001336000000000, 0.0001751900000000 ] - [ 0.0006982000000000, -0.0002122900000000, -0.0000432900000000 ] - [ 0.0010552100000000, -0.0001356100000000, -0.0001804200000000 ] - [ -0.0031523300000000, 0.0000583200000000, 0.0002030800000000 ] - [ -0.0004110100000000, 0.0001704700000000, -0.0000875500000000 ] - [ -0.0050531100000000, -0.0056487800000000, -0.0006556100000000 ] - [ -0.0001475800000000, 0.0003683900000000, 0.0000143700000000 ] - [ -0.0027851200000000, 0.0042970600000000, -0.0030554800000000 ] - [ -0.0001273500000000, -0.0003095600000000, -0.0001243400000000 ] - [ 0.0004624100000000, 0.0004648500000000, -0.0007593100000000 ] - [ 0.0001617900000000, -0.0000852700000000, -0.0000621300000000 ] - [ -0.0001681800000000, -0.0001450800000000, -0.0000520500000000 ] - [ 0.0001253100000000, 0.0000485900000000, 0.0000892900000000 ] - [ -0.0031094900000000, 0.0089128600000000, 0.0059329100000000 ] - [ 0.0002184500000000, -0.0003175100000000, -0.0001508000000000 ] - [ -0.0070261000000000, -0.0086004100000000, 0.0014736500000000 ] - [ 0.0000688300000000, 0.0003152000000000, 0.0004725700000000 ] - [ -0.0004761300000000, -0.0006267400000000, 0.0002874900000000 ] - [ -0.0001675700000000, 0.0001306800000000, 0.0003772400000000 ] - [ -0.0000335600000000, 0.0002615800000000, 0.0004151000000000 ] - [ -0.0002113300000000, -0.0001555100000000, -0.0003444500000000 ] - [ -0.0004544100000000, 0.0000122800000000, 0.0023438000000000 ] - [ -0.0003170200000000, -0.0000551100000000, 0.0006955700000000 ] - [ -0.0013734200000000, -0.0010490600000000, 0.0051749200000000 ] - [ -0.0001221400000000, 0.0001219500000000, -0.0004055000000000 ] - [ 0.0003423200000000, -0.0013186800000000, 0.0015887100000000 ] - [ 0.0004264700000000, 0.0001392300000000, -0.0005023100000000 ] - [ -0.0043787300000000, 0.0002896900000000, 0.0011170600000000 ] - [ -0.0001388000000000, -0.0001229100000000, 0.0005563000000000 ] - [ 0.0037447800000000, 0.0001332600000000, 0.0030573300000000 ] - [ -0.0000525300000000, -0.0000905800000000, -0.0006117800000000 ] - [ -0.0044026800000000, -0.0001323800000000, 0.0020758600000000 ] - [ -0.0006505300000000, 0.0000869400000000, 0.0007849600000000 ] - [ -0.0018611000000000, -0.0000351400000000, 0.0013532500000000 ] - [ -0.0000896500000000, 0.0000896100000000, 0.0007903000000000 ] - [ 0.0070174200000000, 0.0029221200000000, 0.0038053300000000 ] - [ 0.0007373900000000, -0.0002040900000000, -0.0006530400000000 ] - [ -0.0032835500000000, 0.0015101900000000, -0.0020808200000000 ] - [ -0.0002144800000000, 0.0001514300000000, 0.0003115200000000 ] - [ 0.0004566700000000, -0.0004917700000000, -0.0011319300000000 ] - [ 0.0000150200000000, -0.0001318600000000, -0.0005372700000000 ] - [ 0.0001355100000000, 0.0000047900000000, -0.0004739600000000 ] - [ 0.0003040400000000, 0.0002107700000000, -0.0003546800000000 ] - [ -0.0001377700000000, 0.0000160900000000, 0.0003871400000000 ] - [ 0.0001218700000000, -0.0001613500000000, 0.0004055700000000 ] - [ 0.0004928200000000, -0.0006718800000000, -0.0011704100000000 ] - [ 0.0002057500000000, -0.0001641600000000, -0.0003387100000000 ] - [ 0.0000449300000000, 0.0001460900000000, 0.0004430800000000 ] - [ 0.0000467600000000, 0.0001149200000000, 0.0004117000000000 ] - [ -0.0008796100000000, 0.0002796300000000, -0.0003143900000000 ] - [ -0.0003186000000000, -0.0002447300000000, 0.0002093400000000 ] - [ 0.0003596100000000, -0.0017542500000000, -0.0043197800000000 ] - [ -0.0000960100000000, 0.0001621700000000, -0.0004417600000000 ] - [ -0.0054703100000000, -0.0011928400000000, -0.0011928400000000 ] - [ -0.0000171800000000, -0.0004225600000000, 0.0002279200000000 ] - [ -0.0000972100000000, 0.0028758900000000, 0.0007414800000000 ] - [ -0.0001341800000000, 0.0001453000000000, -0.0000202500000000 ] - [ 0.0000643000000000, -0.0002374200000000, -0.0002137100000000 ] - [ -0.0001135400000000, -0.0006795200000000, -0.0001594700000000 ] - [ 0.0002498300000000, 0.0004183600000000, 0.0000557500000000 ] - [ 0.0000862900000000, 0.0006097300000000, 0.0001189800000000 ] - [ -0.0001259900000000, 0.0010493500000000, 0.0003280100000000 ] - [ 0.0000113500000000, 0.0005002200000000, -0.0002273000000000 ] - [ 0.0001165400000000, -0.0007623600000000, -0.0001052600000000 ] - [ 0.0001859400000000, -0.0004169900000000, 0.0001380000000000 ] - [ 0.0005943900000000, -0.0020610400000000, 0.0004618100000000 ] - [ 0.0000888300000000, 0.0010361400000000, 0.0001521400000000 ] - [ -0.0040106300000000, 0.0003449400000000, -0.0013536100000000 ] - [ -0.0000839800000000, -0.0006616100000000, -0.0001065800000000 ] - [ -0.0045512900000000, 0.0007226900000000, -0.0018349900000000 ] - [ -0.0006172400000000, 0.0001061800000000, -0.0005945500000000 ] - [ 0.0026848500000000, 0.0007054600000000, -0.0012209400000000 ] - [ -0.0003389900000000, -0.0000919700000000, 0.0004422100000000 ] - [ 0.0011199900000000, 0.0000943400000000, 0.0003436600000000 ] - [ 0.0005771400000000, -0.0000541800000000, 0.0004959000000000 ] - [ -0.0007717000000000, -0.0002034100000000, -0.0010576000000000 ] - [ 0.0004163700000000, 0.0001030600000000, -0.0005198100000000 ] - [ 0.0008077100000000, -0.0009932900000000, -0.0017551100000000 ] - [ -0.0000738900000000, 0.0000850700000000, 0.0006730800000000 ] - [ -0.0028768900000000, -0.0010510400000000, -0.0017294700000000 ] - [ -0.0002034400000000, -0.0001437700000000, -0.0008525500000000 ] - [ 0.0000079700000000, 0.0000552800000000, -0.0013660400000000 ] - [ 0.0000610200000000, -0.0000306100000000, -0.0008209600000000 ] - [ 0.0010483400000000, 0.0000619900000000, -0.0003260000000000 ] - [ 0.0002531900000000, 0.0000349700000000, 0.0007745200000000 ] - [ 0.0011182000000000, 0.0000387400000000, -0.0010382300000000 ] - [ 0.0005238900000000, 0.0000174000000000, -0.0004095200000000 ] - [ -0.0009343700000000, 0.0000225900000000, -0.0015519700000000 ] - [ 0.0002636400000000, -0.0000042500000000, 0.0002567400000000 ] - [ -0.0040110500000000, -0.0003171500000000, 0.0005600300000000 ] - [ -0.0007048300000000, -0.0000926300000000, 0.0003593900000000 ] - [ 0.0023322000000000, 0.0000490700000000, 0.0001975400000000 ] - [ -0.0000471200000000, -0.0000124300000000, -0.0002805100000000 ] - [ -0.0010256300000000, -0.0001288000000000, -0.0008149300000000 ] - [ -0.0004163200000000, 0.0000672600000000, 0.0001410700000000 ] - [ 0.0019492800000000, 0.0001916300000000, -0.0008242200000000 ] - [ -0.0002814700000000, -0.0000964100000000, -0.0001405800000000 ] - [ 0.0011256900000000, 0.0008208000000000, -0.0012175500000000 ] - [ 0.0004210900000000, -0.0001839500000000, -0.0003000800000000 ] - [ 0.0009454900000000, -0.0030679100000000, -0.0028243500000000 ] - [ 0.0003878200000000, 0.0002672100000000, 0.0000187100000000 ] - [ -0.0037541600000000, 0.0011518000000000, 0.0009011500000000 ] - [ -0.0005919800000000, -0.0000131800000000, 0.0005406000000000 ] - [ 0.0031146000000000, -0.0012666000000000, 0.0005030300000000 ] - [ -0.0000626900000000, 0.0000509100000000, -0.0004594400000000 ] - [ 0.0018832400000000, -0.0002782000000000, -0.0002626700000000 ] - [ 0.0006665200000000, 0.0000573500000000, -0.0004837400000000 ] - [ -0.0050052800000000, 0.0004483900000000, 0.0009796400000000 ] - [ -0.0000357800000000, -0.0000193200000000, 0.0005497500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0042791200000000, -0.0389243900000000, -0.0023637700000000 ] - [ -0.0003043500000000, 0.0010995200000000, 0.0001276300000000 ] - [ -0.0002736700000000, 0.0001848400000000, -0.0001745400000000 ] - [ -0.0002734100000000, 0.0003943500000000, 0.0001080000000000 ] - [ 0.0003390000000000, 0.0005015000000000, -0.0002221900000000 ] - [ 0.0004386700000000, 0.0005031900000000, 0.0000196700000000 ] - [ 0.0001254200000000, -0.0021617900000000, 0.0001259600000000 ] - [ 0.0003177400000000, 0.0006151700000000, 0.0000072400000000 ] - [ 0.0004508500000000, -0.0015477500000000, -0.0002115200000000 ] - [ 0.0003099200000000, 0.0005416700000000, -0.0000152100000000 ] - [ 0.0002759900000000, 0.0007685500000000, 0.0001073800000000 ] - [ 0.0001506500000000, 0.0007699600000000, 0.0000723000000000 ] - [ -0.0003597700000000, 0.0036218900000000, 0.0000401600000000 ] - [ -0.0002708500000000, 0.0035951600000000, 0.0001441200000000 ] - [ -0.0001979500000000, -0.0015897200000000, 0.0000733000000000 ] - [ -0.0003128100000000, 0.0009508500000000, -0.0001089900000000 ] - [ 0.0051684100000000, 0.0010182300000000, 0.0005269100000000 ] - [ -0.0002506900000000, 0.0009405700000000, 0.0000366800000000 ] - [ -0.0044059900000000, 0.0007017500000000, -0.0026046300000000 ] - [ -0.0000475000000000, 0.0009430000000000, 0.0000146900000000 ] - [ -0.0003641300000000, -0.0006107500000000, -0.0007508900000000 ] - [ 0.0002075800000000, 0.0007553900000000, 0.0000140600000000 ] - [ 0.0004987000000000, -0.0005413100000000, 0.0000818100000000 ] - [ 0.0000707600000000, 0.0005498500000000, 0.0000407300000000 ] - [ -0.0082173700000000, 0.0010231900000000, 0.0004374400000000 ] - [ 0.0003823500000000, 0.0016123600000000, -0.0006178500000000 ] - [ 0.0078273800000000, 0.0013064800000000, 0.0039892100000000 ] - [ -0.0000777700000000, 0.0015547800000000, 0.0004667800000000 ] - [ 0.0008820400000000, -0.0011697200000000, -0.0003295600000000 ] - [ -0.0002723500000000, 0.0010830600000000, 0.0004374900000000 ] - [ -0.0014815300000000, -0.0010733600000000, 0.0013008200000000 ] - [ -0.0000261500000000, 0.0010683600000000, -0.0005616600000000 ] - [ -0.0015565200000000, -0.0003312600000000, 0.0019510400000000 ] - [ 0.0000160700000000, 0.0003269000000000, 0.0003625000000000 ] - [ 0.0020565100000000, 0.0001462000000000, -0.0071247900000000 ] - [ -0.0004560500000000, 0.0004675900000000, -0.0002361600000000 ] - [ 0.0048096100000000, 0.0003034400000000, -0.0059318000000000 ] - [ -0.0000435900000000, 0.0004610500000000, -0.0002174000000000 ] - [ -0.0042888900000000, -0.0006447700000000, 0.0011165700000000 ] - [ 0.0005018800000000, 0.0004015100000000, 0.0003923700000000 ] - [ 0.0005180100000000, 0.0001123100000000, 0.0062163600000000 ] - [ -0.0002602800000000, 0.0005642700000000, -0.0010946100000000 ] - [ 0.0007233200000000, -0.0003132700000000, 0.0002264200000000 ] - [ -0.0003010700000000, 0.0003119000000000, 0.0008157300000000 ] - [ 0.0018255600000000, -0.0003046400000000, -0.0000833000000000 ] - [ 0.0002189500000000, 0.0002841800000000, 0.0009050700000000 ] - [ -0.0039939000000000, 0.0021519700000000, 0.0070457300000000 ] - [ 0.0004357000000000, 0.0005483600000000, -0.0010205500000000 ] - [ -0.0008784500000000, 0.0000555100000000, 0.0002091900000000 ] - [ -0.0002465000000000, 0.0004772800000000, 0.0002507600000000 ] - [ 0.0001879900000000, 0.0000235500000000, 0.0000930600000000 ] - [ -0.0000905900000000, 0.0002710500000000, -0.0007196500000000 ] - [ 0.0013348200000000, 0.0011944700000000, 0.0014061900000000 ] - [ 0.0001792600000000, 0.0004490100000000, -0.0003945700000000 ] - [ 0.0003599400000000, -0.0005604500000000, 0.0000993400000000 ] - [ 0.0000338800000000, 0.0001160700000000, 0.0005553300000000 ] - [ 0.0014696100000000, -0.0018627900000000, 0.0017087100000000 ] - [ -0.0000336500000000, 0.0001885300000000, -0.0006573000000000 ] - [ 0.0000912500000000, 0.0000478600000000, 0.0003513400000000 ] - [ 0.0002926400000000, 0.0003731800000000, 0.0002904900000000 ] - [ -0.0006944400000000, -0.0003130900000000, -0.0001009600000000 ] - [ 0.0001208400000000, 0.0001784900000000, 0.0007344800000000 ] - [ 0.0011846200000000, -0.0004272500000000, 0.0008663300000000 ] - [ -0.0002829500000000, 0.0005004800000000, -0.0002086100000000 ] - [ -0.0002613300000000, 0.0034635700000000, 0.0004027400000000 ] - [ -0.0000819900000000, -0.0016967900000000, 0.0000219400000000 ] - [ -0.0011208900000000, -0.0000314700000000, -0.0011774400000000 ] - [ 0.0003905500000000, -0.0008006600000000, -0.0001505600000000 ] - [ -0.0009531300000000, -0.0009341800000000, -0.0014356400000000 ] - [ 0.0001760000000000, -0.0013135700000000, 0.0000347200000000 ] - [ 0.0002162500000000, 0.0021191200000000, -0.0003121200000000 ] - [ 0.0000604100000000, -0.0003393500000000, 0.0002962600000000 ] - [ -0.0007626400000000, 0.0026861000000000, -0.0009537600000000 ] - [ 0.0001220900000000, -0.0003836600000000, -0.0002022900000000 ] - [ 0.0003744500000000, -0.0005246700000000, -0.0001182100000000 ] - [ -0.0000983100000000, -0.0012359100000000, 0.0001178300000000 ] - [ 0.0015833500000000, -0.0000079900000000, 0.0004865500000000 ] - [ -0.0005250600000000, -0.0007986300000000, 0.0003553900000000 ] - [ 0.0000379300000000, 0.0034951700000000, -0.0008190800000000 ] - [ -0.0000234100000000, -0.0016977300000000, -0.0000452800000000 ] - [ -0.0015770600000000, 0.0054806100000000, 0.0007379300000000 ] - [ -0.0005696900000000, -0.0008095800000000, -0.0003021100000000 ] - [ -0.0022433600000000, 0.0003447100000000, 0.0006172500000000 ] - [ -0.0003564400000000, -0.0005003700000000, 0.0004024900000000 ] - [ -0.0001915200000000, 0.0003878400000000, 0.0008360300000000 ] - [ 0.0005413100000000, -0.0003679900000000, 0.0004311200000000 ] - [ 0.0023538600000000, 0.0005284900000000, -0.0035133400000000 ] - [ 0.0003674400000000, -0.0004811100000000, -0.0003046700000000 ] - [ 0.0014955600000000, 0.0004103600000000, -0.0004364000000000 ] - [ -0.0002884500000000, -0.0005322900000000, 0.0010135100000000 ] - [ 0.0008982100000000, 0.0050765700000000, -0.0014810300000000 ] - [ 0.0000312400000000, -0.0008010700000000, -0.0009492000000000 ] - [ -0.0007818700000000, 0.0005417900000000, 0.0023594500000000 ] - [ 0.0002042600000000, -0.0004922600000000, -0.0009799000000000 ] - [ 0.0013709700000000, 0.0005437000000000, -0.0006375000000000 ] - [ 0.0000531400000000, -0.0004537600000000, 0.0009388000000000 ] - [ 0.0010583500000000, 0.0005583200000000, -0.0010939400000000 ] - [ 0.0002495300000000, -0.0005652400000000, -0.0002314600000000 ] - [ 0.0007688500000000, 0.0004947800000000, 0.0032032700000000 ] - [ 0.0004647300000000, -0.0007981000000000, 0.0001804400000000 ] - [ -0.0006682900000000, 0.0064552400000000, -0.0013006500000000 ] - [ -0.0002717900000000, -0.0011243100000000, 0.0000840400000000 ] - [ 0.0010563900000000, 0.0008897400000000, 0.0003069200000000 ] - [ -0.0004589400000000, -0.0008029400000000, -0.0002951800000000 ] - [ 0.0011713600000000, 0.0004950400000000, -0.0022626500000000 ] - [ -0.0005497800000000, -0.0004023000000000, 0.0002879100000000 ] - [ -0.0024216800000000, 0.0003951200000000, 0.0012847300000000 ] - [ -0.0002494600000000, -0.0003121300000000, -0.0002760000000000 ] - [ -0.0028596400000000, 0.0004119800000000, 0.0008520800000000 ] - [ 0.0005484400000000, -0.0004210600000000, -0.0002710500000000 ] - [ 0.0049254300000000, -0.0003282200000000, -0.0013301700000000 ] - [ 0.0002024000000000, -0.0006047900000000, 0.0002619800000000 ] - [ -0.0018542600000000, 0.0004960900000000, -0.0013250800000000 ] - [ -0.0002876300000000, -0.0008207200000000, 0.0006718500000000 ] - [ -0.0005947900000000, 0.0005368500000000, 0.0002063100000000 ] - [ -0.0004259300000000, -0.0007075400000000, -0.0006538500000000 ] - [ -0.0004665800000000, 0.0007221900000000, -0.0003894200000000 ] - [ 0.0003463700000000, -0.0006684700000000, -0.0005936100000000 ] - [ 0.0002540300000000, 0.0025198900000000, -0.0013202300000000 ] - [ 0.0003573900000000, -0.0009769500000000, 0.0007514000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0036736100000000, 0.0393101000000000, 0.0022515800000000 ] - [ -0.0003117400000000, -0.0007643900000000, 0.0000117100000000 ] - [ -0.0003426700000000, -0.0005183000000000, 0.0000363600000000 ] - [ -0.0003434500000000, -0.0007308800000000, -0.0002466400000000 ] - [ 0.0002764100000000, -0.0001682800000000, 0.0000960300000000 ] - [ 0.0001775900000000, -0.0001664600000000, -0.0001464700000000 ] - [ 0.0004902400000000, 0.0018259400000000, -0.0000007500000000 ] - [ 0.0002985700000000, -0.0009510600000000, 0.0001184800000000 ] - [ 0.0001660100000000, 0.0012140100000000, 0.0000727600000000 ] - [ 0.0003063200000000, -0.0008765100000000, -0.0001242100000000 ] - [ 0.0003405900000000, -0.0004361200000000, 0.0000312900000000 ] - [ 0.0004650700000000, -0.0004345600000000, 0.0000667700000000 ] - [ -0.0002567900000000, -0.0040025600000000, 0.0000861900000000 ] - [ -0.0003429900000000, -0.0038907800000000, -0.0000154500000000 ] - [ -0.0004188800000000, 0.0019277400000000, -0.0001999200000000 ] - [ -0.0003036800000000, -0.0006158400000000, -0.0000163000000000 ] - [ -0.0054961100000000, -0.0010099000000000, -0.0004103800000000 ] - [ -0.0000390300000000, -0.0009411900000000, 0.0000846700000000 ] - [ 0.0041460300000000, -0.0006899000000000, 0.0025021700000000 ] - [ -0.0002395500000000, -0.0009413300000000, -0.0001354600000000 ] - [ 0.0006520500000000, 0.0006082800000000, 0.0006281800000000 ] - [ 0.0000814000000000, -0.0007533700000000, -0.0001362900000000 ] - [ -0.0002108300000000, 0.0005385400000000, 0.0000381000000000 ] - [ 0.0002172200000000, -0.0005512100000000, 0.0000797500000000 ] - [ 0.0084802200000000, -0.0010478500000000, -0.0011519400000000 ] - [ -0.0000710100000000, -0.0016152900000000, -0.0001100500000000 ] - [ -0.0074599200000000, -0.0013252500000000, -0.0032507000000000 ] - [ 0.0003907300000000, -0.0015582300000000, 0.0002627000000000 ] - [ -0.0011913300000000, 0.0011727800000000, 0.0010594800000000 ] - [ -0.0000397600000000, -0.0010838300000000, 0.0002933400000000 ] - [ 0.0011688600000000, 0.0010758800000000, -0.0020334900000000 ] - [ -0.0002845800000000, -0.0010696300000000, -0.0001702100000000 ] - [ 0.0010879200000000, 0.0003306300000000, -0.0007905700000000 ] - [ -0.0004853000000000, -0.0003267700000000, 0.0008011000000000 ] - [ -0.0025149100000000, -0.0001415700000000, 0.0059665900000000 ] - [ -0.0000132500000000, -0.0004676700000000, -0.0009295400000000 ] - [ -0.0043248000000000, -0.0003204900000000, 0.0047753700000000 ] - [ 0.0005116700000000, -0.0004621100000000, -0.0009427900000000 ] - [ 0.0047664700000000, 0.0006456900000000, 0.0000464800000000 ] - [ -0.0000314000000000, -0.0004025500000000, 0.0007689800000000 ] - [ -0.0011407800000000, -0.0001074900000000, -0.0076436600000000 ] - [ -0.0003545800000000, -0.0005634900000000, -0.0003348500000000 ] - [ -0.0013373100000000, 0.0003124200000000, 0.0012065500000000 ] - [ -0.0003132100000000, -0.0003122400000000, 0.0006152200000000 ] - [ -0.0012099200000000, 0.0003054000000000, 0.0015152300000000 ] - [ 0.0003947500000000, -0.0002849000000000, 0.0005275900000000 ] - [ 0.0046112000000000, -0.0021611200000000, -0.0085353000000000 ] - [ 0.0001811800000000, -0.0005487000000000, -0.0004134800000000 ] - [ 0.0005669800000000, 0.0002574800000000, 0.0005510100000000 ] - [ -0.0000690800000000, -0.0001585400000000, 0.0005013200000000 ] - [ -0.0005003700000000, -0.0003442500000000, -0.0008392000000000 ] - [ -0.0002255900000000, -0.0005913300000000, -0.0000308600000000 ] - [ -0.0010148500000000, -0.0008751400000000, -0.0021562100000000 ] - [ 0.0001358000000000, -0.0001300500000000, -0.0003591500000000 ] - [ -0.0000446400000000, 0.0002417100000000, 0.0006528800000000 ] - [ 0.0002816200000000, -0.0004356400000000, 0.0001972400000000 ] - [ -0.0011568900000000, 0.0015518100000000, -0.0024619100000000 ] - [ 0.0003486800000000, -0.0005078100000000, -0.0000959900000000 ] - [ 0.0002247800000000, 0.0002717500000000, 0.0004009000000000 ] - [ 0.0000227400000000, -0.0000544000000000, 0.0004623100000000 ] - [ 0.0003735900000000, -0.0000103300000000, 0.0008496400000000 ] - [ -0.0004370600000000, -0.0004985300000000, 0.0000160800000000 ] - [ -0.0014993300000000, 0.0007286700000000, -0.0016266100000000 ] - [ -0.0000327200000000, -0.0001817000000000, -0.0005432500000000 ] - [ 0.0001574500000000, -0.0045540400000000, -0.0000502400000000 ] - [ -0.0000155600000000, 0.0006042500000000, 0.0003235400000000 ] - [ 0.0010116100000000, 0.0011308400000000, 0.0008300000000000 ] - [ -0.0004908700000000, 0.0018977900000000, -0.0001964200000000 ] - [ 0.0010479300000000, -0.0001623500000000, 0.0010844900000000 ] - [ -0.0000779900000000, 0.0002188400000000, -0.0003823000000000 ] - [ -0.0001180200000000, -0.0010265000000000, 0.0006617900000000 ] - [ 0.0000371300000000, 0.0014344000000000, 0.0000525500000000 ] - [ 0.0008624300000000, -0.0015974900000000, 0.0006114900000000 ] - [ -0.0000239000000000, 0.0014769300000000, -0.0001426700000000 ] - [ -0.0002763700000000, -0.0005694600000000, 0.0004643500000000 ] - [ 0.0001961100000000, 0.0001431200000000, 0.0002281000000000 ] - [ -0.0016665600000000, 0.0011073800000000, -0.0001430900000000 ] - [ 0.0004302800000000, 0.0018967600000000, -0.0000074600000000 ] - [ -0.0001298800000000, -0.0045804900000000, 0.0004668000000000 ] - [ -0.0000740800000000, 0.0006042300000000, -0.0003039300000000 ] - [ 0.0004718600000000, -0.0052049300000000, -0.0015189600000000 ] - [ -0.0004073200000000, 0.0008100700000000, -0.0007182600000000 ] - [ 0.0012636000000000, -0.0003419400000000, 0.0003975500000000 ] - [ -0.0006209500000000, 0.0005005500000000, 0.0006169300000000 ] - [ 0.0011672800000000, -0.0003884600000000, 0.0001811500000000 ] - [ 0.0004359600000000, 0.0003682400000000, 0.0005872800000000 ] - [ -0.0013754600000000, -0.0005268000000000, 0.0024996600000000 ] - [ 0.0006084200000000, 0.0004814100000000, -0.0007123300000000 ] - [ -0.0017677300000000, -0.0004069400000000, 0.0019930600000000 ] - [ 0.0000139500000000, 0.0005323700000000, 0.0005383000000000 ] - [ -0.0009678900000000, -0.0048141900000000, -0.0002222900000000 ] - [ -0.0003067700000000, 0.0008024000000000, -0.0006025800000000 ] - [ 0.0010556200000000, -0.0005378100000000, -0.0039104600000000 ] - [ 0.0000702300000000, 0.0004923900000000, -0.0005744600000000 ] - [ -0.0010987600000000, -0.0005439900000000, 0.0021958900000000 ] - [ 0.0002214700000000, 0.0004543900000000, 0.0006156500000000 ] - [ -0.0002409300000000, -0.0005586500000000, 0.0004092800000000 ] - [ 0.0005692600000000, 0.0005642300000000, -0.0004548500000000 ] - [ 0.0000460500000000, -0.0004903200000000, -0.0025148000000000 ] - [ 0.0003537700000000, 0.0007974200000000, 0.0005063300000000 ] - [ -0.0002323500000000, -0.0067894100000000, 0.0023018200000000 ] - [ -0.0005453200000000, 0.0011229300000000, 0.0005989700000000 ] - [ -0.0018778400000000, -0.0008936000000000, -0.0009932400000000 ] - [ -0.0003598900000000, 0.0008026200000000, -0.0003897300000000 ] - [ -0.0018995800000000, -0.0004995700000000, 0.0025509600000000 ] - [ -0.0001778900000000, 0.0004013000000000, -0.0000003200000000 ] - [ 0.0016920000000000, -0.0004005000000000, -0.0015743500000000 ] - [ -0.0004785200000000, 0.0003117100000000, -0.0000120100000000 ] - [ 0.0035900300000000, -0.0004138300000000, -0.0011442600000000 ] - [ 0.0001805400000000, 0.0004209500000000, -0.0000189800000000 ] - [ -0.0042022300000000, 0.0003009300000000, 0.0016176000000000 ] - [ 0.0005245900000000, 0.0006044000000000, 0.0000273300000000 ] - [ 0.0011672900000000, -0.0004896900000000, 0.0023308400000000 ] - [ -0.0003956300000000, 0.0008203300000000, 0.0003336200000000 ] - [ -0.0000898500000000, -0.0005305800000000, -0.0012162500000000 ] - [ -0.0002571400000000, 0.0007075200000000, -0.0003520600000000 ] - [ 0.0011495900000000, -0.0007245600000000, -0.0006178600000000 ] - [ 0.0003374800000000, 0.0006685200000000, -0.0004139500000000 ] - [ 0.0004080800000000, -0.0026970400000000, 0.0021827900000000 ] - [ 0.0003253700000000, 0.0009746100000000, 0.0002575600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004261900000000, -0.0020212400000000, -0.0290145100000000 ] - [ -0.0002622100000000, 0.0002227000000000, -0.0001046300000000 ] - [ -0.0004111400000000, -0.0002705900000000, -0.0004532400000000 ] - [ -0.0003003700000000, 0.0000107900000000, -0.0003111000000000 ] - [ 0.0002221500000000, 0.0000828800000000, 0.0002036900000000 ] - [ 0.0003283400000000, 0.0003250500000000, 0.0002037700000000 ] - [ 0.0003730800000000, -0.0002307400000000, 0.0022719700000000 ] - [ 0.0003434400000000, -0.0001102400000000, 0.0002310400000000 ] - [ 0.0004027400000000, -0.0003072700000000, 0.0004632600000000 ] - [ 0.0002820500000000, -0.0001107100000000, 0.0000088500000000 ] - [ 0.0004094700000000, 0.0001704400000000, 0.0009433800000000 ] - [ 0.0004353000000000, 0.0002026700000000, 0.0009431500000000 ] - [ -0.0001977500000000, -0.0001368100000000, -0.0016774300000000 ] - [ -0.0000604500000000, -0.0002507600000000, -0.0012542200000000 ] - [ -0.0000414400000000, 0.0000305600000000, -0.0007009100000000 ] - [ -0.0003295600000000, 0.0002125000000000, -0.0001454700000000 ] - [ 0.0004734200000000, 0.0005272800000000, -0.0026583100000000 ] - [ -0.0001640100000000, 0.0000657300000000, -0.0000842800000000 ] - [ 0.0030156300000000, -0.0026608200000000, -0.0006820700000000 ] - [ -0.0000731500000000, 0.0001845800000000, -0.0001822500000000 ] - [ 0.0010015700000000, -0.0008163700000000, 0.0014068600000000 ] - [ 0.0002253100000000, 0.0002484900000000, 0.0000855900000000 ] - [ 0.0001538300000000, 0.0000030300000000, 0.0010217700000000 ] - [ 0.0001298100000000, 0.0000559700000000, 0.0002253800000000 ] - [ -0.0056235700000000, 0.0008315800000000, -0.0047831200000000 ] - [ -0.0001261600000000, 0.0000267900000000, -0.0008136300000000 ] - [ -0.0005752500000000, 0.0028366600000000, -0.0075897500000000 ] - [ 0.0001296500000000, -0.0001079300000000, -0.0003728300000000 ] - [ -0.0005629500000000, 0.0006774000000000, 0.0042342300000000 ] - [ -0.0001763000000000, -0.0000443800000000, 0.0008957400000000 ] - [ -0.0018389200000000, -0.0000973800000000, 0.0018347600000000 ] - [ -0.0003176600000000, 0.0000203500000000, -0.0000601900000000 ] - [ -0.0018468900000000, 0.0002047400000000, 0.0014699000000000 ] - [ -0.0004308200000000, -0.0000886000000000, 0.0007829700000000 ] - [ -0.0039169400000000, -0.0022298600000000, 0.0016964000000000 ] - [ -0.0004108900000000, 0.0002485700000000, -0.0007210800000000 ] - [ -0.0041041700000000, -0.0020457200000000, 0.0060347700000000 ] - [ 0.0000739000000000, 0.0002247600000000, -0.0003337000000000 ] - [ -0.0032657000000000, -0.0000747800000000, 0.0006531700000000 ] - [ 0.0000331700000000, -0.0000715400000000, 0.0004332800000000 ] - [ -0.0012356000000000, 0.0027489200000000, 0.0054782900000000 ] - [ -0.0003376100000000, -0.0003038700000000, -0.0005011600000000 ] - [ -0.0011890800000000, -0.0001960400000000, -0.0005965200000000 ] - [ -0.0004115500000000, 0.0001126000000000, 0.0004990200000000 ] - [ -0.0009634600000000, -0.0000752900000000, 0.0027036800000000 ] - [ 0.0001928600000000, 0.0000805200000000, 0.0009310900000000 ] - [ -0.0054204700000000, 0.0057006300000000, 0.0053789300000000 ] - [ 0.0003053500000000, -0.0002015700000000, -0.0007668300000000 ] - [ 0.0012529000000000, -0.0002508500000000, -0.0003606500000000 ] - [ -0.0002045900000000, 0.0002256600000000, 0.0002690100000000 ] - [ 0.0005063100000000, 0.0006794900000000, -0.0007530200000000 ] - [ -0.0000220100000000, -0.0003939000000000, -0.0003611100000000 ] - [ 0.0014304400000000, 0.0012993600000000, 0.0015658800000000 ] - [ 0.0002429400000000, 0.0000224300000000, -0.0003464700000000 ] - [ 0.0001312000000000, -0.0000616500000000, 0.0009331400000000 ] - [ 0.0001147100000000, -0.0001106500000000, 0.0004712000000000 ] - [ 0.0015883100000000, 0.0000332800000000, 0.0021392500000000 ] - [ 0.0002020800000000, -0.0001771000000000, -0.0003312600000000 ] - [ 0.0000193600000000, -0.0001428800000000, 0.0008760400000000 ] - [ 0.0001509100000000, 0.0002270500000000, 0.0004944700000000 ] - [ -0.0000866600000000, -0.0006017400000000, -0.0000598000000000 ] - [ -0.0001301100000000, -0.0000235500000000, 0.0002279000000000 ] - [ 0.0028316400000000, 0.0021898300000000, 0.0021439900000000 ] - [ -0.0001069500000000, 0.0001233000000000, -0.0004237900000000 ] - [ -0.0002596300000000, 0.0006429300000000, 0.0045476200000000 ] - [ 0.0000210300000000, -0.0005838800000000, 0.0003738800000000 ] - [ -0.0004004600000000, -0.0002145600000000, 0.0014979200000000 ] - [ -0.0003237800000000, 0.0010044600000000, 0.0003691700000000 ] - [ -0.0007648700000000, -0.0008822500000000, -0.0025233100000000 ] - [ -0.0000921600000000, -0.0002981100000000, -0.0005412900000000 ] - [ 0.0003395100000000, 0.0010144300000000, -0.0012531000000000 ] - [ 0.0001000000000000, 0.0005223500000000, 0.0000066300000000 ] - [ -0.0008108400000000, -0.0003153900000000, -0.0029133700000000 ] - [ 0.0000065200000000, 0.0004970300000000, -0.0003552600000000 ] - [ 0.0004264700000000, -0.0007753700000000, -0.0009295800000000 ] - [ 0.0000963500000000, -0.0006562600000000, -0.0002307200000000 ] - [ 0.0004719000000000, 0.0003420600000000, 0.0017990500000000 ] - [ 0.0000121900000000, 0.0003298500000000, 0.0008317000000000 ] - [ 0.0003420400000000, -0.0022090700000000, 0.0042862800000000 ] - [ -0.0000954000000000, -0.0005553000000000, 0.0000358700000000 ] - [ -0.0003175100000000, 0.0019678600000000, 0.0031929300000000 ] - [ -0.0003618000000000, 0.0002555600000000, -0.0003994200000000 ] - [ -0.0003762800000000, -0.0003621500000000, 0.0025353200000000 ] - [ -0.0005482600000000, -0.0000411300000000, 0.0007909200000000 ] - [ 0.0002843700000000, -0.0000708600000000, -0.0012716500000000 ] - [ 0.0004524300000000, -0.0000293000000000, 0.0002822600000000 ] - [ 0.0023385800000000, -0.0003028300000000, -0.0030959700000000 ] - [ 0.0005628100000000, 0.0001156700000000, -0.0006050000000000 ] - [ 0.0010195100000000, -0.0000250800000000, 0.0010819700000000 ] - [ -0.0000911000000000, 0.0000689000000000, 0.0008363600000000 ] - [ 0.0001437600000000, -0.0011445100000000, 0.0037617700000000 ] - [ -0.0000206700000000, -0.0001973300000000, -0.0004124800000000 ] - [ 0.0010065300000000, 0.0001062800000000, -0.0048611900000000 ] - [ 0.0002142000000000, -0.0001124600000000, -0.0010947800000000 ] - [ 0.0009581400000000, -0.0000150300000000, -0.0001239100000000 ] - [ 0.0001726000000000, 0.0000444000000000, 0.0007329800000000 ] - [ 0.0010483600000000, 0.0000235000000000, -0.0012437200000000 ] - [ 0.0004933500000000, -0.0000362500000000, -0.0005410000000000 ] - [ 0.0014708700000000, 0.0016801000000000, -0.0017839300000000 ] - [ 0.0005192100000000, -0.0003365900000000, 0.0002630400000000 ] - [ 0.0001297800000000, -0.0022866300000000, 0.0048980100000000 ] - [ -0.0003364200000000, -0.0003553000000000, 0.0003612200000000 ] - [ 0.0007469200000000, 0.0001317700000000, 0.0008758500000000 ] - [ -0.0003220300000000, -0.0000390800000000, -0.0001683600000000 ] - [ 0.0012233900000000, -0.0000703900000000, -0.0015387500000000 ] - [ -0.0002504300000000, 0.0000548800000000, -0.0000043200000000 ] - [ 0.0014424000000000, 0.0000997400000000, 0.0000019200000000 ] - [ -0.0002218900000000, -0.0001071500000000, -0.0000694500000000 ] - [ 0.0032936300000000, 0.0001859900000000, -0.0014013000000000 ] - [ 0.0005059300000000, -0.0001032600000000, -0.0002334600000000 ] - [ 0.0039638000000000, -0.0013637600000000, 0.0009673700000000 ] - [ 0.0004575500000000, 0.0000954300000000, 0.0002372800000000 ] - [ -0.0014262100000000, -0.0015489300000000, -0.0014405800000000 ] - [ -0.0004279100000000, 0.0001794600000000, 0.0003973400000000 ] - [ -0.0001773800000000, 0.0002882900000000, 0.0001476400000000 ] - [ -0.0002972700000000, -0.0001464200000000, -0.0003715300000000 ] - [ 0.0008862000000000, 0.0002679800000000, -0.0011746400000000 ] - [ 0.0003999100000000, -0.0001130300000000, -0.0006207100000000 ] - [ 0.0006746800000000, -0.0014007500000000, 0.0018185300000000 ] - [ 0.0002661700000000, 0.0001377400000000, 0.0005594700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002596100000000, 0.0025900400000000, 0.0289577200000000 ] - [ -0.0003500600000000, 0.0001085000000000, 0.0002475800000000 ] - [ -0.0002010100000000, -0.0000598800000000, 0.0003105900000000 ] - [ -0.0003120600000000, -0.0003439300000000, 0.0001681700000000 ] - [ 0.0003886300000000, 0.0002488800000000, -0.0003320200000000 ] - [ 0.0002828300000000, 0.0000067200000000, -0.0003320100000000 ] - [ 0.0002410700000000, -0.0001035200000000, -0.0021436800000000 ] - [ 0.0002682300000000, -0.0002216500000000, -0.0001011100000000 ] - [ 0.0002068900000000, -0.0000225200000000, -0.0006045200000000 ] - [ 0.0003293800000000, -0.0002198800000000, -0.0001512700000000 ] - [ 0.0002015800000000, 0.0001649500000000, -0.0008008600000000 ] - [ 0.0001770900000000, 0.0001263600000000, -0.0008007900000000 ] - [ -0.0004144800000000, -0.0001849100000000, 0.0018071000000000 ] - [ -0.0005510000000000, -0.0000933300000000, 0.0013842300000000 ] - [ -0.0005709700000000, 0.0003041700000000, 0.0005689800000000 ] - [ -0.0002827900000000, 0.0001197800000000, 0.0000168700000000 ] - [ -0.0007366700000000, -0.0005082500000000, 0.0027959000000000 ] - [ -0.0001233900000000, -0.0000684400000000, 0.0002139300000000 ] - [ -0.0032959300000000, 0.0026575900000000, 0.0005289400000000 ] - [ -0.0002129100000000, -0.0001838000000000, 0.0000511600000000 ] - [ -0.0007234100000000, 0.0008259100000000, -0.0015432800000000 ] - [ 0.0000618900000000, -0.0002472300000000, -0.0002165400000000 ] - [ 0.0001371500000000, -0.0000036500000000, -0.0008926800000000 ] - [ 0.0001563700000000, -0.0000579200000000, -0.0000955200000000 ] - [ 0.0059479900000000, -0.0008512000000000, 0.0040130000000000 ] - [ 0.0004382000000000, -0.0000263600000000, 0.0000815900000000 ] - [ 0.0008517200000000, -0.0028675400000000, 0.0083114100000000 ] - [ 0.0001815300000000, 0.0001079600000000, 0.0011048100000000 ] - [ 0.0002493900000000, -0.0006903500000000, -0.0035066800000000 ] - [ -0.0001357000000000, 0.0000468500000000, -0.0001649000000000 ] - [ 0.0015354500000000, 0.0000950100000000, -0.0025640900000000 ] - [ 0.0000070500000000, -0.0000177300000000, -0.0006689600000000 ] - [ 0.0013699500000000, -0.0002029400000000, -0.0003161100000000 ] - [ -0.0000381500000000, 0.0000882400000000, 0.0003784300000000 ] - [ 0.0034880300000000, 0.0022578100000000, -0.0028099100000000 ] - [ -0.0000583700000000, -0.0002483400000000, -0.0004390500000000 ] - [ 0.0045738300000000, 0.0019969900000000, -0.0071971400000000 ] - [ 0.0003955100000000, -0.0002248200000000, -0.0008307400000000 ] - [ 0.0037335200000000, 0.0000749500000000, 0.0005151700000000 ] - [ 0.0004364200000000, 0.0000712000000000, 0.0007318600000000 ] - [ 0.0005834400000000, -0.0026966000000000, -0.0069102500000000 ] - [ -0.0002768400000000, 0.0003044200000000, -0.0009317400000000 ] - [ 0.0005753300000000, 0.0001954400000000, 0.0020385500000000 ] - [ -0.0002028700000000, -0.0001128100000000, 0.0009344500000000 ] - [ 0.0015759700000000, 0.0000763300000000, -0.0012741300000000 ] - [ 0.0004217900000000, -0.0000804700000000, 0.0004998700000000 ] - [ 0.0060613100000000, -0.0058003800000000, -0.0068311100000000 ] - [ 0.0003095300000000, 0.0002018700000000, -0.0006615000000000 ] - [ -0.0015673100000000, 0.0005698400000000, 0.0011266700000000 ] - [ -0.0001109300000000, 0.0000937400000000, 0.0004839400000000 ] - [ -0.0008163400000000, -0.0009947100000000, -0.0000076200000000 ] - [ -0.0002937800000000, 0.0000743700000000, -0.0003909500000000 ] - [ -0.0011080200000000, -0.0009791000000000, -0.0023114200000000 ] - [ 0.0000728900000000, 0.0002981000000000, -0.0004037100000000 ] - [ 0.0001860400000000, -0.0002582000000000, -0.0001821900000000 ] - [ 0.0002011200000000, -0.0002086200000000, 0.0002811500000000 ] - [ -0.0012798000000000, -0.0003701800000000, -0.0029001400000000 ] - [ 0.0001138000000000, -0.0001423000000000, -0.0004200000000000 ] - [ 0.0002965700000000, 0.0004624200000000, -0.0001242000000000 ] - [ 0.0001654800000000, 0.0000931000000000, 0.0002567900000000 ] - [ -0.0002274500000000, 0.0002808300000000, 0.0008160400000000 ] - [ -0.0001854700000000, -0.0002957300000000, 0.0005251500000000 ] - [ -0.0031058800000000, -0.0018511600000000, -0.0028938500000000 ] - [ -0.0002087000000000, 0.0001960500000000, -0.0003280700000000 ] - [ 0.0001856500000000, -0.0017412300000000, -0.0041955400000000 ] - [ -0.0001188900000000, -0.0005100100000000, -0.0000277200000000 ] - [ 0.0002994700000000, 0.0013124300000000, -0.0018347800000000 ] - [ 0.0002255900000000, 0.0000896600000000, -0.0007138300000000 ] - [ 0.0008587000000000, -0.0002088900000000, 0.0021675000000000 ] - [ 0.0001906100000000, -0.0007998600000000, 0.0001930900000000 ] - [ -0.0002450200000000, 0.0000829200000000, 0.0016018300000000 ] - [ -0.0000030600000000, 0.0005723200000000, 0.0003431100000000 ] - [ 0.0009117700000000, 0.0014239900000000, 0.0025744900000000 ] - [ 0.0000909800000000, 0.0005963400000000, 0.0000092500000000 ] - [ -0.0003310700000000, -0.0003156300000000, 0.0012772600000000 ] - [ -0.0000001800000000, -0.0004406400000000, 0.0005767700000000 ] - [ -0.0005700900000000, 0.0007595700000000, -0.0014489200000000 ] - [ -0.0001088300000000, 0.0007644400000000, -0.0004823500000000 ] - [ -0.0003414300000000, 0.0011388700000000, -0.0045950500000000 ] - [ -0.0000018700000000, -0.0005400200000000, -0.0003840300000000 ] - [ -0.0007278300000000, -0.0017936100000000, -0.0040797100000000 ] - [ -0.0006155400000000, -0.0002556900000000, -0.0006178600000000 ] - [ -0.0005975900000000, 0.0003630100000000, -0.0015205200000000 ] - [ -0.0004290800000000, 0.0000404600000000, 0.0002273300000000 ] - [ 0.0006962700000000, 0.0000741200000000, 0.0022938800000000 ] - [ 0.0005254500000000, 0.0000293200000000, 0.0007379700000000 ] - [ -0.0013619200000000, 0.0003130400000000, 0.0020712200000000 ] - [ 0.0004142500000000, -0.0001165000000000, -0.0004148200000000 ] - [ -0.0012949600000000, 0.0000248700000000, 0.0004847300000000 ] - [ -0.0001836900000000, -0.0000691900000000, 0.0007186300000000 ] - [ -0.0003636400000000, 0.0012189300000000, -0.0053542000000000 ] - [ -0.0002540300000000, 0.0001974300000000, -0.0011411400000000 ] - [ -0.0007317700000000, -0.0000959800000000, 0.0033222400000000 ] - [ 0.0000604600000000, 0.0001119500000000, -0.0004559700000000 ] - [ -0.0006834100000000, 0.0000176100000000, 0.0016707800000000 ] - [ 0.0001017600000000, -0.0000439800000000, 0.0008187300000000 ] - [ -0.0002295600000000, -0.0000259000000000, 0.0005617800000000 ] - [ 0.0003252300000000, 0.0000355600000000, -0.0001432600000000 ] - [ -0.0006773300000000, -0.0017035400000000, 0.0024646100000000 ] - [ 0.0002973600000000, 0.0003370400000000, 0.0004205500000000 ] - [ -0.0010050000000000, 0.0020233900000000, -0.0039975300000000 ] - [ -0.0004812700000000, 0.0003560400000000, 0.0003259000000000 ] - [ -0.0015674900000000, -0.0001333600000000, -0.0015632300000000 ] - [ -0.0004978100000000, 0.0000394300000000, -0.0005168800000000 ] - [ -0.0019467100000000, 0.0000632800000000, 0.0018374400000000 ] - [ -0.0004783300000000, -0.0000546300000000, 0.0002935200000000 ] - [ -0.0021745900000000, -0.0001027200000000, -0.0003024600000000 ] - [ -0.0005067300000000, 0.0001072300000000, -0.0002181700000000 ] - [ -0.0025643000000000, -0.0001834600000000, 0.0011160200000000 ] - [ 0.0002222700000000, 0.0001035900000000, -0.0000528400000000 ] - [ -0.0032400300000000, 0.0013601100000000, -0.0007010100000000 ] - [ 0.0002705900000000, -0.0000948200000000, 0.0000493400000000 ] - [ 0.0007437700000000, 0.0015293500000000, 0.0024519500000000 ] - [ -0.0002555600000000, -0.0001794900000000, 0.0006117000000000 ] - [ -0.0005067600000000, -0.0002867300000000, -0.0011634900000000 ] - [ -0.0003855200000000, 0.0001460700000000, -0.0006362600000000 ] - [ -0.0002020700000000, -0.0002677500000000, 0.0001710400000000 ] - [ 0.0002831300000000, 0.0001128800000000, -0.0003857200000000 ] - [ -0.0000102700000000, 0.0012563500000000, -0.0009591900000000 ] - [ 0.0004168900000000, -0.0001379600000000, 0.0004464700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0046033800000000, 0.0055310700000000, 0.0006767200000000 ] - [ -0.0003026000000000, 0.0000598900000000, 0.0000477300000000 ] - [ 0.0023352300000000, 0.0040901900000000, -0.0032094100000000 ] - [ -0.0003214500000000, -0.0002619300000000, -0.0001373500000000 ] - [ 0.0002889900000000, 0.0001034900000000, 0.0000144300000000 ] - [ -0.0000074100000000, 0.0006739400000000, 0.0007946100000000 ] - [ 0.0006160600000000, 0.0001891600000000, 0.0000592300000000 ] - [ 0.0003236800000000, -0.0002397300000000, 0.0000807800000000 ] - [ -0.0000074100000000, -0.0006739400000000, 0.0007946100000000 ] - [ 0.0002889900000000, -0.0001034900000000, 0.0000144300000000 ] - [ 0.0003236800000000, 0.0002397300000000, 0.0000807800000000 ] - [ 0.0006160600000000, -0.0001891600000000, 0.0000592300000000 ] - [ 0.0046033800000000, -0.0055310700000000, 0.0006767200000000 ] - [ -0.0003026000000000, -0.0000598900000000, 0.0000477300000000 ] - [ 0.0023352300000000, -0.0040901900000000, -0.0032094100000000 ] - [ -0.0003214500000000, 0.0002619300000000, -0.0001373500000000 ] - [ -0.0347459500000000, 0.0000000000000000, 0.0063168900000000 ] - [ -0.0001987000000000, 0.0000000000000000, 0.0000464400000000 ] - [ 0.0022216500000000, 0.0000000000000000, -0.0005488000000000 ] - [ -0.0000985400000000, 0.0000000000000000, -0.0000836700000000 ] - [ -0.0000966500000000, 0.0002734000000000, -0.0000643900000000 ] - [ -0.0000966500000000, -0.0002734000000000, -0.0000643900000000 ] - [ 0.0002843500000000, -0.0000700200000000, 0.0001004200000000 ] - [ 0.0002843500000000, 0.0000700200000000, 0.0001004200000000 ] - [ -0.0002908000000000, 0.0000577500000000, -0.0006822500000000 ] - [ -0.0002908000000000, -0.0000577500000000, -0.0006822500000000 ] - [ 0.0011504100000000, -0.0000858000000000, 0.0002685600000000 ] - [ 0.0011504100000000, 0.0000858000000000, 0.0002685600000000 ] - [ -0.0019106000000000, 0.0000000000000000, 0.0001908300000000 ] - [ -0.0002136200000000, 0.0000000000000000, 0.0003873200000000 ] - [ 0.0031483600000000, 0.0000000000000000, 0.0011001100000000 ] - [ -0.0000677800000000, 0.0000000000000000, -0.0003086200000000 ] - [ -0.0007711600000000, 0.0000106500000000, 0.0003262500000000 ] - [ -0.0007711600000000, -0.0000106500000000, 0.0003262500000000 ] - [ 0.0006861500000000, 0.0000482800000000, -0.0006479000000000 ] - [ 0.0006861500000000, -0.0000482800000000, -0.0006479000000000 ] - [ -0.0063111300000000, 0.0000000000000000, 0.0061501800000000 ] - [ 0.0001377600000000, 0.0000000000000000, -0.0005824500000000 ] - [ 0.0108647400000000, 0.0000000000000000, 0.0059584700000000 ] - [ 0.0003775600000000, 0.0000000000000000, 0.0006198500000000 ] - [ -0.0002376800000000, 0.0003238200000000, -0.0003253300000000 ] - [ -0.0002376800000000, -0.0003238200000000, -0.0003253300000000 ] - [ 0.0000546400000000, -0.0005925000000000, 0.0012330400000000 ] - [ 0.0000546400000000, 0.0005925000000000, 0.0012330400000000 ] - [ -0.0013069000000000, 0.0000000000000000, -0.0010472800000000 ] - [ 0.0002624800000000, 0.0000000000000000, 0.0007137300000000 ] - [ 0.0092228100000000, 0.0000000000000000, -0.0020412500000000 ] - [ 0.0003708000000000, 0.0000000000000000, -0.0006784400000000 ] - [ -0.0011056200000000, -0.0011427100000000, 0.0004133600000000 ] - [ -0.0003053400000000, 0.0002573400000000, 0.0002014600000000 ] - [ -0.0000685500000000, -0.0000907500000000, -0.0004847300000000 ] - [ 0.0000804600000000, -0.0003159600000000, -0.0004811800000000 ] - [ -0.0011543200000000, -0.0010407200000000, -0.0027782600000000 ] - [ 0.0001422900000000, 0.0001646400000000, -0.0003715700000000 ] - [ 0.0004038600000000, -0.0004021400000000, 0.0000449100000000 ] - [ 0.0001666000000000, -0.0001622100000000, 0.0003693500000000 ] - [ -0.0011543200000000, 0.0010407200000000, -0.0027782600000000 ] - [ 0.0001422900000000, -0.0001646400000000, -0.0003715700000000 ] - [ 0.0004038600000000, 0.0004021400000000, 0.0000449100000000 ] - [ 0.0001666000000000, 0.0001622100000000, 0.0003693500000000 ] - [ -0.0003053400000000, -0.0002573400000000, 0.0002014600000000 ] - [ -0.0011056200000000, 0.0011427100000000, 0.0004133600000000 ] - [ 0.0000804600000000, 0.0003159600000000, -0.0004811800000000 ] - [ -0.0000685500000000, 0.0000907500000000, -0.0004847300000000 ] - [ 0.0030255800000000, 0.0001670200000000, 0.0003745500000000 ] - [ 0.0000777900000000, -0.0005947300000000, 0.0003735200000000 ] - [ -0.0002575000000000, 0.0005623300000000, -0.0000409700000000 ] - [ -0.0011061800000000, 0.0006462600000000, 0.0000454400000000 ] - [ 0.0014834600000000, -0.0000530000000000, 0.0008674200000000 ] - [ 0.0001052800000000, -0.0005575900000000, -0.0002031100000000 ] - [ -0.0007342000000000, 0.0008124900000000, 0.0000381400000000 ] - [ 0.0000024500000000, 0.0005562600000000, 0.0001496600000000 ] - [ 0.0014834600000000, 0.0000530000000000, 0.0008674200000000 ] - [ 0.0001052800000000, 0.0005575900000000, -0.0002031100000000 ] - [ -0.0007342000000000, -0.0008124900000000, 0.0000381400000000 ] - [ 0.0000024500000000, -0.0005562600000000, 0.0001496600000000 ] - [ 0.0000777900000000, 0.0005947300000000, 0.0003735200000000 ] - [ 0.0030255800000000, -0.0001670200000000, 0.0003745500000000 ] - [ -0.0011061800000000, -0.0006462600000000, 0.0000454400000000 ] - [ -0.0002575000000000, -0.0005623300000000, -0.0000409700000000 ] - [ -0.0001103400000000, -0.0004546700000000, -0.0005040400000000 ] - [ -0.0001103400000000, 0.0004546700000000, -0.0005040400000000 ] - [ -0.0009861100000000, 0.0005908900000000, 0.0004776100000000 ] - [ -0.0009861100000000, -0.0005908900000000, 0.0004776100000000 ] - [ 0.0018739400000000, 0.0000000000000000, 0.0012337500000000 ] - [ 0.0005298900000000, 0.0000000000000000, 0.0005099200000000 ] - [ -0.0031106200000000, 0.0000000000000000, 0.0014445000000000 ] - [ 0.0004422100000000, 0.0000000000000000, -0.0005243800000000 ] - [ 0.0002517900000000, 0.0001935200000000, 0.0008499000000000 ] - [ 0.0002517900000000, -0.0001935200000000, 0.0008499000000000 ] - [ -0.0007297400000000, -0.0002743200000000, -0.0007949700000000 ] - [ -0.0007297400000000, 0.0002743200000000, -0.0007949700000000 ] - [ 0.0017886100000000, 0.0000000000000000, -0.0027204500000000 ] - [ 0.0001775900000000, 0.0000000000000000, -0.0007927500000000 ] - [ -0.0025011300000000, 0.0000000000000000, -0.0034628300000000 ] - [ 0.0000772800000000, 0.0000000000000000, 0.0007269500000000 ] - [ 0.0006232100000000, 0.0000479100000000, -0.0003702600000000 ] - [ 0.0006232100000000, -0.0000479100000000, -0.0003702600000000 ] - [ 0.0000003000000000, -0.0002863900000000, 0.0003017300000000 ] - [ 0.0000003000000000, 0.0002863900000000, 0.0003017300000000 ] - [ -0.0005065700000000, 0.0000000000000000, -0.0054216300000000 ] - [ -0.0003823700000000, 0.0000000000000000, 0.0003413400000000 ] - [ 0.0052409200000000, 0.0000000000000000, -0.0011100800000000 ] - [ -0.0004612300000000, 0.0000000000000000, -0.0003569500000000 ] - [ -0.0000300000000000, -0.0001536300000000, 0.0001362000000000 ] - [ -0.0000300000000000, 0.0001536300000000, 0.0001362000000000 ] - [ -0.0009872500000000, 0.0001767700000000, -0.0002798800000000 ] - [ -0.0009872500000000, -0.0001767700000000, -0.0002798800000000 ] - [ 0.0054029600000000, 0.0000000000000000, -0.0004249500000000 ] - [ 0.0004335600000000, 0.0000000000000000, -0.0001340200000000 ] - [ -0.0079026200000000, 0.0000000000000000, -0.0013424900000000 ] - [ 0.0002651700000000, 0.0000000000000000, 0.0001270100000000 ] - [ -0.0005712400000000, -0.0001799500000000, 0.0005405300000000 ] - [ -0.0005712400000000, 0.0001799500000000, 0.0005405300000000 ] - [ -0.0001210100000000, 0.0005145100000000, -0.0005135500000000 ] - [ -0.0001210100000000, -0.0005145100000000, -0.0005135500000000 ] - [ 0.0006221400000000, 0.0000000000000000, 0.0012173400000000 ] - [ 0.0003525000000000, 0.0000000000000000, -0.0004794600000000 ] - [ 0.0027497600000000, 0.0000000000000000, 0.0006784500000000 ] - [ 0.0003334200000000, 0.0000000000000000, 0.0005046200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0051801200000000, -0.0051337100000000, -0.0005331700000000 ] - [ -0.0003108900000000, 0.0002717200000000, 0.0000883300000000 ] - [ -0.0029536000000000, -0.0044618300000000, 0.0031027500000000 ] - [ -0.0002892400000000, -0.0000700700000000, 0.0000020800000000 ] - [ 0.0003254300000000, 0.0002296900000000, -0.0001491500000000 ] - [ 0.0006266000000000, -0.0003425600000000, -0.0009307200000000 ] - [ -0.0000037700000000, -0.0005211200000000, 0.0000757400000000 ] - [ 0.0002899100000000, -0.0000935700000000, 0.0000538300000000 ] - [ 0.0006266000000000, 0.0003425600000000, -0.0009307200000000 ] - [ 0.0003254300000000, -0.0002296900000000, -0.0001491500000000 ] - [ 0.0002899100000000, 0.0000935700000000, 0.0000538300000000 ] - [ -0.0000037700000000, 0.0005211200000000, 0.0000757400000000 ] - [ -0.0051801200000000, 0.0051337100000000, -0.0005331700000000 ] - [ -0.0003108900000000, -0.0002717200000000, 0.0000883300000000 ] - [ -0.0029536000000000, 0.0044618300000000, 0.0031027500000000 ] - [ -0.0002892400000000, 0.0000700700000000, 0.0000020800000000 ] - [ 0.0348157600000000, 0.0000000000000000, -0.0058707300000000 ] - [ -0.0000886900000000, 0.0000000000000000, 0.0000820200000000 ] - [ -0.0025076200000000, 0.0000000000000000, 0.0004249500000000 ] - [ -0.0001872900000000, 0.0000000000000000, -0.0000459700000000 ] - [ 0.0003842500000000, -0.0002744100000000, -0.0000568600000000 ] - [ 0.0003842500000000, 0.0002744100000000, -0.0000568600000000 ] - [ 0.0000036800000000, 0.0000711200000000, 0.0000221700000000 ] - [ 0.0000036800000000, -0.0000711200000000, 0.0000221700000000 ] - [ 0.0005939400000000, -0.0000755800000000, -0.0000665200000000 ] - [ 0.0005939400000000, 0.0000755800000000, -0.0000665200000000 ] - [ -0.0008375400000000, 0.0000923400000000, 0.0004614500000000 ] - [ -0.0008375400000000, -0.0000923400000000, 0.0004614500000000 ] - [ 0.0015972100000000, 0.0000000000000000, 0.0005427600000000 ] - [ -0.0000978500000000, 0.0000000000000000, 0.0003440800000000 ] - [ -0.0034677100000000, 0.0000000000000000, -0.0018427500000000 ] - [ -0.0002432500000000, 0.0000000000000000, -0.0004224700000000 ] - [ 0.0003020100000000, -0.0000110300000000, 0.0008305600000000 ] - [ 0.0003020100000000, 0.0000110300000000, 0.0008305600000000 ] - [ -0.0011546700000000, -0.0000472100000000, -0.0005178500000000 ] - [ -0.0011546700000000, 0.0000472100000000, -0.0005178500000000 ] - [ 0.0067254300000000, 0.0000000000000000, -0.0073041100000000 ] - [ 0.0003305800000000, 0.0000000000000000, -0.0005796400000000 ] - [ -0.0104568100000000, 0.0000000000000000, -0.0047765500000000 ] - [ 0.0000925100000000, 0.0000000000000000, 0.0005425400000000 ] - [ -0.0003816400000000, -0.0003233700000000, -0.0011083700000000 ] - [ -0.0003816400000000, 0.0003233700000000, -0.0011083700000000 ] - [ -0.0006606900000000, 0.0005960600000000, 0.0001941600000000 ] - [ -0.0006606900000000, -0.0005960600000000, 0.0001941600000000 ] - [ 0.0019639200000000, 0.0000000000000000, 0.0024724400000000 ] - [ 0.0003540400000000, 0.0000000000000000, 0.0007180300000000 ] - [ -0.0086026100000000, 0.0000000000000000, 0.0005706700000000 ] - [ 0.0002434000000000, 0.0000000000000000, -0.0007536500000000 ] - [ 0.0008045500000000, 0.0014506400000000, 0.0003464100000000 ] - [ -0.0000084400000000, 0.0000638200000000, 0.0005526100000000 ] - [ -0.0002476000000000, -0.0002283400000000, -0.0002666400000000 ] - [ -0.0003975200000000, -0.0000053500000000, -0.0002674200000000 ] - [ 0.0014560200000000, 0.0013565300000000, 0.0020220400000000 ] - [ 0.0001738300000000, 0.0001549000000000, -0.0003802500000000 ] - [ -0.0000872900000000, 0.0000831100000000, 0.0007074400000000 ] - [ 0.0001501400000000, -0.0001575700000000, 0.0003821600000000 ] - [ 0.0014560200000000, -0.0013565300000000, 0.0020220400000000 ] - [ 0.0001738300000000, -0.0001549000000000, -0.0003802500000000 ] - [ -0.0000872900000000, -0.0000831100000000, 0.0007074400000000 ] - [ 0.0001501400000000, 0.0001575700000000, 0.0003821600000000 ] - [ -0.0000084400000000, -0.0000638200000000, 0.0005526100000000 ] - [ 0.0008045500000000, -0.0014506400000000, 0.0003464100000000 ] - [ -0.0003975200000000, 0.0000053500000000, -0.0002674200000000 ] - [ -0.0002476000000000, 0.0002283400000000, -0.0002666400000000 ] - [ -0.0031243300000000, -0.0012931300000000, -0.0000261000000000 ] - [ -0.0001754200000000, -0.0005099500000000, -0.0000247500000000 ] - [ 0.0001605600000000, 0.0005303700000000, -0.0003092700000000 ] - [ 0.0010085300000000, 0.0004542300000000, -0.0003967200000000 ] - [ -0.0013780700000000, -0.0010401200000000, -0.0012159500000000 ] - [ -0.0000071700000000, -0.0005378100000000, -0.0001459400000000 ] - [ 0.0008330500000000, 0.0002800600000000, 0.0003136000000000 ] - [ 0.0000952900000000, 0.0005398700000000, 0.0001998900000000 ] - [ -0.0013780700000000, 0.0010401200000000, -0.0012159500000000 ] - [ -0.0000071700000000, 0.0005378100000000, -0.0001459400000000 ] - [ 0.0008330500000000, -0.0002800600000000, 0.0003136000000000 ] - [ 0.0000952900000000, -0.0005398700000000, 0.0001998900000000 ] - [ -0.0001754200000000, 0.0005099500000000, -0.0000247500000000 ] - [ -0.0031243300000000, 0.0012931300000000, -0.0000261000000000 ] - [ 0.0010085300000000, -0.0004542300000000, -0.0003967200000000 ] - [ 0.0001605600000000, -0.0005303700000000, -0.0003092700000000 ] - [ -0.0008608800000000, 0.0004543700000000, -0.0005083000000000 ] - [ -0.0008608800000000, -0.0004543700000000, -0.0005083000000000 ] - [ 0.0000052800000000, -0.0005949900000000, 0.0005424900000000 ] - [ 0.0000052800000000, 0.0005949900000000, 0.0005424900000000 ] - [ -0.0009019700000000, 0.0000000000000000, -0.0002078200000000 ] - [ 0.0004485200000000, 0.0000000000000000, 0.0005076400000000 ] - [ 0.0040995800000000, 0.0000000000000000, -0.0024593800000000 ] - [ 0.0005367600000000, 0.0000000000000000, -0.0004928300000000 ] - [ -0.0005277200000000, -0.0001903700000000, 0.0007123700000000 ] - [ -0.0005277200000000, 0.0001903700000000, 0.0007123700000000 ] - [ 0.0004556400000000, 0.0002707400000000, -0.0007574100000000 ] - [ 0.0004556400000000, -0.0002707400000000, -0.0007574100000000 ] - [ -0.0015052100000000, 0.0000000000000000, 0.0011606900000000 ] - [ 0.0000967400000000, 0.0000000000000000, -0.0007609900000000 ] - [ 0.0027848800000000, 0.0000000000000000, 0.0050407600000000 ] - [ 0.0001970000000000, 0.0000000000000000, 0.0008269600000000 ] - [ 0.0001943900000000, -0.0000481900000000, -0.0003132200000000 ] - [ 0.0001943900000000, 0.0000481900000000, -0.0003132200000000 ] - [ 0.0008195000000000, 0.0002853700000000, 0.0003843200000000 ] - [ 0.0008195000000000, -0.0002853700000000, 0.0003843200000000 ] - [ -0.0002313300000000, 0.0000000000000000, 0.0061189600000000 ] - [ -0.0004342300000000, 0.0000000000000000, 0.0003440600000000 ] - [ -0.0068883600000000, 0.0000000000000000, 0.0002895500000000 ] - [ -0.0003594400000000, 0.0000000000000000, -0.0003282900000000 ] - [ -0.0006966200000000, 0.0001540400000000, 0.0001495900000000 ] - [ -0.0006966200000000, -0.0001540400000000, 0.0001495900000000 ] - [ 0.0002556400000000, -0.0001781700000000, -0.0000051000000000 ] - [ 0.0002556400000000, 0.0001781700000000, -0.0000051000000000 ] - [ -0.0046654200000000, 0.0000000000000000, 0.0001227300000000 ] - [ 0.0002957000000000, 0.0000000000000000, -0.0001510100000000 ] - [ 0.0086183400000000, 0.0000000000000000, 0.0016216400000000 ] - [ 0.0004640800000000, 0.0000000000000000, 0.0001588700000000 ] - [ -0.0001090600000000, 0.0001780900000000, 0.0004664000000000 ] - [ -0.0001090600000000, -0.0001780900000000, 0.0004664000000000 ] - [ -0.0005729600000000, -0.0005120000000000, -0.0004970700000000 ] - [ -0.0005729600000000, 0.0005120000000000, -0.0004970700000000 ] - [ 0.0000494400000000, 0.0000000000000000, -0.0022356700000000 ] - [ 0.0003309900000000, 0.0000000000000000, -0.0005279500000000 ] - [ -0.0017049700000000, 0.0000000000000000, 0.0001012300000000 ] - [ 0.0003518600000000, 0.0000000000000000, 0.0005020900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0053266200000000, 0.0011736000000000, 0.0005895400000000 ] - [ -0.0006757800000000, 0.0011067700000000, 0.0001368900000000 ] - [ 0.0039932900000000, 0.0005344200000000, -0.0027199700000000 ] - [ -0.0006180500000000, 0.0007753300000000, 0.0001146400000000 ] - [ 0.0002210300000000, 0.0009215900000000, -0.0003114200000000 ] - [ 0.0007716700000000, -0.0004385300000000, 0.0007575500000000 ] - [ 0.0004523900000000, -0.0007110000000000, 0.0000596300000000 ] - [ 0.0002582900000000, 0.0003828000000000, 0.0000061100000000 ] - [ -0.0001563700000000, -0.0007812800000000, -0.0008913600000000 ] - [ 0.0003937800000000, 0.0005866400000000, 0.0001774900000000 ] - [ 0.0003576100000000, 0.0007165500000000, 0.0001266500000000 ] - [ 0.0001634400000000, -0.0003711800000000, 0.0000734700000000 ] - [ -0.0059018600000000, 0.0008520500000000, -0.0004528400000000 ] - [ 0.0000619900000000, 0.0007735700000000, -0.0000039700000000 ] - [ -0.0046372100000000, 0.0008562200000000, 0.0026048300000000 ] - [ 0.0000020100000000, 0.0011088600000000, -0.0002467400000000 ] - [ -0.0001902900000000, -0.0391916700000000, -0.0000284400000000 ] - [ -0.0001434500000000, 0.0012676200000000, 0.0000649300000000 ] - [ -0.0001427900000000, -0.0009091300000000, -0.0000656600000000 ] - [ -0.0001429100000000, 0.0006777000000000, -0.0000653600000000 ] - [ 0.0004192700000000, 0.0003863400000000, -0.0007159400000000 ] - [ -0.0001287200000000, 0.0003879200000000, 0.0005903200000000 ] - [ 0.0000730700000000, 0.0000149300000000, 0.0000449200000000 ] - [ 0.0002142100000000, 0.0000177600000000, 0.0000765700000000 ] - [ 0.0013012400000000, 0.0067065600000000, 0.0044781600000000 ] - [ -0.0009942600000000, 0.0066720600000000, -0.0052244800000000 ] - [ -0.0005706800000000, 0.0002204300000000, 0.0011327700000000 ] - [ 0.0008783900000000, 0.0002249600000000, -0.0003972300000000 ] - [ -0.0001564700000000, -0.0028746100000000, 0.0003644200000000 ] - [ -0.0001557400000000, 0.0012410400000000, 0.0003654300000000 ] - [ -0.0001561800000000, -0.0010533600000000, -0.0003604400000000 ] - [ -0.0001558200000000, 0.0009847600000000, -0.0003660600000000 ] - [ -0.0000794900000000, -0.0000667100000000, 0.0026700100000000 ] - [ -0.0003880900000000, -0.0000646100000000, -0.0014996600000000 ] - [ -0.0006029900000000, 0.0000353400000000, -0.0010649300000000 ] - [ 0.0001318300000000, 0.0000369400000000, -0.0000991100000000 ] - [ 0.0002277800000000, -0.0016106800000000, -0.0005959300000000 ] - [ 0.0002346700000000, 0.0004590100000000, -0.0005804600000000 ] - [ 0.0002420000000000, -0.0002114500000000, 0.0005870200000000 ] - [ 0.0002339800000000, 0.0003854300000000, 0.0005806900000000 ] - [ 0.0006870500000000, -0.0000417700000000, 0.0012484500000000 ] - [ -0.0012963700000000, -0.0000397400000000, -0.0026714000000000 ] - [ -0.0027607800000000, 0.0001540200000000, 0.0005016100000000 ] - [ 0.0021327500000000, 0.0001550400000000, 0.0009296400000000 ] - [ 0.0003148100000000, -0.0004191300000000, 0.0007101100000000 ] - [ 0.0003071500000000, 0.0004224500000000, 0.0007162600000000 ] - [ 0.0003010900000000, 0.0000860600000000, -0.0007124000000000 ] - [ 0.0003076500000000, 0.0003045100000000, -0.0007163700000000 ] - [ -0.0020970300000000, 0.0043713300000000, -0.0025906100000000 ] - [ 0.0000275700000000, 0.0009472300000000, 0.0006173800000000 ] - [ -0.0000152200000000, -0.0000256300000000, -0.0004245500000000 ] - [ -0.0002777600000000, -0.0002270900000000, -0.0004481300000000 ] - [ -0.0009752800000000, -0.0008347900000000, 0.0002001900000000 ] - [ 0.0003281000000000, 0.0004862000000000, -0.0002423400000000 ] - [ 0.0002710000000000, -0.0004393200000000, 0.0002133700000000 ] - [ 0.0000631100000000, 0.0000846500000000, 0.0005144400000000 ] - [ 0.0012936800000000, -0.0011673600000000, -0.0009434700000000 ] - [ -0.0000122100000000, 0.0001669200000000, -0.0005103500000000 ] - [ 0.0000456500000000, -0.0001186500000000, 0.0005378500000000 ] - [ 0.0002524100000000, 0.0004038000000000, 0.0002383200000000 ] - [ -0.0003408700000000, 0.0006307200000000, 0.0001385900000000 ] - [ 0.0017659800000000, 0.0039949500000000, 0.0033227700000000 ] - [ -0.0000364300000000, 0.0000907600000000, -0.0003049100000000 ] - [ -0.0002997000000000, 0.0002941200000000, -0.0003275900000000 ] - [ -0.0001310700000000, 0.0055812500000000, 0.0000869900000000 ] - [ -0.0001563200000000, -0.0036871100000000, 0.0000887500000000 ] - [ 0.0000154900000000, -0.0000193900000000, -0.0004228400000000 ] - [ -0.0000897300000000, 0.0008633000000000, 0.0001059000000000 ] - [ 0.0005925900000000, 0.0012710200000000, -0.0011434300000000 ] - [ -0.0000445700000000, -0.0015069400000000, 0.0000164900000000 ] - [ 0.0000501100000000, 0.0013277300000000, 0.0001396500000000 ] - [ 0.0000394300000000, -0.0001980900000000, 0.0002385000000000 ] - [ -0.0004958700000000, 0.0023746300000000, 0.0007934500000000 ] - [ 0.0001424800000000, -0.0004135000000000, -0.0003624100000000 ] - [ 0.0000484600000000, 0.0002301900000000, 0.0002052900000000 ] - [ 0.0000591000000000, -0.0012913600000000, 0.0001088500000000 ] - [ 0.0000583800000000, -0.0025838800000000, 0.0002575500000000 ] - [ 0.0000505500000000, 0.0059488800000000, 0.0003826000000000 ] - [ -0.0000079900000000, -0.0002230500000000, -0.0004545600000000 ] - [ -0.0001128000000000, -0.0011148700000000, 0.0000749200000000 ] - [ -0.0021908400000000, -0.0012179300000000, -0.0028529000000000 ] - [ 0.0012078600000000, -0.0012116400000000, 0.0018242900000000 ] - [ 0.0006548500000000, -0.0003931300000000, 0.0002109000000000 ] - [ -0.0016250700000000, -0.0003929900000000, 0.0008056900000000 ] - [ 0.0004875100000000, 0.0004810200000000, 0.0005134300000000 ] - [ 0.0004887300000000, -0.0004649500000000, 0.0005093500000000 ] - [ 0.0004926500000000, 0.0002571700000000, -0.0005146500000000 ] - [ 0.0004885700000000, -0.0003792100000000, -0.0005089200000000 ] - [ 0.0003291300000000, -0.0013131700000000, -0.0020943900000000 ] - [ -0.0006020200000000, -0.0013068300000000, 0.0036364600000000 ] - [ -0.0002107000000000, -0.0002251500000000, -0.0006179800000000 ] - [ -0.0000635300000000, -0.0002263800000000, -0.0009354100000000 ] - [ 0.0001382400000000, 0.0005710800000000, -0.0007705100000000 ] - [ 0.0001368300000000, -0.0004828700000000, -0.0007767100000000 ] - [ 0.0001354900000000, 0.0007022700000000, 0.0007698700000000 ] - [ 0.0001374800000000, -0.0005221200000000, 0.0007771300000000 ] - [ 0.0008914600000000, -0.0000035200000000, -0.0010950300000000 ] - [ -0.0000701100000000, -0.0000066100000000, 0.0004058400000000 ] - [ 0.0004739000000000, -0.0001222500000000, 0.0007745100000000 ] - [ 0.0003451000000000, -0.0001244400000000, -0.0000874200000000 ] - [ -0.0004017600000000, 0.0039099700000000, 0.0003496000000000 ] - [ -0.0004088100000000, -0.0009165600000000, 0.0003427900000000 ] - [ -0.0003893600000000, 0.0047556100000000, -0.0003385900000000 ] - [ -0.0004099000000000, -0.0009950700000000, -0.0003429400000000 ] - [ -0.0006224100000000, 0.0000058400000000, -0.0006940400000000 ] - [ -0.0001065900000000, 0.0000040500000000, 0.0009789300000000 ] - [ 0.0006926000000000, 0.0000935800000000, 0.0004349700000000 ] - [ -0.0014144800000000, 0.0000912300000000, -0.0007207300000000 ] - [ 0.0003648400000000, 0.0029793300000000, -0.0001626900000000 ] - [ 0.0003642100000000, -0.0006099200000000, -0.0001443400000000 ] - [ 0.0003632400000000, 0.0000747400000000, 0.0001433200000000 ] - [ 0.0003642800000000, -0.0003436400000000, 0.0001442400000000 ] - [ -0.0012257000000000, 0.0000004900000000, -0.0000881100000000 ] - [ 0.0005382600000000, -0.0000025500000000, 0.0010927700000000 ] - [ 0.0016656300000000, -0.0018577500000000, 0.0009194900000000 ] - [ -0.0023380900000000, -0.0018485700000000, -0.0019200000000000 ] - [ 0.0003378400000000, 0.0011583600000000, -0.0005013100000000 ] - [ 0.0003422400000000, -0.0006996200000000, -0.0005038000000000 ] - [ 0.0003306200000000, 0.0043693700000000, 0.0005088700000000 ] - [ 0.0003418400000000, -0.0008483600000000, 0.0005034400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003965400000000, 0.0006257100000000, -0.0026654000000000 ] - [ -0.0002551600000000, 0.0001422300000000, -0.0000824600000000 ] - [ -0.0033132400000000, -0.0027228100000000, -0.0006869500000000 ] - [ -0.0003652700000000, -0.0000909100000000, -0.0001839700000000 ] - [ 0.0003028900000000, 0.0000921700000000, 0.0000840800000000 ] - [ 0.0009944900000000, 0.0008518000000000, 0.0014055700000000 ] - [ 0.0001920800000000, -0.0001868300000000, 0.0010253400000000 ] - [ 0.0003310700000000, -0.0001481000000000, 0.0002282100000000 ] - [ 0.0009944900000000, -0.0008518000000000, 0.0014055700000000 ] - [ 0.0003028900000000, -0.0000921700000000, 0.0000840800000000 ] - [ 0.0003310700000000, 0.0001481000000000, 0.0002282100000000 ] - [ 0.0001920800000000, 0.0001868300000000, 0.0010253400000000 ] - [ 0.0003965400000000, -0.0006257100000000, -0.0026654000000000 ] - [ -0.0002551600000000, -0.0001422300000000, -0.0000824600000000 ] - [ -0.0033132400000000, 0.0027228100000000, -0.0006869500000000 ] - [ -0.0003652700000000, 0.0000909100000000, -0.0001839700000000 ] - [ 0.0058516300000000, 0.0000000000000000, -0.0248337600000000 ] - [ -0.0001611200000000, 0.0000000000000000, -0.0000092500000000 ] - [ 0.0003444000000000, 0.0000000000000000, -0.0009779100000000 ] - [ -0.0001243100000000, 0.0000000000000000, -0.0001029600000000 ] - [ 0.0001405100000000, -0.0006498500000000, 0.0002853100000000 ] - [ 0.0001405100000000, 0.0006498500000000, 0.0002853100000000 ] - [ 0.0001040700000000, 0.0000169800000000, 0.0003120000000000 ] - [ 0.0001040700000000, -0.0000169800000000, 0.0003120000000000 ] - [ -0.0000390900000000, 0.0007626200000000, -0.0011659500000000 ] - [ -0.0000390900000000, -0.0007626200000000, -0.0011659500000000 ] - [ 0.0002319600000000, 0.0002630300000000, -0.0004842600000000 ] - [ 0.0002319600000000, -0.0002630300000000, -0.0004842600000000 ] - [ 0.0006820900000000, 0.0000000000000000, 0.0072967400000000 ] - [ -0.0001288600000000, 0.0000000000000000, 0.0006099000000000 ] - [ -0.0008485800000000, 0.0000000000000000, 0.0024459000000000 ] - [ -0.0001771400000000, 0.0000000000000000, -0.0002367100000000 ] - [ -0.0003609400000000, 0.0003790300000000, 0.0014455400000000 ] - [ -0.0003609400000000, -0.0003790300000000, 0.0014455400000000 ] - [ -0.0003210500000000, -0.0001877900000000, -0.0009259400000000 ] - [ -0.0003210500000000, 0.0001877900000000, -0.0009259400000000 ] - [ 0.0069900900000000, 0.0000000000000000, 0.0095640700000000 ] - [ 0.0002510100000000, 0.0000000000000000, -0.0004898800000000 ] - [ 0.0016046900000000, 0.0000000000000000, 0.0009241700000000 ] - [ 0.0002278500000000, 0.0000000000000000, 0.0005031800000000 ] - [ -0.0000969600000000, 0.0003900600000000, -0.0002647400000000 ] - [ -0.0000969600000000, -0.0003900600000000, -0.0002647400000000 ] - [ 0.0002747100000000, -0.0002193600000000, 0.0001748600000000 ] - [ 0.0002747100000000, 0.0002193600000000, 0.0001748600000000 ] - [ -0.0050618300000000, 0.0000000000000000, 0.0083055200000000 ] - [ 0.0002586900000000, 0.0000000000000000, 0.0008303200000000 ] - [ -0.0042961100000000, 0.0000000000000000, 0.0011414900000000 ] - [ 0.0003253000000000, 0.0000000000000000, -0.0007535200000000 ] - [ -0.0001166600000000, -0.0018644900000000, -0.0006836200000000 ] - [ -0.0003525900000000, 0.0002962200000000, 0.0000333900000000 ] - [ -0.0000958000000000, -0.0000713300000000, -0.0004483800000000 ] - [ -0.0000656400000000, -0.0003816300000000, -0.0003521300000000 ] - [ -0.0010678800000000, 0.0014484800000000, 0.0023460900000000 ] - [ 0.0001589800000000, 0.0001320100000000, -0.0003845900000000 ] - [ -0.0004077100000000, 0.0004435500000000, 0.0014599400000000 ] - [ 0.0001334000000000, -0.0001617100000000, 0.0004261400000000 ] - [ -0.0010678800000000, -0.0014484800000000, 0.0023460900000000 ] - [ 0.0001589800000000, -0.0001320100000000, -0.0003845900000000 ] - [ -0.0004077100000000, -0.0004435500000000, 0.0014599400000000 ] - [ 0.0001334000000000, 0.0001617100000000, 0.0004261400000000 ] - [ -0.0003525900000000, -0.0002962200000000, 0.0000333900000000 ] - [ -0.0001166600000000, 0.0018644900000000, -0.0006836200000000 ] - [ -0.0000656400000000, 0.0003816300000000, -0.0003521300000000 ] - [ -0.0000958000000000, 0.0000713300000000, -0.0004483800000000 ] - [ 0.0000116500000000, 0.0010881900000000, 0.0036687000000000 ] - [ 0.0001267200000000, -0.0003024800000000, 0.0006135300000000 ] - [ -0.0001092700000000, 0.0004755400000000, 0.0000610700000000 ] - [ -0.0001989300000000, 0.0010369100000000, 0.0004168100000000 ] - [ 0.0004630000000000, -0.0003587600000000, -0.0039943100000000 ] - [ 0.0000350300000000, -0.0004630200000000, -0.0002947900000000 ] - [ 0.0005595100000000, 0.0006979700000000, -0.0014820100000000 ] - [ 0.0000728700000000, 0.0005611700000000, 0.0000583500000000 ] - [ 0.0004630000000000, 0.0003587600000000, -0.0039943100000000 ] - [ 0.0000350300000000, 0.0004630200000000, -0.0002947900000000 ] - [ 0.0005595100000000, -0.0006979700000000, -0.0014820100000000 ] - [ 0.0000728700000000, -0.0005611700000000, 0.0000583500000000 ] - [ 0.0001267200000000, 0.0003024800000000, 0.0006135300000000 ] - [ 0.0000116500000000, -0.0010881900000000, 0.0036687000000000 ] - [ -0.0001989300000000, -0.0010369100000000, 0.0004168100000000 ] - [ -0.0001092700000000, -0.0004755400000000, 0.0000610700000000 ] - [ -0.0004699900000000, -0.0004598600000000, -0.0004509200000000 ] - [ -0.0004699900000000, 0.0004598600000000, -0.0004509200000000 ] - [ -0.0006920200000000, -0.0000280400000000, 0.0011296700000000 ] - [ -0.0006920200000000, 0.0000280400000000, 0.0011296700000000 ] - [ -0.0002006900000000, 0.0000000000000000, -0.0046858500000000 ] - [ 0.0004606000000000, 0.0000000000000000, 0.0003933000000000 ] - [ 0.0021082500000000, 0.0000000000000000, -0.0029029700000000 ] - [ 0.0004994500000000, 0.0000000000000000, -0.0005328100000000 ] - [ -0.0002245600000000, -0.0005935100000000, 0.0007734900000000 ] - [ -0.0002245600000000, 0.0005935100000000, 0.0007734900000000 ] - [ -0.0000610100000000, 0.0001175400000000, -0.0002636100000000 ] - [ -0.0000610100000000, -0.0001175400000000, -0.0002636100000000 ] - [ -0.0005367200000000, 0.0000000000000000, -0.0067390300000000 ] - [ 0.0001494800000000, 0.0000000000000000, -0.0009130600000000 ] - [ -0.0005834000000000, 0.0000000000000000, -0.0003388400000000 ] - [ 0.0001183700000000, 0.0000000000000000, 0.0007629400000000 ] - [ 0.0005227100000000, -0.0000544500000000, -0.0009123900000000 ] - [ 0.0005227100000000, 0.0000544500000000, -0.0009123900000000 ] - [ 0.0006270800000000, 0.0003714700000000, 0.0002899400000000 ] - [ 0.0006270800000000, -0.0003714700000000, 0.0002899400000000 ] - [ -0.0046904600000000, 0.0000000000000000, -0.0006456600000000 ] - [ -0.0004097000000000, 0.0000000000000000, 0.0003420300000000 ] - [ 0.0003353800000000, 0.0000000000000000, 0.0035577800000000 ] - [ -0.0003873500000000, 0.0000000000000000, -0.0002548700000000 ] - [ -0.0003824600000000, -0.0000810100000000, -0.0002195300000000 ] - [ -0.0003824600000000, 0.0000810100000000, -0.0002195300000000 ] - [ -0.0004276900000000, 0.0001068200000000, -0.0000566700000000 ] - [ -0.0004276900000000, -0.0001068200000000, -0.0000566700000000 ] - [ 0.0000747000000000, 0.0000000000000000, 0.0051719300000000 ] - [ 0.0003849900000000, 0.0000000000000000, -0.0001935900000000 ] - [ 0.0021271900000000, 0.0000000000000000, 0.0009345600000000 ] - [ 0.0003627800000000, 0.0000000000000000, 0.0001807700000000 ] - [ -0.0005264000000000, -0.0002176700000000, 0.0003315700000000 ] - [ -0.0005264000000000, 0.0002176700000000, 0.0003315700000000 ] - [ -0.0005384700000000, 0.0006839300000000, 0.0000612200000000 ] - [ -0.0005384700000000, -0.0006839300000000, 0.0000612200000000 ] - [ 0.0035863200000000, 0.0000000000000000, -0.0022712300000000 ] - [ 0.0003819600000000, 0.0000000000000000, -0.0005588600000000 ] - [ -0.0002197200000000, 0.0000000000000000, 0.0026728100000000 ] - [ 0.0003198000000000, 0.0000000000000000, 0.0005469200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0010366900000000, -0.0003123000000000, 0.0027896900000000 ] - [ -0.0003582200000000, 0.0001906800000000, 0.0002172300000000 ] - [ 0.0026955700000000, 0.0023841800000000, 0.0005235900000000 ] - [ -0.0002465200000000, -0.0002415100000000, 0.0000465900000000 ] - [ 0.0003100400000000, 0.0002412600000000, -0.0002189000000000 ] - [ -0.0003908400000000, -0.0005282300000000, -0.0015451200000000 ] - [ 0.0004279700000000, -0.0001428600000000, -0.0008915000000000 ] - [ 0.0002835500000000, -0.0001859900000000, -0.0000943200000000 ] - [ -0.0003908400000000, 0.0005282300000000, -0.0015451200000000 ] - [ 0.0003100400000000, -0.0002412600000000, -0.0002189000000000 ] - [ 0.0002835500000000, 0.0001859900000000, -0.0000943200000000 ] - [ 0.0004279700000000, 0.0001428600000000, -0.0008915000000000 ] - [ -0.0010366900000000, 0.0003123000000000, 0.0027896900000000 ] - [ -0.0003582200000000, -0.0001906800000000, 0.0002172300000000 ] - [ 0.0026955700000000, -0.0023841800000000, 0.0005235900000000 ] - [ -0.0002465200000000, 0.0002415100000000, 0.0000465900000000 ] - [ -0.0063411400000000, 0.0000000000000000, 0.0243888100000000 ] - [ -0.0001260000000000, 0.0000000000000000, 0.0001407900000000 ] - [ -0.0006283500000000, 0.0000000000000000, 0.0008390300000000 ] - [ -0.0001616400000000, 0.0000000000000000, -0.0000292800000000 ] - [ 0.0001480800000000, 0.0006560500000000, -0.0004071400000000 ] - [ 0.0001480800000000, -0.0006560500000000, -0.0004071400000000 ] - [ 0.0001826400000000, -0.0000153100000000, -0.0001895400000000 ] - [ 0.0001826400000000, 0.0000153100000000, -0.0001895400000000 ] - [ 0.0003475700000000, -0.0007780200000000, 0.0004035500000000 ] - [ 0.0003475700000000, 0.0007780200000000, 0.0004035500000000 ] - [ 0.0000816600000000, -0.0002630400000000, 0.0012120900000000 ] - [ 0.0000816600000000, 0.0002630400000000, 0.0012120900000000 ] - [ -0.0009954200000000, 0.0000000000000000, -0.0065880100000000 ] - [ -0.0001823100000000, 0.0000000000000000, 0.0001205100000000 ] - [ 0.0005352300000000, 0.0000000000000000, -0.0031727700000000 ] - [ -0.0001342400000000, 0.0000000000000000, -0.0004941300000000 ] - [ -0.0001090200000000, -0.0003755600000000, -0.0002901100000000 ] - [ -0.0001090200000000, 0.0003755600000000, -0.0002901100000000 ] - [ -0.0001464600000000, 0.0001873400000000, -0.0002318500000000 ] - [ -0.0001464600000000, -0.0001873400000000, -0.0002318500000000 ] - [ -0.0064429800000000, 0.0000000000000000, -0.0106478400000000 ] - [ 0.0002186200000000, 0.0000000000000000, -0.0006748800000000 ] - [ -0.0011193200000000, 0.0000000000000000, 0.0002860800000000 ] - [ 0.0002421600000000, 0.0000000000000000, 0.0006601400000000 ] - [ -0.0005159300000000, -0.0003873500000000, -0.0011759100000000 ] - [ -0.0005159300000000, 0.0003873500000000, -0.0011759100000000 ] - [ -0.0008885700000000, 0.0002177000000000, 0.0012618400000000 ] - [ -0.0008885700000000, -0.0002177000000000, 0.0012618400000000 ] - [ 0.0056757200000000, 0.0000000000000000, -0.0068329800000000 ] - [ 0.0003566000000000, 0.0000000000000000, 0.0005997400000000 ] - [ 0.0049124200000000, 0.0000000000000000, -0.0025696600000000 ] - [ 0.0002894600000000, 0.0000000000000000, -0.0006782300000000 ] - [ -0.0001967600000000, 0.0021700900000000, 0.0014538200000000 ] - [ 0.0000387500000000, 0.0000247900000000, 0.0007211000000000 ] - [ -0.0002194900000000, -0.0002475300000000, -0.0003055100000000 ] - [ -0.0002498700000000, 0.0000613400000000, -0.0004018600000000 ] - [ 0.0014174900000000, -0.0011329600000000, -0.0031035900000000 ] - [ 0.0001573200000000, 0.0001876700000000, -0.0003672900000000 ] - [ 0.0007204900000000, -0.0007600900000000, -0.0007047100000000 ] - [ 0.0001827400000000, -0.0001581300000000, 0.0003247400000000 ] - [ 0.0014174900000000, 0.0011329600000000, -0.0031035900000000 ] - [ 0.0001573200000000, -0.0001876700000000, -0.0003672900000000 ] - [ 0.0007204900000000, 0.0007600900000000, -0.0007047100000000 ] - [ 0.0001827400000000, 0.0001581300000000, 0.0003247400000000 ] - [ 0.0000387500000000, -0.0000247900000000, 0.0007211000000000 ] - [ -0.0001967600000000, -0.0021700900000000, 0.0014538200000000 ] - [ -0.0002498700000000, -0.0000613400000000, -0.0004018600000000 ] - [ -0.0002194900000000, 0.0002475300000000, -0.0003055100000000 ] - [ -0.0001040600000000, -0.0021965800000000, -0.0033140900000000 ] - [ -0.0002248700000000, -0.0008029100000000, -0.0002651200000000 ] - [ 0.0000111000000000, 0.0006192700000000, -0.0004086500000000 ] - [ 0.0001007200000000, 0.0000589900000000, -0.0007622400000000 ] - [ -0.0003836800000000, -0.0007323800000000, 0.0036550300000000 ] - [ 0.0000627200000000, -0.0006323200000000, -0.0000545600000000 ] - [ -0.0004587500000000, 0.0003958200000000, 0.0018242000000000 ] - [ 0.0000247300000000, 0.0005346600000000, 0.0002893000000000 ] - [ -0.0003836800000000, 0.0007323800000000, 0.0036550300000000 ] - [ 0.0000627200000000, 0.0006323200000000, -0.0000545600000000 ] - [ -0.0004587500000000, -0.0003958200000000, 0.0018242000000000 ] - [ 0.0000247300000000, -0.0005346600000000, 0.0002893000000000 ] - [ -0.0002248700000000, 0.0008029100000000, -0.0002651200000000 ] - [ -0.0001040600000000, 0.0021965800000000, -0.0033140900000000 ] - [ 0.0001007200000000, -0.0000589900000000, -0.0007622400000000 ] - [ 0.0000111000000000, -0.0006192700000000, -0.0004086500000000 ] - [ -0.0005027300000000, 0.0004611100000000, -0.0005561100000000 ] - [ -0.0005027300000000, -0.0004611100000000, -0.0005561100000000 ] - [ -0.0002880100000000, 0.0000304400000000, -0.0001141900000000 ] - [ -0.0002880100000000, -0.0000304400000000, -0.0001141900000000 ] - [ 0.0011797500000000, 0.0000000000000000, 0.0057120200000000 ] - [ 0.0005175000000000, 0.0000000000000000, 0.0006243500000000 ] - [ -0.0011220800000000, 0.0000000000000000, 0.0018712900000000 ] - [ 0.0004785000000000, 0.0000000000000000, -0.0004866200000000 ] - [ -0.0000515200000000, 0.0005925300000000, 0.0007923900000000 ] - [ -0.0000515200000000, -0.0005925300000000, 0.0007923900000000 ] - [ -0.0002125700000000, -0.0001166100000000, -0.0012934400000000 ] - [ -0.0002125700000000, 0.0001166100000000, -0.0012934400000000 ] - [ 0.0008032700000000, 0.0000000000000000, 0.0051941200000000 ] - [ 0.0001248500000000, 0.0000000000000000, -0.0006399700000000 ] - [ 0.0008660800000000, 0.0000000000000000, 0.0018710700000000 ] - [ 0.0001558800000000, 0.0000000000000000, 0.0007888200000000 ] - [ 0.0002964200000000, 0.0000505800000000, 0.0002287500000000 ] - [ 0.0002964200000000, -0.0000505800000000, 0.0002287500000000 ] - [ 0.0001883700000000, -0.0003732300000000, 0.0003907200000000 ] - [ 0.0001883700000000, 0.0003732300000000, 0.0003907200000000 ] - [ 0.0038685100000000, 0.0000000000000000, 0.0013917600000000 ] - [ -0.0004083900000000, 0.0000000000000000, 0.0003436000000000 ] - [ -0.0011469200000000, 0.0000000000000000, -0.0042424700000000 ] - [ -0.0004324900000000, 0.0000000000000000, -0.0004318500000000 ] - [ -0.0003473700000000, 0.0000776900000000, 0.0005098100000000 ] - [ -0.0003473700000000, -0.0000776900000000, 0.0005098100000000 ] - [ -0.0003024200000000, -0.0001073000000000, -0.0002329600000000 ] - [ -0.0003024200000000, 0.0001073000000000, -0.0002329600000000 ] - [ 0.0005675000000000, 0.0000000000000000, -0.0048142300000000 ] - [ 0.0003436200000000, 0.0000000000000000, -0.0000927900000000 ] - [ -0.0014169500000000, 0.0000000000000000, -0.0006592500000000 ] - [ 0.0003655700000000, 0.0000000000000000, 0.0001045200000000 ] - [ -0.0001578200000000, 0.0002159500000000, 0.0006781700000000 ] - [ -0.0001578200000000, -0.0002159500000000, 0.0006781700000000 ] - [ -0.0001467300000000, -0.0006842600000000, -0.0010779400000000 ] - [ -0.0001467300000000, 0.0006842600000000, -0.0010779400000000 ] - [ -0.0028799900000000, 0.0000000000000000, 0.0012595400000000 ] - [ 0.0003022500000000, 0.0000000000000000, -0.0004484100000000 ] - [ 0.0010922700000000, 0.0000000000000000, -0.0017832800000000 ] - [ 0.0003644200000000, 0.0000000000000000, 0.0004585600000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0029570300000000, -0.0082299300000000, -0.0057439400000000 ] - [ -0.0003689100000000, 0.0003929300000000, -0.0002153800000000 ] - [ -0.0002196200000000, 0.0000684900000000, -0.0000422300000000 ] - [ 0.0068805000000000, -0.0077549600000000, 0.0006447000000000 ] - [ 0.0006327500000000, -0.0008706700000000, -0.0004678100000000 ] - [ 0.0003183000000000, 0.0002822100000000, -0.0000871400000000 ] - [ 0.0001813400000000, -0.0014972600000000, 0.0017596300000000 ] - [ 0.0003604200000000, -0.0000359500000000, 0.0002311400000000 ] - [ 0.0006327500000000, 0.0008706700000000, -0.0004678100000000 ] - [ 0.0003183000000000, -0.0002822100000000, -0.0000871400000000 ] - [ 0.0001813400000000, 0.0014972600000000, 0.0017596300000000 ] - [ 0.0003604200000000, 0.0000359500000000, 0.0002311400000000 ] - [ -0.0003689100000000, -0.0003929300000000, -0.0002153800000000 ] - [ 0.0029570300000000, 0.0082299300000000, -0.0057439400000000 ] - [ 0.0068805000000000, 0.0077549600000000, 0.0006447000000000 ] - [ -0.0002196200000000, -0.0000684900000000, -0.0000422300000000 ] - [ -0.0005893100000000, 0.0011576100000000, -0.0001343400000000 ] - [ -0.0005893100000000, -0.0011576100000000, -0.0001343400000000 ] - [ 0.0008516500000000, -0.0007299200000000, -0.0001372400000000 ] - [ 0.0008516500000000, 0.0007299200000000, -0.0001372400000000 ] - [ -0.0016161400000000, 0.0000000000000000, 0.0007901800000000 ] - [ 0.0000855200000000, 0.0000000000000000, -0.0000397300000000 ] - [ 0.0034551600000000, 0.0000000000000000, 0.0007592900000000 ] - [ 0.0002313900000000, 0.0000000000000000, 0.0000851200000000 ] - [ -0.3211912500000000, 0.0000000000000000, -0.0323461600000000 ] - [ -0.0002081100000000, 0.0000000000000000, -0.0005503200000000 ] - [ 0.0096901800000000, 0.0000000000000000, -0.0035277000000000 ] - [ 0.0003306300000000, 0.0000000000000000, 0.0001494600000000 ] - [ -0.0015068100000000, 0.0002738900000000, 0.0010813800000000 ] - [ -0.0015068100000000, -0.0002738900000000, 0.0010813800000000 ] - [ 0.0002325500000000, -0.0002137700000000, -0.0001431600000000 ] - [ 0.0002325500000000, 0.0002137700000000, -0.0001431600000000 ] - [ -0.0241669600000000, 0.0000000000000000, -0.0320663900000000 ] - [ -0.0005719900000000, 0.0000000000000000, 0.0005850800000000 ] - [ 0.0029913600000000, 0.0000000000000000, -0.0036452800000000 ] - [ -0.0000955800000000, 0.0000000000000000, -0.0006720500000000 ] - [ -0.0036868800000000, -0.0010943800000000, 0.0008241600000000 ] - [ -0.0036868800000000, 0.0010943800000000, 0.0008241600000000 ] - [ 0.0015333400000000, 0.0000485400000000, 0.0009029700000000 ] - [ 0.0015333400000000, -0.0000485400000000, 0.0009029700000000 ] - [ 0.0110666300000000, 0.0000000000000000, 0.0559478900000000 ] - [ -0.0004562000000000, 0.0000000000000000, -0.0005688800000000 ] - [ 0.0031441200000000, 0.0000000000000000, 0.0040099400000000 ] - [ -0.0002058100000000, 0.0000000000000000, 0.0007001300000000 ] - [ -0.0000743000000000, 0.0012483700000000, 0.0003870400000000 ] - [ -0.0000743000000000, -0.0012483700000000, 0.0003870400000000 ] - [ -0.0000696800000000, -0.0003416200000000, -0.0008400900000000 ] - [ -0.0000696800000000, 0.0003416200000000, -0.0008400900000000 ] - [ 0.0011928600000000, 0.0095709500000000, 0.0106937700000000 ] - [ -0.0001645900000000, 0.0001268000000000, 0.0003635700000000 ] - [ 0.0038217500000000, 0.0016514600000000, -0.0022785400000000 ] - [ -0.0000853300000000, -0.0002094100000000, -0.0003767500000000 ] - [ 0.0000971400000000, 0.0001699600000000, -0.0004047700000000 ] - [ -0.0001487800000000, -0.0000385900000000, -0.0002137500000000 ] - [ 0.0008246500000000, -0.0001627000000000, 0.0001192700000000 ] - [ 0.0004554000000000, -0.0003012600000000, 0.0000639700000000 ] - [ -0.0001487800000000, 0.0000385900000000, -0.0002137500000000 ] - [ 0.0000971400000000, -0.0001699600000000, -0.0004047700000000 ] - [ 0.0004554000000000, 0.0003012600000000, 0.0000639700000000 ] - [ 0.0008246500000000, 0.0001627000000000, 0.0001192700000000 ] - [ 0.0011928600000000, -0.0095709500000000, 0.0106937700000000 ] - [ -0.0001645900000000, -0.0001268000000000, 0.0003635700000000 ] - [ 0.0038217500000000, -0.0016514600000000, -0.0022785400000000 ] - [ -0.0000853300000000, 0.0002094100000000, -0.0003767500000000 ] - [ 0.0494952900000000, -0.0022233500000000, 0.0056744200000000 ] - [ 0.0001245400000000, -0.0004325700000000, 0.0002853800000000 ] - [ -0.0057633500000000, -0.0000172000000000, 0.0019991500000000 ] - [ -0.0002627100000000, 0.0006537900000000, -0.0000959400000000 ] - [ 0.0003112100000000, -0.0005716500000000, -0.0002954100000000 ] - [ 0.0008699300000000, -0.0002666700000000, -0.0007479200000000 ] - [ -0.0011024700000000, 0.0008037200000000, -0.0001040400000000 ] - [ -0.0002448900000000, 0.0005581900000000, 0.0003440000000000 ] - [ 0.0008699300000000, 0.0002666700000000, -0.0007479200000000 ] - [ 0.0003112100000000, 0.0005716500000000, -0.0002954100000000 ] - [ -0.0002448900000000, -0.0005581900000000, 0.0003440000000000 ] - [ -0.0011024700000000, -0.0008037200000000, -0.0001040400000000 ] - [ 0.0494952900000000, 0.0022233500000000, 0.0056744200000000 ] - [ 0.0001245400000000, 0.0004325700000000, 0.0002853800000000 ] - [ -0.0057633500000000, 0.0000172000000000, 0.0019991500000000 ] - [ -0.0002627100000000, -0.0006537900000000, -0.0000959400000000 ] - [ 0.1217578400000000, 0.0000000000000000, 0.0189269300000000 ] - [ -0.0002834500000000, 0.0000000000000000, -0.0004570400000000 ] - [ -0.0074491000000000, 0.0000000000000000, -0.0003443600000000 ] - [ -0.0006348100000000, 0.0000000000000000, 0.0005980500000000 ] - [ 0.0010851500000000, -0.0004518300000000, 0.0006706600000000 ] - [ 0.0010851500000000, 0.0004518300000000, 0.0006706600000000 ] - [ 0.0003608100000000, 0.0001815900000000, -0.0006162700000000 ] - [ 0.0003608100000000, -0.0001815900000000, -0.0006162700000000 ] - [ 0.0813589700000000, 0.0000000000000000, -0.0221884000000000 ] - [ 0.0000047700000000, 0.0000000000000000, 0.0007889300000000 ] - [ -0.0047852600000000, 0.0000000000000000, 0.0025485500000000 ] - [ -0.0002038100000000, 0.0000000000000000, -0.0006804900000000 ] - [ 0.0012514700000000, 0.0004808200000000, -0.0016736300000000 ] - [ 0.0012514700000000, -0.0004808200000000, -0.0016736300000000 ] - [ -0.0003148000000000, -0.0000975200000000, 0.0005076500000000 ] - [ -0.0003148000000000, 0.0000975200000000, 0.0005076500000000 ] - [ -0.0007955100000000, 0.0000000000000000, 0.0135838900000000 ] - [ 0.0005202100000000, 0.0000000000000000, -0.0003823500000000 ] - [ -0.0000577700000000, 0.0000000000000000, -0.0000006600000000 ] - [ 0.0003785800000000, 0.0000000000000000, 0.0003281400000000 ] - [ 0.0011452300000000, 0.0027194600000000, -0.0002822900000000 ] - [ 0.0011452300000000, -0.0027194600000000, -0.0002822900000000 ] - [ -0.0012203700000000, -0.0005248600000000, -0.0008421000000000 ] - [ -0.0012203700000000, 0.0005248600000000, -0.0008421000000000 ] - [ 0.0264063100000000, 0.0000000000000000, -0.0112481700000000 ] - [ -0.0001227800000000, 0.0000000000000000, 0.0000899300000000 ] - [ -0.0045431900000000, 0.0000000000000000, -0.0006916100000000 ] - [ -0.0004803800000000, 0.0000000000000000, -0.0001239200000000 ] - [ 0.0024521900000000, -0.0011812300000000, 0.0000757700000000 ] - [ 0.0024521900000000, 0.0011812300000000, 0.0000757700000000 ] - [ -0.0002212000000000, 0.0003574900000000, 0.0004330900000000 ] - [ -0.0002212000000000, -0.0003574900000000, 0.0004330900000000 ] - [ -0.0158230000000000, 0.0000000000000000, -0.0123197500000000 ] - [ -0.0003542800000000, 0.0000000000000000, 0.0004700700000000 ] - [ -0.0019784700000000, 0.0000000000000000, -0.0016781700000000 ] - [ -0.0003718500000000, 0.0000000000000000, -0.0004713200000000 ] - [ -0.0001494800000000, -0.0008779100000000, -0.0001016300000000 ] - [ -0.0001494800000000, 0.0008779100000000, -0.0001016300000000 ] - [ 0.0012449700000000, -0.0001813200000000, 0.0006032400000000 ] - [ 0.0012449700000000, 0.0001813200000000, 0.0006032400000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0035562500000000, 0.0084689000000000, 0.0058284100000000 ] - [ -0.0002456500000000, -0.0000603500000000, 0.0003485500000000 ] - [ -0.0003912100000000, -0.0004002100000000, -0.0000945100000000 ] - [ -0.0075277000000000, 0.0075327900000000, -0.0007821200000000 ] - [ -0.0000156500000000, 0.0012022400000000, 0.0003441900000000 ] - [ 0.0002944400000000, 0.0000496800000000, -0.0000473100000000 ] - [ 0.0004342900000000, 0.0011533100000000, -0.0016152200000000 ] - [ 0.0002512800000000, -0.0002947100000000, -0.0000941800000000 ] - [ -0.0000156500000000, -0.0012022400000000, 0.0003441900000000 ] - [ 0.0002944400000000, -0.0000496800000000, -0.0000473100000000 ] - [ 0.0004342900000000, -0.0011533100000000, -0.0016152200000000 ] - [ 0.0002512800000000, 0.0002947100000000, -0.0000941800000000 ] - [ -0.0002456500000000, 0.0000603500000000, 0.0003485500000000 ] - [ -0.0035562500000000, -0.0084689000000000, 0.0058284100000000 ] - [ -0.0075277000000000, -0.0075327900000000, -0.0007821200000000 ] - [ -0.0003912100000000, 0.0004002100000000, -0.0000945100000000 ] - [ 0.0002958000000000, -0.0011379500000000, 0.0002528700000000 ] - [ 0.0002958000000000, 0.0011379500000000, 0.0002528700000000 ] - [ -0.0011360900000000, 0.0007193900000000, 0.0000124400000000 ] - [ -0.0011360900000000, -0.0007193900000000, 0.0000124400000000 ] - [ 0.0018913800000000, 0.0000000000000000, -0.0008885000000000 ] - [ 0.0002013000000000, 0.0000000000000000, -0.0000932400000000 ] - [ -0.0031618400000000, 0.0000000000000000, -0.0006215300000000 ] - [ 0.0000553300000000, 0.0000000000000000, 0.0000443800000000 ] - [ 0.3134990600000000, 0.0000000000000000, 0.0229100200000000 ] - [ 0.0005171800000000, 0.0000000000000000, -0.0001868000000000 ] - [ -0.0093800800000000, 0.0000000000000000, 0.0042603700000000 ] - [ -0.0000175100000000, 0.0000000000000000, 0.0005792000000000 ] - [ 0.0011936300000000, -0.0002739800000000, -0.0003416600000000 ] - [ 0.0011936300000000, 0.0002739800000000, -0.0003416600000000 ] - [ -0.0005426400000000, 0.0002076200000000, -0.0005802300000000 ] - [ -0.0005426400000000, -0.0002076200000000, -0.0005802300000000 ] - [ 0.0234087900000000, 0.0000000000000000, 0.0332536800000000 ] - [ 0.0001021200000000, 0.0000000000000000, 0.0005751700000000 ] - [ -0.0034531900000000, 0.0000000000000000, 0.0024323100000000 ] - [ -0.0003734600000000, 0.0000000000000000, -0.0004901900000000 ] - [ 0.0041341200000000, 0.0010978100000000, -0.0019855700000000 ] - [ 0.0041341200000000, -0.0010978100000000, -0.0019855700000000 ] - [ -0.0010512400000000, -0.0000506700000000, 0.0002648700000000 ] - [ -0.0010512400000000, 0.0000506700000000, 0.0002648700000000 ] - [ -0.0111896200000000, 0.0000000000000000, -0.0571776100000000 ] - [ -0.0001599800000000, 0.0000000000000000, -0.0008640700000000 ] - [ -0.0036525900000000, 0.0000000000000000, -0.0026759300000000 ] - [ -0.0004059500000000, 0.0000000000000000, 0.0007322700000000 ] - [ 0.0007038400000000, -0.0012479800000000, 0.0010417000000000 ] - [ 0.0007038400000000, 0.0012479800000000, 0.0010417000000000 ] - [ 0.0006723700000000, 0.0003375400000000, -0.0005905800000000 ] - [ 0.0006723700000000, -0.0003375400000000, -0.0005905800000000 ] - [ -0.0013292400000000, -0.0092148000000000, -0.0100218600000000 ] - [ -0.0001501500000000, 0.0001917600000000, 0.0003897100000000 ] - [ -0.0041338700000000, -0.0019707600000000, 0.0015305300000000 ] - [ -0.0002301300000000, -0.0001103700000000, -0.0003755800000000 ] - [ 0.0002180100000000, 0.0001505600000000, -0.0003457400000000 ] - [ 0.0004594800000000, 0.0003543400000000, -0.0005313600000000 ] - [ -0.0005069900000000, -0.0001589800000000, 0.0006331700000000 ] - [ -0.0001400200000000, -0.0000168300000000, 0.0006894500000000 ] - [ 0.0004594800000000, -0.0003543400000000, -0.0005313600000000 ] - [ 0.0002180100000000, -0.0001505600000000, -0.0003457400000000 ] - [ -0.0001400200000000, 0.0000168300000000, 0.0006894500000000 ] - [ -0.0005069900000000, 0.0001589800000000, 0.0006331700000000 ] - [ -0.0013292400000000, 0.0092148000000000, -0.0100218600000000 ] - [ -0.0001501500000000, -0.0001917600000000, 0.0003897100000000 ] - [ -0.0041338700000000, 0.0019707600000000, 0.0015305300000000 ] - [ -0.0002301300000000, 0.0001103700000000, -0.0003755800000000 ] - [ -0.0495096100000000, 0.0013431300000000, -0.0049076000000000 ] - [ -0.0002214100000000, -0.0006580900000000, 0.0000636400000000 ] - [ 0.0056570700000000, 0.0011015800000000, -0.0023446500000000 ] - [ 0.0001643100000000, 0.0004415200000000, -0.0002495400000000 ] - [ -0.0002127400000000, -0.0005217000000000, -0.0000551800000000 ] - [ -0.0007664700000000, -0.0008266400000000, 0.0003859300000000 ] - [ 0.0011979900000000, 0.0002972100000000, 0.0004462000000000 ] - [ 0.0003425700000000, 0.0005331000000000, 0.0000012000000000 ] - [ -0.0007664700000000, 0.0008266400000000, 0.0003859300000000 ] - [ -0.0002127400000000, 0.0005217000000000, -0.0000551800000000 ] - [ 0.0003425700000000, -0.0005331000000000, 0.0000012000000000 ] - [ 0.0011979900000000, -0.0002972100000000, 0.0004462000000000 ] - [ -0.0495096100000000, -0.0013431300000000, -0.0049076000000000 ] - [ -0.0002214100000000, 0.0006580900000000, 0.0000636400000000 ] - [ 0.0056570700000000, -0.0011015800000000, -0.0023446500000000 ] - [ 0.0001643100000000, -0.0004415200000000, -0.0002495400000000 ] - [ -0.1130973400000000, 0.0000000000000000, -0.0155499900000000 ] - [ -0.0006911900000000, 0.0000000000000000, -0.0005594100000000 ] - [ 0.0064784000000000, 0.0000000000000000, 0.0014318400000000 ] - [ -0.0003434300000000, 0.0000000000000000, 0.0004219800000000 ] - [ -0.0001102700000000, 0.0004525500000000, 0.0003477900000000 ] - [ -0.0001102700000000, -0.0004525500000000, 0.0003477900000000 ] - [ 0.0006196800000000, -0.0001790500000000, -0.0004072200000000 ] - [ 0.0006196800000000, 0.0001790500000000, -0.0004072200000000 ] - [ -0.0839356300000000, 0.0000000000000000, 0.0272824700000000 ] - [ -0.0002792100000000, 0.0000000000000000, 0.0007667500000000 ] - [ 0.0044980400000000, 0.0000000000000000, -0.0040522500000000 ] - [ -0.0000702400000000, 0.0000000000000000, -0.0008721000000000 ] - [ -0.0009718100000000, -0.0004771300000000, 0.0001172600000000 ] - [ -0.0009718100000000, 0.0004771300000000, 0.0001172600000000 ] - [ 0.0005848500000000, 0.0000977200000000, 0.0010404600000000 ] - [ 0.0005848500000000, -0.0000977200000000, 0.0010404600000000 ] - [ 0.0016397700000000, 0.0000000000000000, -0.0141911400000000 ] - [ 0.0002982300000000, 0.0000000000000000, -0.0003028600000000 ] - [ 0.0008809700000000, 0.0000000000000000, 0.0006941400000000 ] - [ 0.0004382900000000, 0.0000000000000000, 0.0003553600000000 ] - [ -0.0019468300000000, -0.0027055000000000, 0.0009658600000000 ] - [ -0.0019468300000000, 0.0027055000000000, 0.0009658600000000 ] - [ 0.0003819300000000, 0.0005220000000000, 0.0001579700000000 ] - [ 0.0003819300000000, -0.0005220000000000, 0.0001579700000000 ] - [ -0.0271347500000000, 0.0000000000000000, 0.0112988400000000 ] - [ -0.0006046400000000, 0.0000000000000000, 0.0001991400000000 ] - [ 0.0037764900000000, 0.0000000000000000, 0.0004257400000000 ] - [ -0.0002490600000000, 0.0000000000000000, -0.0001650200000000 ] - [ -0.0017222800000000, 0.0011720300000000, -0.0003531700000000 ] - [ -0.0017222800000000, -0.0011720300000000, -0.0003531700000000 ] - [ 0.0009463600000000, -0.0003514800000000, -0.0001418700000000 ] - [ 0.0009463600000000, 0.0003514800000000, -0.0001418700000000 ] - [ 0.0151566400000000, 0.0000000000000000, 0.0134184800000000 ] - [ -0.0003274900000000, 0.0000000000000000, 0.0005379800000000 ] - [ 0.0011716300000000, 0.0000000000000000, 0.0006304700000000 ] - [ -0.0003118000000000, 0.0000000000000000, -0.0005374600000000 ] - [ 0.0008242800000000, 0.0008847200000000, -0.0009076800000000 ] - [ 0.0008242800000000, -0.0008847200000000, -0.0009076800000000 ] - [ -0.0005453600000000, 0.0001777700000000, 0.0003994000000000 ] - [ -0.0005453600000000, -0.0001777700000000, 0.0003994000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0091567700000000, 0.0012105600000000, 0.0009031600000000 ] - [ 0.0000099400000000, 0.0017823900000000, 0.0000953000000000 ] - [ 0.0000070700000000, 0.0013904800000000, -0.0001778000000000 ] - [ -0.0089833800000000, 0.0011416500000000, 0.0027915800000000 ] - [ -0.0003160300000000, -0.0010018600000000, -0.0007531500000000 ] - [ 0.0004385700000000, 0.0012524300000000, -0.0000170500000000 ] - [ 0.0000451900000000, -0.0012360000000000, 0.0001550400000000 ] - [ 0.0004641700000000, 0.0009012100000000, 0.0000445800000000 ] - [ 0.0009347100000000, -0.0013403300000000, 0.0006077800000000 ] - [ 0.0001778300000000, 0.0009164300000000, -0.0001149600000000 ] - [ 0.0005687900000000, -0.0009139500000000, -0.0000307400000000 ] - [ 0.0001532900000000, 0.0012370400000000, 0.0000892100000000 ] - [ -0.0006238900000000, 0.0014466600000000, 0.0000348000000000 ] - [ 0.0086051300000000, 0.0008586600000000, -0.0007857600000000 ] - [ 0.0082959400000000, 0.0014891600000000, -0.0029053800000000 ] - [ -0.0006249700000000, 0.0017258000000000, 0.0000443800000000 ] - [ -0.0000800300000000, 0.0066680300000000, 0.0008148900000000 ] - [ -0.0002135100000000, 0.0067122400000000, -0.0007264400000000 ] - [ -0.0002321200000000, 0.0002272700000000, -0.0003233900000000 ] - [ -0.0000538600000000, 0.0002216500000000, 0.0002027700000000 ] - [ 0.0001488500000000, -0.0028743800000000, -0.0000736800000000 ] - [ 0.0001439600000000, 0.0012441900000000, -0.0000642200000000 ] - [ 0.0001437400000000, -0.0010543700000000, 0.0000560200000000 ] - [ 0.0001434600000000, 0.0009857900000000, 0.0000630900000000 ] - [ 0.0013246200000000, -0.3047765200000000, 0.0046869200000000 ] - [ 0.0001553500000000, 0.0029445700000000, -0.0003656200000000 ] - [ 0.0001401100000000, -0.0026495900000000, 0.0003794900000000 ] - [ 0.0001555100000000, 0.0021267700000000, 0.0003647200000000 ] - [ 0.0001183300000000, 0.0009379400000000, -0.0001885000000000 ] - [ -0.0004295900000000, 0.0009292900000000, 0.0009288400000000 ] - [ -0.0003668300000000, 0.0000556200000000, 0.0008782800000000 ] - [ 0.0000544900000000, 0.0000482800000000, -0.0016144900000000 ] - [ -0.0002250600000000, 0.0024107800000000, 0.0005439200000000 ] - [ -0.0002351200000000, 0.0007437700000000, 0.0005825600000000 ] - [ -0.0002502600000000, -0.0009724000000000, -0.0005748900000000 ] - [ -0.0002348000000000, 0.0006021600000000, -0.0005816100000000 ] - [ -0.0012612800000000, 0.0011590100000000, -0.0036138900000000 ] - [ 0.0017476500000000, 0.0011626400000000, 0.0024825800000000 ] - [ 0.0017534100000000, -0.0001348200000000, 0.0029819700000000 ] - [ -0.0012886700000000, -0.0001349100000000, -0.0018244200000000 ] - [ -0.0003351300000000, 0.0016890300000000, -0.0007476100000000 ] - [ -0.0003067800000000, 0.0008003500000000, -0.0007147500000000 ] - [ -0.0003707600000000, -0.0007331300000000, 0.0007498100000000 ] - [ -0.0003079600000000, 0.0007007400000000, 0.0007154900000000 ] - [ 0.0030414200000000, 0.0001331200000000, -0.0018802000000000 ] - [ -0.0024527000000000, 0.0001276200000000, 0.0033367800000000 ] - [ -0.0020423100000000, -0.0000628900000000, 0.0006891900000000 ] - [ 0.0026586300000000, -0.0000632200000000, -0.0021242200000000 ] - [ 0.0094585800000000, -0.0146515800000000, 0.0140028100000000 ] - [ -0.0004488800000000, 0.0008375700000000, -0.0000719300000000 ] - [ -0.0006168700000000, -0.0008203500000000, 0.0002114300000000 ] - [ 0.0000002800000000, 0.0003552500000000, -0.0007054100000000 ] - [ 0.0005248600000000, 0.0008149000000000, 0.0004306800000000 ] - [ 0.0005566200000000, 0.0005528900000000, -0.0016691800000000 ] - [ 0.0004548400000000, -0.0004887900000000, -0.0001035200000000 ] - [ -0.0001857700000000, 0.0002151000000000, 0.0008930100000000 ] - [ -0.0002450500000000, 0.0002363400000000, 0.0009171100000000 ] - [ -0.0002096600000000, 0.0004945200000000, -0.0011828200000000 ] - [ 0.0005005000000000, 0.0005345100000000, -0.0001390200000000 ] - [ -0.0001411200000000, -0.0001753600000000, 0.0008588800000000 ] - [ -0.0099241800000000, -0.0149787100000000, -0.0134648100000000 ] - [ 0.0001324000000000, 0.0005181400000000, 0.0008226100000000 ] - [ 0.0002866600000000, -0.0004875400000000, -0.0009537200000000 ] - [ -0.0003154700000000, 0.0006749800000000, -0.0000464800000000 ] - [ 0.0047065000000000, 0.1013760200000000, 0.0319145000000000 ] - [ -0.0000296000000000, -0.0030030000000000, -0.0001058600000000 ] - [ 0.0001593500000000, 0.0026710500000000, -0.0001433200000000 ] - [ -0.0000197500000000, -0.0010784200000000, -0.0003124600000000 ] - [ -0.0001447900000000, -0.0017458500000000, -0.0004156400000000 ] - [ -0.0000938300000000, -0.0005982100000000, 0.0009956400000000 ] - [ -0.0000409600000000, 0.0012633600000000, 0.0001312300000000 ] - [ 0.0001779500000000, -0.0002502900000000, 0.0002002300000000 ] - [ 0.0001911600000000, 0.0004882500000000, -0.0013433600000000 ] - [ 0.0002426500000000, -0.0006482400000000, 0.0000661900000000 ] - [ -0.0000793200000000, -0.0013475300000000, 0.0001462900000000 ] - [ 0.0001402400000000, 0.0001782000000000, 0.0002212600000000 ] - [ -0.0056933100000000, 0.1081689300000000, -0.0359757700000000 ] - [ -0.0000676500000000, -0.0019073700000000, 0.0004563100000000 ] - [ -0.0002419200000000, 0.0015680300000000, -0.0002227000000000 ] - [ -0.0000784300000000, -0.0021736700000000, -0.0000347200000000 ] - [ -0.0008547900000000, 0.0495327000000000, -0.0007371900000000 ] - [ -0.0004893800000000, -0.0011314700000000, -0.0005089500000000 ] - [ -0.0004718300000000, 0.0036522000000000, 0.0004864100000000 ] - [ -0.0004887700000000, -0.0009787300000000, 0.0005095400000000 ] - [ 0.0000759600000000, -0.0000347100000000, 0.0016533100000000 ] - [ 0.0009027500000000, -0.0000293500000000, -0.0006467300000000 ] - [ 0.0013531200000000, 0.0000325100000000, -0.0017947300000000 ] - [ -0.0003759500000000, 0.0000345800000000, 0.0007791600000000 ] - [ 0.0000271700000000, 0.0491671600000000, 0.0004520200000000 ] - [ -0.0001375100000000, -0.0011634700000000, 0.0007762100000000 ] - [ -0.0001297600000000, 0.0020824100000000, -0.0007869600000000 ] - [ -0.0001372900000000, -0.0009447400000000, -0.0007763300000000 ] - [ 0.0005165500000000, -0.0001249200000000, 0.0008024800000000 ] - [ -0.0002447700000000, -0.0001176300000000, -0.0023724500000000 ] - [ -0.0000978000000000, -0.0000458900000000, -0.0007894600000000 ] - [ 0.0003745000000000, -0.0000457100000000, 0.0023477600000000 ] - [ 0.0003931800000000, -0.0020665700000000, -0.0002820400000000 ] - [ 0.0004100300000000, -0.0011343900000000, -0.0003433900000000 ] - [ 0.0004160100000000, 0.0017930000000000, 0.0003470800000000 ] - [ 0.0004080900000000, -0.0011690100000000, 0.0003422400000000 ] - [ 0.0012459000000000, -0.0020743100000000, 0.0019253500000000 ] - [ -0.0020780700000000, -0.0020852500000000, -0.0012516000000000 ] - [ -0.0031630300000000, -0.0022426300000000, -0.0016607400000000 ] - [ 0.0023489800000000, -0.0022439200000000, 0.0009842000000000 ] - [ -0.0003537300000000, 0.0017954800000000, 0.0001950500000000 ] - [ -0.0003643300000000, -0.0007112800000000, 0.0001435300000000 ] - [ -0.0003326700000000, -0.0004997300000000, -0.0001416200000000 ] - [ -0.0003639000000000, -0.0005421700000000, -0.0001433500000000 ] - [ -0.0003744400000000, -0.0024603100000000, 0.0025715700000000 ] - [ 0.0011094400000000, -0.0024820000000000, -0.0028856800000000 ] - [ 0.0003081600000000, 0.0000354800000000, -0.0001207100000000 ] - [ 0.0004221000000000, 0.0000362200000000, 0.0004096700000000 ] - [ -0.0002959500000000, -0.0020289100000000, 0.0005426600000000 ] - [ -0.0003424500000000, -0.0011908600000000, 0.0005030400000000 ] - [ -0.0002502600000000, 0.0191779200000000, -0.0004242200000000 ] - [ -0.0003406800000000, -0.0013868300000000, -0.0005031500000000 ] - [ -0.0012497400000000, -0.0003835800000000, 0.0003450600000000 ] - [ 0.0019458600000000, -0.0003782500000000, -0.0013568200000000 ] - [ 0.0024666900000000, -0.0021369500000000, -0.0013907500000000 ] - [ -0.0017817500000000, -0.0021341200000000, 0.0024026400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0065843400000000, 0.0009596100000000, -0.0043181500000000 ] - [ -0.0005216600000000, -0.0000868000000000, -0.0003812900000000 ] - [ -0.0002001500000000, -0.0000648300000000, -0.0008069500000000 ] - [ 0.0008037100000000, 0.0034474400000000, -0.0080240300000000 ] - [ 0.0003833600000000, 0.0008651300000000, 0.0038043100000000 ] - [ 0.0002949000000000, 0.0000938000000000, 0.0004641000000000 ] - [ 0.0010924100000000, -0.0018349700000000, 0.0022663900000000 ] - [ 0.0003279400000000, 0.0000303400000000, 0.0003726500000000 ] - [ 0.0003833600000000, -0.0008651300000000, 0.0038043100000000 ] - [ 0.0002949000000000, -0.0000938000000000, 0.0004641000000000 ] - [ 0.0010924100000000, 0.0018349700000000, 0.0022663900000000 ] - [ 0.0003279400000000, -0.0000303400000000, 0.0003726500000000 ] - [ -0.0005216600000000, 0.0000868000000000, -0.0003812900000000 ] - [ -0.0065843400000000, -0.0009596100000000, -0.0043181500000000 ] - [ 0.0008037100000000, -0.0034474400000000, -0.0080240300000000 ] - [ -0.0002001500000000, 0.0000648300000000, -0.0008069500000000 ] - [ -0.0004531100000000, 0.0048451400000000, -0.0007294400000000 ] - [ -0.0004531100000000, -0.0048451400000000, -0.0007294400000000 ] - [ -0.0000476400000000, -0.0007648200000000, -0.0009097400000000 ] - [ -0.0000476400000000, 0.0007648200000000, -0.0009097400000000 ] - [ -0.0000315000000000, 0.0000000000000000, 0.0068764600000000 ] - [ 0.0001658700000000, 0.0000000000000000, 0.0001821100000000 ] - [ -0.0013290600000000, 0.0000000000000000, 0.0028673200000000 ] - [ 0.0000866800000000, 0.0000000000000000, 0.0001902700000000 ] - [ -0.0251158400000000, 0.0000000000000000, -0.3383165600000000 ] - [ -0.0000260800000000, 0.0000000000000000, -0.0015814400000000 ] - [ 0.0040438900000000, 0.0000000000000000, -0.0078987000000000 ] - [ 0.0003707600000000, 0.0000000000000000, -0.0001588500000000 ] - [ 0.0005558100000000, -0.0005616600000000, 0.0028211400000000 ] - [ 0.0005558100000000, 0.0005616600000000, 0.0028211400000000 ] - [ -0.0003736900000000, -0.0012473300000000, 0.0023949000000000 ] - [ -0.0003736900000000, 0.0012473300000000, 0.0023949000000000 ] - [ -0.0066016800000000, 0.0000000000000000, 0.0527185100000000 ] - [ -0.0001879400000000, 0.0000000000000000, 0.0002337100000000 ] - [ 0.0013229900000000, 0.0000000000000000, -0.0001034000000000 ] - [ -0.0001769300000000, 0.0000000000000000, -0.0003558100000000 ] - [ 0.0009472400000000, -0.0016056200000000, -0.0021098200000000 ] - [ 0.0009472400000000, 0.0016056200000000, -0.0021098200000000 ] - [ 0.0017234900000000, 0.0000719300000000, 0.0027931400000000 ] - [ 0.0017234900000000, -0.0000719300000000, 0.0027931400000000 ] - [ 0.0299198400000000, 0.0000000000000000, 0.0198828400000000 ] - [ -0.0003132600000000, 0.0000000000000000, -0.0011078000000000 ] - [ 0.0123407500000000, 0.0000000000000000, -0.0007368700000000 ] - [ -0.0000928900000000, 0.0000000000000000, 0.0008793300000000 ] - [ 0.0009058700000000, -0.0020134000000000, 0.0006015200000000 ] - [ 0.0009058700000000, 0.0020134000000000, 0.0006015200000000 ] - [ -0.0015543100000000, -0.0000393200000000, 0.0008526700000000 ] - [ -0.0015543100000000, 0.0000393200000000, 0.0008526700000000 ] - [ 0.0097647500000000, 0.0160074900000000, 0.0251184200000000 ] - [ -0.0001113500000000, 0.0000025100000000, 0.0004915600000000 ] - [ 0.0016010300000000, 0.0013931000000000, -0.0021456500000000 ] - [ -0.0001292900000000, -0.0001932700000000, -0.0005068800000000 ] - [ 0.0005106400000000, 0.0006076200000000, 0.0004710100000000 ] - [ 0.0001048800000000, -0.0002818900000000, 0.0013060800000000 ] - [ -0.0000595300000000, -0.0009490600000000, 0.0004884300000000 ] - [ -0.0001304300000000, 0.0002397300000000, 0.0007991600000000 ] - [ 0.0001048800000000, 0.0002818900000000, 0.0013060800000000 ] - [ 0.0005106400000000, -0.0006076200000000, 0.0004710100000000 ] - [ -0.0001304300000000, -0.0002397300000000, 0.0007991600000000 ] - [ -0.0000595300000000, 0.0009490600000000, 0.0004884300000000 ] - [ 0.0097647500000000, -0.0160074900000000, 0.0251184200000000 ] - [ -0.0001113500000000, -0.0000025100000000, 0.0004915600000000 ] - [ 0.0016010300000000, -0.0013931000000000, -0.0021456500000000 ] - [ -0.0001292900000000, 0.0001932700000000, -0.0005068800000000 ] - [ 0.0081574700000000, 0.0118029900000000, 0.0668166000000000 ] - [ 0.0000446900000000, -0.0000121300000000, 0.0006928800000000 ] - [ -0.0017821800000000, 0.0001006500000000, 0.0039837100000000 ] - [ -0.0001327400000000, 0.0006734600000000, 0.0002367000000000 ] - [ -0.0003101100000000, -0.0002687700000000, -0.0014958400000000 ] - [ -0.0000749000000000, -0.0004899200000000, -0.0033726600000000 ] - [ 0.0005043400000000, 0.0024876600000000, -0.0016375000000000 ] - [ 0.0002723400000000, 0.0001054300000000, -0.0006671500000000 ] - [ -0.0000749000000000, 0.0004899200000000, -0.0033726600000000 ] - [ -0.0003101100000000, 0.0002687700000000, -0.0014958400000000 ] - [ 0.0002723400000000, -0.0001054300000000, -0.0006671500000000 ] - [ 0.0005043400000000, -0.0024876600000000, -0.0016375000000000 ] - [ 0.0081574700000000, -0.0118029900000000, 0.0668166000000000 ] - [ 0.0000446900000000, 0.0000121300000000, 0.0006928800000000 ] - [ -0.0017821800000000, -0.0001006500000000, 0.0039837100000000 ] - [ -0.0001327400000000, -0.0006734600000000, 0.0002367000000000 ] - [ 0.0153377400000000, 0.0000000000000000, 0.0559262800000000 ] - [ -0.0002628200000000, 0.0000000000000000, -0.0000230300000000 ] - [ -0.0063238600000000, 0.0000000000000000, 0.0064616200000000 ] - [ -0.0006627900000000, 0.0000000000000000, 0.0006364400000000 ] - [ -0.0001013300000000, 0.0010017300000000, -0.0000712800000000 ] - [ -0.0001013300000000, -0.0010017300000000, -0.0000712800000000 ] - [ 0.0013752600000000, 0.0003148900000000, -0.0023429200000000 ] - [ 0.0013752600000000, -0.0003148900000000, -0.0023429200000000 ] - [ -0.0238677800000000, 0.0000000000000000, 0.0749763000000000 ] - [ -0.0002429200000000, 0.0000000000000000, 0.0013686800000000 ] - [ 0.0002408800000000, 0.0000000000000000, 0.0018692200000000 ] - [ -0.0000956100000000, 0.0000000000000000, -0.0007080500000000 ] - [ 0.0002216800000000, 0.0011124100000000, -0.0010091700000000 ] - [ 0.0002216800000000, -0.0011124100000000, -0.0010091700000000 ] - [ -0.0002938100000000, -0.0000015300000000, -0.0012968600000000 ] - [ -0.0002938100000000, 0.0000015300000000, -0.0012968600000000 ] - [ 0.0078135500000000, 0.0000000000000000, -0.0188320400000000 ] - [ 0.0002935900000000, 0.0000000000000000, -0.0003285800000000 ] - [ -0.0000295700000000, 0.0000000000000000, -0.0026367700000000 ] - [ 0.0003981700000000, 0.0000000000000000, 0.0000820500000000 ] - [ 0.0000594000000000, 0.0006767000000000, 0.0024136800000000 ] - [ 0.0000594000000000, -0.0006767000000000, 0.0024136800000000 ] - [ -0.0031364200000000, -0.0018034300000000, -0.0008364000000000 ] - [ -0.0031364200000000, 0.0018034300000000, -0.0008364000000000 ] - [ -0.0103910300000000, 0.0000000000000000, -0.0109644100000000 ] - [ -0.0004191200000000, 0.0000000000000000, 0.0002837600000000 ] - [ -0.0053337100000000, 0.0000000000000000, -0.0018024600000000 ] - [ -0.0004797600000000, 0.0000000000000000, -0.0003231500000000 ] - [ -0.0001711600000000, 0.0008321800000000, 0.0016258000000000 ] - [ -0.0001711600000000, -0.0008321800000000, 0.0016258000000000 ] - [ 0.0000222800000000, 0.0001737300000000, -0.0001172700000000 ] - [ 0.0000222800000000, -0.0001737300000000, -0.0001172700000000 ] - [ -0.0098266300000000, 0.0000000000000000, -0.0016730300000000 ] - [ -0.0003213400000000, 0.0000000000000000, 0.0006878500000000 ] - [ -0.0117091500000000, 0.0000000000000000, -0.0105239600000000 ] - [ -0.0004638400000000, 0.0000000000000000, -0.0007038400000000 ] - [ 0.0003493700000000, 0.0016362500000000, -0.0003409200000000 ] - [ 0.0003493700000000, -0.0016362500000000, -0.0003409200000000 ] - [ 0.0021305000000000, -0.0015521200000000, -0.0013669600000000 ] - [ 0.0021305000000000, 0.0015521200000000, -0.0013669600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0059711500000000, -0.0006302400000000, 0.0044801600000000 ] - [ -0.0000921800000000, 0.0004190100000000, 0.0005162600000000 ] - [ -0.0004132800000000, -0.0002676800000000, 0.0006713800000000 ] - [ -0.0014035800000000, -0.0037931100000000, 0.0078786200000000 ] - [ 0.0002286400000000, -0.0005247300000000, -0.0039385900000000 ] - [ 0.0003180000000000, 0.0002384600000000, -0.0005979800000000 ] - [ -0.0004733000000000, 0.0014997300000000, -0.0021343300000000 ] - [ 0.0002853200000000, -0.0003620600000000, -0.0002374100000000 ] - [ 0.0002286400000000, 0.0005247300000000, -0.0039385900000000 ] - [ 0.0003180000000000, -0.0002384600000000, -0.0005979800000000 ] - [ -0.0004733000000000, -0.0014997300000000, -0.0021343300000000 ] - [ 0.0002853200000000, 0.0003620600000000, -0.0002374100000000 ] - [ -0.0000921800000000, -0.0004190100000000, 0.0005162600000000 ] - [ 0.0059711500000000, 0.0006302400000000, 0.0044801600000000 ] - [ -0.0014035800000000, 0.0037931100000000, 0.0078786200000000 ] - [ -0.0004132800000000, 0.0002676800000000, 0.0006713800000000 ] - [ 0.0001627100000000, -0.0048576500000000, 0.0008422300000000 ] - [ 0.0001627100000000, 0.0048576500000000, 0.0008422300000000 ] - [ -0.0002401400000000, 0.0007657800000000, 0.0007861700000000 ] - [ -0.0002401400000000, -0.0007657800000000, 0.0007861700000000 ] - [ 0.0003201100000000, 0.0000000000000000, -0.0070105100000000 ] - [ 0.0001218700000000, 0.0000000000000000, -0.0003095900000000 ] - [ 0.0016137800000000, 0.0000000000000000, -0.0027498300000000 ] - [ 0.0002004200000000, 0.0000000000000000, -0.0000644900000000 ] - [ 0.0300327700000000, 0.0000000000000000, 0.3361691000000000 ] - [ 0.0003376800000000, 0.0000000000000000, 0.0008477800000000 ] - [ -0.0037433900000000, 0.0000000000000000, 0.0086547500000000 ] - [ -0.0000591300000000, 0.0000000000000000, 0.0008898600000000 ] - [ -0.0008672100000000, 0.0005562700000000, -0.0020895300000000 ] - [ -0.0008672100000000, -0.0005562700000000, -0.0020895300000000 ] - [ 0.0000631900000000, 0.0012459500000000, -0.0031248100000000 ] - [ 0.0000631900000000, -0.0012459500000000, -0.0031248100000000 ] - [ 0.0057008600000000, 0.0000000000000000, -0.0510100000000000 ] - [ -0.0002815200000000, 0.0000000000000000, 0.0009277600000000 ] - [ -0.0017963200000000, 0.0000000000000000, -0.0010562700000000 ] - [ -0.0002924700000000, 0.0000000000000000, -0.0008058600000000 ] - [ -0.0004692000000000, 0.0016071500000000, 0.0009405700000000 ] - [ -0.0004692000000000, -0.0016071500000000, 0.0009405700000000 ] - [ -0.0012509300000000, -0.0000732300000000, -0.0016264700000000 ] - [ -0.0012509300000000, 0.0000732300000000, -0.0016264700000000 ] - [ -0.0301209300000000, 0.0000000000000000, -0.0213051600000000 ] - [ -0.0003007800000000, 0.0000000000000000, -0.0003254300000000 ] - [ -0.0130049500000000, 0.0000000000000000, 0.0021897100000000 ] - [ -0.0005210400000000, 0.0000000000000000, 0.0005533900000000 ] - [ -0.0002957600000000, 0.0020145400000000, 0.0008312100000000 ] - [ -0.0002957600000000, -0.0020145400000000, 0.0008312100000000 ] - [ 0.0021692600000000, 0.0000377100000000, -0.0022823900000000 ] - [ 0.0021692600000000, -0.0000377100000000, -0.0022823900000000 ] - [ -0.0104014500000000, -0.0160313700000000, -0.0247913800000000 ] - [ -0.0002040900000000, 0.0003165100000000, 0.0002611100000000 ] - [ -0.0019262400000000, -0.0017179800000000, 0.0013989900000000 ] - [ -0.0001862200000000, -0.0001260800000000, -0.0002456800000000 ] - [ -0.0001949300000000, -0.0002878500000000, -0.0012217000000000 ] - [ 0.0002101700000000, 0.0006025900000000, -0.0020523900000000 ] - [ 0.0003746500000000, 0.0006304700000000, 0.0002633600000000 ] - [ 0.0004455600000000, -0.0005586800000000, -0.0000463400000000 ] - [ 0.0002101700000000, -0.0006025900000000, -0.0020523900000000 ] - [ -0.0001949300000000, 0.0002878500000000, -0.0012217000000000 ] - [ 0.0004455600000000, 0.0005586800000000, -0.0000463400000000 ] - [ 0.0003746500000000, -0.0006304700000000, 0.0002633600000000 ] - [ -0.0104014500000000, 0.0160313700000000, -0.0247913800000000 ] - [ -0.0002040900000000, -0.0003165100000000, 0.0002611100000000 ] - [ -0.0019262400000000, 0.0017179800000000, 0.0013989900000000 ] - [ -0.0001862200000000, 0.0001260800000000, -0.0002456800000000 ] - [ -0.0086228900000000, -0.0154170100000000, -0.0682229200000000 ] - [ -0.0001418600000000, -0.0010806400000000, -0.0003445900000000 ] - [ 0.0016932000000000, 0.0009923100000000, -0.0043413200000000 ] - [ 0.0000346800000000, 0.0004207100000000, -0.0005835200000000 ] - [ 0.0004076400000000, -0.0008226600000000, 0.0011462300000000 ] - [ 0.0001730300000000, -0.0006111100000000, 0.0030215500000000 ] - [ -0.0004051400000000, -0.0013928800000000, 0.0019860700000000 ] - [ -0.0001743200000000, 0.0009878700000000, 0.0010141100000000 ] - [ 0.0001730300000000, 0.0006111100000000, 0.0030215500000000 ] - [ 0.0004076400000000, 0.0008226600000000, 0.0011462300000000 ] - [ -0.0001743200000000, -0.0009878700000000, 0.0010141100000000 ] - [ -0.0004051400000000, 0.0013928800000000, 0.0019860700000000 ] - [ -0.0086228900000000, 0.0154170100000000, -0.0682229200000000 ] - [ -0.0001418600000000, 0.0010806400000000, -0.0003445900000000 ] - [ 0.0016932000000000, -0.0009923100000000, -0.0043413200000000 ] - [ 0.0000346800000000, -0.0004207100000000, -0.0005835200000000 ] - [ -0.0157859800000000, 0.0000000000000000, -0.0566828300000000 ] - [ -0.0007137800000000, 0.0000000000000000, -0.0009945900000000 ] - [ 0.0053644000000000, 0.0000000000000000, -0.0054601000000000 ] - [ -0.0003144100000000, 0.0000000000000000, 0.0003821200000000 ] - [ 0.0010794200000000, -0.0009999500000000, 0.0010901500000000 ] - [ 0.0010794200000000, 0.0009999500000000, 0.0010901500000000 ] - [ -0.0003977100000000, -0.0003136500000000, 0.0013226100000000 ] - [ -0.0003977100000000, 0.0003136500000000, 0.0013226100000000 ] - [ 0.0197932000000000, 0.0000000000000000, -0.0687410000000000 ] - [ -0.0000317700000000, 0.0000000000000000, 0.0001861400000000 ] - [ -0.0005203500000000, 0.0000000000000000, -0.0034331400000000 ] - [ -0.0001792300000000, 0.0000000000000000, -0.0008455700000000 ] - [ 0.0000511600000000, -0.0011099200000000, -0.0005419300000000 ] - [ 0.0000511600000000, 0.0011099200000000, -0.0005419300000000 ] - [ 0.0005678300000000, 0.0000028600000000, 0.0028478300000000 ] - [ 0.0005678300000000, -0.0000028600000000, 0.0028478300000000 ] - [ -0.0069711600000000, 0.0000000000000000, 0.0182600000000000 ] - [ 0.0005250200000000, 0.0000000000000000, -0.0003565500000000 ] - [ 0.0008427100000000, 0.0000000000000000, 0.0033260900000000 ] - [ 0.0004183700000000, 0.0000000000000000, 0.0006014400000000 ] - [ -0.0008792600000000, -0.0006812100000000, -0.0017254200000000 ] - [ -0.0008792600000000, 0.0006812100000000, -0.0017254200000000 ] - [ 0.0023115600000000, 0.0018009400000000, 0.0001520200000000 ] - [ 0.0023115600000000, -0.0018009400000000, 0.0001520200000000 ] - [ 0.0095986200000000, 0.0000000000000000, 0.0112765000000000 ] - [ -0.0003096800000000, 0.0000000000000000, 0.0000052700000000 ] - [ 0.0046248900000000, 0.0000000000000000, 0.0015162100000000 ] - [ -0.0002489900000000, 0.0000000000000000, 0.0000344200000000 ] - [ 0.0008988200000000, -0.0008269100000000, -0.0019146000000000 ] - [ 0.0008988200000000, 0.0008269100000000, -0.0019146000000000 ] - [ 0.0007042400000000, -0.0001725300000000, 0.0004040700000000 ] - [ 0.0007042400000000, 0.0001725300000000, 0.0004040700000000 ] - [ 0.0091965700000000, 0.0000000000000000, 0.0027773700000000 ] - [ -0.0003620100000000, 0.0000000000000000, 0.0003203200000000 ] - [ 0.0110815900000000, 0.0000000000000000, 0.0095441100000000 ] - [ -0.0002189300000000, 0.0000000000000000, -0.0003044200000000 ] - [ 0.0003358000000000, -0.0016356800000000, -0.0006656000000000 ] - [ 0.0003358000000000, 0.0016356800000000, -0.0006656000000000 ] - [ -0.0014443500000000, 0.0015521900000000, 0.0023707100000000 ] - [ -0.0014443500000000, -0.0015521900000000, 0.0023707100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000849400000000, -0.0011612600000000, -0.0015433100000000 ] - [ -0.0002228200000000, 0.0004162600000000, -0.0001279800000000 ] - [ -0.0004193800000000, 0.0000561500000000, 0.0001088200000000 ] - [ 0.0008395800000000, -0.0024457000000000, 0.0036285700000000 ] - [ 0.0002242000000000, -0.0043884800000000, -0.0043958200000000 ] - [ 0.0001151800000000, 0.0004435400000000, -0.0002285500000000 ] - [ 0.0049288000000000, -0.0046995900000000, 0.0035705700000000 ] - [ 0.0006782500000000, 0.0001016000000000, 0.0002692700000000 ] - [ 0.0002242000000000, 0.0043884800000000, -0.0043958200000000 ] - [ 0.0001151800000000, -0.0004435400000000, -0.0002285500000000 ] - [ 0.0049288000000000, 0.0046995900000000, 0.0035705700000000 ] - [ 0.0006782500000000, -0.0001016000000000, 0.0002692700000000 ] - [ -0.0002228200000000, -0.0004162600000000, -0.0001279800000000 ] - [ -0.0000849400000000, 0.0011612600000000, -0.0015433100000000 ] - [ 0.0008395800000000, 0.0024457000000000, 0.0036285700000000 ] - [ -0.0004193800000000, -0.0000561500000000, 0.0001088200000000 ] - [ -0.0006812800000000, 0.0001566600000000, -0.0000609100000000 ] - [ -0.0006812800000000, -0.0001566600000000, -0.0000609100000000 ] - [ 0.0007775500000000, -0.0003691900000000, 0.0000240400000000 ] - [ 0.0007775500000000, 0.0003691900000000, 0.0000240400000000 ] - [ -0.0063794700000000, 0.0000000000000000, 0.0066690100000000 ] - [ 0.0000466100000000, 0.0000000000000000, -0.0000504000000000 ] - [ 0.0107713500000000, 0.0000000000000000, -0.0012738100000000 ] - [ 0.0002860500000000, 0.0000000000000000, 0.0000723800000000 ] - [ -0.0237500800000000, 0.0000000000000000, -0.0065402200000000 ] - [ -0.0001815300000000, 0.0000000000000000, -0.0003189500000000 ] - [ 0.0033842500000000, 0.0000000000000000, -0.0012009300000000 ] - [ 0.0002949600000000, 0.0000000000000000, 0.0003076900000000 ] - [ -0.0040730700000000, -0.0015050300000000, 0.0010692300000000 ] - [ -0.0040730700000000, 0.0015050300000000, 0.0010692300000000 ] - [ 0.0011369300000000, 0.0015135500000000, -0.0018463800000000 ] - [ 0.0011369300000000, -0.0015135500000000, -0.0018463800000000 ] - [ -0.4670993200000000, 0.0000000000000000, 0.0979794400000000 ] - [ -0.0009164300000000, 0.0000000000000000, 0.0007689800000000 ] - [ 0.0051589200000000, 0.0000000000000000, -0.0000835200000000 ] - [ 0.0000783300000000, 0.0000000000000000, -0.0006561500000000 ] - [ -0.0024203600000000, -0.0022015200000000, -0.0021570500000000 ] - [ -0.0024203600000000, 0.0022015200000000, -0.0021570500000000 ] - [ 0.0012650300000000, 0.0000370700000000, -0.0002670200000000 ] - [ 0.0012650300000000, -0.0000370700000000, -0.0002670200000000 ] - [ 0.0574213000000000, 0.0000000000000000, -0.0381180100000000 ] - [ -0.0002297000000000, 0.0000000000000000, -0.0006031800000000 ] - [ 0.0026994900000000, 0.0000000000000000, -0.0017021700000000 ] - [ -0.0004241600000000, 0.0000000000000000, 0.0006539800000000 ] - [ -0.0029095900000000, 0.0022505800000000, 0.0022834400000000 ] - [ -0.0029095900000000, -0.0022505800000000, 0.0022834400000000 ] - [ 0.0010323700000000, -0.0002220500000000, -0.0009334000000000 ] - [ 0.0010323700000000, 0.0002220500000000, -0.0009334000000000 ] - [ -0.0004758200000000, 0.0007959000000000, -0.0007868700000000 ] - [ -0.0002332600000000, 0.0001688300000000, 0.0003047500000000 ] - [ 0.0036927800000000, 0.0022235200000000, -0.0045706700000000 ] - [ -0.0000210200000000, -0.0001708000000000, -0.0004071700000000 ] - [ 0.0002212900000000, 0.0000088600000000, -0.0003831900000000 ] - [ 0.0006607900000000, 0.0002347600000000, -0.0000577300000000 ] - [ 0.0013241300000000, 0.0013900100000000, 0.0007389100000000 ] - [ 0.0004831100000000, -0.0005377800000000, 0.0000372300000000 ] - [ 0.0006607900000000, -0.0002347600000000, -0.0000577300000000 ] - [ 0.0002212900000000, -0.0000088600000000, -0.0003831900000000 ] - [ 0.0004831100000000, 0.0005377800000000, 0.0000372300000000 ] - [ 0.0013241300000000, -0.0013900100000000, 0.0007389100000000 ] - [ -0.0004758200000000, -0.0007959000000000, -0.0007868700000000 ] - [ -0.0002332600000000, -0.0001688300000000, 0.0003047500000000 ] - [ 0.0036927800000000, -0.0022235200000000, -0.0045706700000000 ] - [ -0.0000210200000000, 0.0001708000000000, -0.0004071700000000 ] - [ 0.0041605400000000, -0.0021400800000000, -0.0016233700000000 ] - [ 0.0001533500000000, -0.0005749100000000, 0.0002380200000000 ] - [ -0.0040188900000000, -0.0004335700000000, 0.0026620100000000 ] - [ -0.0003115600000000, 0.0005671400000000, -0.0001678700000000 ] - [ 0.0005428000000000, -0.0000202600000000, -0.0003039100000000 ] - [ 0.0024612400000000, -0.0018271800000000, -0.0018573700000000 ] - [ -0.0032359000000000, -0.0018630700000000, 0.0008543600000000 ] - [ -0.0003692700000000, 0.0012821600000000, 0.0004716100000000 ] - [ 0.0024612400000000, 0.0018271800000000, -0.0018573700000000 ] - [ 0.0005428000000000, 0.0000202600000000, -0.0003039100000000 ] - [ -0.0003692700000000, -0.0012821600000000, 0.0004716100000000 ] - [ -0.0032359000000000, 0.0018630700000000, 0.0008543600000000 ] - [ 0.0041605400000000, 0.0021400800000000, -0.0016233700000000 ] - [ 0.0001533500000000, 0.0005749100000000, 0.0002380200000000 ] - [ -0.0040188900000000, 0.0004335700000000, 0.0026620100000000 ] - [ -0.0003115600000000, -0.0005671400000000, -0.0001678700000000 ] - [ 0.0058362800000000, 0.0000000000000000, 0.0218162400000000 ] - [ -0.0003756400000000, 0.0000000000000000, -0.0005239800000000 ] - [ -0.0028811700000000, 0.0000000000000000, 0.0026152900000000 ] - [ -0.0005541100000000, 0.0000000000000000, 0.0005595300000000 ] - [ 0.0028755400000000, -0.0017970900000000, 0.0005828600000000 ] - [ 0.0028755400000000, 0.0017970900000000, 0.0005828600000000 ] - [ -0.0007183000000000, 0.0000975400000000, 0.0000205100000000 ] - [ -0.0007183000000000, -0.0000975400000000, 0.0000205100000000 ] - [ 0.0724630900000000, 0.0000000000000000, 0.0413388300000000 ] - [ 0.0001187300000000, 0.0000000000000000, 0.0006471100000000 ] - [ -0.0020926700000000, 0.0000000000000000, -0.0002967100000000 ] - [ -0.0002716700000000, 0.0000000000000000, -0.0007382700000000 ] - [ 0.0015564900000000, 0.0026028600000000, -0.0010547100000000 ] - [ 0.0015564900000000, -0.0026028600000000, -0.0010547100000000 ] - [ -0.0004491200000000, -0.0006498600000000, 0.0015534400000000 ] - [ -0.0004491200000000, 0.0006498600000000, 0.0015534400000000 ] - [ 0.2009831000000000, 0.0000000000000000, -0.1521774800000000 ] - [ 0.0007722000000000, 0.0000000000000000, -0.0004642200000000 ] - [ -0.0034797400000000, 0.0000000000000000, -0.0032505400000000 ] - [ 0.0002056500000000, 0.0000000000000000, 0.0003096400000000 ] - [ 0.0001311800000000, 0.0014805100000000, 0.0007879600000000 ] - [ 0.0001311800000000, -0.0014805100000000, 0.0007879600000000 ] - [ -0.0006576100000000, -0.0002293800000000, -0.0002879400000000 ] - [ -0.0006576100000000, 0.0002293800000000, -0.0002879400000000 ] - [ 0.1567416700000000, 0.0000000000000000, 0.0319450000000000 ] - [ -0.0000443900000000, 0.0000000000000000, 0.0001357800000000 ] - [ -0.0047960800000000, 0.0000000000000000, 0.0011471000000000 ] - [ -0.0004827300000000, 0.0000000000000000, -0.0000348800000000 ] - [ 0.0033080600000000, 0.0000519900000000, -0.0005438800000000 ] - [ 0.0033080600000000, -0.0000519900000000, -0.0005438800000000 ] - [ -0.0005231400000000, 0.0001690300000000, 0.0003850800000000 ] - [ -0.0005231400000000, -0.0001690300000000, 0.0003850800000000 ] - [ -0.0248099100000000, 0.0000000000000000, 0.0048961300000000 ] - [ -0.0005665700000000, 0.0000000000000000, 0.0004768100000000 ] - [ -0.0007747800000000, 0.0000000000000000, 0.0045270200000000 ] - [ -0.0001756600000000, 0.0000000000000000, -0.0004168300000000 ] - [ 0.0008583600000000, -0.0021260700000000, -0.0008149100000000 ] - [ 0.0008583600000000, 0.0021260700000000, -0.0008149100000000 ] - [ -0.0000903200000000, 0.0003499700000000, 0.0006214700000000 ] - [ -0.0000903200000000, -0.0003499700000000, 0.0006214700000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005322400000000, 0.0014847700000000, 0.0016729300000000 ] - [ -0.0003902700000000, -0.0000843100000000, 0.0002638100000000 ] - [ -0.0001923400000000, -0.0003876700000000, -0.0002431500000000 ] - [ -0.0014245200000000, 0.0021243800000000, -0.0037757500000000 ] - [ 0.0003963000000000, 0.0047456800000000, 0.0042824700000000 ] - [ 0.0004981200000000, -0.0001116600000000, 0.0000922300000000 ] - [ -0.0043025500000000, 0.0043563200000000, -0.0034286500000000 ] - [ -0.0000664900000000, -0.0004321700000000, -0.0001340700000000 ] - [ 0.0003963000000000, -0.0047456800000000, 0.0042824700000000 ] - [ 0.0004981200000000, 0.0001116600000000, 0.0000922300000000 ] - [ -0.0043025500000000, -0.0043563200000000, -0.0034286500000000 ] - [ -0.0000664900000000, 0.0004321700000000, -0.0001340700000000 ] - [ -0.0003902700000000, 0.0000843100000000, 0.0002638100000000 ] - [ -0.0005322400000000, -0.0014847700000000, 0.0016729300000000 ] - [ -0.0014245200000000, -0.0021243800000000, -0.0037757500000000 ] - [ -0.0001923400000000, 0.0003876700000000, -0.0002431500000000 ] - [ 0.0003922100000000, -0.0001518100000000, 0.0001897900000000 ] - [ 0.0003922100000000, 0.0001518100000000, 0.0001897900000000 ] - [ -0.0010634200000000, 0.0003659700000000, -0.0001500400000000 ] - [ -0.0010634200000000, -0.0003659700000000, -0.0001500400000000 ] - [ 0.0066578300000000, 0.0000000000000000, -0.0067646700000000 ] - [ 0.0002401600000000, 0.0000000000000000, -0.0000811700000000 ] - [ -0.0105510700000000, 0.0000000000000000, 0.0014489500000000 ] - [ 0.0000003900000000, 0.0000000000000000, 0.0000572800000000 ] - [ 0.0238276800000000, 0.0000000000000000, 0.0057599300000000 ] - [ 0.0004922800000000, 0.0000000000000000, -0.0004124800000000 ] - [ -0.0030608300000000, 0.0000000000000000, 0.0019183400000000 ] - [ 0.0000171700000000, 0.0000000000000000, 0.0004236000000000 ] - [ 0.0037478400000000, 0.0015045800000000, -0.0003472400000000 ] - [ 0.0037478400000000, -0.0015045800000000, -0.0003472400000000 ] - [ -0.0014472200000000, -0.0015278800000000, 0.0011278500000000 ] - [ -0.0014472200000000, 0.0015278800000000, 0.0011278500000000 ] - [ 0.4567389600000000, 0.0000000000000000, -0.1102118500000000 ] - [ 0.0004470700000000, 0.0000000000000000, 0.0003914500000000 ] - [ -0.0056180600000000, 0.0000000000000000, -0.0010745500000000 ] - [ -0.0005469400000000, 0.0000000000000000, -0.0005051900000000 ] - [ 0.0028647100000000, 0.0022079300000000, 0.0009895200000000 ] - [ 0.0028647100000000, -0.0022079300000000, 0.0009895200000000 ] - [ -0.0007918900000000, -0.0000373000000000, 0.0014335400000000 ] - [ -0.0007918900000000, 0.0000373000000000, 0.0014335400000000 ] - [ -0.0572338600000000, 0.0000000000000000, 0.0367342900000000 ] - [ -0.0003871900000000, 0.0000000000000000, -0.0008296000000000 ] - [ -0.0032942200000000, 0.0000000000000000, 0.0031308200000000 ] - [ -0.0001893400000000, 0.0000000000000000, 0.0007788300000000 ] - [ 0.0035520300000000, -0.0022264700000000, -0.0008528900000000 ] - [ 0.0035520300000000, 0.0022264700000000, -0.0008528900000000 ] - [ -0.0004203600000000, 0.0002210700000000, -0.0004944900000000 ] - [ -0.0004203600000000, -0.0002210700000000, -0.0004944900000000 ] - [ 0.0001669200000000, -0.0004770800000000, 0.0015446200000000 ] - [ -0.0000820300000000, 0.0001506000000000, 0.0004478100000000 ] - [ -0.0040105400000000, -0.0025483700000000, 0.0038261800000000 ] - [ -0.0002947900000000, -0.0001488000000000, -0.0003448900000000 ] - [ 0.0000943600000000, 0.0003100000000000, -0.0003687600000000 ] - [ -0.0003427200000000, 0.0000845900000000, -0.0006909500000000 ] - [ -0.0010048100000000, -0.0017198200000000, 0.0000067900000000 ] - [ -0.0001654400000000, 0.0002189200000000, 0.0007128300000000 ] - [ -0.0003427200000000, -0.0000845900000000, -0.0006909500000000 ] - [ 0.0000943600000000, -0.0003100000000000, -0.0003687600000000 ] - [ -0.0001654400000000, -0.0002189200000000, 0.0007128300000000 ] - [ -0.0010048100000000, 0.0017198200000000, 0.0000067900000000 ] - [ 0.0001669200000000, 0.0004770800000000, 0.0015446200000000 ] - [ -0.0000820300000000, -0.0001506000000000, 0.0004478100000000 ] - [ -0.0040105400000000, 0.0025483700000000, 0.0038261800000000 ] - [ -0.0002947900000000, 0.0001488000000000, -0.0003448900000000 ] - [ -0.0042167400000000, 0.0010146400000000, 0.0019195900000000 ] - [ -0.0002505100000000, -0.0005190900000000, 0.0001088700000000 ] - [ 0.0039265500000000, 0.0015307300000000, -0.0030121400000000 ] - [ 0.0002134000000000, 0.0005279300000000, -0.0001800700000000 ] - [ -0.0004433000000000, -0.0010720900000000, -0.0000429400000000 ] - [ -0.0023561700000000, 0.0007226700000000, 0.0015047000000000 ] - [ 0.0033343700000000, 0.0029798800000000, -0.0005164400000000 ] - [ 0.0004650800000000, -0.0001938600000000, -0.0001220300000000 ] - [ -0.0023561700000000, -0.0007226700000000, 0.0015047000000000 ] - [ -0.0004433000000000, 0.0010720900000000, -0.0000429400000000 ] - [ 0.0004650800000000, 0.0001938600000000, -0.0001220300000000 ] - [ 0.0033343700000000, -0.0029798800000000, -0.0005164400000000 ] - [ -0.0042167400000000, -0.0010146400000000, 0.0019195900000000 ] - [ -0.0002505100000000, 0.0005190900000000, 0.0001088700000000 ] - [ 0.0039265500000000, -0.0015307300000000, -0.0030121400000000 ] - [ 0.0002134000000000, -0.0005279300000000, -0.0001800700000000 ] - [ -0.0068240800000000, 0.0000000000000000, -0.0227095100000000 ] - [ -0.0006005900000000, 0.0000000000000000, -0.0004933600000000 ] - [ 0.0018876000000000, 0.0000000000000000, -0.0015908600000000 ] - [ -0.0004240100000000, 0.0000000000000000, 0.0004579300000000 ] - [ -0.0018986200000000, 0.0017854500000000, 0.0004412100000000 ] - [ -0.0018986200000000, -0.0017854500000000, 0.0004412100000000 ] - [ 0.0016987500000000, -0.0000941500000000, -0.0010432600000000 ] - [ 0.0016987500000000, 0.0000941500000000, -0.0010432600000000 ] - [ -0.0719105500000000, 0.0000000000000000, -0.0389892000000000 ] - [ -0.0003923600000000, 0.0000000000000000, 0.0009075700000000 ] - [ 0.0018134000000000, 0.0000000000000000, -0.0012523400000000 ] - [ -0.0000025900000000, 0.0000000000000000, -0.0008164700000000 ] - [ -0.0012748000000000, -0.0025970400000000, -0.0004930400000000 ] - [ -0.0012748000000000, 0.0025970400000000, -0.0004930400000000 ] - [ 0.0007202700000000, 0.0006515900000000, -0.0000045100000000 ] - [ 0.0007202700000000, -0.0006515900000000, -0.0000045100000000 ] - [ -0.2059866200000000, 0.0000000000000000, 0.1608247800000000 ] - [ 0.0000458200000000, 0.0000000000000000, -0.0002202900000000 ] - [ 0.0042931100000000, 0.0000000000000000, 0.0039243700000000 ] - [ 0.0006120500000000, 0.0000000000000000, 0.0003738500000000 ] - [ -0.0009401600000000, -0.0014771400000000, -0.0001045400000000 ] - [ -0.0009401600000000, 0.0014771400000000, -0.0001045400000000 ] - [ -0.0001659300000000, 0.0002292300000000, -0.0003999000000000 ] - [ -0.0001659300000000, -0.0002292300000000, -0.0003999000000000 ] - [ -0.1433971800000000, 0.0000000000000000, -0.0284225800000000 ] - [ -0.0006831600000000, 0.0000000000000000, 0.0001519700000000 ] - [ 0.0040506600000000, 0.0000000000000000, -0.0014374200000000 ] - [ -0.0002466700000000, 0.0000000000000000, -0.0002532400000000 ] - [ -0.0025747500000000, -0.0000710200000000, 0.0002592100000000 ] - [ -0.0025747500000000, 0.0000710200000000, 0.0002592100000000 ] - [ 0.0012500700000000, -0.0001677000000000, -0.0000987700000000 ] - [ 0.0012500700000000, 0.0001677000000000, -0.0000987700000000 ] - [ 0.0242562300000000, 0.0000000000000000, -0.0039639800000000 ] - [ -0.0001159300000000, 0.0000000000000000, 0.0005311200000000 ] - [ 0.0000826000000000, 0.0000000000000000, -0.0055323300000000 ] - [ -0.0005084900000000, 0.0000000000000000, -0.0005911200000000 ] - [ -0.0001909300000000, 0.0021307500000000, -0.0001906900000000 ] - [ -0.0001909300000000, -0.0021307500000000, -0.0001906900000000 ] - [ 0.0007779500000000, -0.0003498000000000, 0.0003838500000000 ] - [ 0.0007779500000000, 0.0003498000000000, 0.0003838500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003193000000000, -0.0001576500000000, 0.0002764400000000 ] - [ -0.0002504100000000, 0.0004923200000000, -0.0000180300000000 ] - [ -0.0001855900000000, 0.0003023700000000, 0.0001755600000000 ] - [ -0.0013681100000000, -0.0000314600000000, -0.0023254600000000 ] - [ -0.0010178800000000, 0.0004784900000000, 0.0019777100000000 ] - [ 0.0004441700000000, 0.0006277700000000, -0.0002869100000000 ] - [ 0.0000110000000000, -0.0007996600000000, 0.0001369200000000 ] - [ 0.0004299900000000, 0.0002362000000000, 0.0001369000000000 ] - [ 0.0016147400000000, 0.0001459600000000, -0.0020713900000000 ] - [ 0.0001651500000000, 0.0002974400000000, 0.0001557000000000 ] - [ 0.0006006900000000, -0.0004919400000000, -0.0000060900000000 ] - [ 0.0001842400000000, 0.0005684000000000, 0.0000009100000000 ] - [ -0.0003603000000000, 0.0001619100000000, 0.0001520800000000 ] - [ -0.0002952900000000, -0.0005047800000000, -0.0001378300000000 ] - [ 0.0007403600000000, 0.0003196000000000, 0.0021686800000000 ] - [ -0.0004298000000000, 0.0006345200000000, -0.0003147600000000 ] - [ -0.0001330100000000, -0.0000609800000000, 0.0004387900000000 ] - [ -0.0001547200000000, -0.0000699100000000, -0.0003161900000000 ] - [ -0.0000963100000000, 0.0000418900000000, 0.0001232500000000 ] - [ -0.0001917300000000, 0.0000336300000000, -0.0002516100000000 ] - [ 0.0001431500000000, -0.0016094100000000, -0.0000798800000000 ] - [ 0.0001440300000000, 0.0004610000000000, -0.0000656600000000 ] - [ 0.0001326600000000, -0.0002115000000000, 0.0000627100000000 ] - [ 0.0001426800000000, 0.0003859200000000, 0.0000654900000000 ] - [ 0.0001218200000000, 0.0024105100000000, -0.0003327100000000 ] - [ 0.0001567500000000, 0.0007438400000000, -0.0003679000000000 ] - [ 0.0001583100000000, -0.0009725400000000, 0.0003672700000000 ] - [ 0.0001554400000000, 0.0006022200000000, 0.0003649500000000 ] - [ -0.0012380400000000, 0.0011599500000000, -0.0012269800000000 ] - [ 0.0009540400000000, 0.0011618700000000, 0.0019859300000000 ] - [ -0.0001070700000000, -0.0001296700000000, -0.0004365900000000 ] - [ -0.0002061100000000, -0.0001397700000000, -0.0002914200000000 ] - [ -0.0007378400000000, -0.1520399100000000, 0.0009430000000000 ] - [ -0.0002338900000000, 0.0004140500000000, 0.0005806600000000 ] - [ -0.0002350400000000, -0.0001177600000000, -0.0005799000000000 ] - [ -0.0002347200000000, 0.0001174100000000, -0.0005805200000000 ] - [ -0.0019487900000000, 0.0008913000000000, 0.0000650300000000 ] - [ 0.0024606400000000, 0.0008943700000000, -0.0012394600000000 ] - [ 0.0002716800000000, 0.0000060600000000, 0.0005458900000000 ] - [ 0.0001972600000000, 0.0000032200000000, 0.0006207900000000 ] - [ -0.0003379000000000, 0.0029693400000000, -0.0006880900000000 ] - [ -0.0003052000000000, 0.0003038200000000, -0.0007169200000000 ] - [ -0.0003077400000000, -0.0000832300000000, 0.0007203200000000 ] - [ -0.0003082700000000, 0.0001205400000000, 0.0007163400000000 ] - [ 0.0021443600000000, 0.0019774000000000, 0.0009314400000000 ] - [ -0.0015658900000000, 0.0019936600000000, 0.0004850900000000 ] - [ 0.0000844700000000, 0.0000064100000000, -0.0007679100000000 ] - [ 0.0005330500000000, 0.0000036900000000, -0.0006620800000000 ] - [ -0.0003816300000000, 0.0003988500000000, 0.0004483600000000 ] - [ -0.0002452500000000, 0.0002845900000000, 0.0002749500000000 ] - [ -0.0001178100000000, -0.0002692200000000, -0.0006207100000000 ] - [ -0.0000975600000000, 0.0000141800000000, -0.0004596800000000 ] - [ 0.0000857800000000, 0.0001469300000000, -0.0005248000000000 ] - [ 0.0004259800000000, 0.0001736100000000, 0.0000760100000000 ] - [ 0.0005584200000000, -0.0004210200000000, -0.0001327300000000 ] - [ -0.0001872500000000, 0.0001010900000000, 0.0008087700000000 ] - [ -0.0001072400000000, -0.0001441400000000, -0.0008224800000000 ] - [ 0.0002322400000000, -0.0001760700000000, -0.0002229900000000 ] - [ 0.0004986900000000, 0.0004192900000000, -0.0000524400000000 ] - [ -0.0002510300000000, -0.0001080900000000, 0.0008906100000000 ] - [ 0.0000627500000000, 0.0000784000000000, 0.0003103900000000 ] - [ -0.0000710300000000, -0.0000345000000000, 0.0004768000000000 ] - [ -0.0002046600000000, 0.0000616200000000, -0.0001188300000000 ] - [ -0.0002176100000000, 0.0003334000000000, -0.0002934200000000 ] - [ -0.0016705700000000, 0.0013212400000000, 0.0033350700000000 ] - [ -0.0000310200000000, -0.0010549500000000, 0.0002251300000000 ] - [ -0.0001060400000000, 0.0010641000000000, 0.0003190100000000 ] - [ -0.0000657500000000, 0.0000587800000000, -0.0002863200000000 ] - [ 0.0003003800000000, -0.0011533300000000, 0.0004189400000000 ] - [ -0.0004625900000000, -0.0003385500000000, -0.0012303300000000 ] - [ 0.0001239500000000, 0.0010888400000000, 0.0004565100000000 ] - [ 0.0002997500000000, 0.0003761800000000, -0.0001724100000000 ] - [ 0.0005494700000000, 0.0007364900000000, 0.0008681900000000 ] - [ -0.0002085900000000, -0.0000593400000000, -0.0007764100000000 ] - [ -0.0001980700000000, -0.0007218300000000, 0.0005142900000000 ] - [ -0.0000197900000000, 0.0000085600000000, -0.0001106400000000 ] - [ 0.0015906400000000, 0.0024610300000000, -0.0030175100000000 ] - [ -0.0000659900000000, 0.0000379400000000, 0.0001252000000000 ] - [ 0.0000126900000000, -0.0000411200000000, -0.0006771600000000 ] - [ -0.0000323700000000, -0.0010343500000000, -0.0000592800000000 ] - [ -0.0004634600000000, 0.0008487900000000, -0.0005402000000000 ] - [ -0.0004891700000000, -0.0003150500000000, -0.0005086700000000 ] - [ -0.0004929100000000, 0.0001975100000000, 0.0005031100000000 ] - [ -0.0004882200000000, -0.0002101000000000, 0.0005092400000000 ] - [ 0.0003906100000000, -0.0010779700000000, 0.0009786700000000 ] - [ 0.0005868700000000, -0.0010948100000000, 0.0000399600000000 ] - [ 0.0005711000000000, 0.0000158400000000, -0.0004344000000000 ] - [ 0.0004063500000000, 0.0000205400000000, -0.0005866600000000 ] - [ -0.0000055100000000, 0.0421999500000000, 0.0013460600000000 ] - [ -0.0001374000000000, -0.0004501500000000, 0.0007780900000000 ] - [ -0.0001375300000000, 0.0002645300000000, -0.0007784100000000 ] - [ -0.0001371600000000, -0.0002132500000000, -0.0007765400000000 ] - [ 0.0007998600000000, -0.0005551200000000, -0.0005238300000000 ] - [ -0.0005387100000000, -0.0005558200000000, -0.0010310300000000 ] - [ 0.0000978300000000, 0.0000470800000000, 0.0008732100000000 ] - [ 0.0001784900000000, 0.0000508900000000, 0.0006763000000000 ] - [ 0.0012015600000000, 0.0551394800000000, -0.0011990200000000 ] - [ 0.0004098200000000, -0.0006083100000000, -0.0003429400000000 ] - [ 0.0004122300000000, 0.0003104700000000, 0.0003468400000000 ] - [ 0.0004079500000000, -0.0003476400000000, 0.0003412700000000 ] - [ 0.0004327900000000, -0.0001362600000000, -0.0003260000000000 ] - [ -0.0012666000000000, -0.0001264300000000, 0.0010231200000000 ] - [ -0.0004521700000000, -0.0000035300000000, -0.0005081700000000 ] - [ -0.0003664500000000, 0.0000028500000000, -0.0001770400000000 ] - [ -0.0007680000000000, 0.0479467600000000, 0.0000755400000000 ] - [ -0.0003654100000000, -0.0003350700000000, 0.0001446800000000 ] - [ -0.0003657300000000, 0.0000362100000000, -0.0001446000000000 ] - [ -0.0003636800000000, -0.0001457800000000, -0.0001441400000000 ] - [ 0.0006831300000000, -0.0014456300000000, -0.0003269200000000 ] - [ 0.0000389600000000, -0.0014636700000000, 0.0000410600000000 ] - [ 0.0004404700000000, -0.0000076900000000, 0.0002002600000000 ] - [ 0.0002868000000000, -0.0000043400000000, 0.0000855900000000 ] - [ -0.0002861200000000, -0.0031074800000000, 0.0004862100000000 ] - [ -0.0003427900000000, -0.0004148000000000, 0.0005042700000000 ] - [ -0.0003409700000000, -0.0000375700000000, -0.0005032000000000 ] - [ -0.0003402700000000, -0.0003645200000000, -0.0005042500000000 ] - [ -0.0008463100000000, -0.0005396500000000, -0.0004831600000000 ] - [ 0.0015493900000000, -0.0005366000000000, -0.0005205700000000 ] - [ 0.0005836500000000, -0.0000725300000000, 0.0007545100000000 ] - [ 0.0000960600000000, -0.0000666300000000, 0.0002481600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020648300000000, 0.0015345800000000, 0.0009601500000000 ] - [ -0.0004215200000000, -0.0000519900000000, 0.0002698300000000 ] - [ -0.0001313800000000, 0.0001797700000000, -0.0002061200000000 ] - [ 0.0054329900000000, -0.0066931300000000, 0.0021829600000000 ] - [ -0.0018884000000000, 0.0055513400000000, 0.0065592600000000 ] - [ 0.0002271600000000, -0.0001969300000000, 0.0001795900000000 ] - [ 0.0008495600000000, -0.0006965500000000, 0.0001269000000000 ] - [ 0.0002815400000000, 0.0000218600000000, -0.0000824500000000 ] - [ -0.0018884000000000, -0.0055513400000000, 0.0065592600000000 ] - [ 0.0002271600000000, 0.0001969300000000, 0.0001795900000000 ] - [ 0.0008495600000000, 0.0006965500000000, 0.0001269000000000 ] - [ 0.0002815400000000, -0.0000218600000000, -0.0000824500000000 ] - [ -0.0004215200000000, 0.0000519900000000, 0.0002698300000000 ] - [ -0.0020648300000000, -0.0015345800000000, 0.0009601500000000 ] - [ 0.0054329900000000, 0.0066931300000000, 0.0021829600000000 ] - [ -0.0001313800000000, -0.0001797700000000, -0.0002061200000000 ] - [ -0.0003955300000000, 0.0020808900000000, 0.0009296700000000 ] - [ -0.0003955300000000, -0.0020808900000000, 0.0009296700000000 ] - [ -0.0000788100000000, 0.0004829200000000, -0.0004061000000000 ] - [ -0.0000788100000000, -0.0004829200000000, -0.0004061000000000 ] - [ 0.0069242400000000, 0.0000000000000000, 0.0100950300000000 ] - [ 0.0001428700000000, 0.0000000000000000, 0.0000287300000000 ] - [ -0.0052468400000000, 0.0000000000000000, 0.0003804500000000 ] - [ 0.0001050000000000, 0.0000000000000000, -0.0000161800000000 ] - [ -0.0325059100000000, 0.0000000000000000, 0.0511389500000000 ] - [ 0.0001607200000000, 0.0000000000000000, -0.0007108200000000 ] - [ 0.0031844400000000, 0.0000000000000000, 0.0008529100000000 ] - [ 0.0002463800000000, 0.0000000000000000, 0.0005918100000000 ] - [ 0.0012469300000000, -0.0030543000000000, -0.0011767000000000 ] - [ 0.0012469300000000, 0.0030543000000000, -0.0011767000000000 ] - [ -0.0004749200000000, -0.0024019800000000, 0.0018380800000000 ] - [ -0.0004749200000000, 0.0024019800000000, 0.0018380800000000 ] - [ 0.1109728200000000, 0.0000000000000000, -0.5329906400000000 ] - [ -0.0000457100000000, 0.0000000000000000, -0.0001872800000000 ] - [ -0.0007372000000000, 0.0000000000000000, 0.0034322500000000 ] - [ -0.0001589700000000, 0.0000000000000000, -0.0001062500000000 ] - [ -0.0013413700000000, 0.0006581600000000, -0.0039366200000000 ] - [ -0.0013413700000000, -0.0006581600000000, -0.0039366200000000 ] - [ 0.0010829300000000, 0.0000365100000000, 0.0034386200000000 ] - [ 0.0010829300000000, -0.0000365100000000, 0.0034386200000000 ] - [ -0.0108663100000000, 0.0000000000000000, -0.0254589400000000 ] - [ -0.0003303900000000, 0.0000000000000000, -0.0012347600000000 ] - [ -0.0002214300000000, 0.0000000000000000, 0.0079885200000000 ] - [ -0.0002106500000000, 0.0000000000000000, 0.0011697300000000 ] - [ 0.0016685000000000, -0.0001150000000000, -0.0055061600000000 ] - [ 0.0016685000000000, 0.0001150000000000, -0.0055061600000000 ] - [ 0.0002653600000000, 0.0000395000000000, 0.0008319300000000 ] - [ 0.0002653600000000, -0.0000395000000000, 0.0008319300000000 ] - [ 0.0028404300000000, -0.0017734900000000, 0.0046490600000000 ] - [ -0.0000775800000000, 0.0000867700000000, 0.0006063300000000 ] - [ 0.0001163000000000, 0.0004607800000000, -0.0025139400000000 ] - [ -0.0001514000000000, -0.0001089900000000, -0.0005153400000000 ] - [ 0.0004045700000000, 0.0001323800000000, 0.0001851700000000 ] - [ 0.0007540500000000, 0.0001646300000000, 0.0015992500000000 ] - [ -0.0000201800000000, -0.0020447300000000, -0.0013502200000000 ] - [ 0.0004295600000000, -0.0001214100000000, -0.0002555800000000 ] - [ 0.0007540500000000, -0.0001646300000000, 0.0015992500000000 ] - [ 0.0004045700000000, -0.0001323800000000, 0.0001851700000000 ] - [ 0.0004295600000000, 0.0001214100000000, -0.0002555800000000 ] - [ -0.0000201800000000, 0.0020447300000000, -0.0013502200000000 ] - [ 0.0028404300000000, 0.0017734900000000, 0.0046490600000000 ] - [ -0.0000775800000000, -0.0000867700000000, 0.0006063300000000 ] - [ 0.0001163000000000, -0.0004607800000000, -0.0025139400000000 ] - [ -0.0001514000000000, 0.0001089900000000, -0.0005153400000000 ] - [ 0.0026629600000000, -0.0066268000000000, -0.0138871900000000 ] - [ -0.0000515300000000, -0.0002944400000000, 0.0000672600000000 ] - [ -0.0013315800000000, 0.0007449600000000, 0.0010799500000000 ] - [ -0.0000409000000000, 0.0004215900000000, -0.0001319300000000 ] - [ -0.0003082200000000, 0.0004964600000000, -0.0005921900000000 ] - [ -0.0018388400000000, -0.0031617200000000, -0.0021853200000000 ] - [ 0.0022348900000000, 0.0043445100000000, -0.0006239600000000 ] - [ -0.0001260600000000, -0.0004146900000000, 0.0005176500000000 ] - [ -0.0018388400000000, 0.0031617200000000, -0.0021853200000000 ] - [ -0.0003082200000000, -0.0004964600000000, -0.0005921900000000 ] - [ -0.0001260600000000, 0.0004146900000000, 0.0005176500000000 ] - [ 0.0022348900000000, -0.0043445100000000, -0.0006239600000000 ] - [ 0.0026629600000000, 0.0066268000000000, -0.0138871900000000 ] - [ -0.0000515300000000, 0.0002944400000000, 0.0000672600000000 ] - [ -0.0013315800000000, -0.0007449600000000, 0.0010799500000000 ] - [ -0.0000409000000000, -0.0004215900000000, -0.0001319300000000 ] - [ 0.0176514200000000, 0.0000000000000000, 0.0089404000000000 ] - [ -0.0003946800000000, 0.0000000000000000, -0.0002050800000000 ] - [ -0.0028378700000000, 0.0000000000000000, -0.0053782500000000 ] - [ -0.0004955900000000, 0.0000000000000000, 0.0002615100000000 ] - [ 0.0002694500000000, 0.0028599800000000, 0.0030012000000000 ] - [ 0.0002694500000000, -0.0028599800000000, 0.0030012000000000 ] - [ 0.0010603000000000, 0.0005333800000000, -0.0018914300000000 ] - [ 0.0010603000000000, -0.0005333800000000, -0.0018914300000000 ] - [ 0.0304463800000000, 0.0000000000000000, 0.2072271500000000 ] - [ -0.0001858400000000, 0.0000000000000000, 0.0012358500000000 ] - [ -0.0001131200000000, 0.0000000000000000, -0.0039072700000000 ] - [ -0.0001535400000000, 0.0000000000000000, -0.0011053600000000 ] - [ -0.0000549300000000, 0.0008034000000000, 0.0017362200000000 ] - [ -0.0000549300000000, -0.0008034000000000, 0.0017362200000000 ] - [ 0.0002074800000000, 0.0007390300000000, -0.0014311000000000 ] - [ 0.0002074800000000, -0.0007390300000000, -0.0014311000000000 ] - [ -0.1602572500000000, 0.0000000000000000, 0.2235197800000000 ] - [ 0.0002335300000000, 0.0000000000000000, 0.0000190200000000 ] - [ -0.0002147700000000, 0.0000000000000000, -0.0018072100000000 ] - [ 0.0002889500000000, 0.0000000000000000, 0.0001054200000000 ] - [ 0.0000189900000000, -0.0010508100000000, 0.0014747800000000 ] - [ 0.0000189900000000, 0.0010508100000000, 0.0014747800000000 ] - [ -0.0017010400000000, -0.0012803100000000, -0.0020786000000000 ] - [ -0.0017010400000000, 0.0012803100000000, -0.0020786000000000 ] - [ 0.0336251200000000, 0.0000000000000000, 0.0718494200000000 ] - [ -0.0004751500000000, 0.0000000000000000, 0.0004608800000000 ] - [ -0.0007005100000000, 0.0000000000000000, -0.0045947600000000 ] - [ -0.0004740700000000, 0.0000000000000000, -0.0004131800000000 ] - [ 0.0001447000000000, -0.0025881700000000, 0.0024849400000000 ] - [ 0.0001447000000000, 0.0025881700000000, 0.0024849400000000 ] - [ -0.0001096900000000, -0.0002032200000000, -0.0008169300000000 ] - [ -0.0001096900000000, 0.0002032200000000, -0.0008169300000000 ] - [ -0.0039530800000000, 0.0000000000000000, 0.0064725100000000 ] - [ -0.0002773300000000, 0.0000000000000000, 0.0007936900000000 ] - [ -0.0019176700000000, 0.0000000000000000, -0.0091901000000000 ] - [ -0.0003961300000000, 0.0000000000000000, -0.0008664900000000 ] - [ -0.0003368300000000, -0.0001534500000000, 0.0019361500000000 ] - [ -0.0003368300000000, 0.0001534500000000, 0.0019361500000000 ] - [ 0.0003409500000000, -0.0001340000000000, -0.0012628200000000 ] - [ 0.0003409500000000, 0.0001340000000000, -0.0012628200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0014570400000000, -0.0012086000000000, -0.0008251600000000 ] - [ -0.0001922100000000, 0.0003865100000000, -0.0001341000000000 ] - [ -0.0004831500000000, -0.0005139000000000, 0.0000757200000000 ] - [ -0.0060780400000000, 0.0063997400000000, -0.0023239700000000 ] - [ 0.0024626500000000, -0.0051552000000000, -0.0066742700000000 ] - [ 0.0003847800000000, 0.0005284300000000, -0.0003175000000000 ] - [ -0.0002398100000000, 0.0003724500000000, -0.0000113000000000 ] - [ 0.0003313800000000, -0.0003546800000000, 0.0002160700000000 ] - [ 0.0024626500000000, 0.0051552000000000, -0.0066742700000000 ] - [ 0.0003847800000000, -0.0005284300000000, -0.0003175000000000 ] - [ -0.0002398100000000, -0.0003724500000000, -0.0000113000000000 ] - [ 0.0003313800000000, 0.0003546800000000, 0.0002160700000000 ] - [ -0.0001922100000000, -0.0003865100000000, -0.0001341000000000 ] - [ 0.0014570400000000, 0.0012086000000000, -0.0008251600000000 ] - [ -0.0060780400000000, -0.0063997400000000, -0.0023239700000000 ] - [ -0.0004831500000000, 0.0005139000000000, 0.0000757200000000 ] - [ 0.0001090000000000, -0.0020890900000000, -0.0008049200000000 ] - [ 0.0001090000000000, 0.0020890900000000, -0.0008049200000000 ] - [ -0.0002086700000000, -0.0004830700000000, 0.0002883800000000 ] - [ -0.0002086700000000, 0.0004830700000000, 0.0002883800000000 ] - [ -0.0065309700000000, 0.0000000000000000, -0.0101164700000000 ] - [ 0.0001449800000000, 0.0000000000000000, -0.0001596900000000 ] - [ 0.0054888700000000, 0.0000000000000000, -0.0002574000000000 ] - [ 0.0001822000000000, 0.0000000000000000, 0.0001443500000000 ] - [ 0.0328167800000000, 0.0000000000000000, -0.0525913200000000 ] - [ 0.0001512100000000, 0.0000000000000000, -0.0000169700000000 ] - [ -0.0028925300000000, 0.0000000000000000, -0.0000996400000000 ] - [ 0.0000646800000000, 0.0000000000000000, 0.0001417600000000 ] - [ -0.0015630100000000, 0.0030419100000000, 0.0018736400000000 ] - [ -0.0015630100000000, -0.0030419100000000, 0.0018736400000000 ] - [ 0.0001628300000000, 0.0024042800000000, -0.0025817600000000 ] - [ 0.0001628300000000, -0.0024042800000000, -0.0025817600000000 ] - [ -0.0972315100000000, 0.0000000000000000, 0.5446897500000000 ] - [ -0.0004234700000000, 0.0000000000000000, 0.0013494000000000 ] - [ 0.0002543600000000, 0.0000000000000000, -0.0045974300000000 ] - [ -0.0003103200000000, 0.0000000000000000, -0.0010564300000000 ] - [ 0.0018050800000000, -0.0006461900000000, 0.0027870400000000 ] - [ 0.0018050800000000, 0.0006461900000000, 0.0027870400000000 ] - [ -0.0006174300000000, -0.0000383100000000, -0.0022801400000000 ] - [ -0.0006174300000000, 0.0000383100000000, -0.0022801400000000 ] - [ 0.0101844700000000, 0.0000000000000000, 0.0243358900000000 ] - [ -0.0002844500000000, 0.0000000000000000, -0.0001962200000000 ] - [ -0.0004450500000000, 0.0000000000000000, -0.0065545600000000 ] - [ -0.0004044700000000, 0.0000000000000000, 0.0002624600000000 ] - [ -0.0010517400000000, 0.0001474900000000, 0.0069390000000000 ] - [ -0.0010517400000000, -0.0001474900000000, 0.0069390000000000 ] - [ 0.0003543500000000, -0.0000406900000000, -0.0022693800000000 ] - [ 0.0003543500000000, 0.0000406900000000, -0.0022693800000000 ] - [ -0.0031668200000000, 0.0020969900000000, -0.0038968500000000 ] - [ -0.0002377700000000, 0.0002330600000000, 0.0001460400000000 ] - [ -0.0004380100000000, -0.0007897200000000, 0.0017856400000000 ] - [ -0.0001642700000000, -0.0002103700000000, -0.0002361900000000 ] - [ -0.0000886800000000, 0.0001842500000000, -0.0009380500000000 ] - [ -0.0004338000000000, 0.0001560200000000, -0.0023415100000000 ] - [ 0.0003402900000000, 0.0017314600000000, 0.0020990800000000 ] - [ -0.0001124100000000, -0.0001995100000000, 0.0010056300000000 ] - [ -0.0004338000000000, -0.0001560200000000, -0.0023415100000000 ] - [ -0.0000886800000000, -0.0001842500000000, -0.0009380500000000 ] - [ -0.0001124100000000, 0.0001995100000000, 0.0010056300000000 ] - [ 0.0003402900000000, -0.0017314600000000, 0.0020990800000000 ] - [ -0.0031668200000000, -0.0020969900000000, -0.0038968500000000 ] - [ -0.0002377700000000, -0.0002330600000000, 0.0001460400000000 ] - [ -0.0004380100000000, 0.0007897200000000, 0.0017856400000000 ] - [ -0.0001642700000000, 0.0002103700000000, -0.0002361900000000 ] - [ -0.0027242200000000, 0.0055010900000000, 0.0142456300000000 ] - [ -0.0000462000000000, -0.0008010900000000, 0.0002785600000000 ] - [ 0.0012437800000000, 0.0003485000000000, -0.0014533200000000 ] - [ -0.0000565500000000, 0.0006726900000000, -0.0002177000000000 ] - [ 0.0004074400000000, -0.0015845300000000, 0.0002500900000000 ] - [ 0.0019223000000000, 0.0020402100000000, 0.0018413900000000 ] - [ -0.0021405200000000, -0.0032596700000000, 0.0009841300000000 ] - [ 0.0002230100000000, 0.0015100400000000, -0.0001651200000000 ] - [ 0.0019223000000000, -0.0020402100000000, 0.0018413900000000 ] - [ 0.0004074400000000, 0.0015845300000000, 0.0002500900000000 ] - [ 0.0002230100000000, -0.0015100400000000, -0.0001651200000000 ] - [ -0.0021405200000000, 0.0032596700000000, 0.0009841300000000 ] - [ -0.0027242200000000, -0.0055010900000000, 0.0142456300000000 ] - [ -0.0000462000000000, 0.0008010900000000, 0.0002785600000000 ] - [ 0.0012437800000000, -0.0003485000000000, -0.0014533200000000 ] - [ -0.0000565500000000, -0.0006726900000000, -0.0002177000000000 ] - [ -0.0187781200000000, 0.0000000000000000, -0.0100174200000000 ] - [ -0.0005828500000000, 0.0000000000000000, -0.0008139700000000 ] - [ 0.0018860100000000, 0.0000000000000000, 0.0063881300000000 ] - [ -0.0004808800000000, 0.0000000000000000, 0.0007556100000000 ] - [ 0.0007131700000000, -0.0028657900000000, -0.0019682100000000 ] - [ 0.0007131700000000, 0.0028657900000000, -0.0019682100000000 ] - [ -0.0000856200000000, -0.0005337200000000, 0.0008806600000000 ] - [ -0.0000856200000000, 0.0005337200000000, 0.0008806600000000 ] - [ -0.0344145200000000, 0.0000000000000000, -0.2230425500000000 ] - [ -0.0000878700000000, 0.0000000000000000, 0.0003169100000000 ] - [ -0.0001586000000000, 0.0000000000000000, 0.0023511000000000 ] - [ -0.0001207300000000, 0.0000000000000000, -0.0004494300000000 ] - [ 0.0003279700000000, -0.0008129600000000, -0.0032824200000000 ] - [ 0.0003279700000000, 0.0008129600000000, -0.0032824200000000 ] - [ 0.0000705700000000, -0.0007361400000000, 0.0029916700000000 ] - [ 0.0000705700000000, 0.0007361400000000, 0.0029916700000000 ] - [ 0.1509070600000000, 0.0000000000000000, -0.2164614200000000 ] - [ 0.0005860300000000, 0.0000000000000000, -0.0007036100000000 ] - [ 0.0010310600000000, 0.0000000000000000, 0.0025037400000000 ] - [ 0.0005280200000000, 0.0000000000000000, 0.0005793200000000 ] - [ -0.0008353900000000, 0.0010514400000000, -0.0007969300000000 ] - [ -0.0008353900000000, -0.0010514400000000, -0.0007969300000000 ] - [ 0.0008863600000000, 0.0012874300000000, 0.0013944800000000 ] - [ 0.0008863600000000, -0.0012874300000000, 0.0013944800000000 ] - [ -0.0345531100000000, 0.0000000000000000, -0.0720657500000000 ] - [ -0.0002530900000000, 0.0000000000000000, -0.0001729800000000 ] - [ -0.0000063500000000, 0.0000000000000000, 0.0043208300000000 ] - [ -0.0002542000000000, 0.0000000000000000, 0.0001259400000000 ] - [ 0.0005859100000000, 0.0025828300000000, -0.0027819500000000 ] - [ 0.0005859100000000, -0.0025828300000000, -0.0027819500000000 ] - [ 0.0008393100000000, 0.0002040700000000, 0.0011052500000000 ] - [ 0.0008393100000000, -0.0002040700000000, 0.0011052500000000 ] - [ 0.0033764800000000, 0.0000000000000000, -0.0055247100000000 ] - [ -0.0004063800000000, 0.0000000000000000, 0.0002133000000000 ] - [ 0.0012697100000000, 0.0000000000000000, 0.0081425000000000 ] - [ -0.0002868800000000, 0.0000000000000000, -0.0001411500000000 ] - [ 0.0010161700000000, 0.0001426500000000, -0.0029473200000000 ] - [ 0.0010161700000000, -0.0001426500000000, -0.0029473200000000 ] - [ 0.0003381900000000, 0.0001397400000000, 0.0022690400000000 ] - [ 0.0003381900000000, -0.0001397400000000, 0.0022690400000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0043808100000000, 0.0010025700000000, -0.0008293500000000 ] - [ -0.0005624300000000, 0.0002122100000000, 0.0000389200000000 ] - [ 0.0000380500000000, -0.0001724200000000, 0.0000365900000000 ] - [ 0.0037969500000000, -0.0011909900000000, 0.0008120600000000 ] - [ 0.0024788200000000, -0.0013522900000000, -0.0013378400000000 ] - [ 0.0007041600000000, 0.0002537400000000, -0.0001821500000000 ] - [ -0.0064655500000000, -0.0044804900000000, 0.0058072300000000 ] - [ -0.0001254800000000, -0.0000388300000000, 0.0000690400000000 ] - [ 0.0024788200000000, 0.0013522900000000, -0.0013378400000000 ] - [ 0.0007041600000000, -0.0002537400000000, -0.0001821500000000 ] - [ -0.0064655500000000, 0.0044804900000000, 0.0058072300000000 ] - [ -0.0001254800000000, 0.0000388300000000, 0.0000690400000000 ] - [ -0.0005624300000000, -0.0002122100000000, 0.0000389200000000 ] - [ -0.0043808100000000, -0.0010025700000000, -0.0008293500000000 ] - [ 0.0037969500000000, 0.0011909900000000, 0.0008120600000000 ] - [ 0.0000380500000000, 0.0001724200000000, 0.0000365900000000 ] - [ -0.0000699300000000, 0.0009954000000000, 0.0002737200000000 ] - [ -0.0000699300000000, -0.0009954000000000, 0.0002737200000000 ] - [ 0.0002116500000000, -0.0024551900000000, -0.0006436100000000 ] - [ 0.0002116500000000, 0.0024551900000000, -0.0006436100000000 ] - [ -0.0014982800000000, 0.0000000000000000, -0.0054303500000000 ] - [ 0.0000977200000000, 0.0000000000000000, -0.0001138100000000 ] - [ 0.0090916600000000, 0.0000000000000000, 0.0046860200000000 ] - [ 0.0002069400000000, 0.0000000000000000, 0.0000457900000000 ] - [ 0.0113425900000000, 0.0000000000000000, 0.0295049300000000 ] - [ 0.0000086800000000, 0.0000000000000000, -0.0003722100000000 ] - [ 0.0035634500000000, 0.0000000000000000, -0.0123645500000000 ] - [ 0.0002555800000000, 0.0000000000000000, 0.0001516800000000 ] - [ -0.0005407200000000, 0.0027484100000000, 0.0009625500000000 ] - [ -0.0005407200000000, -0.0027484100000000, 0.0009625500000000 ] - [ -0.0005288000000000, -0.0023569000000000, 0.0014998400000000 ] - [ -0.0005288000000000, 0.0023569000000000, 0.0014998400000000 ] - [ 0.0568278700000000, 0.0000000000000000, -0.0097334900000000 ] - [ -0.0001546400000000, 0.0000000000000000, 0.0005575100000000 ] - [ 0.0027729000000000, 0.0000000000000000, -0.0006927800000000 ] - [ -0.0003528800000000, 0.0000000000000000, -0.0006778800000000 ] - [ -0.0029876100000000, 0.0018663900000000, 0.0007772800000000 ] - [ -0.0029876100000000, -0.0018663900000000, 0.0007772800000000 ] - [ 0.0009621500000000, -0.0002254500000000, 0.0006252300000000 ] - [ 0.0009621500000000, 0.0002254500000000, 0.0006252300000000 ] - [ -0.5570405400000000, 0.0000000000000000, -0.0538304900000000 ] - [ -0.0008132700000000, 0.0000000000000000, -0.0006407700000000 ] - [ 0.0051633300000000, 0.0000000000000000, -0.0022456400000000 ] - [ 0.0000862400000000, 0.0000000000000000, 0.0006577300000000 ] - [ 0.0035915500000000, 0.0013347900000000, 0.0013052900000000 ] - [ 0.0035915500000000, -0.0013347900000000, 0.0013052900000000 ] - [ -0.0017951700000000, -0.0002198900000000, -0.0001357100000000 ] - [ -0.0017951700000000, 0.0002198900000000, -0.0001357100000000 ] - [ 0.0010947600000000, -0.0002983300000000, 0.0015150100000000 ] - [ -0.0000675000000000, 0.0001407400000000, 0.0004196500000000 ] - [ 0.0162495900000000, 0.0119012000000000, -0.0206569400000000 ] - [ -0.0002507500000000, -0.0002212700000000, -0.0002916600000000 ] - [ -0.0001069900000000, 0.0002526700000000, -0.0006454700000000 ] - [ -0.0009501300000000, 0.0000319400000000, -0.0012562600000000 ] - [ 0.0020339700000000, -0.0010300700000000, -0.0002151800000000 ] - [ 0.0005540600000000, -0.0000165700000000, 0.0000824800000000 ] - [ -0.0009501300000000, -0.0000319400000000, -0.0012562600000000 ] - [ -0.0001069900000000, -0.0002526700000000, -0.0006454700000000 ] - [ 0.0005540600000000, 0.0000165700000000, 0.0000824800000000 ] - [ 0.0020339700000000, 0.0010300700000000, -0.0002151800000000 ] - [ 0.0010947600000000, 0.0002983300000000, 0.0015150100000000 ] - [ -0.0000675000000000, -0.0001407400000000, 0.0004196500000000 ] - [ 0.0162495900000000, -0.0119012000000000, -0.0206569400000000 ] - [ -0.0002507500000000, 0.0002212700000000, -0.0002916600000000 ] - [ -0.0012754500000000, -0.0026888900000000, -0.0036229300000000 ] - [ -0.0000715200000000, -0.0004665900000000, 0.0001143100000000 ] - [ -0.0085491500000000, -0.0036436000000000, 0.0161207200000000 ] - [ -0.0000277200000000, 0.0007277400000000, -0.0001615500000000 ] - [ 0.0003212000000000, -0.0014911300000000, 0.0001336800000000 ] - [ 0.0012294000000000, 0.0019202600000000, 0.0014856800000000 ] - [ -0.0028402900000000, 0.0034701200000000, -0.0019653300000000 ] - [ -0.0002221100000000, -0.0003907200000000, 0.0003320200000000 ] - [ 0.0012294000000000, -0.0019202600000000, 0.0014856800000000 ] - [ 0.0003212000000000, 0.0014911300000000, 0.0001336800000000 ] - [ -0.0002221100000000, 0.0003907200000000, 0.0003320200000000 ] - [ -0.0028402900000000, -0.0034701200000000, -0.0019653300000000 ] - [ -0.0012754500000000, 0.0026888900000000, -0.0036229300000000 ] - [ -0.0000715200000000, 0.0004665900000000, 0.0001143100000000 ] - [ -0.0085491500000000, 0.0036436000000000, 0.0161207200000000 ] - [ -0.0000277200000000, -0.0007277400000000, -0.0001615500000000 ] - [ 0.0737286300000000, 0.0000000000000000, 0.0396763400000000 ] - [ -0.0003052700000000, 0.0000000000000000, -0.0004954400000000 ] - [ -0.0065377300000000, 0.0000000000000000, 0.0050189100000000 ] - [ -0.0006627800000000, 0.0000000000000000, 0.0005992300000000 ] - [ -0.0003350200000000, -0.0011807900000000, -0.0000117000000000 ] - [ -0.0003350200000000, 0.0011807900000000, -0.0000117000000000 ] - [ 0.0012975000000000, 0.0006437600000000, -0.0013598100000000 ] - [ 0.0012975000000000, -0.0006437600000000, -0.0013598100000000 ] - [ -0.0110987400000000, 0.0000000000000000, -0.0105975300000000 ] - [ -0.0001650600000000, 0.0000000000000000, 0.0007520200000000 ] - [ 0.0018012100000000, 0.0000000000000000, 0.0018847100000000 ] - [ -0.0000793400000000, 0.0000000000000000, -0.0006802600000000 ] - [ 0.0017863900000000, -0.0008781500000000, -0.0014698500000000 ] - [ 0.0017863900000000, 0.0008781500000000, -0.0014698500000000 ] - [ -0.0004605800000000, 0.0003087400000000, 0.0000292400000000 ] - [ -0.0004605800000000, -0.0003087400000000, 0.0000292400000000 ] - [ -0.0152255700000000, 0.0000000000000000, 0.0073006500000000 ] - [ 0.0001913400000000, 0.0000000000000000, -0.0003149300000000 ] - [ 0.0025992300000000, 0.0000000000000000, -0.0034659200000000 ] - [ 0.0006426600000000, 0.0000000000000000, 0.0003971400000000 ] - [ 0.0023909500000000, 0.0005033800000000, 0.0000864200000000 ] - [ 0.0023909500000000, -0.0005033800000000, 0.0000864200000000 ] - [ -0.0015339700000000, 0.0001364200000000, -0.0004301500000000 ] - [ -0.0015339700000000, -0.0001364200000000, -0.0004301500000000 ] - [ 0.1312405000000000, 0.0000000000000000, -0.0691053300000000 ] - [ -0.0002042100000000, 0.0000000000000000, 0.0000211100000000 ] - [ -0.0032362300000000, 0.0000000000000000, -0.0001766400000000 ] - [ -0.0004567500000000, 0.0000000000000000, -0.0002019800000000 ] - [ 0.0004326300000000, -0.0017370800000000, 0.0000382800000000 ] - [ 0.0004326300000000, 0.0017370800000000, 0.0000382800000000 ] - [ 0.0007278400000000, 0.0006432700000000, 0.0006262400000000 ] - [ 0.0007278400000000, -0.0006432700000000, 0.0006262400000000 ] - [ 0.2929673200000000, 0.0000000000000000, 0.0832919300000000 ] - [ 0.0000306300000000, 0.0000000000000000, 0.0004820400000000 ] - [ -0.0050729500000000, 0.0000000000000000, 0.0003991500000000 ] - [ -0.0006600800000000, 0.0000000000000000, -0.0004552600000000 ] - [ -0.0024315700000000, 0.0004525100000000, -0.0006097300000000 ] - [ -0.0024315700000000, -0.0004525100000000, -0.0006097300000000 ] - [ 0.0021505700000000, -0.0005672200000000, 0.0007179300000000 ] - [ 0.0021505700000000, 0.0005672200000000, 0.0007179300000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0037273800000000, -0.0006556400000000, 0.0009887700000000 ] - [ -0.0000510800000000, 0.0001181300000000, 0.0000995800000000 ] - [ -0.0006480300000000, -0.0001601900000000, -0.0001721800000000 ] - [ -0.0043894200000000, 0.0008691600000000, -0.0009518300000000 ] - [ -0.0018597000000000, 0.0016828200000000, 0.0012014500000000 ] - [ -0.0000901300000000, 0.0000775400000000, 0.0000464400000000 ] - [ 0.0070272200000000, 0.0041249100000000, -0.0056741200000000 ] - [ 0.0007354100000000, -0.0002931400000000, 0.0000647700000000 ] - [ -0.0018597000000000, -0.0016828200000000, 0.0012014500000000 ] - [ -0.0000901300000000, -0.0000775400000000, 0.0000464400000000 ] - [ 0.0070272200000000, -0.0041249100000000, -0.0056741200000000 ] - [ 0.0007354100000000, 0.0002931400000000, 0.0000647700000000 ] - [ -0.0000510800000000, -0.0001181300000000, 0.0000995800000000 ] - [ 0.0037273800000000, 0.0006556400000000, 0.0009887700000000 ] - [ -0.0043894200000000, -0.0008691600000000, -0.0009518300000000 ] - [ -0.0006480300000000, 0.0001601900000000, -0.0001721800000000 ] - [ -0.0002140600000000, -0.0009879800000000, -0.0001457800000000 ] - [ -0.0002140600000000, 0.0009879800000000, -0.0001457800000000 ] - [ -0.0005032600000000, 0.0024386700000000, 0.0005190600000000 ] - [ -0.0005032600000000, -0.0024386700000000, 0.0005190600000000 ] - [ 0.0017735800000000, 0.0000000000000000, 0.0053080300000000 ] - [ 0.0001894400000000, 0.0000000000000000, -0.0000176600000000 ] - [ -0.0087350300000000, 0.0000000000000000, -0.0045215600000000 ] - [ 0.0000789300000000, 0.0000000000000000, 0.0000827100000000 ] - [ -0.0109098600000000, 0.0000000000000000, -0.0305355900000000 ] - [ 0.0003048500000000, 0.0000000000000000, -0.0003591300000000 ] - [ -0.0032334700000000, 0.0000000000000000, 0.0129810900000000 ] - [ 0.0000552000000000, 0.0000000000000000, 0.0005797000000000 ] - [ 0.0002375000000000, -0.0027455600000000, -0.0002392800000000 ] - [ 0.0002375000000000, 0.0027455600000000, -0.0002392800000000 ] - [ 0.0002136200000000, 0.0023437800000000, -0.0022237600000000 ] - [ 0.0002136200000000, -0.0023437800000000, -0.0022237600000000 ] - [ -0.0578259600000000, 0.0000000000000000, 0.0113195100000000 ] - [ -0.0003115700000000, 0.0000000000000000, 0.0006033700000000 ] - [ -0.0032202600000000, 0.0000000000000000, -0.0004683100000000 ] - [ -0.0001177300000000, 0.0000000000000000, -0.0004838900000000 ] - [ 0.0034734000000000, -0.0018434500000000, -0.0019425600000000 ] - [ 0.0034734000000000, 0.0018434500000000, -0.0019425600000000 ] - [ -0.0004910900000000, 0.0002231900000000, 0.0005360200000000 ] - [ -0.0004910900000000, -0.0002231900000000, 0.0005360200000000 ] - [ 0.5432025700000001, 0.0000000000000000, 0.0385980400000000 ] - [ 0.0001966600000000, 0.0000000000000000, -0.0007927600000000 ] - [ -0.0057414500000000, 0.0000000000000000, 0.0036465400000000 ] - [ -0.0006990900000000, 0.0000000000000000, 0.0007744400000000 ] - [ -0.0029592300000000, -0.0013329900000000, 0.0001271800000000 ] - [ -0.0029592300000000, 0.0013329900000000, 0.0001271800000000 ] - [ 0.0023967100000000, 0.0002179700000000, -0.0012938600000000 ] - [ 0.0023967100000000, -0.0002179700000000, -0.0012938600000000 ] - [ -0.0014069500000000, 0.0006071900000000, -0.0007512700000000 ] - [ -0.0002475200000000, 0.0001787200000000, 0.0003331700000000 ] - [ -0.0163959400000000, -0.0120433100000000, 0.0197384900000000 ] - [ -0.0000663000000000, -0.0000982300000000, -0.0004596700000000 ] - [ 0.0004219600000000, 0.0000668400000000, -0.0001068200000000 ] - [ 0.0012642000000000, 0.0002876200000000, 0.0005056200000000 ] - [ -0.0017126900000000, 0.0007082600000000, 0.0009640300000000 ] - [ -0.0002382900000000, -0.0003013700000000, 0.0006699000000000 ] - [ 0.0012642000000000, -0.0002876200000000, 0.0005056200000000 ] - [ 0.0004219600000000, -0.0000668400000000, -0.0001068200000000 ] - [ -0.0002382900000000, 0.0003013700000000, 0.0006699000000000 ] - [ -0.0017126900000000, -0.0007082600000000, 0.0009640300000000 ] - [ -0.0014069500000000, -0.0006071900000000, -0.0007512700000000 ] - [ -0.0002475200000000, -0.0001787200000000, 0.0003331700000000 ] - [ -0.0163959400000000, 0.0120433100000000, 0.0197384900000000 ] - [ -0.0000663000000000, 0.0000982300000000, -0.0004596700000000 ] - [ 0.0010998700000000, 0.0015573000000000, 0.0039277100000000 ] - [ -0.0000266200000000, -0.0006278100000000, 0.0002324200000000 ] - [ 0.0084045500000000, 0.0046932600000000, -0.0163652300000000 ] - [ -0.0000689200000000, 0.0003679100000000, -0.0001871200000000 ] - [ -0.0002243600000000, 0.0003952400000000, -0.0004787300000000 ] - [ -0.0011310900000000, -0.0030150100000000, -0.0018308800000000 ] - [ 0.0029296000000000, -0.0023636000000000, 0.0023070400000000 ] - [ 0.0003202000000000, 0.0014801200000000, 0.0000163800000000 ] - [ -0.0011310900000000, 0.0030150100000000, -0.0018308800000000 ] - [ -0.0002243600000000, -0.0003952400000000, -0.0004787300000000 ] - [ 0.0003202000000000, -0.0014801200000000, 0.0000163800000000 ] - [ 0.0029296000000000, 0.0023636000000000, 0.0023070400000000 ] - [ 0.0010998700000000, -0.0015573000000000, 0.0039277100000000 ] - [ -0.0000266200000000, 0.0006278100000000, 0.0002324200000000 ] - [ 0.0084045500000000, -0.0046932600000000, -0.0163652300000000 ] - [ -0.0000689200000000, -0.0003679100000000, -0.0001871200000000 ] - [ -0.0741177900000000, 0.0000000000000000, -0.0405544000000000 ] - [ -0.0006721800000000, 0.0000000000000000, -0.0005227000000000 ] - [ 0.0055243200000000, 0.0000000000000000, -0.0039548800000000 ] - [ -0.0003153400000000, 0.0000000000000000, 0.0004182400000000 ] - [ 0.0013056000000000, 0.0011802000000000, 0.0010292400000000 ] - [ 0.0013056000000000, -0.0011802000000000, 0.0010292400000000 ] - [ -0.0003148000000000, -0.0006400300000000, 0.0003387000000000 ] - [ -0.0003148000000000, 0.0006400300000000, 0.0003387000000000 ] - [ 0.0107574100000000, 0.0000000000000000, 0.0121781600000000 ] - [ -0.0001101600000000, 0.0000000000000000, 0.0008025200000000 ] - [ -0.0020549700000000, 0.0000000000000000, -0.0034165600000000 ] - [ -0.0001948100000000, 0.0000000000000000, -0.0008734100000000 ] - [ -0.0015157000000000, 0.0008686600000000, -0.0000753300000000 ] - [ -0.0015157000000000, -0.0008686600000000, -0.0000753300000000 ] - [ 0.0007336500000000, -0.0003063700000000, 0.0015225200000000 ] - [ 0.0007336500000000, 0.0003063700000000, 0.0015225200000000 ] - [ 0.0159033900000000, 0.0000000000000000, -0.0079964000000000 ] - [ 0.0006253500000000, 0.0000000000000000, -0.0003696500000000 ] - [ -0.0017799300000000, 0.0000000000000000, 0.0041211500000000 ] - [ 0.0001762100000000, 0.0000000000000000, 0.0002872200000000 ] - [ -0.0032009100000000, -0.0005237200000000, 0.0005974700000000 ] - [ -0.0032009100000000, 0.0005237200000000, 0.0005974700000000 ] - [ 0.0007084300000000, -0.0001319000000000, -0.0002532000000000 ] - [ 0.0007084300000000, 0.0001319000000000, -0.0002532000000000 ] - [ -0.1380365300000000, 0.0000000000000000, 0.0761174000000000 ] - [ -0.0005253400000000, 0.0000000000000000, 0.0002663900000000 ] - [ 0.0024919600000000, 0.0000000000000000, -0.0001063200000000 ] - [ -0.0002720000000000, 0.0000000000000000, -0.0000857600000000 ] - [ 0.0002835600000000, 0.0017363400000000, -0.0003229900000000 ] - [ 0.0002835600000000, -0.0017363400000000, -0.0003229900000000 ] - [ 0.0000047400000000, -0.0006383800000000, -0.0003352100000000 ] - [ 0.0000047400000000, 0.0006383800000000, -0.0003352100000000 ] - [ -0.2743766900000000, 0.0000000000000000, -0.0752721200000000 ] - [ -0.0007113400000000, 0.0000000000000000, 0.0005258900000000 ] - [ 0.0043554500000000, 0.0000000000000000, -0.0014106900000000 ] - [ -0.0000244800000000, 0.0000000000000000, -0.0005527300000000 ] - [ 0.0031020000000000, -0.0004455200000000, -0.0003997900000000 ] - [ 0.0031020000000000, 0.0004455200000000, -0.0003997900000000 ] - [ -0.0014581700000000, 0.0005647800000000, 0.0002857600000000 ] - [ -0.0014581700000000, -0.0005647800000000, 0.0002857600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004434300000000, 0.0002869200000000, 0.0027784300000000 ] - [ -0.0002136000000000, 0.0007319400000000, -0.0002371400000000 ] - [ -0.0002195900000000, 0.0001481100000000, 0.0000414100000000 ] - [ -0.0004387300000000, -0.0004868300000000, -0.0002657600000000 ] - [ 0.0002706100000000, -0.0001456600000000, 0.0000099300000000 ] - [ 0.0003948500000000, 0.0004525300000000, -0.0001444300000000 ] - [ -0.0025952300000000, 0.0019904500000000, -0.0056392300000000 ] - [ 0.0005119300000000, 0.0003837900000000, 0.0002692700000000 ] - [ 0.0003421600000000, -0.0004639300000000, -0.0001484400000000 ] - [ 0.0002152700000000, 0.0001184300000000, 0.0000093900000000 ] - [ 0.0032385000000000, 0.0023215400000000, 0.0058682500000000 ] - [ 0.0001046500000000, 0.0007138500000000, -0.0001278500000000 ] - [ -0.0003960400000000, 0.0003966500000000, 0.0003644000000000 ] - [ -0.0001668400000000, -0.0000678300000000, -0.0026736200000000 ] - [ -0.0001715800000000, -0.0001385500000000, 0.0001322200000000 ] - [ -0.0003949300000000, 0.0004779800000000, -0.0001775300000000 ] - [ 0.0001764800000000, -0.0000354600000000, 0.0004488500000000 ] - [ -0.0004706200000000, -0.0000455500000000, -0.0003288400000000 ] - [ -0.0007320000000000, 0.0001591700000000, 0.0001540300000000 ] - [ 0.0004564600000000, 0.0001530900000000, -0.0002827800000000 ] - [ 0.0001437500000000, -0.0004179100000000, -0.0000729300000000 ] - [ 0.0001434300000000, 0.0004243300000000, -0.0000658100000000 ] - [ 0.0001478300000000, 0.0000858800000000, 0.0000654200000000 ] - [ 0.0001436100000000, 0.0003050100000000, 0.0000658900000000 ] - [ 0.0002083400000000, 0.0016887000000000, -0.0003431300000000 ] - [ 0.0001531500000000, 0.0008004400000000, -0.0003675500000000 ] - [ 0.0001489200000000, -0.0007333300000000, 0.0003641900000000 ] - [ 0.0001565200000000, 0.0007008500000000, 0.0003632600000000 ] - [ 0.0010802000000000, 0.0001385000000000, -0.0016290700000000 ] - [ -0.0014160900000000, 0.0001226100000000, 0.0023987900000000 ] - [ -0.0004931700000000, -0.0000568900000000, -0.0003276700000000 ] - [ 0.0001857900000000, -0.0000687600000000, -0.0004047500000000 ] - [ -0.0001958100000000, 0.0029693600000000, 0.0005868600000000 ] - [ -0.0002380200000000, 0.0003037300000000, 0.0005822800000000 ] - [ -0.0002370300000000, -0.0000832000000000, -0.0005801500000000 ] - [ -0.0002336100000000, 0.0001206500000000, -0.0005819500000000 ] - [ 0.0024451200000000, 0.0019816300000000, -0.0007062500000000 ] - [ -0.0020323200000000, 0.0019892300000000, -0.0004436700000000 ] - [ 0.0000153200000000, 0.0000065200000000, 0.0005415400000000 ] - [ 0.0004581100000000, 0.0000036300000000, 0.0006216400000000 ] - [ -0.0000947300000000, -0.1565319200000000, -0.0008293400000000 ] - [ -0.0003065000000000, 0.0005245000000000, -0.0007143200000000 ] - [ -0.0003066400000000, -0.0001017800000000, 0.0007159200000000 ] - [ -0.0003080800000000, 0.0000944100000000, 0.0007154400000000 ] - [ 0.0016304400000000, 0.0000983900000000, 0.0001398900000000 ] - [ -0.0010374400000000, 0.0000933300000000, 0.0013018900000000 ] - [ 0.0000897000000000, 0.0000149400000000, -0.0007852200000000 ] - [ 0.0005274400000000, 0.0000119200000000, -0.0006466300000000 ] - [ 0.0002892400000000, 0.0007018300000000, 0.0003361100000000 ] - [ -0.0002441100000000, 0.0002776000000000, 0.0002580500000000 ] - [ 0.0028697300000000, -0.0009851600000000, 0.0014422700000000 ] - [ -0.0001389700000000, 0.0000799400000000, -0.0004910700000000 ] - [ 0.0001053500000000, 0.0001649200000000, -0.0004209800000000 ] - [ 0.0001896100000000, 0.0001913200000000, -0.0002795900000000 ] - [ 0.0003024300000000, -0.0003432100000000, 0.0002416400000000 ] - [ 0.0000898500000000, -0.0000548400000000, 0.0005262800000000 ] - [ 0.0001250600000000, -0.0001250700000000, -0.0004740700000000 ] - [ 0.0002127800000000, -0.0001576700000000, -0.0003288700000000 ] - [ 0.0002263800000000, 0.0002659700000000, 0.0002265000000000 ] - [ 0.0000118700000000, -0.0000304500000000, 0.0005142300000000 ] - [ -0.0006023400000000, 0.0003839500000000, 0.0004172900000000 ] - [ -0.0000723700000000, -0.0000415500000000, 0.0004924300000000 ] - [ -0.0031818300000000, -0.0006182500000000, -0.0021859100000000 ] - [ -0.0001743900000000, 0.0004000300000000, -0.0002618500000000 ] - [ 0.0024646600000000, 0.0009431500000000, 0.0022874700000000 ] - [ 0.0000517400000000, -0.0010789200000000, 0.0002190700000000 ] - [ 0.0000210500000000, 0.0018598500000000, -0.0019942800000000 ] - [ 0.0000716200000000, -0.0000507600000000, -0.0002815000000000 ] - [ -0.0000631900000000, -0.0010071700000000, 0.0004482400000000 ] - [ 0.0003393600000000, -0.0000998300000000, -0.0007049200000000 ] - [ 0.0000331500000000, 0.0009985900000000, 0.0000795400000000 ] - [ 0.0000042100000000, 0.0004044600000000, 0.0000424300000000 ] - [ -0.0002388400000000, 0.0009724500000000, 0.0003491500000000 ] - [ 0.0001633800000000, 0.0000897100000000, -0.0008065900000000 ] - [ 0.0000920900000000, -0.0006958800000000, 0.0003017900000000 ] - [ 0.0000623100000000, -0.0000789300000000, 0.0002691700000000 ] - [ -0.0025905400000000, 0.0020838900000000, -0.0019612700000000 ] - [ -0.0001455500000000, 0.0000145200000000, 0.0001319300000000 ] - [ -0.0001029800000000, 0.0007353000000000, 0.0016193400000000 ] - [ -0.0001734100000000, -0.0011461700000000, -0.0000628600000000 ] - [ -0.0003146800000000, 0.0423912800000000, 0.0001652800000000 ] - [ -0.0004874200000000, -0.0005360700000000, -0.0005090300000000 ] - [ -0.0004898100000000, 0.0001349700000000, 0.0005101800000000 ] - [ -0.0004891500000000, -0.0002029600000000, 0.0005100500000000 ] - [ -0.0000856900000000, -0.0000267900000000, 0.0008996600000000 ] - [ 0.0010736600000000, -0.0000204900000000, 0.0001119500000000 ] - [ 0.0007296400000000, -0.0000696500000000, -0.0003956100000000 ] - [ 0.0002441700000000, -0.0000651300000000, -0.0006237000000000 ] - [ -0.0001763600000000, 0.0007343600000000, 0.0007632100000000 ] - [ -0.0001356900000000, -0.0003477300000000, 0.0007767400000000 ] - [ -0.0001323700000000, 0.0001749000000000, -0.0007788900000000 ] - [ -0.0001378300000000, -0.0002625800000000, -0.0007755200000000 ] - [ -0.0007842000000000, -0.0014033400000000, 0.0002674400000000 ] - [ 0.0010781200000000, -0.0014174600000000, -0.0018378200000000 ] - [ 0.0002202100000000, 0.0000195600000000, 0.0007851000000000 ] - [ 0.0000531700000000, 0.0000241000000000, 0.0007683700000000 ] - [ 0.0003598900000000, -0.0027163900000000, -0.0003286500000000 ] - [ 0.0004113700000000, -0.0003778600000000, -0.0003438200000000 ] - [ 0.0004118900000000, 0.0005488700000000, 0.0003487900000000 ] - [ 0.0004078500000000, -0.0003515900000000, 0.0003414600000000 ] - [ -0.0008357100000000, -0.0021923600000000, -0.0002364500000000 ] - [ 0.0000357800000000, -0.0022254700000000, 0.0009255400000000 ] - [ -0.0003426200000000, 0.0000429400000000, -0.0003776900000000 ] - [ -0.0004776300000000, 0.0000496500000000, -0.0003073600000000 ] - [ 0.0000670600000000, 0.0480336100000000, -0.0002269700000000 ] - [ -0.0003625200000000, -0.0003966100000000, 0.0001436200000000 ] - [ -0.0003623500000000, 0.0001296300000000, -0.0001443500000000 ] - [ -0.0003643000000000, -0.0001155500000000, -0.0001433300000000 ] - [ -0.0011380700000000, -0.0002711400000000, 0.0000232400000000 ] - [ 0.0018967400000000, -0.0002645300000000, -0.0003150100000000 ] - [ 0.0006262500000000, -0.0000074700000000, 0.0001536800000000 ] - [ 0.0000979100000000, -0.0000040100000000, 0.0001348400000000 ] - [ -0.0011911200000000, 0.0564022600000000, 0.0002518600000000 ] - [ -0.0003436100000000, -0.0005595400000000, 0.0005033300000000 ] - [ -0.0003435800000000, -0.0000282400000000, -0.0005035200000000 ] - [ -0.0003404500000000, -0.0003299700000000, -0.0005030500000000 ] - [ -0.0003612400000000, 0.0000086400000000, -0.0004482100000000 ] - [ 0.0010560800000000, 0.0000169200000000, -0.0005597700000000 ] - [ 0.0004510300000000, -0.0000080900000000, 0.0003912500000000 ] - [ 0.0002317000000000, 0.0000003200000000, 0.0006188400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0040851500000000, 0.0070645100000000, 0.0062430600000000 ] - [ -0.0004113600000000, -0.0002127700000000, 0.0002837100000000 ] - [ -0.0002374000000000, -0.0000662500000000, -0.0002841400000000 ] - [ 0.0010502300000000, -0.0006518200000000, -0.0013828100000000 ] - [ -0.0003307200000000, 0.0009666100000000, 0.0019181000000000 ] - [ 0.0002316700000000, -0.0000229100000000, 0.0001472700000000 ] - [ 0.0048510900000000, -0.0080012800000000, 0.0061740800000000 ] - [ 0.0003693100000000, 0.0001371600000000, 0.0000140600000000 ] - [ -0.0003307200000000, -0.0009666100000000, 0.0019181000000000 ] - [ 0.0002316700000000, 0.0000229100000000, 0.0001472700000000 ] - [ 0.0048510900000000, 0.0080012800000000, 0.0061740800000000 ] - [ 0.0003693100000000, -0.0001371600000000, 0.0000140600000000 ] - [ -0.0004113600000000, 0.0002127700000000, 0.0002837100000000 ] - [ -0.0040851500000000, -0.0070645100000000, 0.0062430600000000 ] - [ 0.0010502300000000, 0.0006518200000000, -0.0013828100000000 ] - [ -0.0002374000000000, 0.0000662500000000, -0.0002841400000000 ] - [ 0.0002470000000000, 0.0019555700000000, 0.0005178300000000 ] - [ 0.0002470000000000, -0.0019555700000000, 0.0005178300000000 ] - [ -0.0006645800000000, 0.0002157400000000, -0.0006008000000000 ] - [ -0.0006645800000000, -0.0002157400000000, -0.0006008000000000 ] - [ -0.0016326100000000, 0.0000000000000000, 0.0075273500000000 ] - [ 0.0001416000000000, 0.0000000000000000, 0.0000502500000000 ] - [ 0.0014523900000000, 0.0000000000000000, 0.0019050900000000 ] - [ 0.0001058900000000, 0.0000000000000000, 0.0000244600000000 ] - [ 0.0565950400000000, 0.0000000000000000, 0.0199820400000000 ] - [ 0.0003039900000000, 0.0000000000000000, -0.0007554400000000 ] - [ -0.0031696000000000, 0.0000000000000000, -0.0010775200000000 ] - [ 0.0001718200000000, 0.0000000000000000, 0.0005298100000000 ] - [ -0.0004823400000000, -0.0026151200000000, 0.0002382100000000 ] - [ -0.0004823400000000, 0.0026151200000000, 0.0002382100000000 ] - [ -0.0000279400000000, -0.0014031000000000, 0.0011942400000000 ] - [ -0.0000279400000000, 0.0014031000000000, 0.0011942400000000 ] - [ -0.0376538200000000, 0.0000000000000000, -0.0242072400000000 ] - [ -0.0001208500000000, 0.0000000000000000, 0.0000615800000000 ] - [ 0.0021936800000000, 0.0000000000000000, 0.0066860600000000 ] - [ -0.0001717700000000, 0.0000000000000000, -0.0001273500000000 ] - [ 0.0018071900000000, 0.0002359400000000, -0.0067996300000000 ] - [ 0.0018071900000000, -0.0002359400000000, -0.0067996300000000 ] - [ 0.0004551500000000, 0.0000521000000000, 0.0021298400000000 ] - [ 0.0004551500000000, -0.0000521000000000, 0.0021298400000000 ] - [ -0.0404947600000000, 0.0000000000000000, -0.4893291200000000 ] - [ -0.0002312000000000, 0.0000000000000000, -0.0013415500000000 ] - [ 0.0026343700000000, 0.0000000000000000, 0.0021953100000000 ] - [ -0.0002492200000000, 0.0000000000000000, 0.0010290100000000 ] - [ 0.0008968100000000, -0.0005803800000000, -0.0016028200000000 ] - [ 0.0008968100000000, 0.0005803800000000, -0.0016028200000000 ] - [ -0.0002676000000000, 0.0000676500000000, 0.0012268100000000 ] - [ -0.0002676000000000, -0.0000676500000000, 0.0012268100000000 ] - [ 0.0009840800000000, -0.0021309300000000, 0.0035923600000000 ] - [ -0.0000965800000000, 0.0001014700000000, 0.0005568800000000 ] - [ -0.0012498900000000, 0.0042453400000000, -0.0124887200000000 ] - [ -0.0001729900000000, -0.0000911000000000, -0.0005174800000000 ] - [ 0.0005072000000000, 0.0002462200000000, 0.0002759200000000 ] - [ 0.0008415600000000, 0.0003564100000000, 0.0013034400000000 ] - [ 0.0004570800000000, -0.0008562500000000, -0.0002503200000000 ] - [ 0.0001930100000000, -0.0000365900000000, 0.0002050700000000 ] - [ 0.0008415600000000, -0.0003564100000000, 0.0013034400000000 ] - [ 0.0005072000000000, -0.0002462200000000, 0.0002759200000000 ] - [ 0.0001930100000000, 0.0000365900000000, 0.0002050700000000 ] - [ 0.0004570800000000, 0.0008562500000000, -0.0002503200000000 ] - [ 0.0009840800000000, 0.0021309300000000, 0.0035923600000000 ] - [ -0.0000965800000000, -0.0001014700000000, 0.0005568800000000 ] - [ -0.0012498900000000, -0.0042453400000000, -0.0124887200000000 ] - [ -0.0001729900000000, 0.0000911000000000, -0.0005174800000000 ] - [ -0.0104530800000000, -0.0056343800000000, -0.0093150300000000 ] - [ -0.0001322300000000, -0.0003331200000000, 0.0001589100000000 ] - [ 0.0004307700000000, -0.0016503100000000, 0.0090423300000000 ] - [ 0.0000498000000000, 0.0004241300000000, -0.0001030400000000 ] - [ -0.0002155300000000, 0.0003154000000000, -0.0008363000000000 ] - [ 0.0003448500000000, -0.0027551600000000, -0.0025978400000000 ] - [ -0.0003380600000000, 0.0022778700000000, -0.0007082500000000 ] - [ 0.0000005100000000, 0.0000073200000000, 0.0001514900000000 ] - [ 0.0003448500000000, 0.0027551600000000, -0.0025978400000000 ] - [ -0.0002155300000000, -0.0003154000000000, -0.0008363000000000 ] - [ 0.0000005100000000, -0.0000073200000000, 0.0001514900000000 ] - [ -0.0003380600000000, -0.0022778700000000, -0.0007082500000000 ] - [ -0.0104530800000000, 0.0056343800000000, -0.0093150300000000 ] - [ -0.0001322300000000, 0.0003331200000000, 0.0001589100000000 ] - [ 0.0004307700000000, 0.0016503100000000, 0.0090423300000000 ] - [ 0.0000498000000000, -0.0004241300000000, -0.0001030400000000 ] - [ 0.0455701200000000, 0.0000000000000000, 0.2404585000000000 ] - [ -0.0004827600000000, 0.0000000000000000, -0.0001914600000000 ] - [ -0.0013064300000000, 0.0000000000000000, 0.0002640300000000 ] - [ -0.0004557500000000, 0.0000000000000000, 0.0003296500000000 ] - [ 0.0008144800000000, 0.0009980100000000, 0.0015645400000000 ] - [ 0.0008144800000000, -0.0009980100000000, 0.0015645400000000 ] - [ 0.0007471200000000, 0.0006385400000000, -0.0019914200000000 ] - [ 0.0007471200000000, -0.0006385400000000, -0.0019914200000000 ] - [ -0.0082741600000000, 0.0000000000000000, 0.0270338900000000 ] - [ -0.0002274000000000, 0.0000000000000000, 0.0011859200000000 ] - [ 0.0026724800000000, 0.0000000000000000, -0.0058902100000000 ] - [ -0.0001118500000000, 0.0000000000000000, -0.0010552400000000 ] - [ 0.0003764600000000, 0.0023764200000000, 0.0017710500000000 ] - [ 0.0003764600000000, -0.0023764200000000, 0.0017710500000000 ] - [ 0.0000126600000000, 0.0002353600000000, -0.0006805200000000 ] - [ 0.0000126600000000, -0.0002353600000000, -0.0006805200000000 ] - [ 0.0145868600000000, 0.0000000000000000, -0.0026798000000000 ] - [ 0.0002947400000000, 0.0000000000000000, -0.0001232600000000 ] - [ -0.0030710800000000, 0.0000000000000000, -0.0060757000000000 ] - [ 0.0002958400000000, 0.0000000000000000, 0.0000904200000000 ] - [ -0.0009977100000000, -0.0032086200000000, 0.0031164800000000 ] - [ -0.0009977100000000, 0.0032086200000000, 0.0031164800000000 ] - [ -0.0012313600000000, -0.0006997400000000, -0.0009783200000000 ] - [ -0.0012313600000000, 0.0006997400000000, -0.0009783200000000 ] - [ -0.0814914300000000, 0.0000000000000000, 0.1472151100000000 ] - [ -0.0004956300000000, 0.0000000000000000, 0.0004457000000000 ] - [ -0.0019822400000000, 0.0000000000000000, -0.0028119500000000 ] - [ -0.0004367300000000, 0.0000000000000000, -0.0003565700000000 ] - [ -0.0006377400000000, -0.0004478400000000, 0.0017605900000000 ] - [ -0.0006377400000000, 0.0004478400000000, 0.0017605900000000 ] - [ 0.0003260000000000, -0.0002377500000000, -0.0006624800000000 ] - [ 0.0003260000000000, 0.0002377500000000, -0.0006624800000000 ] - [ 0.0703167700000000, 0.0000000000000000, 0.0827218700000000 ] - [ -0.0003161200000000, 0.0000000000000000, 0.0007993700000000 ] - [ -0.0035017400000000, 0.0000000000000000, -0.0052617500000000 ] - [ -0.0003748600000000, 0.0000000000000000, -0.0007864000000000 ] - [ 0.0000172100000000, 0.0003887100000000, 0.0004393200000000 ] - [ 0.0000172100000000, -0.0003887100000000, 0.0004393200000000 ] - [ 0.0004792200000000, -0.0005272300000000, -0.0014581200000000 ] - [ 0.0004792200000000, 0.0005272300000000, -0.0014581200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0034887900000000, -0.0067977700000000, -0.0061452200000000 ] - [ -0.0002019400000000, 0.0005465200000000, -0.0001465400000000 ] - [ -0.0003760200000000, -0.0002664400000000, 0.0001513500000000 ] - [ -0.0016736500000000, 0.0003291600000000, 0.0012523100000000 ] - [ 0.0009384400000000, -0.0006318900000000, -0.0020610200000000 ] - [ 0.0003799400000000, 0.0003543300000000, -0.0002841700000000 ] - [ -0.0041850200000000, 0.0075803600000000, -0.0060361300000000 ] - [ 0.0002431600000000, -0.0004697900000000, 0.0001190200000000 ] - [ 0.0009384400000000, 0.0006318900000000, -0.0020610200000000 ] - [ 0.0003799400000000, -0.0003543300000000, -0.0002841700000000 ] - [ -0.0041850200000000, -0.0075803600000000, -0.0060361300000000 ] - [ 0.0002431600000000, 0.0004697900000000, 0.0001190200000000 ] - [ -0.0002019400000000, -0.0005465200000000, -0.0001465400000000 ] - [ 0.0034887900000000, 0.0067977700000000, -0.0061452200000000 ] - [ -0.0016736500000000, -0.0003291600000000, 0.0012523100000000 ] - [ -0.0003760200000000, 0.0002664400000000, 0.0001513500000000 ] - [ -0.0005361300000000, -0.0019643400000000, -0.0003924400000000 ] - [ -0.0005361300000000, 0.0019643400000000, -0.0003924400000000 ] - [ 0.0003746100000000, -0.0002120300000000, 0.0004865100000000 ] - [ 0.0003746100000000, 0.0002120300000000, 0.0004865100000000 ] - [ 0.0018874600000000, 0.0000000000000000, -0.0076116900000000 ] - [ 0.0001458100000000, 0.0000000000000000, -0.0001811300000000 ] - [ -0.0011595100000000, 0.0000000000000000, -0.0018038000000000 ] - [ 0.0001809400000000, 0.0000000000000000, 0.0001029200000000 ] - [ -0.0565299300000000, 0.0000000000000000, -0.0212089300000000 ] - [ 0.0000091600000000, 0.0000000000000000, 0.0000270300000000 ] - [ 0.0035162100000000, 0.0000000000000000, 0.0018492600000000 ] - [ 0.0001394900000000, 0.0000000000000000, 0.0002039900000000 ] - [ 0.0001722300000000, 0.0026023200000000, 0.0004678100000000 ] - [ 0.0001722300000000, -0.0026023200000000, 0.0004678100000000 ] - [ -0.0002775000000000, 0.0014107100000000, -0.0019410300000000 ] - [ -0.0002775000000000, -0.0014107100000000, -0.0019410300000000 ] - [ 0.0371957400000000, 0.0000000000000000, 0.0255852100000000 ] - [ -0.0003472100000000, 0.0000000000000000, 0.0011005200000000 ] - [ -0.0026393100000000, 0.0000000000000000, -0.0078574800000000 ] - [ -0.0002967800000000, 0.0000000000000000, -0.0010349100000000 ] - [ -0.0013292500000000, -0.0002103200000000, 0.0056452900000000 ] - [ -0.0013292500000000, 0.0002103200000000, 0.0056452900000000 ] - [ 0.0000161400000000, -0.0000536700000000, -0.0009712600000000 ] - [ 0.0000161400000000, 0.0000536700000000, -0.0009712600000000 ] - [ 0.0519224400000000, 0.0000000000000000, 0.5026592900000000 ] - [ -0.0003832000000000, 0.0000000000000000, -0.0000902500000000 ] - [ -0.0032577700000000, 0.0000000000000000, -0.0007560000000000 ] - [ -0.0003661700000000, 0.0000000000000000, 0.0004034100000000 ] - [ -0.0002812800000000, 0.0005817500000000, 0.0030315700000000 ] - [ -0.0002812800000000, -0.0005817500000000, 0.0030315700000000 ] - [ 0.0008907800000000, -0.0000711200000000, -0.0026641900000000 ] - [ 0.0008907800000000, 0.0000711200000000, -0.0026641900000000 ] - [ -0.0013116700000000, 0.0024599600000000, -0.0028617300000000 ] - [ -0.0002191300000000, 0.0002184600000000, 0.0001952600000000 ] - [ 0.0008972900000000, -0.0045655800000000, 0.0118634800000000 ] - [ -0.0001430700000000, -0.0002281900000000, -0.0002339200000000 ] - [ -0.0001925100000000, 0.0000704900000000, -0.0010298300000000 ] - [ -0.0005225800000000, -0.0000336900000000, -0.0020522900000000 ] - [ -0.0001472200000000, 0.0005429600000000, 0.0010021200000000 ] - [ 0.0001223100000000, -0.0002843700000000, 0.0005467300000000 ] - [ -0.0005225800000000, 0.0000336900000000, -0.0020522900000000 ] - [ -0.0001925100000000, -0.0000704900000000, -0.0010298300000000 ] - [ 0.0001223100000000, 0.0002843700000000, 0.0005467300000000 ] - [ -0.0001472200000000, -0.0005429600000000, 0.0010021200000000 ] - [ -0.0013116700000000, -0.0024599600000000, -0.0028617300000000 ] - [ -0.0002191300000000, -0.0002184600000000, 0.0001952600000000 ] - [ 0.0008972900000000, 0.0045655800000000, 0.0118634800000000 ] - [ -0.0001430700000000, 0.0002281900000000, -0.0002339200000000 ] - [ 0.0103535900000000, 0.0045137300000000, 0.0097017000000000 ] - [ 0.0000346500000000, -0.0007625600000000, 0.0001874800000000 ] - [ -0.0005228900000000, 0.0027409900000000, -0.0094840100000000 ] - [ -0.0001470400000000, 0.0006700600000000, -0.0002469400000000 ] - [ 0.0003133500000000, -0.0014055000000000, 0.0004939400000000 ] - [ -0.0002425500000000, 0.0016400900000000, 0.0022522700000000 ] - [ 0.0004404900000000, -0.0011974900000000, 0.0010753300000000 ] - [ 0.0000971500000000, 0.0010895700000000, 0.0002002000000000 ] - [ -0.0002425500000000, -0.0016400900000000, 0.0022522700000000 ] - [ 0.0003133500000000, 0.0014055000000000, 0.0004939400000000 ] - [ 0.0000971500000000, -0.0010895700000000, 0.0002002000000000 ] - [ 0.0004404900000000, 0.0011974900000000, 0.0010753300000000 ] - [ 0.0103535900000000, -0.0045137300000000, 0.0097017000000000 ] - [ 0.0000346500000000, 0.0007625600000000, 0.0001874800000000 ] - [ -0.0005228900000000, -0.0027409900000000, -0.0094840100000000 ] - [ -0.0001470400000000, -0.0006700600000000, -0.0002469400000000 ] - [ -0.0525473600000000, 0.0000000000000000, -0.2595719900000000 ] - [ -0.0004956200000000, 0.0000000000000000, -0.0008267900000000 ] - [ 0.0003366800000000, 0.0000000000000000, 0.0007422100000000 ] - [ -0.0005212400000000, 0.0000000000000000, 0.0006865600000000 ] - [ 0.0001654200000000, -0.0009971600000000, -0.0005401100000000 ] - [ 0.0001654200000000, 0.0009971600000000, -0.0005401100000000 ] - [ 0.0002247300000000, -0.0006367300000000, 0.0009816800000000 ] - [ 0.0002247300000000, 0.0006367300000000, 0.0009816800000000 ] - [ 0.0082292900000000, 0.0000000000000000, -0.0255067800000000 ] - [ -0.0000465200000000, 0.0000000000000000, 0.0003677200000000 ] - [ -0.0029792100000000, 0.0000000000000000, 0.0043373400000000 ] - [ -0.0001626800000000, 0.0000000000000000, -0.0005001900000000 ] - [ -0.0001085800000000, -0.0023838500000000, -0.0033138600000000 ] - [ -0.0001085800000000, 0.0023838500000000, -0.0033138600000000 ] - [ 0.0002624700000000, -0.0002354100000000, 0.0022428600000000 ] - [ 0.0002624700000000, 0.0002354100000000, 0.0022428600000000 ] - [ -0.0138532900000000, 0.0000000000000000, 0.0019948600000000 ] - [ 0.0005246000000000, 0.0000000000000000, -0.0005611400000000 ] - [ 0.0038566600000000, 0.0000000000000000, 0.0067378300000000 ] - [ 0.0005209500000000, 0.0000000000000000, 0.0005944500000000 ] - [ 0.0001762200000000, 0.0032035300000000, -0.0024489200000000 ] - [ 0.0001762200000000, -0.0032035300000000, -0.0024489200000000 ] - [ 0.0004143600000000, 0.0007043200000000, 0.0002938800000000 ] - [ 0.0004143600000000, -0.0007043200000000, 0.0002938800000000 ] - [ 0.0743334000000000, 0.0000000000000000, -0.1425940800000000 ] - [ -0.0002337000000000, 0.0000000000000000, -0.0001583000000000 ] - [ 0.0012386600000000, 0.0000000000000000, 0.0025331500000000 ] - [ -0.0002918400000000, 0.0000000000000000, 0.0000700500000000 ] - [ 0.0013615600000000, 0.0004472700000000, -0.0020496100000000 ] - [ 0.0013615600000000, -0.0004472700000000, -0.0020496100000000 ] - [ 0.0003991800000000, 0.0002399200000000, 0.0009494500000000 ] - [ 0.0003991800000000, -0.0002399200000000, 0.0009494500000000 ] - [ -0.0705222300000000, 0.0000000000000000, -0.0824966800000000 ] - [ -0.0003678600000000, 0.0000000000000000, 0.0002078600000000 ] - [ 0.0028329700000000, 0.0000000000000000, 0.0042632100000000 ] - [ -0.0003080700000000, 0.0000000000000000, -0.0002215100000000 ] - [ 0.0006704500000000, -0.0003897600000000, -0.0014476500000000 ] - [ 0.0006704500000000, 0.0003897600000000, -0.0014476500000000 ] - [ 0.0002002200000000, 0.0005366600000000, 0.0024680200000000 ] - [ 0.0002002200000000, -0.0005366600000000, 0.0024680200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0028044100000000, -0.0005690300000000, 0.0014993000000000 ] - [ -0.0002498300000000, 0.0000770800000000, 0.0000251800000000 ] - [ -0.0004791200000000, -0.0002315500000000, -0.0002071100000000 ] - [ -0.0009181500000000, -0.0005097400000000, -0.0007305400000000 ] - [ 0.0003302300000000, -0.0010009600000000, 0.0011980500000000 ] - [ 0.0001595600000000, 0.0001449400000000, 0.0000205100000000 ] - [ 0.0006009700000000, 0.0000343400000000, 0.0000890800000000 ] - [ 0.0003417600000000, -0.0002894400000000, 0.0001075600000000 ] - [ -0.0000219400000000, 0.0011406000000000, 0.0013610700000000 ] - [ 0.0002585700000000, -0.0003559000000000, -0.0000268600000000 ] - [ 0.0004183000000000, 0.0002328000000000, 0.0002074200000000 ] - [ 0.0004171800000000, 0.0000311500000000, 0.0000776800000000 ] - [ -0.0001463200000000, -0.0004440500000000, 0.0000935100000000 ] - [ 0.0004125400000000, 0.0003698500000000, 0.0001388500000000 ] - [ -0.0008150600000000, 0.0015041100000000, -0.0030304100000000 ] - [ -0.0003682400000000, 0.0000416100000000, -0.0001152300000000 ] - [ -0.0011053800000000, -0.0019130400000000, 0.0001037300000000 ] - [ -0.0002916600000000, 0.0001825500000000, -0.0001303900000000 ] - [ 0.0000953200000000, 0.0001205800000000, -0.0001559300000000 ] - [ -0.0000541000000000, -0.0001408000000000, -0.0001264600000000 ] - [ -0.0011589300000000, 0.0011343100000000, -0.0013174900000000 ] - [ 0.0001275400000000, -0.0001688300000000, -0.0000649900000000 ] - [ 0.0003879300000000, 0.0001112300000000, 0.0006259700000000 ] - [ 0.0001513200000000, -0.0000948700000000, 0.0000897100000000 ] - [ 0.0013551900000000, 0.0095996100000000, 0.0096922500000000 ] - [ 0.0001486500000000, -0.0002887200000000, -0.0003199500000000 ] - [ 0.0041184800000000, 0.0004491400000000, -0.0013817800000000 ] - [ 0.0002281300000000, -0.0001567200000000, 0.0003378300000000 ] - [ -0.0004595400000000, -0.0004021900000000, 0.0003089900000000 ] - [ -0.0002162800000000, -0.0003635600000000, 0.0007151500000000 ] - [ 0.0005106800000000, 0.0002960500000000, -0.0001485700000000 ] - [ 0.0001412100000000, -0.0003408100000000, -0.0000792100000000 ] - [ -0.0005505000000000, -0.0002241200000000, 0.0035673500000000 ] - [ -0.0003101100000000, -0.0000866400000000, 0.0006603100000000 ] - [ 0.0036091700000000, -0.0000436400000000, -0.0008586300000000 ] - [ -0.0000979300000000, -0.0000597900000000, -0.0005871000000000 ] - [ 0.0007344400000000, -0.0002632600000000, 0.0000045600000000 ] - [ 0.0002983500000000, 0.0000725600000000, -0.0003367300000000 ] - [ 0.0014032700000000, 0.0004027300000000, 0.0007658700000000 ] - [ 0.0005587100000000, -0.0003414800000000, 0.0003119300000000 ] - [ 0.0009381100000000, 0.0004458500000000, 0.0004146200000000 ] - [ -0.0002175000000000, -0.0000853600000000, -0.0006554400000000 ] - [ 0.0159226200000000, -0.0029858500000000, 0.0017592200000000 ] - [ -0.0003988800000000, -0.0000173700000000, 0.0007315700000000 ] - [ -0.0007937800000000, -0.0000322300000000, 0.0013926400000000 ] - [ 0.0000438700000000, 0.0000535000000000, 0.0010634700000000 ] - [ 0.0021818000000000, 0.0001442600000000, -0.0010178300000000 ] - [ 0.0007021400000000, -0.0000672400000000, -0.0007510700000000 ] - [ -0.0885072300000000, 0.0339824800000000, -0.1151443000000000 ] - [ -0.0001840700000000, 0.0001100000000000, 0.0003543000000000 ] - [ 0.0000385400000000, 0.0001112100000000, -0.0006535000000000 ] - [ -0.0001371400000000, -0.0002108400000000, -0.0003753000000000 ] - [ 0.0000187800000000, -0.0000474300000000, -0.0006415300000000 ] - [ 0.0000204500000000, 0.0001001600000000, -0.0005510100000000 ] - [ 0.0000028000000000, -0.0000502700000000, 0.0005856700000000 ] - [ 0.0001343600000000, -0.0001893200000000, 0.0004163300000000 ] - [ 0.0004405600000000, -0.0007284200000000, -0.0011113400000000 ] - [ 0.0001429700000000, -0.0002086600000000, -0.0003986900000000 ] - [ 0.0000661800000000, 0.0001244200000000, 0.0004943900000000 ] - [ 0.0000661700000000, 0.0001014200000000, 0.0005263200000000 ] - [ -0.0065092300000000, -0.0016057900000000, -0.0042557500000000 ] - [ -0.0002691300000000, -0.0002264200000000, 0.0002776900000000 ] - [ 0.0000363500000000, 0.0000312000000000, -0.0005822800000000 ] - [ -0.0001146500000000, 0.0001154100000000, -0.0004216700000000 ] - [ 0.0768477400000000, -0.0427370900000000, 0.1181366900000000 ] - [ -0.0000028100000000, -0.0003716800000000, 0.0002392900000000 ] - [ -0.0009225600000000, 0.0008714200000000, 0.0007614800000000 ] - [ -0.0001355300000000, 0.0006687000000000, -0.0001058200000000 ] - [ 0.0001775100000000, -0.0002784000000000, -0.0000564400000000 ] - [ 0.0004533100000000, -0.0001533800000000, -0.0004687900000000 ] - [ -0.0000850900000000, 0.0002295500000000, -0.0000955800000000 ] - [ 0.0000377600000000, 0.0007769000000000, 0.0000209000000000 ] - [ 0.0003677500000000, 0.0008625600000000, 0.0004545700000000 ] - [ 0.0000840300000000, 0.0007488000000000, -0.0001814800000000 ] - [ 0.0000108400000000, -0.0006340900000000, 0.0000000300000000 ] - [ -0.0000858900000000, -0.0003363100000000, -0.0001001500000000 ] - [ 0.0035579700000000, -0.0044342600000000, 0.0025105900000000 ] - [ 0.0000636400000000, 0.0008456100000000, 0.0001736800000000 ] - [ -0.0009485500000000, -0.0011618600000000, 0.0006759400000000 ] - [ -0.0000950700000000, -0.0004144200000000, -0.0001479700000000 ] - [ -0.0009146200000000, 0.0006830400000000, -0.0000944200000000 ] - [ -0.0005138200000000, 0.0001117200000000, -0.0005428900000000 ] - [ -0.0048409800000000, 0.0007924300000000, 0.0040028100000000 ] - [ -0.0004944600000000, 0.0000362500000000, 0.0005248700000000 ] - [ 0.0008533800000000, -0.0000624800000000, 0.0002272300000000 ] - [ 0.0005527000000000, 0.0001434900000000, 0.0002405300000000 ] - [ -0.0002197800000000, -0.0000996900000000, -0.0001215400000000 ] - [ 0.0002956600000000, 0.0000984600000000, -0.0004813500000000 ] - [ 0.0020603600000000, -0.0035619400000000, -0.0042612000000000 ] - [ -0.0000971700000000, 0.0001121100000000, 0.0007316900000000 ] - [ -0.0024613600000000, -0.0002801500000000, -0.0005143100000000 ] - [ -0.0002012500000000, 0.0000928700000000, -0.0007655800000000 ] - [ 0.0000244100000000, 0.0000623200000000, -0.0010310900000000 ] - [ 0.0001733500000000, 0.0000596500000000, -0.0010553700000000 ] - [ -0.0002665100000000, -0.0004127100000000, 0.0005622900000000 ] - [ -0.0001189700000000, 0.0004214800000000, 0.0007551400000000 ] - [ 0.0013521000000000, -0.0000531600000000, -0.0028528400000000 ] - [ 0.0004816800000000, 0.0001260000000000, -0.0004016800000000 ] - [ -0.0015133700000000, -0.0003229200000000, 0.0000197600000000 ] - [ 0.0003289500000000, 0.0001481500000000, 0.0003322700000000 ] - [ -0.0008905900000000, 0.0003152300000000, 0.0000829700000000 ] - [ -0.0005069200000000, -0.0000642900000000, 0.0002381400000000 ] - [ -0.0006248100000000, -0.0010581900000000, -0.0001602000000000 ] - [ -0.0003143500000000, 0.0003708000000000, -0.0000899100000000 ] - [ -0.0005422300000000, -0.0001399500000000, -0.0005244400000000 ] - [ -0.0003565200000000, 0.0000913300000000, 0.0001315000000000 ] - [ -0.0056966700000000, -0.0004806900000000, -0.0014489900000000 ] - [ -0.0003980300000000, 0.0000353800000000, -0.0001245900000000 ] - [ 0.0007321700000000, 0.0009232900000000, -0.0010837100000000 ] - [ 0.0004829000000000, -0.0001574100000000, -0.0003851900000000 ] - [ -0.0007547700000000, -0.0000762000000000, -0.0000328800000000 ] - [ 0.0000778200000000, 0.0000978600000000, 0.0001668400000000 ] - [ -0.0011582000000000, -0.0002110000000000, 0.0004553400000000 ] - [ -0.0004313600000000, 0.0001134500000000, 0.0004949900000000 ] - [ 0.0002812900000000, 0.0099881500000000, -0.0088885100000000 ] - [ -0.0002265700000000, 0.0001214300000000, -0.0004670500000000 ] - [ 0.0009772700000000, -0.0000510600000000, -0.0005584800000000 ] - [ 0.0005143500000000, 0.0000694000000000, -0.0005901700000000 ] - [ -0.0010910500000000, 0.0010309600000000, 0.0011554800000000 ] - [ 0.0001280100000000, -0.0000163100000000, 0.0006966100000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0034024600000000, 0.0008765600000000, -0.0013215800000000 ] - [ -0.0003629900000000, 0.0002553700000000, 0.0001183500000000 ] - [ -0.0001314500000000, -0.0000965200000000, 0.0000652500000000 ] - [ 0.0003133800000000, 0.0001779400000000, 0.0005926900000000 ] - [ 0.0002775700000000, 0.0013481200000000, -0.0013410200000000 ] - [ 0.0004528900000000, 0.0001885200000000, -0.0001491900000000 ] - [ 0.0000103500000000, -0.0003706600000000, 0.0000340000000000 ] - [ 0.0002697600000000, -0.0000410500000000, 0.0000209800000000 ] - [ 0.0006395000000000, -0.0014862100000000, -0.0015066300000000 ] - [ 0.0003536900000000, 0.0000274100000000, -0.0001159900000000 ] - [ 0.0001929000000000, 0.0000987200000000, -0.0000696700000000 ] - [ 0.0001952800000000, 0.0003011000000000, 0.0000629600000000 ] - [ -0.0004676800000000, 0.0001138900000000, 0.0000376400000000 ] - [ -0.0010290600000000, -0.0006986200000000, -0.0000024700000000 ] - [ 0.0002290400000000, -0.0011803300000000, 0.0029074800000000 ] - [ -0.0002438000000000, 0.0002927100000000, -0.0000129200000000 ] - [ 0.0008048900000000, 0.0019500000000000, 0.0000243100000000 ] - [ 0.0000051800000000, -0.0001856400000000, 0.0002606300000000 ] - [ -0.0003831200000000, -0.0001208000000000, 0.0000299600000000 ] - [ -0.0002334600000000, 0.0001438300000000, 0.0000004500000000 ] - [ 0.0014515300000000, -0.0011351900000000, 0.0011675500000000 ] - [ 0.0001594200000000, 0.0001719000000000, -0.0000669000000000 ] - [ -0.0001030000000000, -0.0001143300000000, -0.0005045300000000 ] - [ 0.0001351600000000, 0.0000947600000000, 0.0000386100000000 ] - [ -0.0011668400000000, -0.0097815000000000, -0.0104702000000000 ] - [ 0.0001628100000000, 0.0002926900000000, -0.0004124100000000 ] - [ -0.0038372400000000, -0.0004547600000000, 0.0021453900000000 ] - [ 0.0000830700000000, 0.0001591300000000, 0.0003945000000000 ] - [ 0.0001490300000000, 0.0003991400000000, 0.0004141200000000 ] - [ -0.0000951000000000, 0.0003711000000000, 0.0000093700000000 ] - [ -0.0008206000000000, -0.0003000100000000, -0.0005827800000000 ] - [ -0.0004538900000000, 0.0003457400000000, -0.0006551400000000 ] - [ 0.0000922100000000, 0.0002203800000000, -0.0024392800000000 ] - [ -0.0001590300000000, 0.0000876200000000, 0.0005002800000000 ] - [ -0.0040940400000000, 0.0000430100000000, -0.0003043400000000 ] - [ -0.0003718600000000, 0.0000602900000000, -0.0005744200000000 ] - [ -0.0002690200000000, 0.0002698800000000, -0.0011834100000000 ] - [ 0.0001715000000000, -0.0000738800000000, -0.0008300600000000 ] - [ -0.0009256200000000, -0.0004067100000000, 0.0004053300000000 ] - [ -0.0000899400000000, 0.0003445800000000, 0.0008539000000000 ] - [ -0.0015634500000000, -0.0004456300000000, -0.0018809000000000 ] - [ -0.0003972200000000, 0.0000865000000000, -0.0007778900000000 ] - [ -0.0167234200000000, 0.0030663000000000, -0.0003893500000000 ] - [ -0.0002141100000000, 0.0000180600000000, 0.0007014900000000 ] - [ 0.0014201300000000, 0.0000322600000000, 0.0000284800000000 ] - [ 0.0005725000000000, -0.0000538300000000, 0.0003636400000000 ] - [ -0.0015651500000000, -0.0001462200000000, -0.0004135500000000 ] - [ -0.0000905100000000, 0.0000693600000000, -0.0006803800000000 ] - [ 0.0893613500000000, -0.0321942100000000, 0.1121126400000000 ] - [ -0.0001314300000000, 0.0002102500000000, 0.0003981800000000 ] - [ -0.0003579300000000, -0.0004341300000000, -0.0000947000000000 ] - [ -0.0001787200000000, -0.0001079500000000, -0.0003772600000000 ] - [ 0.0002950400000000, 0.0003663400000000, -0.0001112100000000 ] - [ 0.0002967500000000, 0.0002221100000000, -0.0001985400000000 ] - [ 0.0003146200000000, -0.0002707500000000, 0.0001636100000000 ] - [ 0.0001813700000000, -0.0001296600000000, 0.0003354500000000 ] - [ -0.0001292400000000, 0.0004044100000000, 0.0003584400000000 ] - [ 0.0001724600000000, -0.0001097400000000, -0.0003535800000000 ] - [ 0.0002503500000000, 0.0001957700000000, 0.0002561200000000 ] - [ 0.0002503900000000, 0.0002190500000000, 0.0002238000000000 ] - [ 0.0062125400000000, 0.0012198300000000, 0.0050600800000000 ] - [ -0.0000457400000000, -0.0000919700000000, 0.0004759400000000 ] - [ -0.0003554700000000, 0.0002902400000000, -0.0001665200000000 ] - [ -0.0002015300000000, 0.0002045800000000, -0.0003300800000000 ] - [ -0.0778170300000000, 0.0403736400000000, -0.1140955600000000 ] - [ -0.0000954200000000, -0.0007233800000000, 0.0001048800000000 ] - [ 0.0008330300000000, 0.0002167400000000, -0.0011196000000000 ] - [ 0.0000371500000000, 0.0004217200000000, -0.0002400800000000 ] - [ -0.0000785100000000, -0.0008146400000000, -0.0002897200000000 ] - [ -0.0003596500000000, -0.0009497200000000, 0.0001266900000000 ] - [ 0.0001824600000000, 0.0008685000000000, 0.0004470200000000 ] - [ 0.0000593800000000, 0.0003141300000000, 0.0003293500000000 ] - [ -0.0002660100000000, 0.0002383300000000, -0.0007972300000000 ] - [ 0.0000138100000000, 0.0003402600000000, -0.0001633900000000 ] - [ 0.0000860400000000, -0.0004563700000000, 0.0003470700000000 ] - [ 0.0001848500000000, -0.0007593100000000, 0.0004485900000000 ] - [ -0.0036382800000000, 0.0055803200000000, -0.0022134000000000 ] - [ -0.0001606500000000, 0.0002438700000000, 0.0001739900000000 ] - [ 0.0008576400000000, 0.0000771900000000, -0.0010365500000000 ] - [ -0.0000022800000000, -0.0006815800000000, -0.0002004400000000 ] - [ 0.0000071400000000, -0.0006175800000000, -0.0008875900000000 ] - [ -0.0004625400000000, -0.0001130000000000, -0.0004757400000000 ] - [ 0.0038753000000000, -0.0007940600000000, -0.0030150700000000 ] - [ -0.0004828400000000, -0.0000379300000000, 0.0004933200000000 ] - [ 0.0001226700000000, 0.0000648700000000, 0.0007987400000000 ] - [ 0.0004242700000000, -0.0001454500000000, 0.0007830600000000 ] - [ 0.0011967300000000, 0.0001014200000000, -0.0008970800000000 ] - [ 0.0006819400000000, -0.0000998600000000, -0.0005379700000000 ] - [ -0.0023508300000000, 0.0035618400000000, 0.0058240700000000 ] - [ -0.0001775300000000, -0.0001139900000000, 0.0008223300000000 ] - [ 0.0021911900000000, 0.0002791300000000, -0.0010475600000000 ] - [ -0.0000736800000000, -0.0000936200000000, -0.0007881600000000 ] - [ 0.0002506900000000, -0.0000618400000000, -0.0005122500000000 ] - [ 0.0001000700000000, -0.0000603000000000, -0.0004920800000000 ] - [ 0.0005395600000000, 0.0004168900000000, 0.0009868700000000 ] - [ 0.0003954400000000, -0.0004252100000000, 0.0007971700000000 ] - [ -0.0005434800000000, 0.0000553200000000, 0.0021926200000000 ] - [ 0.0003365000000000, -0.0001284100000000, -0.0002827600000000 ] - [ 0.0023334000000000, 0.0003218800000000, 0.0006755200000000 ] - [ 0.0004874700000000, -0.0001492200000000, 0.0003511800000000 ] - [ 0.0000821000000000, -0.0003255600000000, 0.0006084500000000 ] - [ -0.0003097200000000, 0.0000659100000000, 0.0004484100000000 ] - [ -0.0002103500000000, 0.0010575300000000, -0.0005299000000000 ] - [ -0.0005066000000000, -0.0003750500000000, -0.0005979300000000 ] - [ -0.0001886000000000, 0.0001413300000000, 0.0008254600000000 ] - [ -0.0003718000000000, -0.0000922600000000, 0.0001582200000000 ] - [ 0.0049872900000000, 0.0004803900000000, 0.0011712400000000 ] - [ -0.0003307700000000, -0.0000361200000000, -0.0001645000000000 ] - [ -0.0000105400000000, -0.0009318400000000, 0.0008074400000000 ] - [ 0.0002435300000000, 0.0001587500000000, 0.0000993300000000 ] - [ 0.0014777600000000, 0.0000786600000000, 0.0003191500000000 ] - [ 0.0006512700000000, -0.0000996400000000, 0.0001212800000000 ] - [ 0.0004924000000000, 0.0002096000000000, 0.0005601000000000 ] - [ -0.0002509900000000, -0.0001151800000000, 0.0005131900000000 ] - [ -0.0010666000000000, -0.0101257400000000, 0.0080496300000000 ] - [ -0.0004564400000000, -0.0001236000000000, -0.0005414800000000 ] - [ -0.0003012100000000, 0.0000527400000000, -0.0004452600000000 ] - [ 0.0001668200000000, -0.0000708100000000, -0.0004157000000000 ] - [ 0.0017754300000000, -0.0010229200000000, -0.0001500000000000 ] - [ 0.0005564400000000, 0.0000141300000000, 0.0003079100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0016638700000000, 0.0000714000000000, -0.0003363600000000 ] - [ -0.0002984500000000, 0.0004849400000000, 0.0001369600000000 ] - [ -0.0002788400000000, 0.0002652400000000, -0.0003024600000000 ] - [ -0.0006405600000000, 0.0000165200000000, 0.0007699700000000 ] - [ 0.0001474800000000, 0.0012064900000000, -0.0012088500000000 ] - [ 0.0003581300000000, 0.0004561300000000, 0.0000728100000000 ] - [ 0.0001305100000000, -0.0005676500000000, -0.0000357900000000 ] - [ 0.0003075100000000, 0.0001106100000000, 0.0000152400000000 ] - [ 0.0008169000000000, -0.0018769300000000, 0.0001255600000000 ] - [ 0.0003100900000000, 0.0001838400000000, -0.0000891700000000 ] - [ 0.0002926400000000, 0.0000523700000000, -0.0002327000000000 ] - [ 0.0002616200000000, 0.0003806000000000, 0.0001369700000000 ] - [ -0.0003910300000000, 0.0001733200000000, -0.0000709700000000 ] - [ 0.0001336000000000, -0.0003205100000000, 0.0005064600000000 ] - [ 0.0016211100000000, -0.0003987100000000, -0.0020853700000000 ] - [ -0.0003094100000000, 0.0005088700000000, -0.0000268900000000 ] - [ -0.0014275000000000, 0.0041618200000000, -0.0019360000000000 ] - [ -0.0000470200000000, 0.0007924900000000, 0.0001988100000000 ] - [ 0.0000096400000000, -0.0000654600000000, -0.0002821700000000 ] - [ -0.0002123800000000, 0.0001354200000000, 0.0000269600000000 ] - [ 0.0013475100000000, -0.0010061000000000, -0.0013526400000000 ] - [ 0.0001389800000000, 0.0003289700000000, -0.0000380200000000 ] - [ -0.0001008000000000, -0.0002793800000000, -0.0005404400000000 ] - [ 0.0001410800000000, 0.0002449500000000, 0.0000653800000000 ] - [ 0.0095003800000000, -0.0149374800000000, 0.0156101000000000 ] - [ 0.0001238200000000, 0.0006780800000000, -0.0005211800000000 ] - [ -0.0016577400000000, -0.0006543700000000, 0.0019220500000000 ] - [ 0.0002045200000000, 0.0005155000000000, 0.0003328100000000 ] - [ 0.0000415400000000, 0.0003936300000000, 0.0008024600000000 ] - [ -0.0001655000000000, 0.0006563800000000, -0.0000839500000000 ] - [ -0.0001596700000000, -0.0003325800000000, 0.0004202000000000 ] - [ -0.0002982300000000, 0.0003753600000000, -0.0007660100000000 ] - [ 0.0004074300000000, 0.0002379800000000, -0.0013685900000000 ] - [ -0.0002251600000000, 0.0001254800000000, 0.0005078300000000 ] - [ -0.0026319800000000, -0.0001053600000000, 0.0000497600000000 ] - [ -0.0002242700000000, 0.0001737800000000, -0.0005303600000000 ] - [ 0.0001589500000000, 0.0000187000000000, -0.0005945500000000 ] - [ 0.0003859700000000, -0.0000150100000000, -0.0005550200000000 ] - [ 0.0017802800000000, -0.0002643400000000, 0.0024625200000000 ] - [ -0.0001451500000000, 0.0002604200000000, 0.0005419100000000 ] - [ -0.0007659400000000, 0.0005415000000000, -0.0030209600000000 ] - [ -0.0003261800000000, 0.0001186400000000, -0.0007744400000000 ] - [ -0.0123246200000000, -0.0008102200000000, 0.0051629800000000 ] - [ -0.0002457700000000, 0.0002395800000000, 0.0007843900000000 ] - [ 0.0004406600000000, 0.0000336900000000, 0.0005146400000000 ] - [ 0.0002137400000000, 0.0000032000000000, 0.0006276700000000 ] - [ -0.0005648000000000, -0.0001863200000000, -0.0000167100000000 ] - [ 0.0004502800000000, 0.0001054900000000, -0.0008401100000000 ] - [ 0.0327020300000000, -0.0769120000000000, 0.0566406100000000 ] - [ -0.0002077300000000, 0.0003266900000000, 0.0003014400000000 ] - [ -0.0004312300000000, -0.0004624300000000, -0.0000652700000000 ] - [ -0.0001064800000000, -0.0000674900000000, -0.0004765200000000 ] - [ 0.0002194400000000, 0.0004180500000000, -0.0000591000000000 ] - [ 0.0003656600000000, 0.0004192400000000, -0.0003740500000000 ] - [ 0.0002686800000000, -0.0002615300000000, 0.0001980800000000 ] - [ 0.0001280800000000, -0.0000801100000000, 0.0004042600000000 ] - [ -0.0004065900000000, 0.0000433300000000, 0.0003543000000000 ] - [ 0.0001083700000000, 0.0000113700000000, -0.0004795600000000 ] - [ 0.0002171800000000, 0.0001856000000000, 0.0002974800000000 ] - [ 0.0001936100000000, 0.0001850600000000, 0.0002770400000000 ] - [ 0.0012684300000000, 0.0109223300000000, 0.0031677900000000 ] - [ -0.0000903000000000, 0.0000684900000000, 0.0005023600000000 ] - [ -0.0002881500000000, 0.0002237800000000, -0.0003036200000000 ] - [ -0.0002024200000000, 0.0002596500000000, -0.0003185800000000 ] - [ -0.0482737800000000, 0.0676127300000000, -0.0810425200000000 ] - [ -0.0000572900000000, -0.0010704000000000, 0.0001071900000000 ] - [ 0.0004906200000000, 0.0006108300000000, -0.0008715400000000 ] - [ -0.0001050600000000, 0.0001883700000000, -0.0001285700000000 ] - [ 0.0000176700000000, -0.0008049000000000, -0.0004766600000000 ] - [ -0.0002355600000000, -0.0012109300000000, 0.0004065500000000 ] - [ 0.0000949200000000, 0.0010740400000000, 0.0001454300000000 ] - [ 0.0000617500000000, 0.0001988200000000, 0.0003205500000000 ] - [ 0.0002383800000000, 0.0006202200000000, -0.0010714500000000 ] - [ 0.0000543000000000, 0.0001018000000000, -0.0001154400000000 ] - [ 0.0000171500000000, -0.0006487700000000, 0.0000317600000000 ] - [ 0.0001655000000000, -0.0006903300000000, 0.0004490100000000 ] - [ -0.0013392500000000, 0.0024487100000000, -0.0029457600000000 ] - [ 0.0000042000000000, -0.0001324300000000, 0.0003555700000000 ] - [ 0.0003598900000000, 0.0002565800000000, -0.0008466000000000 ] - [ -0.0000391100000000, -0.0009225300000000, -0.0001349100000000 ] - [ 0.0035512000000000, 0.0047689100000000, 0.0040493000000000 ] - [ -0.0004487400000000, -0.0002074700000000, -0.0004411100000000 ] - [ 0.0026241800000000, 0.0008001400000000, -0.0033541300000000 ] - [ -0.0005214400000000, -0.0002915400000000, 0.0005023300000000 ] - [ 0.0003277300000000, 0.0000300800000000, 0.0004617600000000 ] - [ 0.0005345400000000, -0.0001790600000000, 0.0006847200000000 ] - [ 0.0008014200000000, 0.0001302000000000, -0.0011469600000000 ] - [ 0.0004723800000000, -0.0001377300000000, -0.0003489600000000 ] - [ -0.0016997400000000, 0.0031329800000000, 0.0040261600000000 ] - [ -0.0001456100000000, -0.0002309500000000, 0.0008646200000000 ] - [ 0.0008960600000000, 0.0003818300000000, -0.0016236100000000 ] - [ -0.0001402800000000, -0.0002403500000000, -0.0007965000000000 ] - [ 0.0002293600000000, -0.0000972900000000, -0.0009291400000000 ] - [ 0.0000326100000000, -0.0000970600000000, -0.0005969100000000 ] - [ -0.0001268700000000, 0.0001877400000000, -0.0003175600000000 ] - [ 0.0003444000000000, -0.0003803000000000, 0.0009640900000000 ] - [ -0.0002949100000000, 0.0002111000000000, 0.0016509300000000 ] - [ 0.0003825200000000, -0.0002637200000000, -0.0003190900000000 ] - [ 0.0014106800000000, 0.0004402300000000, 0.0008782600000000 ] - [ 0.0004091900000000, -0.0003064000000000, 0.0003051800000000 ] - [ -0.0003207900000000, -0.0000009800000000, 0.0004733200000000 ] - [ -0.0005620800000000, -0.0001233600000000, 0.0002371400000000 ] - [ -0.0025354200000000, -0.0014943000000000, -0.0007789300000000 ] - [ -0.0001198800000000, -0.0005826300000000, -0.0004105300000000 ] - [ -0.0007738800000000, 0.0000336200000000, 0.0010305700000000 ] - [ -0.0003669500000000, -0.0001408000000000, 0.0001695900000000 ] - [ 0.0053954200000000, 0.0003497900000000, 0.0003866400000000 ] - [ -0.0003976500000000, -0.0001670200000000, -0.0001892300000000 ] - [ 0.0004483700000000, 0.0000579900000000, -0.0000326500000000 ] - [ 0.0003165400000000, -0.0001558200000000, -0.0002562400000000 ] - [ -0.0001145300000000, 0.0002286800000000, -0.0000711100000000 ] - [ 0.0005169600000000, -0.0000948100000000, 0.0001102500000000 ] - [ 0.0007167100000000, 0.0000236400000000, 0.0011309300000000 ] - [ -0.0003262300000000, -0.0002472200000000, 0.0005405900000000 ] - [ 0.0079709400000000, 0.0010884800000000, 0.0054833900000000 ] - [ -0.0003747900000000, -0.0003911200000000, -0.0005475500000000 ] - [ 0.0001513100000000, 0.0000096400000000, -0.0002228100000000 ] - [ 0.0004050100000000, -0.0001425100000000, -0.0004888700000000 ] - [ 0.0013772900000000, -0.0006347100000000, -0.0000776100000000 ] - [ 0.0001425500000000, -0.0004107100000000, 0.0005657200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010229400000000, 0.0002736300000000, 0.0004844900000000 ] - [ -0.0003145800000000, -0.0001524100000000, 0.0000050900000000 ] - [ -0.0003339400000000, -0.0005976900000000, 0.0001653900000000 ] - [ 0.0000230700000000, -0.0003513400000000, -0.0009043400000000 ] - [ 0.0004624800000000, -0.0008630300000000, 0.0010700800000000 ] - [ 0.0002548500000000, -0.0001240900000000, -0.0002035300000000 ] - [ 0.0004816900000000, 0.0002352200000000, 0.0001609400000000 ] - [ 0.0003050700000000, -0.0004427700000000, 0.0001130200000000 ] - [ -0.0002033100000000, 0.0015385000000000, -0.0002783600000000 ] - [ 0.0003024400000000, -0.0005144500000000, -0.0000536400000000 ] - [ 0.0003200400000000, 0.0002765300000000, 0.0003723500000000 ] - [ 0.0003514000000000, -0.0000478100000000, 0.0000031200000000 ] - [ -0.0002222300000000, -0.0005043700000000, 0.0002013800000000 ] - [ -0.0007420500000000, -0.0000181100000000, -0.0003759800000000 ] - [ -0.0022139500000000, 0.0007578900000000, 0.0019553400000000 ] - [ -0.0003041900000000, -0.0001747100000000, -0.0000999700000000 ] - [ 0.0011656500000000, -0.0042062600000000, 0.0020978100000000 ] - [ -0.0002405200000000, -0.0007875800000000, -0.0000729800000000 ] - [ -0.0003007900000000, 0.0000693300000000, 0.0001609200000000 ] - [ -0.0000750000000000, -0.0001350300000000, -0.0001497500000000 ] - [ -0.0010496100000000, 0.0009948200000000, 0.0012312800000000 ] - [ 0.0001489500000000, -0.0003267300000000, -0.0000908300000000 ] - [ 0.0003846500000000, 0.0002774300000000, 0.0006634100000000 ] - [ 0.0001457500000000, -0.0002458600000000, 0.0000617000000000 ] - [ -0.0092850100000000, 0.0146959400000000, -0.0164253200000000 ] - [ 0.0001889600000000, -0.0006778100000000, -0.0002073300000000 ] - [ 0.0019645900000000, 0.0006540700000000, -0.0011890800000000 ] - [ 0.0001056600000000, -0.0005149900000000, 0.0004000000000000 ] - [ -0.0003516600000000, -0.0003949900000000, -0.0000819900000000 ] - [ -0.0001462400000000, -0.0006533800000000, 0.0008117100000000 ] - [ -0.0001561400000000, 0.0003321500000000, -0.0011592200000000 ] - [ -0.0000140100000000, -0.0003744600000000, 0.0000321700000000 ] - [ -0.0008656900000000, -0.0002393400000000, 0.0025016400000000 ] - [ -0.0002433200000000, -0.0001246000000000, 0.0006540200000000 ] - [ 0.0021397300000000, 0.0001024700000000, -0.0012008900000000 ] - [ -0.0002462600000000, -0.0001738700000000, -0.0006318900000000 ] - [ 0.0003089400000000, -0.0000106900000000, -0.0005857600000000 ] - [ 0.0000850100000000, 0.0000140800000000, -0.0006070800000000 ] - [ -0.0013296600000000, 0.0002650000000000, -0.0013137000000000 ] - [ 0.0006116700000000, -0.0002599600000000, 0.0006199800000000 ] - [ 0.0001395600000000, -0.0005443200000000, 0.0015693900000000 ] - [ -0.0002884400000000, -0.0001174700000000, -0.0006577100000000 ] - [ 0.0116191800000000, 0.0007934800000000, -0.0036480500000000 ] - [ -0.0003691600000000, -0.0002404200000000, 0.0006474800000000 ] - [ 0.0001851100000000, -0.0000324400000000, 0.0009049700000000 ] - [ 0.0003995800000000, -0.0000041700000000, 0.0008035500000000 ] - [ 0.0011737700000000, 0.0001875600000000, -0.0014160000000000 ] - [ 0.0001655300000000, -0.0001056200000000, -0.0005926300000000 ] - [ -0.0334563900000000, 0.0754182500000000, -0.0565230900000000 ] - [ -0.0001076500000000, -0.0000072500000000, 0.0004509100000000 ] - [ 0.0001139200000000, 0.0001415000000000, -0.0006858500000000 ] - [ -0.0002095000000000, -0.0002513000000000, -0.0002754600000000 ] - [ 0.0000977000000000, -0.0000992800000000, -0.0006933800000000 ] - [ -0.0000481200000000, -0.0000983400000000, -0.0003783300000000 ] - [ 0.0000482900000000, -0.0000585400000000, 0.0005515600000000 ] - [ 0.0001877600000000, -0.0002392900000000, 0.0003476700000000 ] - [ 0.0007262800000000, -0.0003588800000000, -0.0011066700000000 ] - [ 0.0002073700000000, -0.0003302600000000, -0.0002730300000000 ] - [ 0.0000998200000000, 0.0001350100000000, 0.0004525400000000 ] - [ 0.0001222900000000, 0.0001342600000000, 0.0004743300000000 ] - [ -0.0015573700000000, -0.0110070700000000, -0.0023695000000000 ] - [ -0.0002248700000000, -0.0003888900000000, 0.0002499000000000 ] - [ -0.0000292400000000, 0.0000957100000000, -0.0004486900000000 ] - [ -0.0001134500000000, 0.0000599900000000, -0.0004332000000000 ] - [ 0.0485551400000000, -0.0672925500000000, 0.0818798400000000 ] - [ -0.0000407600000000, -0.0000237300000000, 0.0002377800000000 ] - [ -0.0005865300000000, 0.0004846200000000, 0.0005239600000000 ] - [ 0.0000083300000000, 0.0009039900000000, -0.0002191200000000 ] - [ 0.0000787200000000, -0.0002905900000000, 0.0001310500000000 ] - [ 0.0003306100000000, 0.0001125200000000, -0.0007510600000000 ] - [ 0.0000040100000000, 0.0000209000000000, 0.0002087800000000 ] - [ 0.0000356200000000, 0.0008954300000000, 0.0000298400000000 ] - [ -0.0001462700000000, 0.0004723900000000, 0.0007310700000000 ] - [ 0.0000435000000000, 0.0009906800000000, -0.0002301600000000 ] - [ 0.0000806600000000, -0.0004430900000000, 0.0003182500000000 ] - [ -0.0000666200000000, -0.0004036700000000, -0.0001006700000000 ] - [ 0.0012576200000000, -0.0011223600000000, 0.0033063400000000 ] - [ -0.0001026900000000, 0.0012292200000000, -0.0000092800000000 ] - [ -0.0004527900000000, -0.0013478800000000, 0.0004941500000000 ] - [ -0.0000579800000000, -0.0001729400000000, -0.0002148200000000 ] - [ -0.0045120600000000, -0.0047217300000000, -0.0050660100000000 ] - [ -0.0005292400000000, 0.0002065700000000, -0.0005780800000000 ] - [ -0.0035890600000000, -0.0007869800000000, 0.0043396700000000 ] - [ -0.0004551100000000, 0.0002917600000000, 0.0005152300000000 ] - [ 0.0006488100000000, -0.0000285700000000, 0.0005641600000000 ] - [ 0.0004434800000000, 0.0001788900000000, 0.0003353000000000 ] - [ 0.0001790400000000, -0.0001299300000000, 0.0001307600000000 ] - [ 0.0005047900000000, 0.0001381900000000, -0.0006685600000000 ] - [ 0.0014134100000000, -0.0030940100000000, -0.0024488500000000 ] - [ -0.0001289300000000, 0.0002301200000000, 0.0006882300000000 ] - [ -0.0011612700000000, -0.0003780800000000, 0.0000598500000000 ] - [ -0.0001338900000000, 0.0002401400000000, -0.0007577600000000 ] - [ 0.0000445500000000, 0.0000974300000000, -0.0006130400000000 ] - [ 0.0002408500000000, 0.0000977200000000, -0.0009547100000000 ] - [ 0.0004070300000000, -0.0001844000000000, 0.0018797100000000 ] - [ -0.0000682400000000, 0.0003794100000000, 0.0005904800000000 ] - [ 0.0011029000000000, -0.0002131900000000, -0.0023135200000000 ] - [ 0.0004360600000000, 0.0002622400000000, -0.0003655200000000 ] - [ -0.0005811300000000, -0.0004375100000000, -0.0001941700000000 ] - [ 0.0004082000000000, 0.0003059900000000, 0.0003788400000000 ] - [ -0.0004914800000000, -0.0000140800000000, 0.0002190900000000 ] - [ -0.0002570300000000, 0.0001238500000000, 0.0004468900000000 ] - [ 0.0017405700000000, 0.0015072000000000, 0.0000915900000000 ] - [ -0.0006964300000000, 0.0005795600000000, -0.0002748700000000 ] - [ 0.0000434100000000, -0.0000330300000000, -0.0007329800000000 ] - [ -0.0003618400000000, 0.0001400100000000, 0.0001185200000000 ] - [ -0.0060686900000000, -0.0003609200000000, -0.0006820500000000 ] - [ -0.0003299900000000, 0.0001670900000000, -0.0000985200000000 ] - [ 0.0002726200000000, -0.0000717500000000, -0.0002442600000000 ] - [ 0.0004117400000000, 0.0001550300000000, -0.0000328500000000 ] - [ 0.0008550100000000, -0.0002309000000000, 0.0003601500000000 ] - [ 0.0002124400000000, 0.0000951200000000, 0.0001771600000000 ] - [ -0.0013909000000000, -0.0000244800000000, -0.0001184700000000 ] - [ -0.0003570500000000, 0.0002459600000000, 0.0004668800000000 ] - [ -0.0085507900000000, -0.0009599500000000, -0.0064025400000000 ] - [ -0.0003082800000000, 0.0003912300000000, -0.0004601200000000 ] - [ 0.0005263600000000, -0.0000113100000000, -0.0007823000000000 ] - [ 0.0002792700000000, 0.0001428000000000, -0.0005183000000000 ] - [ -0.0006964200000000, 0.0006295200000000, 0.0010823900000000 ] - [ 0.0005393800000000, 0.0004091200000000, 0.0004417500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0021165500000000, 0.0000013200000000, -0.0006746500000000 ] - [ -0.0002420700000000, 0.0000421400000000, -0.0000354200000000 ] - [ -0.0004665400000000, -0.0005067400000000, -0.0000564400000000 ] - [ -0.0010605200000000, 0.0003021600000000, -0.0004367000000000 ] - [ 0.0004087000000000, -0.0015985700000000, 0.0018559700000000 ] - [ 0.0002852000000000, 0.0001852000000000, -0.0000354600000000 ] - [ 0.0003158800000000, 0.0001069900000000, 0.0006183600000000 ] - [ 0.0003360400000000, -0.0003437000000000, 0.0001586500000000 ] - [ 0.0010979100000000, 0.0018988700000000, 0.0024304600000000 ] - [ 0.0002701000000000, -0.0004437800000000, -0.0000265400000000 ] - [ 0.0003725800000000, 0.0001406300000000, 0.0005669700000000 ] - [ 0.0003419500000000, 0.0000818600000000, 0.0001894700000000 ] - [ -0.0001417400000000, -0.0005214200000000, -0.0000839400000000 ] - [ 0.0003799100000000, 0.0003027200000000, -0.0003698900000000 ] - [ -0.0042488000000000, -0.0010946600000000, 0.0024585900000000 ] - [ -0.0003720100000000, 0.0000015000000000, -0.0001115300000000 ] - [ -0.0001095600000000, -0.0029172100000000, -0.0010092900000000 ] - [ -0.0003178700000000, 0.0002403400000000, -0.0002787300000000 ] - [ -0.0000379800000000, -0.0000714600000000, -0.0000387700000000 ] - [ -0.0000356700000000, -0.0000466800000000, -0.0001342700000000 ] - [ -0.0022331200000000, -0.0005705900000000, 0.0026465400000000 ] - [ 0.0001483600000000, -0.0001310000000000, -0.0000713700000000 ] - [ 0.0004709600000000, 0.0001595100000000, 0.0011359800000000 ] - [ 0.0001496300000000, -0.0001369900000000, 0.0001129400000000 ] - [ 0.0106723700000000, 0.0135914200000000, 0.0246655600000000 ] - [ 0.0001429400000000, -0.0004414800000000, -0.0002518500000000 ] - [ 0.0020268400000000, 0.0005770600000000, -0.0013850000000000 ] - [ 0.0001562100000000, -0.0003255100000000, 0.0002357900000000 ] - [ 0.0000028700000000, 0.0012866300000000, 0.0020357600000000 ] - [ -0.0001847500000000, -0.0007997200000000, 0.0012059900000000 ] - [ 0.0000976400000000, 0.0004766300000000, -0.0002510100000000 ] - [ 0.0001537200000000, -0.0005109200000000, 0.0000524700000000 ] - [ -0.0013876700000000, 0.0000672400000000, 0.0048266400000000 ] - [ -0.0003057300000000, -0.0000996700000000, 0.0008097100000000 ] - [ 0.0039153300000000, -0.0002482500000000, -0.0027161600000000 ] - [ -0.0002046900000000, -0.0000818900000000, -0.0007201300000000 ] - [ 0.0005477800000000, -0.0004445700000000, 0.0013738200000000 ] - [ 0.0002289500000000, 0.0001498300000000, -0.0000229300000000 ] - [ -0.0001274300000000, 0.0005080000000000, -0.0011295100000000 ] - [ 0.0005683100000000, -0.0004265100000000, -0.0000456700000000 ] - [ 0.0008135300000000, -0.0000385000000000, 0.0024715900000000 ] - [ -0.0002647300000000, -0.0001158700000000, -0.0005367600000000 ] - [ 0.0197220000000000, 0.0017719400000000, -0.0113470500000000 ] - [ -0.0003904800000000, -0.0001131800000000, 0.0005753500000000 ] - [ -0.0005619400000000, -0.0000970800000000, 0.0023813800000000 ] - [ 0.0000397600000000, 0.0000458900000000, 0.0013649800000000 ] - [ 0.0008840200000000, 0.0001344500000000, -0.0013352100000000 ] - [ 0.0005985000000000, -0.0001485700000000, -0.0008866200000000 ] - [ -0.1194108500000000, 0.0604285700000000, -0.2590541400000000 ] - [ -0.0001798700000000, 0.0000861700000000, 0.0003351700000000 ] - [ 0.0001176500000000, 0.0001469200000000, -0.0006058800000000 ] - [ -0.0001588900000000, -0.0002592700000000, -0.0003062300000000 ] - [ -0.0000165100000000, 0.0001593700000000, -0.0006852500000000 ] - [ -0.0001050800000000, -0.0001553000000000, -0.0006875200000000 ] - [ -0.0000512900000000, 0.0000154100000000, 0.0008295400000000 ] - [ 0.0001175400000000, -0.0001874100000000, 0.0004656700000000 ] - [ -0.0005750400000000, 0.0005690500000000, -0.0010506600000000 ] - [ 0.0001353100000000, -0.0002618200000000, -0.0004200100000000 ] - [ 0.0000077400000000, 0.0000617100000000, 0.0006519000000000 ] - [ 0.0000397100000000, 0.0000828300000000, 0.0006515900000000 ] - [ -0.0047757000000000, -0.0029412700000000, -0.0100752500000000 ] - [ -0.0002559400000000, -0.0002842500000000, 0.0001897300000000 ] - [ 0.0000469000000000, 0.0000886300000000, -0.0003749600000000 ] - [ -0.0001127300000000, 0.0001031900000000, -0.0004083900000000 ] - [ 0.1217564100000000, -0.0720001900000000, 0.2436529300000000 ] - [ -0.0000012800000000, -0.0002857900000000, 0.0002752800000000 ] - [ -0.0006740900000000, 0.0006276800000000, 0.0007071500000000 ] - [ -0.0000924100000000, 0.0008389400000000, -0.0001052300000000 ] - [ 0.0001587100000000, -0.0008783600000000, -0.0001590300000000 ] - [ 0.0005158100000000, 0.0004805900000000, -0.0008527000000000 ] - [ -0.0000532700000000, 0.0000426300000000, -0.0003140600000000 ] - [ 0.0000556000000000, 0.0008793700000000, -0.0000746500000000 ] - [ 0.0007750600000000, -0.0012955200000000, -0.0014363600000000 ] - [ 0.0000916000000000, 0.0009495900000000, -0.0002081300000000 ] - [ 0.0001179600000000, -0.0006506100000000, -0.0001088400000000 ] - [ -0.0001156100000000, -0.0002317000000000, -0.0003030400000000 ] - [ 0.0020621600000000, -0.0073803900000000, 0.0057433100000000 ] - [ -0.0000149600000000, 0.0010403000000000, 0.0002046000000000 ] - [ -0.0006255300000000, -0.0013530700000000, 0.0007018300000000 ] - [ -0.0000874500000000, -0.0003417600000000, -0.0001506400000000 ] - [ -0.0038080500000000, -0.0027085500000000, -0.0047102300000000 ] - [ -0.0005236100000000, 0.0001717700000000, -0.0006021800000000 ] - [ -0.0038027300000000, -0.0009824500000000, 0.0080384000000000 ] - [ -0.0004890500000000, 0.0001589600000000, 0.0006063800000000 ] - [ 0.0003815600000000, -0.0003413300000000, -0.0006722800000000 ] - [ 0.0004771200000000, 0.0002563300000000, -0.0000263500000000 ] - [ 0.0001977000000000, -0.0002302000000000, -0.0001131600000000 ] - [ 0.0003093200000000, 0.0002014400000000, -0.0004538300000000 ] - [ 0.0004115100000000, -0.0009029500000000, -0.0036698400000000 ] - [ -0.0001064600000000, 0.0001727200000000, 0.0006387800000000 ] - [ -0.0015092800000000, -0.0002663100000000, 0.0012615600000000 ] - [ -0.0001525800000000, 0.0001337200000000, -0.0006536400000000 ] - [ 0.0001964700000000, -0.0002566000000000, -0.0023692400000000 ] - [ 0.0002325900000000, 0.0001180900000000, -0.0013910800000000 ] - [ -0.0001490500000000, -0.0006245700000000, 0.0014751500000000 ] - [ -0.0002022000000000, 0.0006242900000000, 0.0008562200000000 ] - [ 0.0015569000000000, -0.0001357400000000, -0.0037917000000000 ] - [ 0.0004802300000000, 0.0001438900000000, -0.0004765400000000 ] - [ -0.0009208100000000, -0.0000453600000000, -0.0001302800000000 ] - [ 0.0004177200000000, 0.0001395300000000, 0.0003894200000000 ] - [ -0.0010057800000000, 0.0010626700000000, -0.0007118400000000 ] - [ -0.0004529600000000, -0.0002156800000000, 0.0001238700000000 ] - [ 0.0008331900000000, 0.0006797300000000, 0.0009694700000000 ] - [ -0.0002680100000000, 0.0003493000000000, 0.0001544600000000 ] - [ -0.0000547800000000, 0.0000162700000000, -0.0016403600000000 ] - [ -0.0003345300000000, 0.0000842200000000, 0.0000414800000000 ] - [ -0.0092355000000000, -0.0010107200000000, -0.0006540200000000 ] - [ -0.0003355800000000, 0.0000779600000000, -0.0000599700000000 ] - [ 0.0007731700000000, 0.0008995700000000, -0.0015720300000000 ] - [ 0.0005507700000000, -0.0002029100000000, -0.0005439600000000 ] - [ 0.0004305300000000, -0.0000854500000000, 0.0005178400000000 ] - [ 0.0001247400000000, 0.0000916800000000, 0.0003060300000000 ] - [ -0.0017542100000000, -0.0000854200000000, -0.0004854000000000 ] - [ -0.0004061900000000, 0.0001706400000000, 0.0004199300000000 ] - [ -0.0163805700000000, 0.0138703000000000, 0.0015178200000000 ] - [ -0.0002641900000000, 0.0001920200000000, -0.0003698700000000 ] - [ 0.0008760000000000, 0.0001501400000000, -0.0011610400000000 ] - [ 0.0005025200000000, 0.0000518800000000, -0.0007500700000000 ] - [ -0.0000430800000000, 0.0002561700000000, 0.0016193400000000 ] - [ 0.0001842300000000, 0.0001288700000000, 0.0008630400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0028081000000000, 0.0003425500000000, 0.0008122900000000 ] - [ -0.0003715500000000, 0.0002936300000000, 0.0001792200000000 ] - [ -0.0001434800000000, 0.0001818700000000, -0.0000857100000000 ] - [ 0.0004539100000000, -0.0006303100000000, 0.0003088500000000 ] - [ 0.0002034600000000, 0.0019632600000000, -0.0020222300000000 ] - [ 0.0003286800000000, 0.0001496300000000, -0.0000925100000000 ] - [ 0.0002946800000000, -0.0004467600000000, -0.0004973900000000 ] - [ 0.0002759800000000, 0.0000156500000000, -0.0000316000000000 ] - [ -0.0004937600000000, -0.0022723800000000, -0.0026087300000000 ] - [ 0.0003431600000000, 0.0001190100000000, -0.0001163200000000 ] - [ 0.0002386200000000, 0.0001894900000000, -0.0004334000000000 ] - [ 0.0002701400000000, 0.0002530500000000, -0.0000488500000000 ] - [ -0.0004745200000000, 0.0001970100000000, 0.0002130200000000 ] - [ -0.0010006700000000, -0.0006478100000000, 0.0005055400000000 ] - [ 0.0036557900000000, 0.0013975200000000, -0.0025789500000000 ] - [ -0.0002401300000000, 0.0003369300000000, -0.0000153600000000 ] - [ -0.0001763200000000, 0.0029955200000000, 0.0011300700000000 ] - [ 0.0000332600000000, -0.0002379800000000, 0.0004102700000000 ] - [ -0.0002520100000000, 0.0000714300000000, -0.0000874900000000 ] - [ -0.0002535300000000, 0.0000505800000000, 0.0000107600000000 ] - [ 0.0025671300000000, 0.0005727900000000, -0.0028049500000000 ] - [ 0.0001393200000000, 0.0001373400000000, -0.0000563400000000 ] - [ -0.0001917300000000, -0.0001652900000000, -0.0010259100000000 ] - [ 0.0001369000000000, 0.0001394600000000, 0.0000136600000000 ] - [ -0.0100473800000000, -0.0138744300000000, -0.0252433400000000 ] - [ 0.0001687500000000, 0.0004531300000000, -0.0004820200000000 ] - [ -0.0017827600000000, -0.0005884600000000, 0.0021596000000000 ] - [ 0.0001546800000000, 0.0003334300000000, 0.0004967800000000 ] - [ -0.0003143800000000, -0.0013003700000000, -0.0013229600000000 ] - [ -0.0001253900000000, 0.0008141900000000, -0.0004872500000000 ] - [ -0.0004158400000000, -0.0004863100000000, -0.0004764600000000 ] - [ -0.0004713300000000, 0.0005216400000000, -0.0007929400000000 ] - [ 0.0009440300000000, -0.0000704300000000, -0.0037191600000000 ] - [ -0.0001625000000000, 0.0001022000000000, 0.0003491600000000 ] - [ -0.0044809300000000, 0.0002535200000000, 0.0015833600000000 ] - [ -0.0002665300000000, 0.0000843400000000, -0.0004406600000000 ] - [ -0.0000854300000000, 0.0004537800000000, -0.0025667700000000 ] - [ 0.0002431900000000, -0.0001519200000000, -0.0011461200000000 ] - [ 0.0006045100000000, -0.0005154600000000, 0.0023193200000000 ] - [ -0.0001075000000000, 0.0004348900000000, 0.0012153100000000 ] - [ -0.0014524800000000, 0.0000429200000000, -0.0039817700000000 ] - [ -0.0003506700000000, 0.0001185900000000, -0.0008982000000000 ] - [ -0.0206720900000000, -0.0018569300000000, 0.0130047200000000 ] - [ -0.0002218700000000, 0.0001159900000000, 0.0008585800000000 ] - [ 0.0011993000000000, 0.0000972500000000, -0.0009745600000000 ] - [ 0.0005780700000000, -0.0000461100000000, 0.0000588100000000 ] - [ -0.0002956400000000, -0.0001383000000000, -0.0000828400000000 ] - [ 0.0000106700000000, 0.0001513600000000, -0.0005446200000000 ] - [ 0.1081097700000000, -0.0529428000000000, 0.2453175600000000 ] - [ -0.0001357200000000, 0.0002356600000000, 0.0004170200000000 ] - [ -0.0004408600000000, -0.0004735100000000, -0.0001392900000000 ] - [ -0.0001567300000000, -0.0000582400000000, -0.0004473200000000 ] - [ 0.0003356400000000, 0.0001632700000000, -0.0000587200000000 ] - [ 0.0004252000000000, 0.0004792600000000, -0.0000606000000000 ] - [ 0.0003706600000000, -0.0003381400000000, -0.0000841900000000 ] - [ 0.0001982900000000, -0.0001307700000000, 0.0002858100000000 ] - [ 0.0008946600000000, -0.0008919100000000, 0.0003192600000000 ] - [ 0.0001802000000000, -0.0000551200000000, -0.0003325800000000 ] - [ 0.0003099400000000, 0.0002588100000000, 0.0000967300000000 ] - [ 0.0002779500000000, 0.0002382700000000, 0.0000961300000000 ] - [ 0.0045402600000000, 0.0025960000000000, 0.0109241900000000 ] - [ -0.0000574800000000, -0.0000319000000000, 0.0005659000000000 ] - [ -0.0003686700000000, 0.0002337600000000, -0.0003735900000000 ] - [ -0.0002040900000000, 0.0002178200000000, -0.0003426600000000 ] - [ -0.1115148700000000, 0.0643069100000000, -0.2291379200000000 ] - [ -0.0000975600000000, -0.0008153000000000, 0.0000683400000000 ] - [ 0.0005941100000000, 0.0004621200000000, -0.0010732100000000 ] - [ -0.0000051800000000, 0.0002479300000000, -0.0002414000000000 ] - [ -0.0000633900000000, -0.0002136200000000, -0.0001931600000000 ] - [ -0.0004271400000000, -0.0015913800000000, 0.0005159200000000 ] - [ 0.0001536200000000, 0.0010634700000000, 0.0006691400000000 ] - [ 0.0000419000000000, 0.0002074900000000, 0.0004281000000000 ] - [ -0.0006875700000000, 0.0024135500000000, 0.0010989500000000 ] - [ 0.0000057600000000, 0.0001351400000000, -0.0001369100000000 ] - [ -0.0000203400000000, -0.0004401000000000, 0.0004571500000000 ] - [ 0.0002170900000000, -0.0008678300000000, 0.0006573900000000 ] - [ -0.0022449200000000, 0.0084820800000000, -0.0054821700000000 ] - [ -0.0000829000000000, 0.0000421300000000, 0.0001448900000000 ] - [ 0.0005470700000000, 0.0002770900000000, -0.0010708000000000 ] - [ -0.0000092900000000, -0.0007585900000000, -0.0001982900000000 ] - [ 0.0029093100000000, 0.0028036400000000, 0.0037803100000000 ] - [ -0.0004529500000000, -0.0001757200000000, -0.0004149300000000 ] - [ 0.0029268600000000, 0.0009865300000000, -0.0071391300000000 ] - [ -0.0004884100000000, -0.0001631800000000, 0.0004110400000000 ] - [ 0.0005933300000000, 0.0003470800000000, 0.0017063000000000 ] - [ 0.0004998100000000, -0.0002609800000000, 0.0010526700000000 ] - [ 0.0007901800000000, 0.0002346400000000, -0.0009170600000000 ] - [ 0.0006710100000000, -0.0002046300000000, -0.0005644800000000 ] - [ -0.0007410700000000, 0.0009615200000000, 0.0052812700000000 ] - [ -0.0001688400000000, -0.0001771900000000, 0.0009169400000000 ] - [ 0.0012762900000000, 0.0002730800000000, -0.0028430500000000 ] - [ -0.0001216400000000, -0.0001372700000000, -0.0009011400000000 ] - [ 0.0000784300000000, 0.0002595700000000, 0.0008377800000000 ] - [ 0.0000395300000000, -0.0001198100000000, -0.0001531900000000 ] - [ 0.0004272600000000, 0.0006353100000000, 0.0000654500000000 ] - [ 0.0004835400000000, -0.0006359300000000, 0.0006979900000000 ] - [ -0.0007599100000000, 0.0001371700000000, 0.0031582000000000 ] - [ 0.0003368800000000, -0.0001484900000000, -0.0002066900000000 ] - [ 0.0017757700000000, 0.0000495100000000, 0.0008249000000000 ] - [ 0.0003998900000000, -0.0001440300000000, 0.0002934100000000 ] - [ 0.0001992400000000, -0.0010787200000000, 0.0014121500000000 ] - [ -0.0003653000000000, 0.0002177400000000, 0.0005626200000000 ] - [ -0.0016759300000000, -0.0006875200000000, -0.0016653500000000 ] - [ -0.0005499800000000, -0.0003608600000000, -0.0008454600000000 ] - [ -0.0006890000000000, -0.0000152000000000, 0.0019577000000000 ] - [ -0.0003943700000000, -0.0000866900000000, 0.0002481000000000 ] - [ 0.0086840900000000, 0.0010324100000000, 0.0003854400000000 ] - [ -0.0003930100000000, -0.0000801700000000, -0.0002294600000000 ] - [ -0.0000551100000000, -0.0009180000000000, 0.0013099700000000 ] - [ 0.0001739500000000, 0.0002039000000000, 0.0002594300000000 ] - [ 0.0003020700000000, 0.0000886100000000, -0.0002340000000000 ] - [ 0.0006093700000000, -0.0000941700000000, -0.0000196400000000 ] - [ 0.0011029800000000, 0.0000854300000000, 0.0015106600000000 ] - [ -0.0002759400000000, -0.0001751600000000, 0.0005888400000000 ] - [ 0.0161781400000000, -0.0142542900000000, -0.0025556400000000 ] - [ -0.0004206200000000, -0.0001977100000000, -0.0006394800000000 ] - [ -0.0002049600000000, -0.0001480700000000, 0.0001617300000000 ] - [ 0.0001788300000000, -0.0000548700000000, -0.0002546100000000 ] - [ 0.0007485000000000, -0.0002705600000000, -0.0006334400000000 ] - [ 0.0005006800000000, -0.0001330900000000, 0.0001403100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0051194500000000, -0.0001260900000000, -0.0001447300000000 ] - [ -0.0003376400000000, 0.0001341000000000, 0.0001412700000000 ] - [ -0.0002210200000000, -0.0006039900000000, 0.0002021500000000 ] - [ -0.0002650200000000, 0.0008978300000000, 0.0002771100000000 ] - [ 0.0002851000000000, 0.0011709200000000, -0.0008785700000000 ] - [ 0.0004673800000000, 0.0000405200000000, -0.0002046300000000 ] - [ 0.0001070300000000, -0.0000014200000000, -0.0002279500000000 ] - [ 0.0002684300000000, -0.0001531300000000, 0.0000128400000000 ] - [ 0.0004776900000000, -0.0009849300000000, -0.0009280600000000 ] - [ 0.0003421000000000, -0.0000905700000000, -0.0001134800000000 ] - [ 0.0002398100000000, -0.0001607500000000, -0.0003079400000000 ] - [ 0.0001698300000000, 0.0003138400000000, 0.0000225400000000 ] - [ -0.0004445800000000, 0.0003130300000000, 0.0001246700000000 ] - [ -0.0009442600000000, -0.0017955700000000, 0.0005850600000000 ] - [ 0.0036661500000000, 0.0001985400000000, -0.0003224200000000 ] - [ -0.0002714600000000, 0.0001936500000000, -0.0000174300000000 ] - [ 0.0029243100000000, -0.0000744400000000, 0.0001173400000000 ] - [ -0.0000172400000000, -0.0001006700000000, 0.0002396000000000 ] - [ -0.0012002900000000, 0.0000431200000000, 0.0000831200000000 ] - [ -0.0003522200000000, -0.0000639300000000, -0.0000050400000000 ] - [ 0.0015795800000000, -0.0005474800000000, 0.0003596000000000 ] - [ 0.0002000400000000, 0.0000957400000000, -0.0000806000000000 ] - [ -0.0006438500000000, -0.0000014500000000, -0.0004463400000000 ] - [ 0.0000968600000000, -0.0000089300000000, 0.0000398900000000 ] - [ 0.0496349700000000, 0.0049999600000000, 0.0080196100000000 ] - [ 0.0003284000000000, 0.0000223800000000, -0.0002722800000000 ] - [ -0.0055452400000000, -0.0002036500000000, 0.0020942100000000 ] - [ -0.0000573800000000, -0.0000264900000000, 0.0004495900000000 ] - [ 0.0006644100000000, 0.0001417900000000, 0.0002428700000000 ] - [ 0.0001071800000000, 0.0001968500000000, 0.0000067500000000 ] - [ -0.0013043500000000, -0.0000919300000000, -0.0008149700000000 ] - [ -0.0004493200000000, 0.0001306700000000, -0.0005895800000000 ] - [ 0.0039803000000000, -0.0016432600000000, 0.0033131100000000 ] - [ -0.0000328800000000, 0.0000182400000000, 0.0005782900000000 ] - [ -0.0042160900000000, 0.0000587800000000, 0.0007172300000000 ] - [ -0.0004968600000000, 0.0000173900000000, -0.0005884700000000 ] - [ 0.0026510200000000, 0.0005076900000000, -0.0024673600000000 ] - [ 0.0007315700000000, -0.0002538700000000, -0.0009376300000000 ] - [ -0.0030402700000000, 0.0000713700000000, -0.0015943900000000 ] - [ -0.0001844000000000, 0.0002486100000000, 0.0007551500000000 ] - [ -0.0014850700000000, 0.0025329300000000, -0.0111140700000000 ] - [ -0.0003286600000000, 0.0000997000000000, -0.0007994300000000 ] - [ -0.0088256200000000, -0.0000724900000000, 0.0002934500000000 ] - [ -0.0002865500000000, -0.0001214700000000, 0.0006183900000000 ] - [ 0.0014825200000000, -0.0002907100000000, 0.0010100300000000 ] - [ 0.0005767500000000, 0.0001152400000000, 0.0004529000000000 ] - [ -0.0025752000000000, -0.0000132400000000, -0.0003220400000000 ] - [ 0.0000386000000000, -0.0000441400000000, -0.0006680200000000 ] - [ 0.0776992800000000, -0.0477257900000000, 0.1149244100000000 ] - [ -0.0001121600000000, 0.0001524500000000, 0.0004234400000000 ] - [ -0.0010355800000000, -0.0006981800000000, 0.0002569600000000 ] - [ -0.0002438500000000, -0.0001025600000000, -0.0003330500000000 ] - [ 0.0005647200000000, 0.0004435400000000, 0.0000967000000000 ] - [ 0.0002871700000000, 0.0001908700000000, -0.0002649100000000 ] - [ 0.0000239500000000, -0.0001151400000000, 0.0004786800000000 ] - [ 0.0001466200000000, -0.0001460200000000, 0.0003698600000000 ] - [ 0.0004741400000000, 0.0000325300000000, 0.0003569700000000 ] - [ 0.0001928200000000, -0.0001535600000000, -0.0003337200000000 ] - [ 0.0000225300000000, 0.0000436600000000, 0.0005422400000000 ] - [ 0.0001197900000000, 0.0001919700000000, 0.0003068300000000 ] - [ 0.0034294300000000, 0.0011367800000000, 0.0025200400000000 ] - [ -0.0000457500000000, -0.0002122700000000, 0.0004102900000000 ] - [ -0.0010598700000000, 0.0005642800000000, 0.0002071800000000 ] - [ -0.0002043000000000, 0.0001697700000000, -0.0003365900000000 ] - [ -0.1517500700000000, 0.0401105400000000, -0.1479074800000000 ] - [ -0.0001344600000000, -0.0005529300000000, 0.0000980400000000 ] - [ 0.0015867100000000, 0.0003670400000000, -0.0012431300000000 ] - [ 0.0002239300000000, 0.0005044500000000, -0.0002865600000000 ] - [ -0.0003576400000000, -0.0007587800000000, -0.0004259100000000 ] - [ -0.0003592200000000, -0.0007927700000000, 0.0000857900000000 ] - [ 0.0005399700000000, 0.0005523600000000, 0.0003754800000000 ] - [ 0.0001032000000000, 0.0004571800000000, 0.0002583900000000 ] - [ -0.0006211200000000, 0.0005013700000000, -0.0004058500000000 ] - [ -0.0000276000000000, 0.0004817600000000, -0.0001398800000000 ] - [ 0.0003349800000000, -0.0004031600000000, 0.0001859000000000 ] - [ 0.0003365700000000, -0.0006156300000000, 0.0004206000000000 ] - [ -0.0116832500000000, 0.0025266600000000, 0.0002312600000000 ] - [ -0.0003529700000000, 0.0006005800000000, 0.0000941600000000 ] - [ 0.0025429600000000, -0.0002905600000000, -0.0009973300000000 ] - [ 0.0000446000000000, -0.0005353600000000, -0.0002398100000000 ] - [ 0.0145808400000000, 0.0196278300000000, 0.0278435900000000 ] - [ -0.0005710900000000, -0.0000905200000000, -0.0005293200000000 ] - [ 0.0060095100000000, -0.0024548800000000, -0.0004767500000000 ] - [ -0.0003958400000000, 0.0001240300000000, 0.0004880300000000 ] - [ -0.0001835200000000, 0.0000660700000000, 0.0003198800000000 ] - [ 0.0003440200000000, -0.0001423800000000, 0.0006959500000000 ] - [ 0.0015965100000000, 0.0000599700000000, -0.0010270400000000 ] - [ 0.0006669000000000, -0.0000016700000000, -0.0005262200000000 ] - [ -0.0062951700000000, -0.0073967500000000, -0.0141927000000000 ] - [ -0.0002390100000000, 0.0000147600000000, 0.0007627400000000 ] - [ 0.0035593800000000, 0.0007435200000000, -0.0014608200000000 ] - [ -0.0000091100000000, -0.0000430800000000, -0.0007801400000000 ] - [ -0.0004574100000000, -0.0000821100000000, 0.0000125000000000 ] - [ -0.0000532500000000, 0.0000803900000000, -0.0004420100000000 ] - [ 0.0009299100000000, 0.0002092300000000, 0.0019717100000000 ] - [ 0.0003896500000000, -0.0002822100000000, 0.0008138000000000 ] - [ -0.0002435000000000, 0.0003670800000000, -0.0005395000000000 ] - [ 0.0003065200000000, -0.0000085700000000, -0.0003016100000000 ] - [ 0.0020625500000000, 0.0002816200000000, 0.0003792800000000 ] - [ 0.0005348300000000, -0.0000916200000000, 0.0003742900000000 ] - [ -0.0005084800000000, -0.0020459100000000, 0.0022033200000000 ] - [ -0.0005655600000000, 0.0005001900000000, 0.0004664600000000 ] - [ 0.0025393800000000, 0.0029687000000000, 0.0014565800000000 ] - [ -0.0004059000000000, -0.0002583900000000, -0.0004852100000000 ] - [ -0.0044987700000000, -0.0000342000000000, 0.0025311300000000 ] - [ -0.0004671600000000, -0.0000584700000000, 0.0001499500000000 ] - [ 0.0049483100000000, 0.0004881800000000, 0.0009866400000000 ] - [ -0.0002316400000000, 0.0000383400000000, -0.0001332100000000 ] - [ -0.0016872400000000, 0.0000949400000000, -0.0001638000000000 ] - [ -0.0000098900000000, 0.0000144400000000, 0.0000404000000000 ] - [ 0.0030040700000000, -0.0002631200000000, 0.0005478900000000 ] - [ 0.0006694700000000, 0.0000141100000000, 0.0000903800000000 ] - [ 0.0031290700000000, -0.0006738800000000, 0.0027918900000000 ] - [ -0.0002489300000000, -0.0000654500000000, 0.0004945900000000 ] - [ 0.0063435200000000, -0.0113134100000000, 0.0118592000000000 ] - [ -0.0004415500000000, 0.0000438300000000, -0.0005083700000000 ] - [ 0.0000221900000000, 0.0005511200000000, -0.0011846900000000 ] - [ 0.0002653800000000, -0.0001058700000000, -0.0004754400000000 ] - [ 0.0019203500000000, -0.0019699200000000, -0.0010340000000000 ] - [ 0.0003911100000000, 0.0000807100000000, 0.0003402800000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0051490700000000, 0.0002969400000000, 0.0003007500000000 ] - [ -0.0002741100000000, 0.0002008400000000, 0.0000008200000000 ] - [ -0.0003939200000000, 0.0002771500000000, -0.0003469300000000 ] - [ -0.0003630200000000, -0.0012350800000000, -0.0004227100000000 ] - [ 0.0003232500000000, -0.0008301600000000, 0.0007451700000000 ] - [ 0.0001431300000000, 0.0002948100000000, 0.0000777900000000 ] - [ 0.0005065800000000, -0.0003346700000000, 0.0003573000000000 ] - [ 0.0003434200000000, -0.0001763900000000, 0.0001166300000000 ] - [ 0.0001346900000000, 0.0006404900000000, 0.0007937300000000 ] - [ 0.0002689400000000, -0.0002369900000000, -0.0000289100000000 ] - [ 0.0003733500000000, 0.0004897100000000, 0.0004499400000000 ] - [ 0.0004433500000000, 0.0000194300000000, 0.0001199400000000 ] - [ -0.0001674500000000, -0.0006421600000000, 0.0000036300000000 ] - [ 0.0003433200000000, 0.0014537700000000, -0.0004571700000000 ] - [ -0.0046485400000000, 0.0000298600000000, 0.0003657500000000 ] - [ -0.0003426100000000, 0.0001431200000000, -0.0001112100000000 ] - [ -0.0032264100000000, 0.0001066700000000, 0.0000031200000000 ] - [ -0.0002696300000000, 0.0001135000000000, -0.0001121300000000 ] - [ 0.0009153100000000, -0.0000380300000000, -0.0002156100000000 ] - [ 0.0000649300000000, 0.0000645100000000, -0.0001232400000000 ] - [ -0.0012830300000000, 0.0005416300000000, -0.0004881300000000 ] - [ 0.0000867800000000, -0.0000913200000000, -0.0000526400000000 ] - [ 0.0009233000000000, -0.0000033000000000, 0.0005740500000000 ] - [ 0.0001888800000000, 0.0000101500000000, 0.0000898300000000 ] - [ -0.0493720500000000, -0.0053777400000000, -0.0087498700000000 ] - [ -0.0000168600000000, -0.0000158800000000, -0.0004596900000000 ] - [ 0.0058751900000000, 0.0001978500000000, -0.0013809800000000 ] - [ 0.0003689500000000, 0.0000324600000000, 0.0002815500000000 ] - [ -0.0009735200000000, -0.0001424400000000, 0.0004910700000000 ] - [ -0.0004172000000000, -0.0001908600000000, 0.0007248500000000 ] - [ 0.0009958600000000, 0.0000895300000000, 0.0000945300000000 ] - [ 0.0001367300000000, -0.0001274800000000, -0.0001427200000000 ] - [ -0.0043973100000000, 0.0016176100000000, -0.0020746700000000 ] - [ -0.0004367900000000, -0.0000171800000000, 0.0005834800000000 ] - [ 0.0037297100000000, -0.0000594600000000, -0.0018577000000000 ] - [ 0.0000277600000000, -0.0000157500000000, -0.0005726600000000 ] - [ -0.0021678700000000, -0.0005041400000000, 0.0012937600000000 ] - [ -0.0002549700000000, 0.0002549000000000, -0.0002219900000000 ] - [ 0.0035292600000000, -0.0000722600000000, 0.0027803500000000 ] - [ 0.0006486200000000, -0.0002493900000000, 0.0004056000000000 ] - [ 0.0008888300000000, -0.0025225700000000, 0.0096906200000000 ] - [ -0.0002847300000000, -0.0000981700000000, -0.0006330600000000 ] - [ 0.0081272200000000, 0.0000519300000000, 0.0012475600000000 ] - [ -0.0003288000000000, 0.0001240500000000, 0.0008150600000000 ] - [ -0.0008786100000000, 0.0002877900000000, 0.0004227900000000 ] - [ 0.0000317000000000, -0.0001116600000000, 0.0009819400000000 ] - [ 0.0031954900000000, 0.0000158200000000, -0.0011007200000000 ] - [ 0.0005801500000000, 0.0000436000000000, -0.0007646300000000 ] - [ -0.0769675200000000, 0.0491175200000000, -0.1180837100000000 ] - [ -0.0002048100000000, 0.0001688200000000, 0.0003273400000000 ] - [ 0.0007195600000000, 0.0003789300000000, -0.0010114000000000 ] - [ -0.0000714300000000, -0.0002158300000000, -0.0004205500000000 ] - [ -0.0002487400000000, -0.0001225900000000, -0.0008463300000000 ] - [ 0.0000304500000000, 0.0001296300000000, -0.0004873900000000 ] - [ 0.0002910400000000, -0.0002059200000000, 0.0002719500000000 ] - [ 0.0001675700000000, -0.0001721600000000, 0.0003837500000000 ] - [ -0.0001604100000000, -0.0003518900000000, -0.0011060600000000 ] - [ 0.0001223200000000, -0.0001646100000000, -0.0004194000000000 ] - [ 0.0002928800000000, 0.0002759600000000, 0.0002094300000000 ] - [ 0.0001942600000000, 0.0001281800000000, 0.0004454100000000 ] - [ -0.0037667100000000, -0.0014602100000000, -0.0017868900000000 ] - [ -0.0002704400000000, -0.0001053700000000, 0.0003424300000000 ] - [ 0.0007462200000000, -0.0002484200000000, -0.0009657000000000 ] - [ -0.0001120400000000, 0.0001507700000000, -0.0004150500000000 ] - [ 0.1501898000000000, -0.0416767300000000, 0.1517800600000000 ] - [ 0.0000361800000000, -0.0005456100000000, 0.0002470100000000 ] - [ -0.0016871200000000, 0.0007344000000000, 0.0009064700000000 ] - [ -0.0003232000000000, 0.0005836300000000, -0.0000580400000000 ] - [ 0.0004547000000000, -0.0003363200000000, 0.0000748500000000 ] - [ 0.0004529500000000, -0.0003052000000000, -0.0004322600000000 ] - [ -0.0004407600000000, 0.0005471400000000, -0.0000295200000000 ] - [ -0.0000055000000000, 0.0006339700000000, 0.0000900500000000 ] - [ 0.0007185000000000, 0.0005941900000000, 0.0000547900000000 ] - [ 0.0001248600000000, 0.0006072300000000, -0.0002062700000000 ] - [ -0.0002379400000000, -0.0006905100000000, 0.0001570100000000 ] - [ -0.0002361000000000, -0.0004792300000000, -0.0000755100000000 ] - [ 0.0115998000000000, -0.0016600400000000, 0.0000963900000000 ] - [ 0.0002564100000000, 0.0004886600000000, 0.0002557100000000 ] - [ -0.0026453000000000, -0.0007968700000000, 0.0006567300000000 ] - [ -0.0001424100000000, -0.0005634300000000, -0.0001075400000000 ] - [ -0.0153548900000000, -0.0192970600000000, -0.0285347800000000 ] - [ -0.0004067700000000, 0.0000883800000000, -0.0004891900000000 ] - [ -0.0070554900000000, 0.0025065600000000, 0.0014509000000000 ] - [ -0.0005813400000000, -0.0001277600000000, 0.0005306200000000 ] - [ 0.0011609100000000, -0.0000637500000000, 0.0006977600000000 ] - [ 0.0006328100000000, 0.0001398500000000, 0.0003219000000000 ] - [ -0.0006206100000000, -0.0000597600000000, 0.0000030100000000 ] - [ 0.0003088500000000, 0.0000017600000000, -0.0004918800000000 ] - [ 0.0060969300000000, 0.0073149900000000, 0.0156050900000000 ] - [ -0.0000357900000000, -0.0000172000000000, 0.0007909000000000 ] - [ -0.0038334700000000, -0.0007364100000000, -0.0001052800000000 ] - [ -0.0002661100000000, 0.0000407800000000, -0.0007735400000000 ] - [ 0.0007289700000000, 0.0000824000000000, -0.0015631200000000 ] - [ 0.0003247100000000, -0.0000809800000000, -0.0011116200000000 ] - [ -0.0006589200000000, -0.0002071700000000, -0.0004337800000000 ] - [ -0.0001135500000000, 0.0002806400000000, 0.0007402300000000 ] - [ 0.0010687600000000, -0.0003567900000000, -0.0001776000000000 ] - [ 0.0005118600000000, 0.0000046900000000, -0.0003836300000000 ] - [ -0.0012405400000000, -0.0002783100000000, 0.0002989600000000 ] - [ 0.0002802600000000, 0.0000887200000000, 0.0003083200000000 ] - [ -0.0003094100000000, 0.0020325100000000, -0.0015066500000000 ] - [ -0.0002576800000000, -0.0005027100000000, 0.0002172700000000 ] - [ -0.0033840600000000, -0.0030048700000000, -0.0021521700000000 ] - [ -0.0004060400000000, 0.0002534800000000, -0.0001976200000000 ] - [ 0.0037387400000000, 0.0000311700000000, -0.0022373300000000 ] - [ -0.0002620700000000, 0.0000570500000000, 0.0001390700000000 ] - [ -0.0056360200000000, -0.0004856200000000, -0.0012879300000000 ] - [ -0.0004971900000000, -0.0000404000000000, -0.0001554500000000 ] - [ 0.0024095900000000, -0.0000832500000000, -0.0001322200000000 ] - [ 0.0007365800000000, -0.0000209500000000, -0.0003333100000000 ] - [ -0.0022879900000000, 0.0002626800000000, -0.0002658300000000 ] - [ 0.0000592500000000, -0.0000133600000000, 0.0001970400000000 ] - [ -0.0038142400000000, 0.0006694600000000, -0.0017776600000000 ] - [ -0.0004353500000000, 0.0000621900000000, 0.0005135300000000 ] - [ -0.0069140900000000, 0.0113320700000000, -0.0129032200000000 ] - [ -0.0002397700000000, -0.0000482300000000, -0.0004996600000000 ] - [ 0.0006648700000000, -0.0005522300000000, 0.0001839400000000 ] - [ 0.0004216000000000, 0.0001022900000000, -0.0005327100000000 ] - [ -0.0012447400000000, 0.0019668800000000, 0.0020370100000000 ] - [ 0.0002861500000000, -0.0000848700000000, 0.0006686100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004278900000000, 0.0041786100000000, 0.0012732300000000 ] - [ -0.0004338600000000, -0.0009847600000000, 0.0000325700000000 ] - [ -0.0007094900000000, -0.0015156300000000, 0.0003866800000000 ] - [ 0.0020303800000000, -0.0007424500000000, -0.0008332300000000 ] - [ 0.0006196300000000, -0.0002080800000000, 0.0002678000000000 ] - [ 0.0001770700000000, -0.0005982800000000, -0.0003131100000000 ] - [ 0.0004366300000000, 0.0014040200000000, -0.0004044500000000 ] - [ 0.0002461600000000, -0.0010554700000000, 0.0000881000000000 ] - [ -0.0001913700000000, 0.0019671600000000, -0.0009421500000000 ] - [ 0.0003558100000000, -0.0010981800000000, -0.0001192900000000 ] - [ 0.0000919300000000, 0.0001927600000000, -0.0001612600000000 ] - [ 0.0004386300000000, -0.0005223100000000, -0.0000382800000000 ] - [ 0.0001770600000000, -0.0015147300000000, 0.0002805100000000 ] - [ -0.0029189900000000, -0.0007203700000000, 0.0002723900000000 ] - [ -0.0011463700000000, 0.0042039400000000, 0.0016224600000000 ] - [ -0.0001932800000000, -0.0009846600000000, -0.0000555300000000 ] - [ 0.0005787100000000, 0.0053877200000000, 0.0016567800000000 ] - [ -0.0001862100000000, -0.0031395500000000, 0.0003122400000000 ] - [ -0.0002400200000000, 0.0003206000000000, 0.0004280800000000 ] - [ -0.0001597100000000, -0.0005645400000000, -0.0001337000000000 ] - [ -0.0003437800000000, 0.0018271800000000, -0.0002560000000000 ] - [ 0.0001541600000000, -0.0009589200000000, -0.0001450900000000 ] - [ 0.0004087600000000, 0.0007800500000000, -0.0000931600000000 ] - [ 0.0001520000000000, -0.0007457100000000, 0.0000475300000000 ] - [ -0.0012107800000000, 0.1074858800000000, 0.0153965900000000 ] - [ 0.0002681000000000, -0.0024555300000000, 0.0001657500000000 ] - [ 0.0007020000000000, 0.0021214800000000, -0.0000668800000000 ] - [ 0.0000503200000000, -0.0016270600000000, 0.0004922600000000 ] - [ -0.0004360200000000, -0.0000572700000000, 0.0003027200000000 ] - [ -0.0001309400000000, -0.0011939700000000, 0.0000856200000000 ] - [ 0.0000967800000000, 0.0007184600000000, -0.0023041600000000 ] - [ -0.0001450100000000, -0.0007969100000000, 0.0000766300000000 ] - [ -0.0018063700000000, 0.0018798700000000, -0.0054765800000000 ] - [ -0.0002624400000000, -0.0005089500000000, 0.0008327400000000 ] - [ 0.0007333400000000, 0.0005135300000000, -0.0003813600000000 ] - [ -0.0002546600000000, -0.0004876600000000, -0.0007060800000000 ] - [ 0.0015065200000000, 0.0002017400000000, 0.0020137800000000 ] - [ -0.0002926600000000, -0.0006064800000000, -0.0016256800000000 ] - [ -0.0021837900000000, 0.0005462700000000, -0.0032158700000000 ] - [ 0.0009740100000000, -0.0001707900000000, 0.0015484200000000 ] - [ -0.0024304900000000, 0.0015038000000000, -0.0057859500000000 ] - [ -0.0002274500000000, -0.0005328100000000, -0.0005024900000000 ] - [ 0.0037972400000000, 0.0012896700000000, -0.0014562400000000 ] - [ -0.0004860600000000, -0.0005981500000000, 0.0005938300000000 ] - [ -0.0021535600000000, 0.0004362200000000, 0.0029081100000000 ] - [ 0.0012543200000000, -0.0004579600000000, -0.0001483900000000 ] - [ 0.0032200000000000, 0.0004576900000000, -0.0024515300000000 ] - [ -0.0006323300000000, -0.0001448900000000, -0.0001729200000000 ] - [ -0.0418182000000000, 0.0668857500000000, -0.0677483300000000 ] - [ 0.0000190700000000, -0.0003642500000000, 0.0006427800000000 ] - [ -0.0004849800000000, -0.0000961600000000, -0.0002940700000000 ] - [ -0.0002812700000000, -0.0005175100000000, -0.0000810400000000 ] - [ -0.0002406700000000, -0.0005013400000000, -0.0014108000000000 ] - [ -0.0001101900000000, -0.0000960900000000, -0.0000412900000000 ] - [ -0.0001613900000000, 0.0003664900000000, 0.0008862300000000 ] - [ 0.0003894200000000, -0.0005079000000000, 0.0000401000000000 ] - [ 0.0004684300000000, -0.0000879700000000, -0.0022268500000000 ] - [ 0.0003622100000000, -0.0006043600000000, 0.0000319400000000 ] - [ -0.0000539600000000, 0.0000162700000000, 0.0006945700000000 ] - [ 0.0002471300000000, 0.0000578300000000, 0.0002701600000000 ] - [ 0.0048777700000000, 0.0016830000000000, 0.0083620000000000 ] - [ -0.0004580900000000, -0.0008397900000000, -0.0001217000000000 ] - [ -0.0007782400000000, 0.0009629800000000, 0.0004400000000000 ] - [ -0.0000237500000000, -0.0002156200000000, -0.0005856600000000 ] - [ 0.0405002000000000, -0.2514889000000000, 0.0199792300000000 ] - [ -0.0000530900000000, 0.0013485300000000, 0.0003499000000000 ] - [ 0.0001371000000000, -0.0002708800000000, -0.0004936100000000 ] - [ -0.0000094600000000, 0.0017212700000000, -0.0002103000000000 ] - [ 0.0002926700000000, 0.0000639600000000, 0.0005691500000000 ] - [ 0.0002591800000000, 0.0000572200000000, -0.0005727600000000 ] - [ 0.0000521900000000, -0.0009570000000000, 0.0006247000000000 ] - [ -0.0000392400000000, 0.0014619300000000, 0.0001321200000000 ] - [ 0.0000029200000000, -0.0001925200000000, 0.0014281300000000 ] - [ -0.0000134900000000, 0.0016489300000000, -0.0001590200000000 ] - [ 0.0001176900000000, -0.0002143000000000, 0.0004106500000000 ] - [ -0.0000935600000000, -0.0002193900000000, 0.0002848200000000 ] - [ -0.0021594100000000, 0.0557031500000000, 0.0012386500000000 ] - [ -0.0001053500000000, 0.0030269800000000, -0.0003164100000000 ] - [ 0.0002069300000000, -0.0026955900000000, -0.0003951100000000 ] - [ -0.0000352300000000, 0.0007105000000000, -0.0003527600000000 ] - [ 0.0124218700000000, -0.0005832600000000, 0.0147324000000000 ] - [ -0.0006284000000000, 0.0008383500000000, -0.0007378700000000 ] - [ -0.0022057800000000, -0.0015860400000000, 0.0013691900000000 ] - [ -0.0003933100000000, 0.0008081100000000, 0.0005049800000000 ] - [ 0.0009586000000000, -0.0003970800000000, -0.0004819300000000 ] - [ 0.0003695500000000, 0.0004147100000000, 0.0009443900000000 ] - [ -0.0006552600000000, -0.0003312300000000, 0.0013521200000000 ] - [ 0.0007949300000000, 0.0002518500000000, -0.0009900800000000 ] - [ -0.0048348600000000, 0.0006542000000000, 0.0222462800000000 ] - [ -0.0000934700000000, 0.0008822200000000, 0.0004888600000000 ] - [ -0.0003472700000000, -0.0012029500000000, -0.0009045500000000 ] - [ -0.0001501000000000, 0.0007422000000000, -0.0007456500000000 ] - [ -0.0002920200000000, -0.0003761800000000, -0.0021017500000000 ] - [ 0.0003039700000000, 0.0004269100000000, -0.0001793900000000 ] - [ 0.0005050800000000, -0.0002750400000000, 0.0031603000000000 ] - [ -0.0000241100000000, 0.0003930800000000, 0.0001700400000000 ] - [ -0.0008382300000000, -0.0012063300000000, 0.0026306800000000 ] - [ 0.0004910300000000, 0.0008361200000000, -0.0004228100000000 ] - [ -0.0000413800000000, -0.0011471400000000, 0.0002072500000000 ] - [ 0.0004075900000000, 0.0009105400000000, 0.0004433800000000 ] - [ -0.0021914500000000, 0.0008437300000000, -0.0017712000000000 ] - [ 0.0002361000000000, 0.0012747600000000, 0.0009416300000000 ] - [ 0.0044606400000000, 0.0027743300000000, 0.0016260500000000 ] - [ -0.0016871600000000, 0.0014034800000000, -0.0009263700000000 ] - [ 0.0006500700000000, -0.0007026600000000, 0.0025584200000000 ] - [ -0.0003656400000000, 0.0005006000000000, 0.0000527700000000 ] - [ -0.0027991400000000, -0.0003733700000000, -0.0005307300000000 ] - [ -0.0002772700000000, 0.0004349500000000, -0.0000390600000000 ] - [ 0.0008874500000000, 0.0019489700000000, -0.0038626600000000 ] - [ 0.0001573600000000, 0.0011561100000000, 0.0009201600000000 ] - [ 0.0009078200000000, -0.0003980100000000, 0.0005482100000000 ] - [ 0.0002508400000000, 0.0001908100000000, 0.0000428600000000 ] - [ 0.0023692400000000, -0.0010740300000000, 0.0019908500000000 ] - [ -0.0004125700000000, 0.0008620900000000, 0.0004040000000000 ] - [ -0.0081552000000000, -0.0021071100000000, -0.0093767600000000 ] - [ -0.0002141100000000, 0.0011532800000000, -0.0003624700000000 ] - [ 0.0017117300000000, -0.0002380400000000, -0.0013491800000000 ] - [ -0.0002844200000000, 0.0007180100000000, -0.0001723900000000 ] - [ -0.0030105800000000, 0.0020917900000000, 0.0032052300000000 ] - [ 0.0012827500000000, 0.0012174400000000, -0.0002560200000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010274900000000, -0.0038452700000000, -0.0011124600000000 ] - [ -0.0001844700000000, 0.0013189000000000, 0.0001068800000000 ] - [ 0.0000964800000000, 0.0011831200000000, -0.0005278300000000 ] - [ -0.0026337200000000, 0.0004185700000000, 0.0006939900000000 ] - [ -0.0000035000000000, 0.0005613900000000, -0.0004054800000000 ] - [ 0.0004399000000000, 0.0009331700000000, 0.0001888000000000 ] - [ 0.0001785600000000, -0.0017466900000000, 0.0005277200000000 ] - [ 0.0003696500000000, 0.0007213900000000, 0.0000374000000000 ] - [ 0.0008086300000000, -0.0023214800000000, 0.0007972300000000 ] - [ 0.0002610300000000, 0.0007660100000000, -0.0000193400000000 ] - [ 0.0005237300000000, 0.0001458400000000, 0.0002983400000000 ] - [ 0.0001770600000000, 0.0008555000000000, 0.0001774000000000 ] - [ -0.0007969700000000, 0.0011809000000000, -0.0001549300000000 ] - [ 0.0022873200000000, 0.0003941500000000, -0.0001447800000000 ] - [ 0.0005104300000000, -0.0038778800000000, -0.0017252400000000 ] - [ -0.0004215100000000, 0.0013200800000000, -0.0000705600000000 ] - [ -0.0008814800000000, -0.0061472700000000, -0.0016308000000000 ] - [ -0.0001018700000000, 0.0031322100000000, -0.0001875400000000 ] - [ -0.0000481500000000, -0.0003245800000000, -0.0005509400000000 ] - [ -0.0001279500000000, 0.0005691400000000, 0.0000090200000000 ] - [ 0.0006435600000000, -0.0018244600000000, 0.0001174300000000 ] - [ 0.0001342700000000, 0.0009611000000000, 0.0000236700000000 ] - [ -0.0001236000000000, -0.0007826800000000, 0.0002092600000000 ] - [ 0.0001355000000000, 0.0007446500000000, 0.0000744600000000 ] - [ 0.0023291600000000, -0.1020623900000000, -0.0118797700000000 ] - [ 0.0000420200000000, 0.0024593200000000, -0.0009022800000000 ] - [ -0.0004177400000000, -0.0021227400000000, 0.0008249800000000 ] - [ 0.0002619100000000, 0.0016280500000000, 0.0002384100000000 ] - [ 0.0001245400000000, 0.0000474400000000, 0.0004229900000000 ] - [ -0.0001797500000000, 0.0012026700000000, 0.0006401400000000 ] - [ -0.0004094200000000, -0.0007269800000000, 0.0015778700000000 ] - [ -0.0001688400000000, 0.0008049700000000, -0.0008068300000000 ] - [ 0.0013484200000000, -0.0019043200000000, 0.0066525200000000 ] - [ -0.0002062300000000, 0.0005090300000000, 0.0003257100000000 ] - [ -0.0012308100000000, -0.0005112800000000, -0.0007785800000000 ] - [ -0.0002147600000000, 0.0004875000000000, -0.0004545200000000 ] - [ -0.0010435600000000, -0.0001979400000000, -0.0031871100000000 ] - [ 0.0007593300000000, 0.0006057300000000, 0.0004545900000000 ] - [ 0.0026590600000000, -0.0005517400000000, 0.0043879700000000 ] - [ -0.0005025000000000, 0.0001758500000000, -0.0003760400000000 ] - [ 0.0018166900000000, -0.0015254100000000, 0.0043642300000000 ] - [ -0.0003881000000000, 0.0005327600000000, -0.0009319600000000 ] - [ -0.0045389300000000, -0.0013074600000000, 0.0029341600000000 ] - [ -0.0001254900000000, 0.0005984200000000, 0.0008395700000000 ] - [ 0.0027814200000000, -0.0004382800000000, -0.0014868300000000 ] - [ -0.0006330700000000, 0.0004592100000000, 0.0015718100000000 ] - [ -0.0026145200000000, -0.0004627800000000, 0.0010239100000000 ] - [ 0.0012385400000000, 0.0001476600000000, -0.0012548200000000 ] - [ 0.0412759700000000, -0.0680194600000000, 0.0683524800000000 ] - [ -0.0003336100000000, 0.0006832000000000, 0.0001112200000000 ] - [ 0.0001688500000000, -0.0002239500000000, -0.0004580300000000 ] - [ -0.0000342000000000, 0.0001980500000000, -0.0006719000000000 ] - [ 0.0005556700000000, 0.0008208500000000, 0.0006616500000000 ] - [ 0.0004268800000000, 0.0004179400000000, -0.0007050300000000 ] - [ 0.0004786800000000, -0.0006886900000000, -0.0001363100000000 ] - [ -0.0000737900000000, 0.0001891100000000, 0.0007120200000000 ] - [ -0.0001551000000000, -0.0002376300000000, 0.0014837200000000 ] - [ -0.0000466200000000, 0.0002851200000000, -0.0007828500000000 ] - [ 0.0003694700000000, 0.0003017500000000, 0.0000578400000000 ] - [ 0.0000699300000000, 0.0002634100000000, 0.0004794800000000 ] - [ -0.0051391500000000, -0.0018891500000000, -0.0075035000000000 ] - [ 0.0001442700000000, 0.0005223000000000, 0.0008769200000000 ] - [ 0.0004613100000000, -0.0006434800000000, -0.0011903700000000 ] - [ -0.0002920200000000, 0.0005346400000000, -0.0001667700000000 ] - [ -0.0412490600000000, 0.2459575600000000, -0.0239541100000000 ] - [ -0.0000453600000000, -0.0024422000000000, -0.0000045600000000 ] - [ -0.0002295000000000, 0.0013542300000000, 0.0001389900000000 ] - [ -0.0000884700000000, -0.0006298200000000, -0.0001344600000000 ] - [ -0.0001949100000000, -0.0011544500000000, -0.0009198400000000 ] - [ -0.0001646500000000, -0.0011631100000000, 0.0002271000000000 ] - [ 0.0000462800000000, 0.0020592000000000, -0.0002756300000000 ] - [ 0.0001368000000000, -0.0003726800000000, 0.0002178900000000 ] - [ 0.0000954800000000, 0.0012992400000000, -0.0017732100000000 ] - [ 0.0001111900000000, -0.0005612400000000, -0.0001874400000000 ] - [ -0.0000192500000000, -0.0008748900000000, -0.0000650200000000 ] - [ 0.0001929000000000, -0.0008817700000000, 0.0000625800000000 ] - [ 0.0020295300000000, -0.0531637700000000, -0.0009066200000000 ] - [ 0.0000074100000000, -0.0019413700000000, 0.0006670800000000 ] - [ -0.0002983600000000, 0.0016104500000000, 0.0000368900000000 ] - [ -0.0000625600000000, -0.0018063500000000, 0.0000048900000000 ] - [ -0.0133345500000000, 0.0005771900000000, -0.0157310700000000 ] - [ -0.0003469900000000, -0.0008399000000000, -0.0002777700000000 ] - [ 0.0012679000000000, 0.0015722200000000, -0.0003846900000000 ] - [ -0.0005842700000000, -0.0008090700000000, 0.0005139000000000 ] - [ 0.0000164600000000, 0.0004005900000000, 0.0015072700000000 ] - [ 0.0006060800000000, -0.0004192700000000, 0.0000806900000000 ] - [ 0.0016370500000000, 0.0003349500000000, -0.0023770600000000 ] - [ 0.0001851000000000, -0.0002558100000000, -0.0000325900000000 ] - [ 0.0045074300000000, -0.0006931500000000, -0.0206360900000000 ] - [ -0.0001819400000000, -0.0008833200000000, 0.0010681400000000 ] - [ 0.0000806000000000, 0.0011988700000000, -0.0006582100000000 ] - [ -0.0001239200000000, -0.0007434900000000, -0.0008089000000000 ] - [ 0.0005678700000000, 0.0003783900000000, 0.0005559900000000 ] - [ -0.0000294700000000, -0.0004305700000000, -0.0013668900000000 ] - [ -0.0002314500000000, 0.0002799800000000, -0.0016134900000000 ] - [ 0.0003002000000000, -0.0004000200000000, 0.0013788400000000 ] - [ 0.0016531800000000, 0.0012095500000000, -0.0033030900000000 ] - [ 0.0003263500000000, -0.0008373600000000, -0.0002612200000000 ] - [ 0.0008692700000000, 0.0011448400000000, 0.0004876500000000 ] - [ 0.0004100700000000, -0.0009116400000000, 0.0002404200000000 ] - [ 0.0013848500000000, -0.0008471300000000, 0.0024655000000000 ] - [ -0.0010490400000000, -0.0012750300000000, -0.0002503100000000 ] - [ -0.0053077400000000, -0.0027825600000000, -0.0023156500000000 ] - [ 0.0008568300000000, -0.0014051500000000, 0.0002343900000000 ] - [ -0.0013841000000000, 0.0007089200000000, -0.0022695000000000 ] - [ -0.0003625600000000, -0.0005016100000000, 0.0002382900000000 ] - [ 0.0021302600000000, 0.0003828800000000, 0.0002529700000000 ] - [ -0.0004518100000000, -0.0004358800000000, -0.0002517200000000 ] - [ -0.0001630000000000, -0.0019659000000000, 0.0035998100000000 ] - [ 0.0005678000000000, -0.0011539300000000, -0.0012001100000000 ] - [ -0.0001814600000000, 0.0004023900000000, -0.0002595800000000 ] - [ 0.0004778600000000, -0.0001945500000000, 0.0002452900000000 ] - [ -0.0030482100000000, 0.0010748100000000, -0.0009820100000000 ] - [ -0.0002691400000000, -0.0008634200000000, 0.0006044900000000 ] - [ 0.0075780700000000, 0.0019456800000000, 0.0084111900000000 ] - [ -0.0004706300000000, -0.0011554300000000, -0.0006465500000000 ] - [ -0.0010354300000000, 0.0002428700000000, 0.0003446800000000 ] - [ 0.0009632900000000, -0.0007220400000000, -0.0008314100000000 ] - [ 0.0037139400000000, -0.0020963800000000, -0.0022135000000000 ] - [ -0.0005915000000000, -0.0012176500000000, 0.0012550000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010138000000000, 0.0003975800000000, 0.0044263100000000 ] - [ -0.0003608000000000, 0.0000164400000000, 0.0002721000000000 ] - [ -0.0001528400000000, -0.0001418100000000, 0.0004708200000000 ] - [ 0.0006057900000000, -0.0011684900000000, 0.0016030100000000 ] - [ 0.0003411500000000, 0.0014325700000000, -0.0024193800000000 ] - [ 0.0002918300000000, -0.0000408600000000, -0.0004314500000000 ] - [ 0.0001848600000000, 0.0003187400000000, -0.0013621500000000 ] - [ 0.0002499100000000, -0.0002865800000000, -0.0001043800000000 ] - [ -0.0001877000000000, -0.0009570300000000, -0.0028121300000000 ] - [ 0.0003596900000000, -0.0001932100000000, -0.0002547700000000 ] - [ 0.0000270700000000, -0.0001268800000000, -0.0010337000000000 ] - [ 0.0002706800000000, 0.0001116600000000, -0.0003324000000000 ] - [ -0.0002842200000000, -0.0003466100000000, 0.0007197600000000 ] - [ -0.0005900400000000, -0.0004812400000000, 0.0016885100000000 ] - [ -0.0016255400000000, 0.0007946100000000, 0.0043813300000000 ] - [ -0.0002378100000000, 0.0000385300000000, 0.0001467200000000 ] - [ 0.0000524500000000, -0.0001109900000000, 0.0035384600000000 ] - [ 0.0000561100000000, -0.0000761900000000, 0.0005023400000000 ] - [ -0.0003638900000000, 0.0002788000000000, 0.0005255600000000 ] - [ -0.0002780900000000, -0.0002481000000000, 0.0001725600000000 ] - [ 0.0011912400000000, 0.0009547700000000, -0.0038798300000000 ] - [ 0.0001152300000000, -0.0001873300000000, -0.0001874600000000 ] - [ 0.0002804500000000, 0.0000314900000000, -0.0015907800000000 ] - [ 0.0001685000000000, -0.0000635600000000, -0.0000502700000000 ] - [ 0.0056947900000000, 0.0354148900000000, 0.0679747400000000 ] - [ 0.0002663400000000, -0.0002774500000000, 0.0001538100000000 ] - [ -0.0020283500000000, 0.0000384800000000, 0.0045348900000000 ] - [ 0.0000780600000000, -0.0001377000000000, 0.0007749500000000 ] - [ -0.0007205100000000, -0.0011609900000000, -0.0028216700000000 ] - [ -0.0002758600000000, 0.0002426800000000, -0.0009574000000000 ] - [ 0.0001177700000000, 0.0000442200000000, -0.0021734900000000 ] - [ -0.0003278000000000, -0.0000242300000000, -0.0012098000000000 ] - [ -0.0020128200000000, 0.0031879800000000, -0.0134956700000000 ] - [ -0.0001700700000000, 0.0000514500000000, 0.0004760800000000 ] - [ -0.0030939700000000, 0.0004972000000000, 0.0006825800000000 ] - [ -0.0002413100000000, -0.0001132400000000, -0.0005391100000000 ] - [ -0.0014512600000000, 0.0010500600000000, -0.0025881900000000 ] - [ 0.0001046100000000, -0.0005985800000000, -0.0009999500000000 ] - [ -0.0004478100000000, -0.0002825200000000, -0.0002212600000000 ] - [ -0.0000656200000000, 0.0003452200000000, 0.0009201200000000 ] - [ -0.0040806500000000, 0.0021236000000000, -0.0102153300000000 ] - [ -0.0003662400000000, 0.0000448100000000, -0.0007297700000000 ] - [ -0.0166145000000000, -0.0018186400000000, 0.0100103200000000 ] - [ -0.0003193200000000, -0.0001090800000000, 0.0007871600000000 ] - [ 0.0019681300000000, 0.0005259100000000, -0.0017070800000000 ] - [ 0.0006114700000000, -0.0006298400000000, 0.0000515300000000 ] - [ 0.0024297100000000, 0.0000934900000000, -0.0016047900000000 ] - [ 0.0001498200000000, 0.0001307800000000, -0.0007424000000000 ] - [ 0.1108178000000000, -0.0778661700000000, 0.2298107600000000 ] - [ -0.0000911900000000, 0.0000957000000000, 0.0004781100000000 ] - [ -0.0010997800000000, -0.0008586800000000, 0.0005158800000000 ] - [ -0.0002250000000000, -0.0001145900000000, -0.0003080000000000 ] - [ -0.0001397000000000, -0.0004160100000000, -0.0010581000000000 ] - [ 0.0002755600000000, 0.0004640100000000, -0.0003597800000000 ] - [ 0.0004301200000000, -0.0001285800000000, -0.0001163000000000 ] - [ 0.0003122100000000, -0.0003048800000000, 0.0001243200000000 ] - [ 0.0007745900000000, -0.0010514000000000, -0.0016339700000000 ] - [ 0.0001485400000000, -0.0001015400000000, -0.0004127600000000 ] - [ 0.0004326200000000, 0.0004346700000000, -0.0001045600000000 ] - [ 0.0003320900000000, 0.0000167500000000, 0.0000919100000000 ] - [ 0.0022060400000000, 0.0029714300000000, 0.0059777900000000 ] - [ -0.0001578800000000, -0.0003414600000000, 0.0004052000000000 ] - [ -0.0010143600000000, 0.0008310600000000, 0.0005121500000000 ] - [ -0.0001846500000000, 0.0001206100000000, -0.0003515500000000 ] - [ -0.1449059700000000, 0.0162490700000000, -0.3663322300000000 ] - [ -0.0001232900000000, -0.0003718900000000, -0.0000349300000000 ] - [ 0.0010283800000000, 0.0002290600000000, -0.0022491100000000 ] - [ 0.0000650200000000, 0.0005066200000000, -0.0004771500000000 ] - [ 0.0003077300000000, -0.0001509000000000, 0.0009529900000000 ] - [ -0.0002035900000000, -0.0012927700000000, 0.0009584200000000 ] - [ -0.0001534000000000, 0.0000990300000000, 0.0014891500000000 ] - [ -0.0000353800000000, 0.0005876300000000, 0.0005653900000000 ] - [ -0.0001787600000000, 0.0021379500000000, 0.0028085000000000 ] - [ 0.0000822300000000, 0.0005582600000000, 0.0001556800000000 ] - [ -0.0001989700000000, -0.0004350300000000, 0.0010308100000000 ] - [ 0.0000349200000000, -0.0003087000000000, 0.0010339300000000 ] - [ 0.0000126500000000, -0.0006792100000000, -0.0111990000000000 ] - [ -0.0001292800000000, 0.0010361100000000, -0.0003598700000000 ] - [ 0.0007792900000000, -0.0003273100000000, -0.0023309400000000 ] - [ 0.0000174000000000, -0.0003697200000000, -0.0003800100000000 ] - [ 0.0219828700000000, 0.0191488400000000, 0.0189915000000000 ] - [ -0.0005593900000000, 0.0000184400000000, -0.0006567100000000 ] - [ 0.0029313000000000, -0.0000716100000000, -0.0059827800000000 ] - [ -0.0004134100000000, 0.0001091800000000, 0.0003400800000000 ] - [ 0.0009038100000000, 0.0001018800000000, 0.0024356300000000 ] - [ 0.0005920000000000, 0.0001252900000000, 0.0011719600000000 ] - [ -0.0002946500000000, 0.0000261700000000, 0.0007897000000000 ] - [ 0.0005284000000000, -0.0000692700000000, -0.0002956400000000 ] - [ -0.0097473600000000, 0.0238102900000000, 0.0374096400000000 ] - [ -0.0001197900000000, -0.0000021300000000, 0.0006276400000000 ] - [ 0.0003042500000000, -0.0004346100000000, -0.0032075200000000 ] - [ -0.0001628800000000, 0.0001297900000000, -0.0009518400000000 ] - [ 0.0002147400000000, 0.0000392700000000, 0.0013909900000000 ] - [ 0.0000594000000000, 0.0002539100000000, -0.0000495600000000 ] - [ 0.0004358500000000, 0.0004154800000000, 0.0017319500000000 ] - [ 0.0004412500000000, -0.0004213900000000, 0.0009794200000000 ] - [ -0.0027131800000000, -0.0010811000000000, 0.0081760500000000 ] - [ 0.0003795400000000, 0.0000436400000000, -0.0001982600000000 ] - [ 0.0011533900000000, -0.0005260500000000, 0.0018315900000000 ] - [ 0.0003819300000000, 0.0001885700000000, 0.0004204800000000 ] - [ 0.0005915800000000, -0.0016810300000000, 0.0003351300000000 ] - [ -0.0003533600000000, 0.0007146600000000, 0.0002564100000000 ] - [ 0.0010768100000000, 0.0012497900000000, -0.0011197600000000 ] - [ -0.0003738000000000, -0.0002581900000000, -0.0007966100000000 ] - [ 0.0011463500000000, -0.0005081300000000, 0.0042591300000000 ] - [ -0.0003630200000000, 0.0000124100000000, 0.0001950400000000 ] - [ 0.0070819200000000, 0.0009205200000000, 0.0005414900000000 ] - [ -0.0003655600000000, 0.0000669400000000, -0.0001475900000000 ] - [ 0.0000339600000000, -0.0030583900000000, 0.0022342300000000 ] - [ 0.0002567700000000, 0.0005521900000000, 0.0000192700000000 ] - [ 0.0001626900000000, -0.0000820900000000, -0.0000338700000000 ] - [ 0.0005859100000000, -0.0000338300000000, 0.0000384600000000 ] - [ 0.0046970600000000, -0.0008458800000000, 0.0031056300000000 ] - [ -0.0002688600000000, 0.0000281500000000, 0.0005108400000000 ] - [ 0.0227487400000000, -0.0208173700000000, 0.0149408500000000 ] - [ -0.0003569200000000, 0.0001910600000000, -0.0005487200000000 ] - [ -0.0005906500000000, -0.0006509100000000, 0.0000550600000000 ] - [ 0.0000419800000000, 0.0004793300000000, -0.0002613300000000 ] - [ -0.0020117400000000, 0.0022158500000000, 0.0015482500000000 ] - [ 0.0004136200000000, -0.0001035800000000, 0.0003620100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0016883000000000, -0.0000550800000000, -0.0043184100000000 ] - [ -0.0002509900000000, 0.0003190000000000, -0.0001294700000000 ] - [ -0.0004596600000000, -0.0001873600000000, -0.0006134800000000 ] - [ -0.0012251400000000, 0.0008374600000000, -0.0017305400000000 ] - [ 0.0002697200000000, -0.0010880000000000, 0.0022730900000000 ] - [ 0.0003217700000000, 0.0003778500000000, 0.0003037000000000 ] - [ 0.0004228900000000, -0.0006558600000000, 0.0014946400000000 ] - [ 0.0003618900000000, -0.0000427000000000, 0.0002333600000000 ] - [ 0.0008141300000000, 0.0006071300000000, 0.0026768600000000 ] - [ 0.0002522200000000, -0.0001339400000000, 0.0001110700000000 ] - [ 0.0005839600000000, 0.0004548400000000, 0.0011748600000000 ] - [ 0.0003413100000000, 0.0002229700000000, 0.0004765000000000 ] - [ -0.0003284100000000, 0.0000165800000000, -0.0005952800000000 ] - [ -0.0000117100000000, 0.0001472300000000, -0.0015603900000000 ] - [ 0.0009258600000000, -0.0004915600000000, -0.0045011500000000 ] - [ -0.0003749100000000, 0.0002981900000000, -0.0002744800000000 ] - [ -0.0003477900000000, 0.0001851500000000, -0.0034430600000000 ] - [ -0.0003424700000000, 0.0000907000000000, -0.0003744400000000 ] - [ 0.0000790300000000, -0.0002802100000000, -0.0006542000000000 ] - [ -0.0000087500000000, 0.0002510800000000, -0.0002991200000000 ] - [ -0.0008919100000000, -0.0009811300000000, 0.0037729500000000 ] - [ 0.0001723500000000, 0.0001934000000000, 0.0000583000000000 ] - [ 0.0000048500000000, -0.0000363200000000, 0.0017140400000000 ] - [ 0.0001180300000000, 0.0000649100000000, 0.0001783200000000 ] - [ -0.0048956200000000, -0.0324241900000000, -0.0670649100000000 ] - [ 0.0000449300000000, 0.0002841000000000, -0.0008847900000000 ] - [ 0.0023157400000000, -0.0000407200000000, -0.0037911200000000 ] - [ 0.0002326900000000, 0.0001423000000000, -0.0000452700000000 ] - [ 0.0004127400000000, 0.0011802600000000, 0.0035743400000000 ] - [ -0.0000364700000000, -0.0002382100000000, 0.0016862600000000 ] - [ -0.0004336300000000, -0.0000469800000000, 0.0014512300000000 ] - [ 0.0000143900000000, 0.0000278700000000, 0.0004723400000000 ] - [ 0.0015293100000000, -0.0031666300000000, 0.0146358600000000 ] - [ -0.0002995900000000, -0.0000499600000000, 0.0006871500000000 ] - [ 0.0025789700000000, -0.0004974200000000, -0.0018503900000000 ] - [ -0.0002296700000000, 0.0001152900000000, -0.0006245400000000 ] - [ 0.0019108800000000, -0.0010468500000000, 0.0014393500000000 ] - [ 0.0003656400000000, 0.0005980900000000, -0.0001574400000000 ] - [ 0.0009233100000000, 0.0002830300000000, 0.0013866600000000 ] - [ 0.0005290400000000, -0.0003431800000000, 0.0002381100000000 ] - [ 0.0034692300000000, -0.0021271200000000, 0.0088000900000000 ] - [ -0.0002486400000000, -0.0000436900000000, -0.0007014400000000 ] - [ 0.0158702400000000, 0.0017966000000000, -0.0085154000000000 ] - [ -0.0002945600000000, 0.0001109900000000, 0.0006440500000000 ] - [ -0.0013475600000000, -0.0005265700000000, 0.0031441000000000 ] - [ -0.0000006300000000, 0.0006263300000000, 0.0013824200000000 ] - [ -0.0018419800000000, -0.0000977400000000, 0.0001784400000000 ] - [ 0.0004663200000000, -0.0001302600000000, -0.0006935800000000 ] - [ -0.1216754400000000, 0.0852690800000000, -0.2429733700000000 ] - [ -0.0002253700000000, 0.0002259400000000, 0.0002722800000000 ] - [ 0.0007817000000000, 0.0005369200000000, -0.0012646500000000 ] - [ -0.0000903700000000, -0.0002046500000000, -0.0004447000000000 ] - [ 0.0004553600000000, 0.0007414400000000, 0.0003103200000000 ] - [ 0.0000417700000000, -0.0001442300000000, -0.0003943400000000 ] - [ -0.0001130900000000, -0.0001915300000000, 0.0008680800000000 ] - [ 0.0000033700000000, -0.0000140600000000, 0.0006278300000000 ] - [ -0.0004778600000000, 0.0007517300000000, 0.0009007400000000 ] - [ 0.0001663000000000, -0.0002161900000000, -0.0003416600000000 ] - [ -0.0001166300000000, -0.0001154000000000, 0.0008568900000000 ] - [ -0.0000154900000000, 0.0003027500000000, 0.0006589700000000 ] - [ -0.0025173700000000, -0.0032808100000000, -0.0052465800000000 ] - [ -0.0001571900000000, 0.0000238900000000, 0.0003466400000000 ] - [ 0.0006983900000000, -0.0005101200000000, -0.0012607300000000 ] - [ -0.0001317100000000, 0.0002000000000000, -0.0003997000000000 ] - [ 0.1550615200000000, -0.0279464700000000, 0.3784870100000000 ] - [ 0.0000251700000000, -0.0007271700000000, 0.0003791200000000 ] - [ -0.0011212800000000, 0.0008628300000000, 0.0018966100000000 ] - [ -0.0001640100000000, 0.0005832000000000, 0.0001320100000000 ] - [ -0.0002097000000000, -0.0009514900000000, -0.0013068900000000 ] - [ 0.0002975200000000, 0.0001957300000000, -0.0013014100000000 ] - [ 0.0002519400000000, 0.0009996000000000, -0.0011426600000000 ] - [ 0.0001328000000000, 0.0005030400000000, -0.0002149800000000 ] - [ 0.0002823700000000, -0.0010632800000000, -0.0031844500000000 ] - [ 0.0000161200000000, 0.0005306100000000, -0.0005000700000000 ] - [ 0.0002971900000000, -0.0006584700000000, -0.0006886300000000 ] - [ 0.0000640700000000, -0.0007849500000000, -0.0006855800000000 ] - [ -0.0001223200000000, 0.0014672900000000, 0.0115156600000000 ] - [ 0.0000321300000000, 0.0000529000000000, 0.0007100300000000 ] - [ -0.0008750800000000, -0.0007604400000000, 0.0019749700000000 ] - [ -0.0001148900000000, -0.0007287900000000, 0.0000315700000000 ] - [ -0.0227193200000000, -0.0188711700000000, -0.0200014500000000 ] - [ -0.0004173100000000, -0.0000204700000000, -0.0003627800000000 ] - [ -0.0038696400000000, 0.0000675100000000, 0.0069762600000000 ] - [ -0.0005635800000000, -0.0001124300000000, 0.0006788800000000 ] - [ 0.0000671300000000, -0.0001032700000000, -0.0014262000000000 ] - [ 0.0003853900000000, -0.0001254600000000, -0.0001529500000000 ] - [ 0.0012803700000000, -0.0000256100000000, -0.0018172200000000 ] - [ 0.0004476900000000, 0.0000690400000000, -0.0007198500000000 ] - [ 0.0092383800000000, -0.0232979600000000, -0.0353764500000000 ] - [ -0.0001545300000000, -0.0000008700000000, 0.0009246400000000 ] - [ -0.0005613400000000, 0.0004369700000000, 0.0016569700000000 ] - [ -0.0001113600000000, -0.0001327400000000, -0.0006004000000000 ] - [ 0.0000637100000000, -0.0000435300000000, -0.0029601500000000 ] - [ 0.0002137700000000, -0.0002536500000000, -0.0015044400000000 ] - [ -0.0001638600000000, -0.0004142000000000, -0.0001824800000000 ] - [ -0.0001643400000000, 0.0004180800000000, 0.0005777000000000 ] - [ 0.0035121000000000, 0.0010689000000000, -0.0088186800000000 ] - [ 0.0004387300000000, -0.0000483200000000, -0.0004877200000000 ] - [ -0.0003088700000000, 0.0005340200000000, -0.0011424900000000 ] - [ 0.0004357800000000, -0.0001929000000000, 0.0002630100000000 ] - [ -0.0014068100000000, 0.0016854300000000, 0.0003366300000000 ] - [ -0.0004660200000000, -0.0007177600000000, 0.0004236600000000 ] - [ -0.0019048000000000, -0.0012541800000000, 0.0004496500000000 ] - [ -0.0004377900000000, 0.0002488700000000, 0.0001133300000000 ] - [ -0.0018638300000000, 0.0005124700000000, -0.0039843000000000 ] - [ -0.0003649200000000, -0.0000145300000000, 0.0000925400000000 ] - [ -0.0077429500000000, -0.0009155100000000, -0.0008228900000000 ] - [ -0.0003622800000000, -0.0000690200000000, -0.0001404400000000 ] - [ 0.0006935200000000, 0.0030338500000000, -0.0025175900000000 ] - [ 0.0004728600000000, -0.0005544300000000, -0.0003135300000000 ] - [ 0.0005731300000000, 0.0000856500000000, 0.0003259400000000 ] - [ 0.0001450200000000, 0.0000326500000000, 0.0002505200000000 ] - [ -0.0053680300000000, 0.0008391100000000, -0.0020988300000000 ] - [ -0.0004140600000000, -0.0000310400000000, 0.0004961300000000 ] - [ -0.0234334600000000, 0.0208829000000000, -0.0159548700000000 ] - [ -0.0003258600000000, -0.0001961000000000, -0.0004580500000000 ] - [ 0.0012693500000000, 0.0006535600000000, -0.0010649700000000 ] - [ 0.0006417900000000, -0.0004797700000000, -0.0007473500000000 ] - [ 0.0027277200000000, -0.0022414200000000, -0.0005422100000000 ] - [ 0.0002655000000000, 0.0000987400000000, 0.0006489000000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0037312400000000, -0.0008732100000000, 0.0002524000000000 ] - [ -0.0001789800000000, 0.0000854200000000, 0.0001936600000000 ] - [ -0.0004570700000000, -0.0002976000000000, -0.0000086300000000 ] - [ -0.0034701700000000, 0.0015793500000000, -0.0001798400000000 ] - [ -0.0003286000000000, 0.0008447200000000, -0.0002690300000000 ] - [ 0.0002166400000000, 0.0001133300000000, -0.0001038900000000 ] - [ 0.0015776700000000, 0.0016891300000000, -0.0017728000000000 ] - [ 0.0003788500000000, -0.0002855400000000, -0.0000057300000000 ] - [ -0.0003286000000000, -0.0008447200000000, -0.0002690300000000 ] - [ 0.0002166400000000, -0.0001133300000000, -0.0001038900000000 ] - [ 0.0015776700000000, -0.0016891300000000, -0.0017728000000000 ] - [ 0.0003788500000000, 0.0002855400000000, -0.0000057300000000 ] - [ -0.0001789800000000, -0.0000854200000000, 0.0001936600000000 ] - [ 0.0037312400000000, 0.0008732100000000, 0.0002524000000000 ] - [ -0.0034701700000000, -0.0015793500000000, -0.0001798400000000 ] - [ -0.0004570700000000, 0.0002976000000000, -0.0000086300000000 ] - [ 0.0002280700000000, -0.0016908500000000, 0.0000778800000000 ] - [ 0.0002280700000000, 0.0016908500000000, 0.0000778800000000 ] - [ -0.0006363400000000, 0.0011393400000000, 0.0001383400000000 ] - [ -0.0006363400000000, -0.0011393400000000, 0.0001383400000000 ] - [ 0.0015266100000000, 0.0000000000000000, -0.0007365800000000 ] - [ 0.0001837900000000, 0.0000000000000000, -0.0000947900000000 ] - [ -0.0034523300000000, 0.0000000000000000, -0.0015444800000000 ] - [ 0.0000956200000000, 0.0000000000000000, 0.0000551400000000 ] - [ 0.1129649700000000, 0.0000000000000000, 0.0131284500000000 ] - [ 0.0003580500000000, 0.0000000000000000, -0.0001416200000000 ] - [ -0.0067942900000000, 0.0000000000000000, 0.0062067100000000 ] - [ 0.0000109700000000, 0.0000000000000000, 0.0005394900000000 ] - [ 0.0004376100000000, -0.0004169100000000, -0.0002213600000000 ] - [ 0.0004376100000000, 0.0004169100000000, -0.0002213600000000 ] - [ -0.0002840000000000, 0.0008621000000000, -0.0012484600000000 ] - [ -0.0002840000000000, -0.0008621000000000, -0.0012484600000000 ] - [ 0.0059426400000000, 0.0000000000000000, 0.0186927800000000 ] - [ -0.0001237900000000, 0.0000000000000000, 0.0006746200000000 ] - [ -0.0026088800000000, 0.0000000000000000, 0.0017793600000000 ] - [ -0.0002995800000000, 0.0000000000000000, -0.0005731800000000 ] - [ 0.0026107600000000, -0.0001013100000000, -0.0008035700000000 ] - [ 0.0026107600000000, 0.0001013100000000, -0.0008035700000000 ] - [ -0.0009678000000000, 0.0000824400000000, 0.0000131800000000 ] - [ -0.0009678000000000, -0.0000824400000000, 0.0000131800000000 ] - [ 0.0732860600000000, 0.0000000000000000, 0.0482720700000000 ] - [ -0.0001239400000000, 0.0000000000000000, -0.0007095700000000 ] - [ -0.0063169000000000, 0.0000000000000000, 0.0015397100000000 ] - [ -0.0004810900000000, 0.0000000000000000, 0.0006840600000000 ] - [ -0.0005159300000000, -0.0005785300000000, 0.0010372100000000 ] - [ -0.0005159300000000, 0.0005785300000000, 0.0010372100000000 ] - [ 0.0011127000000000, 0.0002420000000000, -0.0009749700000000 ] - [ 0.0011127000000000, -0.0002420000000000, -0.0009749700000000 ] - [ -0.0006127800000000, 0.0041759000000000, -0.0029891500000000 ] - [ -0.0001838700000000, 0.0001997300000000, 0.0003412100000000 ] - [ -0.0044946900000000, -0.0032520300000000, 0.0029649400000000 ] - [ -0.0001633900000000, -0.0001266200000000, -0.0003762900000000 ] - [ 0.0002221800000000, 0.0001145100000000, -0.0003864900000000 ] - [ 0.0005230000000000, 0.0003194600000000, -0.0004788600000000 ] - [ -0.0005493700000000, 0.0001508700000000, 0.0006713800000000 ] - [ -0.0000350100000000, -0.0001760800000000, 0.0005565300000000 ] - [ 0.0005230000000000, -0.0003194600000000, -0.0004788600000000 ] - [ 0.0002221800000000, -0.0001145100000000, -0.0003864900000000 ] - [ -0.0000350100000000, 0.0001760800000000, 0.0005565300000000 ] - [ -0.0005493700000000, -0.0001508700000000, 0.0006713800000000 ] - [ -0.0006127800000000, -0.0041759000000000, -0.0029891500000000 ] - [ -0.0001838700000000, -0.0001997300000000, 0.0003412100000000 ] - [ -0.0044946900000000, 0.0032520300000000, 0.0029649400000000 ] - [ -0.0001633900000000, 0.0001266200000000, -0.0003762900000000 ] - [ 0.0147843700000000, 0.0121779200000000, 0.0223588800000000 ] - [ -0.0001308300000000, -0.0006867600000000, 0.0001030700000000 ] - [ 0.0064961600000000, 0.0022913800000000, -0.0035556500000000 ] - [ 0.0000424600000000, 0.0004518800000000, -0.0002474800000000 ] - [ -0.0000960600000000, -0.0004270100000000, -0.0000718700000000 ] - [ -0.0006213200000000, -0.0010206100000000, 0.0002382400000000 ] - [ 0.0011547100000000, -0.0005961500000000, 0.0009587700000000 ] - [ 0.0002270600000000, 0.0008509900000000, 0.0001330000000000 ] - [ -0.0006213200000000, 0.0010206100000000, 0.0002382400000000 ] - [ -0.0000960600000000, 0.0004270100000000, -0.0000718700000000 ] - [ 0.0002270600000000, -0.0008509900000000, 0.0001330000000000 ] - [ 0.0011547100000000, 0.0005961500000000, 0.0009587700000000 ] - [ 0.0147843700000000, -0.0121779200000000, 0.0223588800000000 ] - [ -0.0001308300000000, 0.0006867600000000, 0.0001030700000000 ] - [ 0.0064961600000000, -0.0022913800000000, -0.0035556500000000 ] - [ 0.0000424600000000, -0.0004518800000000, -0.0002474800000000 ] - [ -0.2932123300000000, 0.0000000000000000, -0.1224208100000000 ] - [ -0.0006488000000000, 0.0000000000000000, -0.0006054200000000 ] - [ 0.0044508300000000, 0.0000000000000000, -0.0015131600000000 ] - [ -0.0003595100000000, 0.0000000000000000, 0.0004562700000000 ] - [ 0.0004647900000000, 0.0002602900000000, 0.0004755600000000 ] - [ 0.0004647900000000, -0.0002602900000000, 0.0004755600000000 ] - [ 0.0003077400000000, -0.0003024800000000, -0.0000809200000000 ] - [ 0.0003077400000000, 0.0003024800000000, -0.0000809200000000 ] - [ 0.0472658300000000, 0.0000000000000000, -0.0180239700000000 ] - [ -0.0001769800000000, 0.0000000000000000, 0.0006856900000000 ] - [ 0.0020707100000000, 0.0000000000000000, -0.0055054000000000 ] - [ -0.0001170200000000, 0.0000000000000000, -0.0008196700000000 ] - [ -0.0006757200000000, -0.0002818400000000, -0.0004440300000000 ] - [ -0.0006757200000000, 0.0002818400000000, -0.0004440300000000 ] - [ 0.0005924200000000, -0.0000376000000000, 0.0013949200000000 ] - [ 0.0005924200000000, 0.0000376000000000, 0.0013949200000000 ] - [ 0.0017285700000000, 0.0000000000000000, -0.0059965100000000 ] - [ 0.0004351600000000, 0.0000000000000000, -0.0003585600000000 ] - [ 0.0000774000000000, 0.0000000000000000, 0.0017195400000000 ] - [ 0.0003840000000000, 0.0000000000000000, 0.0003750300000000 ] - [ -0.0020083100000000, -0.0010932000000000, 0.0004336800000000 ] - [ -0.0020083100000000, 0.0010932000000000, 0.0004336800000000 ] - [ 0.0008650300000000, 0.0005861900000000, 0.0000224300000000 ] - [ 0.0008650300000000, -0.0005861900000000, 0.0000224300000000 ] - [ -0.0138984700000000, 0.0000000000000000, -0.0174460800000000 ] - [ -0.0004939900000000, 0.0000000000000000, 0.0001548500000000 ] - [ 0.0036204700000000, 0.0000000000000000, -0.0000787500000000 ] - [ -0.0002587000000000, 0.0000000000000000, -0.0001019200000000 ] - [ -0.0003729300000000, 0.0009558000000000, -0.0007044700000000 ] - [ -0.0003729300000000, -0.0009558000000000, -0.0007044700000000 ] - [ 0.0007430500000000, -0.0004250100000000, -0.0000505900000000 ] - [ 0.0007430500000000, 0.0004250100000000, -0.0000505900000000 ] - [ 0.0295495900000000, 0.0000000000000000, 0.0450594700000000 ] - [ -0.0004342900000000, 0.0000000000000000, 0.0004826100000000 ] - [ 0.0047845600000000, 0.0000000000000000, 0.0020507000000000 ] - [ -0.0002358500000000, 0.0000000000000000, -0.0004820700000000 ] - [ 0.0013069900000000, 0.0000628400000000, -0.0007239700000000 ] - [ 0.0013069900000000, -0.0000628400000000, -0.0007239700000000 ] - [ -0.0005899000000000, 0.0002303200000000, 0.0006307800000000 ] - [ -0.0005899000000000, -0.0002303200000000, 0.0006307800000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0043882000000000, 0.0011729700000000, -0.0001599000000000 ] - [ -0.0004341500000000, 0.0002472300000000, -0.0000602000000000 ] - [ -0.0001563400000000, -0.0000324000000000, -0.0001279500000000 ] - [ 0.0028762200000000, -0.0019276500000000, 0.0000403600000000 ] - [ 0.0009388800000000, -0.0005143300000000, 0.0001430100000000 ] - [ 0.0003940900000000, 0.0002188800000000, -0.0000304600000000 ] - [ -0.0009566600000000, -0.0020399500000000, 0.0019279700000000 ] - [ 0.0002332600000000, -0.0000443700000000, 0.0001433100000000 ] - [ 0.0009388800000000, 0.0005143300000000, 0.0001430100000000 ] - [ 0.0003940900000000, -0.0002188800000000, -0.0000304600000000 ] - [ -0.0009566600000000, 0.0020399500000000, 0.0019279700000000 ] - [ 0.0002332600000000, 0.0000443700000000, 0.0001433100000000 ] - [ -0.0004341500000000, -0.0002472300000000, -0.0000602000000000 ] - [ -0.0043882000000000, -0.0011729700000000, -0.0001599000000000 ] - [ 0.0028762200000000, 0.0019276500000000, 0.0000403600000000 ] - [ -0.0001563400000000, 0.0000324000000000, -0.0001279500000000 ] - [ -0.0005231600000000, 0.0017078700000000, 0.0000452100000000 ] - [ -0.0005231600000000, -0.0017078700000000, 0.0000452100000000 ] - [ 0.0003544100000000, -0.0011409200000000, -0.0002658100000000 ] - [ 0.0003544100000000, 0.0011409200000000, -0.0002658100000000 ] - [ -0.0012501700000000, 0.0000000000000000, 0.0006450800000000 ] - [ 0.0001022400000000, 0.0000000000000000, -0.0000353700000000 ] - [ 0.0037585900000000, 0.0000000000000000, 0.0016844700000000 ] - [ 0.0001902500000000, 0.0000000000000000, 0.0000760900000000 ] - [ -0.1218955600000000, 0.0000000000000000, -0.0180982000000000 ] - [ -0.0000499200000000, 0.0000000000000000, -0.0005934000000000 ] - [ 0.0071332500000000, 0.0000000000000000, -0.0054818600000000 ] - [ 0.0003011900000000, 0.0000000000000000, 0.0001902200000000 ] - [ -0.0007578100000000, 0.0004104500000000, 0.0009599500000000 ] - [ -0.0007578100000000, -0.0004104500000000, 0.0009599500000000 ] - [ -0.0000249800000000, -0.0008662900000000, 0.0005246500000000 ] - [ -0.0000249800000000, 0.0008662900000000, 0.0005246500000000 ] - [ -0.0067188700000000, 0.0000000000000000, -0.0177362400000000 ] - [ -0.0003487400000000, 0.0000000000000000, 0.0004861500000000 ] - [ 0.0021607500000000, 0.0000000000000000, -0.0029443000000000 ] - [ -0.0001691700000000, 0.0000000000000000, -0.0005883300000000 ] - [ -0.0021649200000000, 0.0000949200000000, -0.0003597500000000 ] - [ -0.0021649200000000, -0.0000949200000000, -0.0003597500000000 ] - [ 0.0014484900000000, -0.0000817400000000, 0.0011589800000000 ] - [ 0.0014484900000000, 0.0000817400000000, 0.0011589800000000 ] - [ -0.0745585200000000, 0.0000000000000000, -0.0496862000000000 ] - [ -0.0004914100000000, 0.0000000000000000, -0.0007227600000000 ] - [ 0.0057456200000000, 0.0000000000000000, -0.0001033700000000 ] - [ -0.0001335800000000, 0.0000000000000000, 0.0007490300000000 ] - [ 0.0011246600000000, 0.0005810800000000, 0.0003880900000000 ] - [ 0.0011246600000000, -0.0005810800000000, 0.0003880900000000 ] - [ -0.0005002400000000, -0.0002433200000000, -0.0004524300000000 ] - [ -0.0005002400000000, 0.0002433200000000, -0.0004524300000000 ] - [ 0.0003086000000000, -0.0038878800000000, 0.0037274800000000 ] - [ -0.0001326200000000, 0.0001191500000000, 0.0004114100000000 ] - [ 0.0042212800000000, 0.0029608500000000, -0.0037641100000000 ] - [ -0.0001522400000000, -0.0001930100000000, -0.0003765700000000 ] - [ 0.0000932200000000, 0.0002053900000000, -0.0003637000000000 ] - [ -0.0002082100000000, -0.0000016400000000, -0.0002668200000000 ] - [ 0.0008670400000000, -0.0004715600000000, 0.0000781900000000 ] - [ 0.0003509100000000, -0.0001434800000000, 0.0001944700000000 ] - [ -0.0002082100000000, 0.0000016400000000, -0.0002668200000000 ] - [ 0.0000932200000000, -0.0002053900000000, -0.0003637000000000 ] - [ 0.0003509100000000, 0.0001434800000000, 0.0001944700000000 ] - [ 0.0008670400000000, 0.0004715600000000, 0.0000781900000000 ] - [ 0.0003086000000000, 0.0038878800000000, 0.0037274800000000 ] - [ -0.0001326200000000, -0.0001191500000000, 0.0004114100000000 ] - [ 0.0042212800000000, -0.0029608500000000, -0.0037641100000000 ] - [ -0.0001522400000000, 0.0001930100000000, -0.0003765700000000 ] - [ -0.0151512800000000, -0.0135780500000000, -0.0223448100000000 ] - [ 0.0000339600000000, -0.0004053300000000, 0.0002455100000000 ] - [ -0.0065681500000000, -0.0011822300000000, 0.0032446500000000 ] - [ -0.0001428400000000, 0.0006425400000000, -0.0000979500000000 ] - [ 0.0001936400000000, -0.0006633500000000, -0.0002790500000000 ] - [ 0.0007226300000000, -0.0000782500000000, -0.0005990800000000 ] - [ -0.0010623000000000, 0.0016953300000000, -0.0006158600000000 ] - [ -0.0001316700000000, 0.0002418200000000, 0.0002137800000000 ] - [ 0.0007226300000000, 0.0000782500000000, -0.0005990800000000 ] - [ 0.0001936400000000, 0.0006633500000000, -0.0002790500000000 ] - [ -0.0001316700000000, -0.0002418200000000, 0.0002137800000000 ] - [ -0.0010623000000000, -0.0016953300000000, -0.0006158600000000 ] - [ -0.0151512800000000, 0.0135780500000000, -0.0223448100000000 ] - [ 0.0000339600000000, 0.0004053300000000, 0.0002455100000000 ] - [ -0.0065681500000000, 0.0011822300000000, 0.0032446500000000 ] - [ -0.0001428400000000, -0.0006425400000000, -0.0000979500000000 ] - [ 0.3035819800000000, 0.0000000000000000, 0.1257051700000000 ] - [ -0.0003272300000000, 0.0000000000000000, -0.0004117900000000 ] - [ -0.0054575200000000, 0.0000000000000000, 0.0025375400000000 ] - [ -0.0006190500000000, 0.0000000000000000, 0.0005630400000000 ] - [ 0.0005160900000000, -0.0002585000000000, 0.0005459700000000 ] - [ 0.0005160900000000, 0.0002585000000000, 0.0005459700000000 ] - [ 0.0006677000000000, 0.0003045000000000, -0.0009424100000000 ] - [ 0.0006677000000000, -0.0003045000000000, -0.0009424100000000 ] - [ -0.0486621500000000, 0.0000000000000000, 0.0200664900000000 ] - [ -0.0000971700000000, 0.0000000000000000, 0.0008693100000000 ] - [ -0.0023602400000000, 0.0000000000000000, 0.0039466200000000 ] - [ -0.0001586100000000, 0.0000000000000000, -0.0007335700000000 ] - [ 0.0009550000000000, 0.0002906700000000, -0.0011111100000000 ] - [ 0.0009550000000000, -0.0002906700000000, -0.0011111100000000 ] - [ -0.0003226600000000, 0.0000372300000000, 0.0001508600000000 ] - [ -0.0003226600000000, -0.0000372300000000, 0.0001508600000000 ] - [ -0.0008511700000000, 0.0000000000000000, 0.0053626500000000 ] - [ 0.0003834100000000, 0.0000000000000000, -0.0003270900000000 ] - [ 0.0007276200000000, 0.0000000000000000, -0.0010495300000000 ] - [ 0.0004319100000000, 0.0000000000000000, 0.0003084500000000 ] - [ 0.0011985300000000, 0.0011092800000000, 0.0002538400000000 ] - [ 0.0011985300000000, -0.0011092800000000, 0.0002538400000000 ] - [ -0.0016966500000000, -0.0005954200000000, -0.0007125800000000 ] - [ -0.0016966500000000, 0.0005954200000000, -0.0007125800000000 ] - [ 0.0134331700000000, 0.0000000000000000, 0.0174871900000000 ] - [ -0.0002340000000000, 0.0000000000000000, 0.0001342400000000 ] - [ -0.0043792100000000, 0.0000000000000000, -0.0002182300000000 ] - [ -0.0004714400000000, 0.0000000000000000, -0.0001869700000000 ] - [ 0.0011119000000000, -0.0009612700000000, 0.0004225400000000 ] - [ 0.0011119000000000, 0.0009612700000000, 0.0004225400000000 ] - [ -0.0000226300000000, 0.0004264400000000, 0.0003378700000000 ] - [ -0.0000226300000000, -0.0004264400000000, 0.0003378700000000 ] - [ -0.0300372700000000, 0.0000000000000000, -0.0434476700000000 ] - [ -0.0002502800000000, 0.0000000000000000, 0.0005255700000000 ] - [ -0.0055102200000000, 0.0000000000000000, -0.0030900400000000 ] - [ -0.0004474700000000, 0.0000000000000000, -0.0005259500000000 ] - [ -0.0006246100000000, -0.0000659800000000, -0.0002783400000000 ] - [ -0.0006246100000000, 0.0000659800000000, -0.0002783400000000 ] - [ 0.0012763200000000, -0.0002320600000000, 0.0003725600000000 ] - [ 0.0012763200000000, 0.0002320600000000, 0.0003725600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009600000000000, 0.0053835400000000, 0.0018405300000000 ] - [ -0.0004146500000000, -0.0006449700000000, 0.0003273400000000 ] - [ -0.0003992200000000, -0.0006682300000000, -0.0001105200000000 ] - [ 0.0004024800000000, 0.0001823600000000, -0.0004345700000000 ] - [ 0.0004000400000000, 0.0005594800000000, 0.0000111900000000 ] - [ 0.0002519700000000, -0.0002039400000000, -0.0000345800000000 ] - [ 0.0005088400000000, 0.0003525600000000, 0.0003747100000000 ] - [ 0.0002032900000000, -0.0006483600000000, -0.0000530000000000 ] - [ 0.0002119900000000, 0.0002200800000000, -0.0001407900000000 ] - [ 0.0003614000000000, -0.0005343500000000, -0.0000999300000000 ] - [ 0.0001026600000000, 0.0007044800000000, -0.0002344200000000 ] - [ 0.0004088200000000, -0.0003167400000000, 0.0001856700000000 ] - [ -0.0002011200000000, -0.0009766600000000, -0.0001901800000000 ] - [ 0.0004667800000000, 0.0053030200000000, -0.0019314700000000 ] - [ -0.0010155500000000, 0.0005059900000000, 0.0002970400000000 ] - [ -0.0002145800000000, -0.0003332800000000, -0.0000220300000000 ] - [ -0.0005960800000000, -0.0012142900000000, -0.0003963600000000 ] - [ 0.0003137300000000, -0.0012149800000000, 0.0005246300000000 ] - [ 0.0004457200000000, -0.0003927100000000, -0.0000318300000000 ] - [ -0.0007406800000000, -0.0003903300000000, -0.0000907000000000 ] - [ 0.0001428600000000, 0.0004832700000000, -0.0000557500000000 ] - [ 0.0001439000000000, -0.0004644300000000, -0.0000662000000000 ] - [ 0.0001478100000000, 0.0002586200000000, 0.0000717500000000 ] - [ 0.0001430800000000, -0.0003804800000000, 0.0000647200000000 ] - [ 0.0004842900000000, 0.0495340000000000, -0.0003409700000000 ] - [ 0.0001572300000000, -0.0011330200000000, -0.0003650700000000 ] - [ 0.0001545200000000, 0.0036527100000000, 0.0003665300000000 ] - [ 0.0001552600000000, -0.0009802300000000, 0.0003670900000000 ] - [ -0.0006052400000000, -0.0000375600000000, 0.0013610600000000 ] - [ 0.0002997700000000, -0.0000266200000000, -0.0006416100000000 ] - [ 0.0000240400000000, 0.0000279200000000, -0.0006771500000000 ] - [ -0.0003374700000000, 0.0000389900000000, -0.0000478000000000 ] - [ -0.0002681400000000, 0.0008490900000000, 0.0005888000000000 ] - [ -0.0002330700000000, -0.0003156000000000, 0.0005796200000000 ] - [ -0.0002331000000000, 0.0001978300000000, -0.0005762000000000 ] - [ -0.0002352100000000, -0.0002104600000000, -0.0005797700000000 ] - [ -0.0015462900000000, -0.0010781400000000, 0.0022653600000000 ] - [ 0.0020370500000000, -0.0010956600000000, -0.0034610400000000 ] - [ 0.0003292700000000, 0.0000173900000000, 0.0000491300000000 ] - [ 0.0001370000000000, 0.0000185900000000, 0.0011166200000000 ] - [ -0.0003222100000000, 0.0423951400000000, -0.0014821400000000 ] - [ -0.0003072500000000, -0.0005368100000000, -0.0007176500000000 ] - [ -0.0003029600000000, 0.0001351800000000, 0.0007163000000000 ] - [ -0.0003068300000000, -0.0002034300000000, 0.0007169800000000 ] - [ -0.0008663600000000, -0.0000258200000000, 0.0017080400000000 ] - [ 0.0014952500000000, -0.0000223500000000, -0.0002876200000000 ] - [ 0.0009470600000000, -0.0000680100000000, -0.0013499200000000 ] - [ -0.0003375800000000, -0.0000673400000000, -0.0000743700000000 ] - [ 0.0004877500000000, 0.0049084800000000, -0.0023889300000000 ] - [ -0.0000446400000000, -0.0000479300000000, 0.0005512000000000 ] - [ -0.0009449700000000, 0.0006455400000000, -0.0013845200000000 ] - [ -0.0001953200000000, -0.0004515600000000, -0.0002147200000000 ] - [ 0.0000133500000000, -0.0000199900000000, -0.0006343800000000 ] - [ 0.0002228900000000, 0.0001901800000000, -0.0000292100000000 ] - [ 0.0000584500000000, -0.0000320400000000, 0.0006071100000000 ] - [ 0.0002569700000000, -0.0002972300000000, 0.0001728700000000 ] - [ 0.0000951100000000, -0.0001313100000000, -0.0007181300000000 ] - [ 0.0003027600000000, -0.0003386700000000, -0.0001165400000000 ] - [ 0.0000584200000000, 0.0000208700000000, 0.0005792300000000 ] - [ 0.0002595300000000, 0.0002923800000000, 0.0001418200000000 ] - [ -0.0008121200000000, 0.0045832200000000, 0.0031244500000000 ] - [ -0.0002700000000000, -0.0003672900000000, 0.0002027600000000 ] - [ 0.0006411600000000, 0.0009424400000000, 0.0005852700000000 ] - [ -0.0001209800000000, -0.0001328800000000, -0.0005377100000000 ] - [ 0.0193295500000000, -0.0011189500000000, 0.0191035400000000 ] - [ -0.0001394500000000, 0.0002923700000000, 0.0001911800000000 ] - [ 0.0024370700000000, -0.0010408300000000, -0.0002284700000000 ] - [ -0.0001740500000000, 0.0013540400000000, -0.0000622000000000 ] - [ 0.0001893800000000, -0.0001290100000000, -0.0002987000000000 ] - [ -0.0000164700000000, -0.0009524100000000, -0.0002774400000000 ] - [ 0.0001080800000000, 0.0002205600000000, 0.0001465100000000 ] - [ 0.0000473400000000, 0.0007976200000000, 0.0002441800000000 ] - [ 0.0001133000000000, 0.0001535000000000, -0.0000706700000000 ] - [ -0.0000929900000000, 0.0009613000000000, -0.0000467900000000 ] - [ 0.0000508300000000, -0.0002902500000000, 0.0001042700000000 ] - [ -0.0000114200000000, -0.0008868600000000, 0.0001963500000000 ] - [ -0.0195947500000000, -0.0000442200000000, -0.0189136500000000 ] - [ 0.0000399500000000, 0.0013858400000000, 0.0001536300000000 ] - [ -0.0025242900000000, -0.0021187500000000, -0.0000908100000000 ] - [ 0.0000783200000000, 0.0002613400000000, -0.0002850300000000 ] - [ -0.0007763900000000, -0.0728222100000000, 0.0007722800000000 ] - [ -0.0004890700000000, 0.0006630000000000, -0.0005089800000000 ] - [ -0.0004888900000000, -0.0010983000000000, 0.0005103600000000 ] - [ -0.0004879300000000, 0.0003454900000000, 0.0005087700000000 ] - [ 0.0007464900000000, -0.0000062900000000, -0.0000433000000000 ] - [ 0.0002270200000000, -0.0000111600000000, 0.0010689100000000 ] - [ 0.0001863600000000, -0.0000311000000000, -0.0000989600000000 ] - [ 0.0007936600000000, -0.0000346300000000, -0.0009246900000000 ] - [ -0.0000446600000000, -0.0108516100000000, 0.0007707900000000 ] - [ -0.0001380200000000, 0.0004509800000000, 0.0007775100000000 ] - [ -0.0001384000000000, -0.0017355700000000, -0.0007755000000000 ] - [ -0.0001368600000000, 0.0004005000000000, -0.0007776900000000 ] - [ 0.0004140800000000, 0.0000285800000000, -0.0023023800000000 ] - [ -0.0001438800000000, 0.0000246200000000, 0.0007687800000000 ] - [ 0.0000745200000000, -0.0000082900000000, 0.0011595500000000 ] - [ 0.0002008100000000, -0.0000117400000000, 0.0003896600000000 ] - [ 0.0004234200000000, 0.0003044400000000, -0.0003538400000000 ] - [ 0.0004087000000000, 0.0004295400000000, -0.0003418500000000 ] - [ 0.0004067800000000, -0.0004512000000000, 0.0003347200000000 ] - [ 0.0004084500000000, 0.0004358700000000, 0.0003418700000000 ] - [ -0.0001290200000000, 0.0033504600000000, -0.0008251200000000 ] - [ -0.0006884800000000, 0.0033940800000000, 0.0015216800000000 ] - [ -0.0000764300000000, 0.0004027800000000, -0.0000777700000000 ] - [ -0.0007422900000000, 0.0003992600000000, -0.0006081500000000 ] - [ -0.0003438900000000, -0.0167063800000000, 0.0000428400000000 ] - [ -0.0003650200000000, 0.0003397400000000, 0.0001454400000000 ] - [ -0.0003667800000000, 0.0001043000000000, -0.0001460300000000 ] - [ -0.0003640000000000, 0.0001813900000000, -0.0001448000000000 ] - [ 0.0016524700000000, 0.0005052000000000, -0.0009391600000000 ] - [ -0.0009409700000000, 0.0005074500000000, 0.0006584600000000 ] - [ 0.0000761200000000, 0.0001332800000000, 0.0003968700000000 ] - [ 0.0006555900000000, 0.0001327400000000, -0.0001105800000000 ] - [ -0.0004249500000000, -0.0125221700000000, 0.0004807300000000 ] - [ -0.0003410200000000, 0.0006241800000000, 0.0005045200000000 ] - [ -0.0003470100000000, -0.0038546700000000, -0.0005112700000000 ] - [ -0.0003415500000000, 0.0004736800000000, -0.0005044600000000 ] - [ 0.0009461300000000, 0.0000812000000000, -0.0007709200000000 ] - [ -0.0002701200000000, 0.0000746700000000, -0.0002332200000000 ] - [ 0.0000520900000000, 0.0005568600000000, 0.0013102400000000 ] - [ 0.0006316600000000, 0.0005560400000000, -0.0003111900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010782900000000, 0.0011869400000000, 0.0036463700000000 ] - [ -0.0002199300000000, 0.0003740900000000, 0.0001770200000000 ] - [ -0.0003733400000000, -0.0002729000000000, 0.0002159300000000 ] - [ -0.0020475100000000, -0.0000481500000000, 0.0019616000000000 ] - [ 0.0004695200000000, -0.0001625500000000, -0.0018547800000000 ] - [ 0.0003191900000000, 0.0002447100000000, -0.0002953300000000 ] - [ -0.0002437100000000, 0.0028554100000000, -0.0025264300000000 ] - [ 0.0002951200000000, -0.0003707100000000, -0.0000266300000000 ] - [ 0.0004695200000000, 0.0001625500000000, -0.0018547800000000 ] - [ 0.0003191900000000, -0.0002447100000000, -0.0002953300000000 ] - [ -0.0002437100000000, -0.0028554100000000, -0.0025264300000000 ] - [ 0.0002951200000000, 0.0003707100000000, -0.0000266300000000 ] - [ -0.0002199300000000, -0.0003740900000000, 0.0001770200000000 ] - [ 0.0010782900000000, -0.0011869400000000, 0.0036463700000000 ] - [ -0.0020475100000000, 0.0000481500000000, 0.0019616000000000 ] - [ -0.0003733400000000, 0.0002729000000000, 0.0002159300000000 ] - [ -0.0001432300000000, -0.0023462300000000, 0.0001139100000000 ] - [ -0.0001432300000000, 0.0023462300000000, 0.0001139100000000 ] - [ -0.0001106700000000, 0.0002988700000000, 0.0005620700000000 ] - [ -0.0001106700000000, -0.0002988700000000, 0.0005620700000000 ] - [ 0.0008695300000000, 0.0000000000000000, -0.0052812200000000 ] - [ 0.0001450000000000, 0.0000000000000000, -0.0001813600000000 ] - [ -0.0018203200000000, 0.0000000000000000, -0.0023304500000000 ] - [ 0.0001591600000000, 0.0000000000000000, 0.0000424600000000 ] - [ 0.0166445300000000, 0.0000000000000000, 0.0557671000000000 ] - [ 0.0002068300000000, 0.0000000000000000, 0.0001221800000000 ] - [ 0.0010452800000000, 0.0000000000000000, 0.0063292700000000 ] - [ 0.0000666100000000, 0.0000000000000000, 0.0004931100000000 ] - [ 0.0000072100000000, 0.0011571000000000, -0.0002129300000000 ] - [ 0.0000072100000000, -0.0011571000000000, -0.0002129300000000 ] - [ -0.0000507600000000, 0.0012945000000000, -0.0022043500000000 ] - [ -0.0000507600000000, -0.0012945000000000, -0.0022043500000000 ] - [ 0.0221629700000000, 0.0000000000000000, 0.0102180600000000 ] - [ -0.0002499500000000, 0.0000000000000000, 0.0008882600000000 ] - [ -0.0023480900000000, 0.0000000000000000, -0.0064755100000000 ] - [ -0.0002857800000000, 0.0000000000000000, -0.0008288100000000 ] - [ 0.0003050500000000, 0.0004680300000000, 0.0019216400000000 ] - [ 0.0003050500000000, -0.0004680300000000, 0.0019216400000000 ] - [ -0.0002999500000000, -0.0000759300000000, -0.0008093600000000 ] - [ -0.0002999500000000, 0.0000759300000000, -0.0008093600000000 ] - [ 0.0427225200000000, 0.0000000000000000, 0.2581087000000000 ] - [ -0.0002932700000000, 0.0000000000000000, -0.0003956000000000 ] - [ -0.0048135500000000, 0.0000000000000000, 0.0004740300000000 ] - [ -0.0003981900000000, 0.0000000000000000, 0.0005370500000000 ] - [ -0.0002180500000000, 0.0003936600000000, 0.0017768800000000 ] - [ -0.0002180500000000, -0.0003936600000000, 0.0017768800000000 ] - [ 0.0011590200000000, -0.0001134100000000, -0.0022069400000000 ] - [ 0.0011590200000000, 0.0001134100000000, -0.0022069400000000 ] - [ 0.0002268400000000, 0.0047333900000000, -0.0039004600000000 ] - [ -0.0001916500000000, 0.0002285300000000, 0.0002824200000000 ] - [ -0.0036846900000000, -0.0040257100000000, 0.0072645700000000 ] - [ -0.0001736100000000, -0.0001665500000000, -0.0002771300000000 ] - [ -0.0001140000000000, -0.0000148600000000, -0.0009159400000000 ] - [ -0.0001288600000000, 0.0002108700000000, -0.0015683900000000 ] - [ -0.0002332000000000, 0.0004822100000000, 0.0007817200000000 ] - [ 0.0001286700000000, -0.0003199300000000, 0.0004333300000000 ] - [ -0.0001288600000000, -0.0002108700000000, -0.0015683900000000 ] - [ -0.0001140000000000, 0.0000148600000000, -0.0009159400000000 ] - [ 0.0001286700000000, 0.0003199300000000, 0.0004333300000000 ] - [ -0.0002332000000000, -0.0004822100000000, 0.0007817200000000 ] - [ 0.0002268400000000, -0.0047333900000000, -0.0039004600000000 ] - [ -0.0001916500000000, -0.0002285300000000, 0.0002824200000000 ] - [ -0.0036846900000000, 0.0040257100000000, 0.0072645700000000 ] - [ -0.0001736100000000, 0.0001665500000000, -0.0002771300000000 ] - [ 0.0280009000000000, 0.0145752200000000, 0.0196989000000000 ] - [ -0.0000684900000000, -0.0007775800000000, 0.0000278900000000 ] - [ 0.0009119300000000, 0.0014254400000000, -0.0066831400000000 ] - [ -0.0000277100000000, 0.0005426200000000, -0.0003423000000000 ] - [ 0.0002359600000000, -0.0009811400000000, 0.0004907500000000 ] - [ -0.0001421700000000, 0.0004541900000000, 0.0017640500000000 ] - [ 0.0005682500000000, -0.0013272100000000, 0.0014835000000000 ] - [ 0.0000667500000000, 0.0010282800000000, 0.0003862700000000 ] - [ -0.0001421700000000, -0.0004541900000000, 0.0017640500000000 ] - [ 0.0002359600000000, 0.0009811400000000, 0.0004907500000000 ] - [ 0.0000667500000000, -0.0010282800000000, 0.0003862700000000 ] - [ 0.0005682500000000, 0.0013272100000000, 0.0014835000000000 ] - [ 0.0280009000000000, -0.0145752200000000, 0.0196989000000000 ] - [ -0.0000684900000000, 0.0007775800000000, 0.0000278900000000 ] - [ 0.0009119300000000, -0.0014254400000000, -0.0066831400000000 ] - [ -0.0000277100000000, -0.0005426200000000, -0.0003423000000000 ] - [ -0.1267909300000000, 0.0000000000000000, -0.4358775500000000 ] - [ -0.0005856100000000, 0.0000000000000000, -0.0007697800000000 ] - [ 0.0015486200000000, 0.0000000000000000, -0.0011908400000000 ] - [ -0.0004347600000000, 0.0000000000000000, 0.0005367800000000 ] - [ 0.0004525200000000, -0.0005576800000000, 0.0001989800000000 ] - [ 0.0004525200000000, 0.0005576800000000, 0.0001989800000000 ] - [ 0.0000566900000000, -0.0004147000000000, 0.0008043300000000 ] - [ 0.0000566900000000, 0.0004147000000000, 0.0008043300000000 ] - [ -0.0126280200000000, 0.0000000000000000, -0.0131113600000000 ] - [ -0.0000971100000000, 0.0000000000000000, 0.0004587600000000 ] - [ -0.0046061200000000, 0.0000000000000000, 0.0035867900000000 ] - [ -0.0001533700000000, 0.0000000000000000, -0.0006970800000000 ] - [ -0.0002093900000000, -0.0012025100000000, -0.0016422900000000 ] - [ -0.0002093900000000, 0.0012025100000000, -0.0016422900000000 ] - [ 0.0003763000000000, -0.0001252200000000, 0.0021996300000000 ] - [ 0.0003763000000000, 0.0001252200000000, 0.0021996300000000 ] - [ -0.0064468800000000, 0.0000000000000000, 0.0011483300000000 ] - [ 0.0004849300000000, 0.0000000000000000, -0.0004316400000000 ] - [ 0.0021224100000000, 0.0000000000000000, 0.0056403900000000 ] - [ 0.0004512200000000, 0.0000000000000000, 0.0005284200000000 ] - [ -0.0006458800000000, 0.0006569300000000, -0.0014731000000000 ] - [ -0.0006458800000000, -0.0006569300000000, -0.0014731000000000 ] - [ 0.0007501700000000, 0.0009273700000000, 0.0001261500000000 ] - [ 0.0007501700000000, -0.0009273700000000, 0.0001261500000000 ] - [ -0.0255547300000000, 0.0000000000000000, 0.0530424200000000 ] - [ -0.0003377500000000, 0.0000000000000000, 0.0000013800000000 ] - [ 0.0013208600000000, 0.0000000000000000, 0.0022307200000000 ] - [ -0.0002921200000000, 0.0000000000000000, -0.0000007000000000 ] - [ 0.0005646400000000, 0.0003109500000000, -0.0013495200000000 ] - [ 0.0005646400000000, -0.0003109500000000, -0.0013495200000000 ] - [ 0.0004576800000000, 0.0001237600000000, 0.0005911700000000 ] - [ 0.0004576800000000, -0.0001237600000000, 0.0005911700000000 ] - [ 0.0395234300000000, 0.0000000000000000, 0.0242422200000000 ] - [ -0.0003668300000000, 0.0000000000000000, 0.0003352100000000 ] - [ 0.0039535500000000, 0.0000000000000000, 0.0042299100000000 ] - [ -0.0002941600000000, 0.0000000000000000, -0.0003440200000000 ] - [ 0.0007480500000000, -0.0004545000000000, -0.0010716800000000 ] - [ 0.0007480500000000, 0.0004545000000000, -0.0010716800000000 ] - [ -0.0001669000000000, 0.0008043400000000, 0.0019288300000000 ] - [ -0.0001669000000000, -0.0008043400000000, 0.0019288300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015859600000000, -0.0010673500000000, -0.0036273900000000 ] - [ -0.0003914400000000, -0.0000404200000000, -0.0000427200000000 ] - [ -0.0002405900000000, -0.0000597100000000, -0.0003497500000000 ] - [ 0.0014123900000000, -0.0002675700000000, -0.0020962100000000 ] - [ 0.0001439200000000, 0.0004934600000000, 0.0017110000000000 ] - [ 0.0002930700000000, 0.0000884700000000, 0.0001600800000000 ] - [ 0.0008535600000000, -0.0031584400000000, 0.0026410700000000 ] - [ 0.0003171200000000, 0.0000372100000000, 0.0001639800000000 ] - [ 0.0001439200000000, -0.0004934600000000, 0.0017110000000000 ] - [ 0.0002930700000000, -0.0000884700000000, 0.0001600800000000 ] - [ 0.0008535600000000, 0.0031584400000000, 0.0026410700000000 ] - [ 0.0003171200000000, -0.0000372100000000, 0.0001639800000000 ] - [ -0.0003914400000000, 0.0000404200000000, -0.0000427200000000 ] - [ -0.0015859600000000, 0.0010673500000000, -0.0036273900000000 ] - [ 0.0014123900000000, 0.0002675700000000, -0.0020962100000000 ] - [ -0.0002405900000000, 0.0000597100000000, -0.0003497500000000 ] - [ -0.0001474900000000, 0.0023306900000000, 0.0000066100000000 ] - [ -0.0001474900000000, -0.0023306900000000, 0.0000066100000000 ] - [ -0.0001753600000000, -0.0002963600000000, -0.0006815800000000 ] - [ -0.0001753600000000, 0.0002963600000000, -0.0006815800000000 ] - [ -0.0005719500000000, 0.0000000000000000, 0.0051212100000000 ] - [ 0.0001426600000000, 0.0000000000000000, 0.0000528100000000 ] - [ 0.0020827800000000, 0.0000000000000000, 0.0024414100000000 ] - [ 0.0001275500000000, 0.0000000000000000, 0.0000862600000000 ] - [ -0.0177270300000000, 0.0000000000000000, -0.0568397400000000 ] - [ 0.0001041300000000, 0.0000000000000000, -0.0008510500000000 ] - [ -0.0007309200000000, 0.0000000000000000, -0.0055941300000000 ] - [ 0.0002441700000000, 0.0000000000000000, 0.0002375800000000 ] - [ -0.0003160400000000, -0.0011447000000000, 0.0009489300000000 ] - [ -0.0003160400000000, 0.0011447000000000, 0.0009489300000000 ] - [ -0.0002606500000000, -0.0012813600000000, 0.0014617600000000 ] - [ -0.0002606500000000, 0.0012813600000000, 0.0014617600000000 ] - [ -0.0223626500000000, 0.0000000000000000, -0.0087416100000000 ] - [ -0.0002203400000000, 0.0000000000000000, 0.0002780300000000 ] - [ 0.0018571700000000, 0.0000000000000000, 0.0052900600000000 ] - [ -0.0001842600000000, 0.0000000000000000, -0.0003351800000000 ] - [ 0.0001636700000000, -0.0004710300000000, -0.0030483700000000 ] - [ 0.0001636700000000, 0.0004710300000000, -0.0030483700000000 ] - [ 0.0007648100000000, 0.0000759900000000, 0.0019623600000000 ] - [ 0.0007648100000000, -0.0000759900000000, 0.0019623600000000 ] - [ -0.0376576800000000, 0.0000000000000000, -0.2419305600000000 ] - [ -0.0003205200000000, 0.0000000000000000, -0.0010320400000000 ] - [ 0.0041598400000000, 0.0000000000000000, 0.0009519700000000 ] - [ -0.0002174100000000, 0.0000000000000000, 0.0008938200000000 ] - [ 0.0008230700000000, -0.0003944200000000, -0.0003280800000000 ] - [ 0.0008230700000000, 0.0003944200000000, -0.0003280800000000 ] - [ -0.0005393800000000, 0.0001146000000000, 0.0007653000000000 ] - [ -0.0005393800000000, -0.0001146000000000, 0.0007653000000000 ] - [ -0.0005663000000000, -0.0043824800000000, 0.0045905500000000 ] - [ -0.0001245100000000, 0.0000912100000000, 0.0004694800000000 ] - [ 0.0033331300000000, 0.0036685500000000, -0.0079150800000000 ] - [ -0.0001417300000000, -0.0001531700000000, -0.0004738100000000 ] - [ 0.0004282400000000, 0.0003341600000000, 0.0001617000000000 ] - [ 0.0004423300000000, 0.0001079900000000, 0.0008089800000000 ] - [ 0.0005419400000000, -0.0007952900000000, -0.0000224300000000 ] - [ 0.0001849700000000, 0.0000001200000000, 0.0003227400000000 ] - [ 0.0004423300000000, -0.0001079900000000, 0.0008089800000000 ] - [ 0.0004282400000000, -0.0003341600000000, 0.0001617000000000 ] - [ 0.0001849700000000, -0.0000001200000000, 0.0003227400000000 ] - [ 0.0005419400000000, 0.0007952900000000, -0.0000224300000000 ] - [ -0.0005663000000000, 0.0043824800000000, 0.0045905500000000 ] - [ -0.0001245100000000, -0.0000912100000000, 0.0004694800000000 ] - [ 0.0033331300000000, -0.0036685500000000, -0.0079150800000000 ] - [ -0.0001417300000000, 0.0001531700000000, -0.0004738100000000 ] - [ -0.0283776400000000, -0.0158857200000000, -0.0192957800000000 ] - [ -0.0000287400000000, -0.0003171600000000, 0.0003201600000000 ] - [ -0.0010160100000000, -0.0003290000000000, 0.0062761900000000 ] - [ -0.0000713100000000, 0.0005515400000000, -0.0000036000000000 ] - [ -0.0001376300000000, -0.0001161600000000, -0.0008350300000000 ] - [ 0.0002361900000000, -0.0015353500000000, -0.0020980400000000 ] - [ -0.0004612100000000, 0.0024024200000000, -0.0011259300000000 ] - [ 0.0000324300000000, 0.0000702500000000, -0.0000398400000000 ] - [ 0.0002361900000000, 0.0015353500000000, -0.0020980400000000 ] - [ -0.0001376300000000, 0.0001161600000000, -0.0008350300000000 ] - [ 0.0000324300000000, -0.0000702500000000, -0.0000398400000000 ] - [ -0.0004612100000000, -0.0024024200000000, -0.0011259300000000 ] - [ -0.0283776400000000, 0.0158857200000000, -0.0192957800000000 ] - [ -0.0000287400000000, 0.0003171600000000, 0.0003201600000000 ] - [ -0.0010160100000000, 0.0003290000000000, 0.0062761900000000 ] - [ -0.0000713100000000, -0.0005515400000000, -0.0000036000000000 ] - [ 0.1213786200000000, 0.0000000000000000, 0.4160144300000000 ] - [ -0.0003916300000000, 0.0000000000000000, -0.0002500300000000 ] - [ -0.0025017600000000, 0.0000000000000000, 0.0022125900000000 ] - [ -0.0005421700000000, 0.0000000000000000, 0.0004837800000000 ] - [ 0.0005229400000000, 0.0005538900000000, 0.0008130000000000 ] - [ 0.0005229400000000, -0.0005538900000000, 0.0008130000000000 ] - [ 0.0009178300000000, 0.0004099900000000, -0.0018132700000000 ] - [ 0.0009178300000000, -0.0004099900000000, -0.0018132700000000 ] - [ 0.0126933900000000, 0.0000000000000000, 0.0144051500000000 ] - [ -0.0001762100000000, 0.0000000000000000, 0.0010934900000000 ] - [ 0.0043726700000000, 0.0000000000000000, -0.0051466300000000 ] - [ -0.0001210800000000, 0.0000000000000000, -0.0008538900000000 ] - [ 0.0004793400000000, 0.0011919600000000, 0.0000751400000000 ] - [ 0.0004793400000000, -0.0011919600000000, 0.0000751400000000 ] - [ -0.0000997900000000, 0.0001232200000000, -0.0006351600000000 ] - [ -0.0000997900000000, -0.0001232200000000, -0.0006351600000000 ] - [ 0.0071938600000000, 0.0000000000000000, -0.0018736400000000 ] - [ 0.0003350000000000, 0.0000000000000000, -0.0002546200000000 ] - [ -0.0012939100000000, 0.0000000000000000, -0.0049230700000000 ] - [ 0.0003663400000000, 0.0000000000000000, 0.0001581600000000 ] - [ -0.0001764200000000, -0.0006385300000000, 0.0021443500000000 ] - [ -0.0001764200000000, 0.0006385300000000, 0.0021443500000000 ] - [ -0.0015626100000000, -0.0009224300000000, -0.0008047300000000 ] - [ -0.0015626100000000, 0.0009224300000000, -0.0008047300000000 ] - [ 0.0242014500000000, 0.0000000000000000, -0.0515258700000000 ] - [ -0.0003904400000000, 0.0000000000000000, 0.0002866500000000 ] - [ -0.0020211200000000, 0.0000000000000000, -0.0025047500000000 ] - [ -0.0004354900000000, 0.0000000000000000, -0.0002856400000000 ] - [ 0.0001681800000000, -0.0003025600000000, 0.0010492800000000 ] - [ 0.0001681800000000, 0.0003025600000000, 0.0010492800000000 ] - [ 0.0002714700000000, -0.0001240100000000, -0.0002980500000000 ] - [ 0.0002714700000000, 0.0001240100000000, -0.0002980500000000 ] - [ -0.0394866000000000, 0.0000000000000000, -0.0228078700000000 ] - [ -0.0003172800000000, 0.0000000000000000, 0.0006713700000000 ] - [ -0.0045986800000000, 0.0000000000000000, -0.0051974300000000 ] - [ -0.0003874500000000, 0.0000000000000000, -0.0006612500000000 ] - [ -0.0000568800000000, 0.0004545300000000, 0.0000579900000000 ] - [ -0.0000568800000000, -0.0004545300000000, 0.0000579900000000 ] - [ 0.0008455600000000, -0.0008022700000000, -0.0009106800000000 ] - [ 0.0008455600000000, 0.0008022700000000, -0.0009106800000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012522700000000, 0.0018040300000000, 0.0012290200000000 ] - [ -0.0003692900000000, 0.0000140900000000, 0.0001141400000000 ] - [ -0.0002397100000000, -0.0003344600000000, -0.0001851500000000 ] - [ 0.0024382800000000, -0.0010235000000000, -0.0003678900000000 ] - [ 0.0004292900000000, 0.0010941700000000, 0.0008108700000000 ] - [ 0.0003819800000000, 0.0000986800000000, 0.0000095400000000 ] - [ -0.0006008600000000, 0.0010693700000000, -0.0007534200000000 ] - [ 0.0001914800000000, -0.0002504000000000, 0.0000321100000000 ] - [ 0.0004292900000000, -0.0010941700000000, 0.0008108700000000 ] - [ 0.0003819800000000, -0.0000986800000000, 0.0000095400000000 ] - [ -0.0006008600000000, -0.0010693700000000, -0.0007534200000000 ] - [ 0.0001914800000000, 0.0002504000000000, 0.0000321100000000 ] - [ -0.0003692900000000, -0.0000140900000000, 0.0001141400000000 ] - [ -0.0012522700000000, -0.0018040300000000, 0.0012290200000000 ] - [ 0.0024382800000000, 0.0010235000000000, -0.0003678900000000 ] - [ -0.0002397100000000, 0.0003344600000000, -0.0001851500000000 ] - [ 0.0002464000000000, 0.0004668400000000, -0.0000247700000000 ] - [ 0.0002464000000000, -0.0004668400000000, -0.0000247700000000 ] - [ -0.0007357800000000, -0.0000708000000000, -0.0001378800000000 ] - [ -0.0007357800000000, 0.0000708000000000, -0.0001378800000000 ] - [ 0.0017999600000000, 0.0000000000000000, -0.0007250400000000 ] - [ 0.0001847400000000, 0.0000000000000000, -0.0000524000000000 ] - [ -0.0025105500000000, 0.0000000000000000, 0.0007821400000000 ] - [ 0.0000841800000000, 0.0000000000000000, 0.0000812800000000 ] - [ 0.0837903000000000, 0.0000000000000000, -0.0239790400000000 ] - [ 0.0002982800000000, 0.0000000000000000, -0.0004717600000000 ] - [ -0.0044865100000000, 0.0000000000000000, -0.0000025500000000 ] - [ 0.0000900000000000, 0.0000000000000000, 0.0003244200000000 ] - [ 0.0009591200000000, 0.0003774900000000, 0.0004515700000000 ] - [ 0.0009591200000000, -0.0003774900000000, 0.0004515700000000 ] - [ -0.0006057400000000, -0.0002379300000000, 0.0000681100000000 ] - [ -0.0006057400000000, 0.0002379300000000, 0.0000681100000000 ] - [ 0.0714994100000000, 0.0000000000000000, 0.0326508800000000 ] - [ 0.0000220000000000, 0.0000000000000000, 0.0005311300000000 ] - [ -0.0021907200000000, 0.0000000000000000, -0.0005948700000000 ] - [ -0.0003683600000000, 0.0000000000000000, -0.0005636400000000 ] - [ 0.0016566600000000, 0.0006685000000000, -0.0007767000000000 ] - [ 0.0016566600000000, -0.0006685000000000, -0.0007767000000000 ] - [ -0.0003493500000000, -0.0000401200000000, 0.0005168900000000 ] - [ -0.0003493500000000, 0.0000401200000000, 0.0005168900000000 ] - [ -0.0111767400000000, 0.0000000000000000, -0.0090456500000000 ] - [ -0.0003337300000000, 0.0000000000000000, -0.0008071400000000 ] - [ 0.0016158300000000, 0.0000000000000000, -0.0020956500000000 ] - [ -0.0002490700000000, 0.0000000000000000, 0.0006917400000000 ] - [ 0.0019538500000000, -0.0009333600000000, 0.0009543600000000 ] - [ 0.0019538500000000, 0.0009333600000000, 0.0009543600000000 ] - [ -0.0002886000000000, 0.0000840000000000, -0.0005887200000000 ] - [ -0.0002886000000000, -0.0000840000000000, -0.0005887200000000 ] - [ 0.0020406100000000, -0.0013951000000000, 0.0009600600000000 ] - [ -0.0001172300000000, 0.0001513200000000, 0.0004075700000000 ] - [ -0.0024841200000000, -0.0011894300000000, 0.0010131400000000 ] - [ -0.0002209400000000, -0.0001564700000000, -0.0003609100000000 ] - [ 0.0001956300000000, 0.0002640600000000, -0.0002785200000000 ] - [ 0.0000464000000000, 0.0000675000000000, -0.0003144500000000 ] - [ -0.0002455200000000, -0.0004278800000000, 0.0006618600000000 ] - [ -0.0000986100000000, 0.0000466900000000, 0.0007185100000000 ] - [ 0.0000464000000000, -0.0000675000000000, -0.0003144500000000 ] - [ 0.0001956300000000, -0.0002640600000000, -0.0002785200000000 ] - [ -0.0000986100000000, -0.0000466900000000, 0.0007185100000000 ] - [ -0.0002455200000000, 0.0004278800000000, 0.0006618600000000 ] - [ 0.0020406100000000, 0.0013951000000000, 0.0009600600000000 ] - [ -0.0001172300000000, -0.0001513200000000, 0.0004075700000000 ] - [ -0.0024841200000000, 0.0011894300000000, 0.0010131400000000 ] - [ -0.0002209400000000, 0.0001564700000000, -0.0003609100000000 ] - [ -0.0062468300000000, -0.0052540300000000, -0.0093295600000000 ] - [ -0.0001500200000000, -0.0005028500000000, 0.0001915200000000 ] - [ 0.0036465800000000, 0.0007642500000000, -0.0006092200000000 ] - [ 0.0000801500000000, 0.0005602800000000, -0.0001476600000000 ] - [ -0.0001409200000000, -0.0007131300000000, -0.0002523000000000 ] - [ -0.0005468500000000, -0.0001192500000000, -0.0001011400000000 ] - [ 0.0008473800000000, 0.0009192100000000, -0.0001261900000000 ] - [ 0.0003010000000000, 0.0003846200000000, -0.0001286600000000 ] - [ -0.0005468500000000, 0.0001192500000000, -0.0001011400000000 ] - [ -0.0001409200000000, 0.0007131300000000, -0.0002523000000000 ] - [ 0.0003010000000000, -0.0003846200000000, -0.0001286600000000 ] - [ 0.0008473800000000, -0.0009192100000000, -0.0001261900000000 ] - [ -0.0062468300000000, 0.0052540300000000, -0.0093295600000000 ] - [ -0.0001500200000000, 0.0005028500000000, 0.0001915200000000 ] - [ 0.0036465800000000, -0.0007642500000000, -0.0006092200000000 ] - [ 0.0000801500000000, -0.0005602800000000, -0.0001476600000000 ] - [ 0.0480820100000000, 0.0000000000000000, -0.0133117800000000 ] - [ -0.0005284200000000, 0.0000000000000000, -0.0004683600000000 ] - [ 0.0017247700000000, 0.0000000000000000, 0.0049760000000000 ] - [ -0.0004672500000000, 0.0000000000000000, 0.0005249300000000 ] - [ -0.0003261500000000, 0.0002825300000000, 0.0001665500000000 ] - [ -0.0003261500000000, -0.0002825300000000, 0.0001665500000000 ] - [ 0.0009473300000000, -0.0000625900000000, -0.0007486200000000 ] - [ 0.0009473300000000, 0.0000625900000000, -0.0007486200000000 ] - [ -0.2086558500000000, 0.0000000000000000, 0.0177300200000000 ] - [ -0.0002595000000000, 0.0000000000000000, 0.0008541100000000 ] - [ 0.0019384800000000, 0.0000000000000000, -0.0008672700000000 ] - [ -0.0000632200000000, 0.0000000000000000, -0.0007597800000000 ] - [ -0.0003727800000000, -0.0005168500000000, -0.0006271000000000 ] - [ -0.0003727800000000, 0.0005168500000000, -0.0006271000000000 ] - [ 0.0003241100000000, 0.0000899200000000, 0.0007094400000000 ] - [ 0.0003241100000000, -0.0000899200000000, 0.0007094400000000 ] - [ -0.0089994100000000, 0.0000000000000000, -0.0281962300000000 ] - [ 0.0002705500000000, 0.0000000000000000, -0.0003235900000000 ] - [ 0.0016206300000000, 0.0000000000000000, 0.0013361700000000 ] - [ 0.0004948800000000, 0.0000000000000000, 0.0003451300000000 ] - [ -0.0006866400000000, -0.0008998000000000, 0.0006092100000000 ] - [ -0.0006866400000000, 0.0008998000000000, 0.0006092100000000 ] - [ -0.0003656600000000, 0.0003236500000000, 0.0000950100000000 ] - [ -0.0003656600000000, -0.0003236500000000, 0.0000950100000000 ] - [ 0.0205070300000000, 0.0000000000000000, 0.0340974800000000 ] - [ -0.0004885500000000, 0.0000000000000000, 0.0001528900000000 ] - [ 0.0009819500000000, 0.0000000000000000, 0.0004724300000000 ] - [ -0.0003110400000000, 0.0000000000000000, -0.0001734200000000 ] - [ -0.0010863100000000, 0.0001145600000000, 0.0000961100000000 ] - [ -0.0010863100000000, -0.0001145600000000, 0.0000961100000000 ] - [ 0.0008772300000000, -0.0000306500000000, 0.0001578800000000 ] - [ 0.0008772300000000, 0.0000306500000000, 0.0001578800000000 ] - [ 0.0078136500000000, 0.0000000000000000, 0.0023265800000000 ] - [ -0.0002481500000000, 0.0000000000000000, 0.0005160000000000 ] - [ -0.0026810000000000, 0.0000000000000000, -0.0021101600000000 ] - [ -0.0004225400000000, 0.0000000000000000, -0.0005311500000000 ] - [ 0.0000761800000000, 0.0012990900000000, -0.0010114500000000 ] - [ 0.0000761800000000, -0.0012990900000000, -0.0010114500000000 ] - [ 0.0007015100000000, -0.0003415200000000, 0.0002399100000000 ] - [ 0.0007015100000000, 0.0003415200000000, 0.0002399100000000 ]- atom: 89 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006422100000000, -0.0014602400000000, -0.0010858300000000 ] - [ -0.0002415800000000, 0.0003168800000000, 0.0000219300000000 ] - [ -0.0003732200000000, 0.0000029000000000, 0.0000491900000000 ] - [ -0.0031191800000000, 0.0008412400000000, 0.0001397300000000 ] - [ 0.0001788000000000, -0.0007436900000000, -0.0009278300000000 ] - [ 0.0002300000000000, 0.0002320400000000, -0.0001443000000000 ] - [ 0.0012178900000000, -0.0013997600000000, 0.0008885000000000 ] - [ 0.0004220600000000, -0.0000810200000000, 0.0001039300000000 ] - [ 0.0001788000000000, 0.0007436900000000, -0.0009278300000000 ] - [ 0.0002300000000000, -0.0002320400000000, -0.0001443000000000 ] - [ 0.0012178900000000, 0.0013997600000000, 0.0008885000000000 ] - [ 0.0004220600000000, 0.0000810200000000, 0.0001039300000000 ] - [ -0.0002415800000000, -0.0003168800000000, 0.0000219300000000 ] - [ 0.0006422100000000, 0.0014602400000000, -0.0010858300000000 ] - [ -0.0031191800000000, -0.0008412400000000, 0.0001397300000000 ] - [ -0.0003732200000000, -0.0000029000000000, 0.0000491900000000 ] - [ -0.0005337900000000, -0.0004645500000000, 0.0001482600000000 ] - [ -0.0005337900000000, 0.0004645500000000, 0.0001482600000000 ] - [ 0.0004497200000000, 0.0000765000000000, 0.0000140200000000 ] - [ 0.0004497200000000, -0.0000765000000000, 0.0000140200000000 ] - [ -0.0014950200000000, 0.0000000000000000, 0.0006123300000000 ] - [ 0.0001033400000000, 0.0000000000000000, -0.0000791100000000 ] - [ 0.0027743800000000, 0.0000000000000000, -0.0006636600000000 ] - [ 0.0002026700000000, 0.0000000000000000, 0.0000475800000000 ] - [ -0.0815072000000000, 0.0000000000000000, 0.0196555200000000 ] - [ 0.0000146000000000, 0.0000000000000000, -0.0002606800000000 ] - [ 0.0047967300000000, 0.0000000000000000, 0.0007594400000000 ] - [ 0.0002223400000000, 0.0000000000000000, 0.0004077500000000 ] - [ -0.0012647000000000, -0.0003843800000000, 0.0002809200000000 ] - [ -0.0012647000000000, 0.0003843800000000, 0.0002809200000000 ] - [ 0.0002937100000000, 0.0002337200000000, -0.0007939100000000 ] - [ 0.0002937100000000, -0.0002337200000000, -0.0007939100000000 ] - [ -0.0728739500000000, 0.0000000000000000, -0.0320902500000000 ] - [ -0.0004899000000000, 0.0000000000000000, 0.0006300000000000 ] - [ 0.0017156000000000, 0.0000000000000000, -0.0005496900000000 ] - [ -0.0000999100000000, 0.0000000000000000, -0.0005971400000000 ] - [ -0.0011751100000000, -0.0006697800000000, -0.0003940000000000 ] - [ -0.0011751100000000, 0.0006697800000000, -0.0003940000000000 ] - [ 0.0008195100000000, 0.0000407400000000, 0.0006538500000000 ] - [ 0.0008195100000000, -0.0000407400000000, 0.0006538500000000 ] - [ 0.0106772400000000, 0.0000000000000000, 0.0074578400000000 ] - [ -0.0002793600000000, 0.0000000000000000, -0.0006260100000000 ] - [ -0.0022410200000000, 0.0000000000000000, 0.0035561800000000 ] - [ -0.0003656200000000, 0.0000000000000000, 0.0007420000000000 ] - [ -0.0013489900000000, 0.0009294000000000, 0.0004694000000000 ] - [ -0.0013489900000000, -0.0009294000000000, 0.0004694000000000 ] - [ 0.0009058500000000, -0.0000831700000000, -0.0008385100000000 ] - [ 0.0009058500000000, 0.0000831700000000, -0.0008385100000000 ] - [ -0.0023716700000000, 0.0017182800000000, -0.0001929600000000 ] - [ -0.0001980700000000, 0.0001681400000000, 0.0003446400000000 ] - [ 0.0021681600000000, 0.0008678900000000, -0.0017721200000000 ] - [ -0.0000939900000000, -0.0001629100000000, -0.0003912900000000 ] - [ 0.0001221200000000, 0.0000559500000000, -0.0004711100000000 ] - [ 0.0002722400000000, 0.0002522200000000, -0.0004322400000000 ] - [ 0.0005603600000000, 0.0001061300000000, 0.0000852100000000 ] - [ 0.0004154500000000, -0.0003660500000000, 0.0000325100000000 ] - [ 0.0002722400000000, -0.0002522200000000, -0.0004322400000000 ] - [ 0.0001221200000000, -0.0000559500000000, -0.0004711100000000 ] - [ 0.0004154500000000, 0.0003660500000000, 0.0000325100000000 ] - [ 0.0005603600000000, -0.0001061300000000, 0.0000852100000000 ] - [ -0.0023716700000000, -0.0017182800000000, -0.0001929600000000 ] - [ -0.0001980700000000, -0.0001681400000000, 0.0003446400000000 ] - [ 0.0021681600000000, -0.0008678900000000, -0.0017721200000000 ] - [ -0.0000939900000000, 0.0001629100000000, -0.0003912900000000 ] - [ 0.0061461000000000, 0.0040881800000000, 0.0096552900000000 ] - [ 0.0000533000000000, -0.0005917100000000, 0.0001573500000000 ] - [ -0.0037459600000000, 0.0003363200000000, 0.0002559500000000 ] - [ -0.0001770400000000, 0.0005341900000000, -0.0001998700000000 ] - [ 0.0002376100000000, -0.0003793400000000, -0.0000983900000000 ] - [ 0.0006390900000000, -0.0009797100000000, -0.0002524100000000 ] - [ -0.0007408000000000, 0.0001834100000000, 0.0004742500000000 ] - [ -0.0002026000000000, 0.0007082200000000, 0.0004774000000000 ] - [ 0.0006390900000000, 0.0009797100000000, -0.0002524100000000 ] - [ 0.0002376100000000, 0.0003793400000000, -0.0000983900000000 ] - [ -0.0002026000000000, -0.0007082200000000, 0.0004774000000000 ] - [ -0.0007408000000000, -0.0001834100000000, 0.0004742500000000 ] - [ 0.0061461000000000, -0.0040881800000000, 0.0096552900000000 ] - [ 0.0000533000000000, 0.0005917100000000, 0.0001573500000000 ] - [ -0.0037459600000000, -0.0003363200000000, 0.0002559500000000 ] - [ -0.0001770400000000, -0.0005341900000000, -0.0001998700000000 ] - [ -0.0478473000000000, 0.0000000000000000, 0.0120174900000000 ] - [ -0.0004491800000000, 0.0000000000000000, -0.0005480000000000 ] - [ -0.0027061600000000, 0.0000000000000000, -0.0040027000000000 ] - [ -0.0005091500000000, 0.0000000000000000, 0.0004924500000000 ] - [ 0.0013045100000000, -0.0002748000000000, 0.0008551500000000 ] - [ 0.0013045100000000, 0.0002748000000000, 0.0008551500000000 ] - [ 0.0000325300000000, 0.0000631800000000, -0.0002725300000000 ] - [ 0.0000325300000000, -0.0000631800000000, -0.0002725300000000 ] - [ 0.2057035400000000, 0.0000000000000000, -0.0119183900000000 ] - [ -0.0000142300000000, 0.0000000000000000, 0.0007013400000000 ] - [ -0.0022085100000000, 0.0000000000000000, -0.0007082900000000 ] - [ -0.0002100900000000, 0.0000000000000000, -0.0007949400000000 ] - [ 0.0006441600000000, 0.0005191400000000, -0.0009226400000000 ] - [ 0.0006441600000000, -0.0005191400000000, -0.0009226400000000 ] - [ -0.0000479600000000, -0.0000881300000000, 0.0008391300000000 ] - [ -0.0000479600000000, 0.0000881300000000, 0.0008391300000000 ] - [ 0.0099736200000000, 0.0000000000000000, 0.0274770800000000 ] - [ 0.0005492300000000, 0.0000000000000000, -0.0003608400000000 ] - [ -0.0008020100000000, 0.0000000000000000, -0.0006567600000000 ] - [ 0.0003222300000000, 0.0000000000000000, 0.0003381600000000 ] - [ -0.0001361000000000, 0.0008948000000000, 0.0000815800000000 ] - [ -0.0001361000000000, -0.0008948000000000, 0.0000815800000000 ] - [ -0.0004534300000000, -0.0003276000000000, -0.0007837600000000 ] - [ -0.0004534300000000, 0.0003276000000000, -0.0007837600000000 ] - [ -0.0209945400000000, 0.0000000000000000, -0.0332513900000000 ] - [ -0.0002403300000000, 0.0000000000000000, 0.0001349400000000 ] - [ -0.0017023400000000, 0.0000000000000000, -0.0007751000000000 ] - [ -0.0004167300000000, 0.0000000000000000, -0.0001136900000000 ] - [ 0.0018131700000000, -0.0001086300000000, -0.0003799100000000 ] - [ 0.0018131700000000, 0.0001086300000000, -0.0003799100000000 ] - [ -0.0001487200000000, 0.0000288000000000, 0.0001253200000000 ] - [ -0.0001487200000000, -0.0000288000000000, 0.0001253200000000 ] - [ -0.0084915800000000, 0.0000000000000000, -0.0012736500000000 ] - [ -0.0004359000000000, 0.0000000000000000, 0.0004923200000000 ] - [ 0.0020035900000000, 0.0000000000000000, 0.0010779000000000 ] - [ -0.0002600400000000, 0.0000000000000000, -0.0004777500000000 ] - [ 0.0006134900000000, -0.0013031200000000, 0.0000110100000000 ] - [ 0.0006134900000000, 0.0013031200000000, 0.0000110100000000 ] - [ -0.0000186300000000, 0.0003404300000000, 0.0007629900000000 ] - [ -0.0000186300000000, -0.0003404300000000, 0.0007629900000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006830300000000, 0.0005713200000000, 0.0000448400000000 ] - [ -0.0003926100000000, -0.0003656400000000, 0.0001400900000000 ] - [ -0.0004505100000000, -0.0009682500000000, -0.0002657800000000 ] - [ -0.0015164600000000, 0.0048995300000000, -0.0013230600000000 ] - [ 0.0003601400000000, 0.0007180300000000, -0.0001597100000000 ] - [ 0.0002754300000000, -0.0003274800000000, 0.0000476000000000 ] - [ 0.0002479400000000, 0.0003721600000000, 0.0000816900000000 ] - [ 0.0002720000000000, -0.0006211000000000, 0.0000193300000000 ] - [ 0.0002496700000000, 0.0003647600000000, 0.0000352100000000 ] - [ 0.0003377600000000, -0.0006588100000000, -0.0001834900000000 ] - [ 0.0003702600000000, 0.0007179700000000, 0.0000561100000000 ] - [ 0.0003414200000000, -0.0002896000000000, 0.0001140900000000 ] - [ -0.0002224000000000, -0.0007009400000000, -0.0000047000000000 ] - [ -0.0012974800000000, 0.0002474700000000, 0.0000876900000000 ] - [ 0.0007049800000000, 0.0049937400000000, 0.0010477400000000 ] - [ -0.0001628900000000, -0.0006358900000000, 0.0001362900000000 ] - [ 0.0000465500000000, -0.0013103400000000, -0.0005277100000000 ] - [ -0.0003379800000000, -0.0013092200000000, 0.0006586400000000 ] - [ -0.0004150100000000, -0.0002256900000000, -0.0001768100000000 ] - [ 0.0001310300000000, -0.0002231600000000, 0.0000569100000000 ] - [ 0.0001476600000000, 0.0005736200000000, -0.0000555800000000 ] - [ 0.0001436300000000, -0.0004826900000000, -0.0000668300000000 ] - [ 0.0001372200000000, 0.0007037400000000, 0.0000652400000000 ] - [ 0.0001436900000000, -0.0005235800000000, 0.0000645200000000 ] - [ -0.0000845900000000, 0.0491684800000000, -0.0002516500000000 ] - [ 0.0001552900000000, -0.0011651900000000, -0.0003643500000000 ] - [ 0.0001588800000000, 0.0020831100000000, 0.0003688500000000 ] - [ 0.0001562100000000, -0.0009463800000000, 0.0003668700000000 ] - [ 0.0003209000000000, -0.0001274400000000, 0.0014692100000000 ] - [ -0.0006379000000000, -0.0001150900000000, -0.0007542300000000 ] - [ -0.0002527900000000, -0.0000515200000000, -0.0003628500000000 ] - [ -0.0000570200000000, -0.0000402100000000, -0.0003663600000000 ] - [ -0.0005472500000000, 0.0422039200000000, 0.0000112400000000 ] - [ -0.0002346500000000, -0.0004506200000000, 0.0005792600000000 ] - [ -0.0002347900000000, 0.0002648600000000, -0.0005791600000000 ] - [ -0.0002339900000000, -0.0002138900000000, -0.0005802000000000 ] - [ 0.0028169200000000, -0.0005533400000000, 0.0002228700000000 ] - [ -0.0023836500000000, -0.0005579000000000, -0.0013938500000000 ] - [ -0.0004134100000000, 0.0000474700000000, -0.0001528300000000 ] - [ 0.0008886200000000, 0.0000493700000000, 0.0013227200000000 ] - [ -0.0002752400000000, 0.0007348700000000, -0.0007234700000000 ] - [ -0.0003081600000000, -0.0003482400000000, -0.0007162700000000 ] - [ -0.0003071900000000, 0.0001752600000000, 0.0007211100000000 ] - [ -0.0003068600000000, -0.0002634000000000, 0.0007171800000000 ] - [ -0.0005588600000000, -0.0014007500000000, 0.0030796400000000 ] - [ 0.0011870700000000, -0.0014205800000000, -0.0016811800000000 ] - [ 0.0006156300000000, 0.0000204100000000, -0.0009504100000000 ] - [ 0.0000010900000000, 0.0000221400000000, -0.0004792000000000 ] - [ -0.0037166600000000, 0.0032762500000000, -0.0005631700000000 ] - [ -0.0000441900000000, -0.0000714000000000, 0.0005522200000000 ] - [ 0.0001269000000000, 0.0002243100000000, -0.0006511600000000 ] - [ -0.0002512000000000, -0.0004005900000000, -0.0002399900000000 ] - [ 0.0000976600000000, 0.0000609800000000, -0.0004953400000000 ] - [ 0.0000968600000000, 0.0000629700000000, -0.0001156200000000 ] - [ -0.0002543700000000, 0.0000229800000000, 0.0010013500000000 ] - [ 0.0005837100000000, -0.0005407900000000, -0.0002574100000000 ] - [ 0.0002208600000000, -0.0002575500000000, -0.0006322700000000 ] - [ 0.0002177600000000, -0.0002563000000000, -0.0002572500000000 ] - [ -0.0002635400000000, -0.0002196100000000, 0.0010034600000000 ] - [ 0.0005755800000000, 0.0003495700000000, -0.0002591600000000 ] - [ 0.0034076700000000, 0.0029515400000000, 0.0013019300000000 ] - [ -0.0002706500000000, -0.0003909000000000, 0.0002012600000000 ] - [ -0.0004334500000000, 0.0005368400000000, -0.0001103200000000 ] - [ -0.0000640200000000, -0.0000813100000000, -0.0005119900000000 ] - [ -0.0073730700000000, 0.0001381200000000, 0.0236286700000000 ] - [ -0.0000324500000000, 0.0003353700000000, 0.0001710800000000 ] - [ -0.0007956600000000, -0.0006588800000000, -0.0006068600000000 ] - [ -0.0000070200000000, 0.0012893100000000, -0.0000419300000000 ] - [ -0.0000310900000000, -0.0001171800000000, -0.0004267400000000 ] - [ 0.0001306900000000, -0.0009323500000000, -0.0002157100000000 ] - [ 0.0002579300000000, 0.0002772200000000, -0.0002389200000000 ] - [ -0.0002344700000000, 0.0009410900000000, 0.0005979100000000 ] - [ -0.0000342800000000, 0.0001766600000000, -0.0001316100000000 ] - [ 0.0001305800000000, 0.0009728800000000, 0.0000822500000000 ] - [ 0.0003287900000000, -0.0001483000000000, -0.0002433900000000 ] - [ -0.0001585800000000, -0.0008321900000000, 0.0005892300000000 ] - [ 0.0073395100000000, 0.0012076000000000, -0.0234744300000000 ] - [ -0.0000644900000000, 0.0014297400000000, 0.0001742400000000 ] - [ 0.0006853800000000, -0.0017441400000000, 0.0002639500000000 ] - [ -0.0000909600000000, 0.0001952600000000, -0.0003062700000000 ] - [ -0.0005767500000000, -0.0108515900000000, -0.0004710400000000 ] - [ -0.0004880400000000, 0.0004510500000000, -0.0005087500000000 ] - [ -0.0004874100000000, -0.0017355500000000, 0.0005095000000000 ] - [ -0.0004884300000000, 0.0004006200000000, 0.0005085800000000 ] - [ 0.0002035900000000, 0.0000296400000000, -0.0006798000000000 ] - [ 0.0007771100000000, 0.0000241100000000, 0.0017155100000000 ] - [ 0.0004516000000000, -0.0000086000000000, -0.0003848100000000 ] - [ 0.0005255100000000, -0.0000119500000000, -0.0006339100000000 ] - [ 0.0006316800000000, -0.0702154000000000, 0.0016893100000000 ] - [ -0.0001367200000000, 0.0006300300000000, 0.0007770700000000 ] - [ -0.0001380300000000, -0.0006509600000000, -0.0007785700000000 ] - [ -0.0001372400000000, 0.0003529800000000, -0.0007776200000000 ] - [ -0.0003778300000000, 0.0000447600000000, -0.0016708200000000 ] - [ 0.0006588800000000, 0.0000403100000000, 0.0001298500000000 ] - [ 0.0002265800000000, -0.0000175100000000, 0.0011460900000000 ] - [ 0.0000476800000000, -0.0000222000000000, 0.0004034200000000 ] - [ 0.0004633500000000, -0.0131694100000000, -0.0004186200000000 ] - [ 0.0004096700000000, 0.0006306600000000, -0.0003415400000000 ] - [ 0.0004078100000000, -0.0005140200000000, 0.0003388100000000 ] - [ 0.0004080800000000, 0.0004519600000000, 0.0003417900000000 ] - [ -0.0014087000000000, 0.0003701500000000, 0.0004966300000000 ] - [ 0.0006025300000000, 0.0003664400000000, 0.0001847100000000 ] - [ 0.0002766300000000, 0.0007028500000000, 0.0004980400000000 ] - [ -0.0010995300000000, 0.0007032700000000, -0.0011917100000000 ] - [ -0.0004336800000000, -0.0154258100000000, 0.0000679800000000 ] - [ -0.0003635400000000, 0.0003297700000000, 0.0001447400000000 ] - [ -0.0003639600000000, -0.0000030900000000, -0.0001464000000000 ] - [ -0.0003645300000000, 0.0002355800000000, -0.0001441900000000 ] - [ -0.0004866100000000, 0.0025038400000000, -0.0011045700000000 ] - [ 0.0012292900000000, 0.0025431200000000, 0.0008266700000000 ] - [ 0.0005822800000000, 0.0000111200000000, 0.0002363000000000 ] - [ 0.0001428600000000, 0.0000093900000000, 0.0000501600000000 ] - [ -0.0003618500000000, 0.0001092900000000, 0.0005056500000000 ] - [ -0.0003413600000000, 0.0005346700000000, 0.0005042400000000 ] - [ -0.0003443900000000, -0.0030446800000000, -0.0005121300000000 ] - [ -0.0003415500000000, 0.0005333700000000, -0.0005042200000000 ] - [ 0.0012681600000000, 0.0012517800000000, -0.0013973300000000 ] - [ -0.0005970700000000, 0.0012607900000000, 0.0004023400000000 ] - [ 0.0000070400000000, 0.0003607800000000, 0.0008358600000000 ] - [ 0.0006757800000000, 0.0003559800000000, 0.0001695100000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022230700000000, -0.0010544900000000, 0.0003609500000000 ] - [ -0.0002020500000000, 0.0004028800000000, 0.0001270300000000 ] - [ -0.0003838300000000, -0.0003408200000000, 0.0002980600000000 ] - [ -0.0012583700000000, -0.0007524800000000, 0.0044780000000000 ] - [ 0.0009041600000000, -0.0029813000000000, -0.0041669200000000 ] - [ 0.0003506100000000, 0.0003694800000000, -0.0003865900000000 ] - [ -0.0008034000000000, 0.0012526500000000, -0.0008277200000000 ] - [ 0.0003036600000000, -0.0003279300000000, 0.0000262400000000 ] - [ 0.0009041600000000, 0.0029813000000000, -0.0041669200000000 ] - [ 0.0003506100000000, -0.0003694800000000, -0.0003865900000000 ] - [ -0.0008034000000000, -0.0012526500000000, -0.0008277200000000 ] - [ 0.0003036600000000, 0.0003279300000000, 0.0000262400000000 ] - [ -0.0002020500000000, -0.0004028800000000, 0.0001270300000000 ] - [ 0.0022230700000000, 0.0010544900000000, 0.0003609500000000 ] - [ -0.0012583700000000, 0.0007524800000000, 0.0044780000000000 ] - [ -0.0003838300000000, 0.0003408200000000, 0.0002980600000000 ] - [ -0.0000735600000000, -0.0028660300000000, 0.0000482900000000 ] - [ -0.0000735600000000, 0.0028660300000000, 0.0000482900000000 ] - [ -0.0001257400000000, -0.0001613900000000, 0.0004535800000000 ] - [ -0.0001257400000000, 0.0001613900000000, 0.0004535800000000 ] - [ -0.0018073400000000, 0.0000000000000000, -0.0060380500000000 ] - [ 0.0001278900000000, 0.0000000000000000, -0.0002021400000000 ] - [ 0.0044104300000000, 0.0000000000000000, -0.0010320700000000 ] - [ 0.0001934600000000, 0.0000000000000000, 0.0000530200000000 ] - [ -0.0223043500000000, 0.0000000000000000, 0.0691476600000000 ] - [ 0.0001667300000000, 0.0000000000000000, 0.0002265400000000 ] - [ -0.0031452300000000, 0.0000000000000000, 0.0029973000000000 ] - [ 0.0000596900000000, 0.0000000000000000, 0.0004342300000000 ] - [ -0.0010520500000000, 0.0015955200000000, 0.0001395700000000 ] - [ -0.0010520500000000, -0.0015955200000000, 0.0001395700000000 ] - [ 0.0001111200000000, 0.0015749000000000, -0.0024398800000000 ] - [ 0.0001111200000000, -0.0015749000000000, -0.0024398800000000 ] - [ 0.0420534400000000, 0.0000000000000000, 0.2242022700000000 ] - [ -0.0003647800000000, 0.0000000000000000, 0.0010432000000000 ] - [ -0.0007076000000000, 0.0000000000000000, -0.0037219200000000 ] - [ -0.0002738800000000, 0.0000000000000000, -0.0009095500000000 ] - [ -0.0000382900000000, 0.0002524200000000, 0.0019373800000000 ] - [ -0.0000382900000000, -0.0002524200000000, 0.0019373800000000 ] - [ -0.0005463100000000, -0.0000978200000000, -0.0016368300000000 ] - [ -0.0005463100000000, 0.0000978200000000, -0.0016368300000000 ] - [ -0.0117051700000000, 0.0000000000000000, 0.0256478100000000 ] - [ -0.0003327000000000, 0.0000000000000000, -0.0003048800000000 ] - [ -0.0029492000000000, 0.0000000000000000, -0.0044164600000000 ] - [ -0.0004040900000000, 0.0000000000000000, 0.0004381300000000 ] - [ -0.0003902800000000, 0.0010494200000000, 0.0032775900000000 ] - [ -0.0003902800000000, -0.0010494200000000, 0.0032775900000000 ] - [ 0.0010510500000000, -0.0000084700000000, -0.0021797900000000 ] - [ 0.0010510500000000, 0.0000084700000000, -0.0021797900000000 ] - [ -0.0052171400000000, 0.0034026700000000, -0.0041097500000000 ] - [ -0.0002035700000000, 0.0002481100000000, 0.0002370300000000 ] - [ -0.0004271900000000, -0.0010020400000000, 0.0016835600000000 ] - [ -0.0001694200000000, -0.0001794100000000, -0.0002510800000000 ] - [ -0.0001236800000000, -0.0000182400000000, -0.0009943200000000 ] - [ -0.0001029200000000, 0.0003163300000000, -0.0019800400000000 ] - [ 0.0003699100000000, 0.0009428200000000, 0.0010880800000000 ] - [ 0.0001773500000000, -0.0003457900000000, 0.0004590700000000 ] - [ -0.0001029200000000, -0.0003163300000000, -0.0019800400000000 ] - [ -0.0001236800000000, 0.0000182400000000, -0.0009943200000000 ] - [ 0.0001773500000000, 0.0003457900000000, 0.0004590700000000 ] - [ 0.0003699100000000, -0.0009428200000000, 0.0010880800000000 ] - [ -0.0052171400000000, -0.0034026700000000, -0.0041097500000000 ] - [ -0.0002035700000000, -0.0002481100000000, 0.0002370300000000 ] - [ -0.0004271900000000, 0.0010020400000000, 0.0016835600000000 ] - [ -0.0001694200000000, 0.0001794100000000, -0.0002510800000000 ] - [ -0.0147675000000000, 0.0206788800000000, 0.0363479000000000 ] - [ -0.0000624400000000, -0.0008371500000000, 0.0000277700000000 ] - [ 0.0006361100000000, 0.0004234100000000, -0.0026021500000000 ] - [ -0.0000452800000000, 0.0005796500000000, -0.0003486900000000 ] - [ 0.0003835700000000, -0.0011437700000000, 0.0005533900000000 ] - [ 0.0008402900000000, 0.0007890600000000, 0.0020011000000000 ] - [ -0.0011595000000000, -0.0018478700000000, 0.0011309400000000 ] - [ 0.0000133500000000, 0.0011537900000000, 0.0003732700000000 ] - [ 0.0008402900000000, -0.0007890600000000, 0.0020011000000000 ] - [ 0.0003835700000000, 0.0011437700000000, 0.0005533900000000 ] - [ 0.0000133500000000, -0.0011537900000000, 0.0003732700000000 ] - [ -0.0011595000000000, 0.0018478700000000, 0.0011309400000000 ] - [ -0.0147675000000000, -0.0206788800000000, 0.0363479000000000 ] - [ -0.0000624400000000, 0.0008371500000000, 0.0000277700000000 ] - [ 0.0006361100000000, -0.0004234100000000, -0.0026021500000000 ] - [ -0.0000452800000000, -0.0005796500000000, -0.0003486900000000 ] - [ -0.0197061300000000, 0.0000000000000000, -0.0142049600000000 ] - [ -0.0005806000000000, 0.0000000000000000, -0.0008263000000000 ] - [ 0.0042107200000000, 0.0000000000000000, 0.0048832800000000 ] - [ -0.0004458300000000, 0.0000000000000000, 0.0005888700000000 ] - [ 0.0008210300000000, -0.0015406700000000, -0.0003582300000000 ] - [ 0.0008210300000000, 0.0015406700000000, -0.0003582300000000 ] - [ -0.0001328100000000, -0.0003857100000000, 0.0009102900000000 ] - [ -0.0001328100000000, 0.0003857100000000, 0.0009102900000000 ] - [ 0.0101367500000000, 0.0000000000000000, -0.4561523100000000 ] - [ -0.0000609000000000, 0.0000000000000000, 0.0003494100000000 ] - [ -0.0000606800000000, 0.0000000000000000, 0.0009539100000000 ] - [ -0.0001547500000000, 0.0000000000000000, -0.0006353800000000 ] - [ 0.0002842000000000, -0.0009018300000000, -0.0019380600000000 ] - [ 0.0002842000000000, 0.0009018300000000, -0.0019380600000000 ] - [ 0.0002011500000000, -0.0003734500000000, 0.0026236600000000 ] - [ 0.0002011500000000, 0.0003734500000000, 0.0026236600000000 ] - [ -0.0170611400000000, 0.0000000000000000, 0.0639095400000000 ] - [ 0.0005377400000000, 0.0000000000000000, -0.0005051200000000 ] - [ 0.0014520000000000, 0.0000000000000000, 0.0031772700000000 ] - [ 0.0004677400000000, 0.0000000000000000, 0.0005606100000000 ] - [ -0.0004264000000000, 0.0006713100000000, -0.0011400700000000 ] - [ -0.0004264000000000, -0.0006713100000000, -0.0011400700000000 ] - [ 0.0009294100000000, 0.0012699100000000, 0.0006710700000000 ] - [ 0.0009294100000000, -0.0012699100000000, 0.0006710700000000 ] - [ 0.0431277200000000, 0.0000000000000000, 0.0176930700000000 ] - [ -0.0002611400000000, 0.0000000000000000, -0.0000601900000000 ] - [ 0.0012519400000000, 0.0000000000000000, 0.0036132300000000 ] - [ -0.0002900400000000, 0.0000000000000000, 0.0000533400000000 ] - [ 0.0008906000000000, 0.0005406700000000, -0.0019357400000000 ] - [ 0.0008906000000000, -0.0005406700000000, -0.0019357400000000 ] - [ 0.0006061500000000, 0.0001215800000000, 0.0007713100000000 ] - [ 0.0006061500000000, -0.0001215800000000, 0.0007713100000000 ] - [ 0.0040628000000000, 0.0000000000000000, -0.0052436500000000 ] - [ -0.0003634900000000, 0.0000000000000000, 0.0002900000000000 ] - [ 0.0038512600000000, 0.0000000000000000, 0.0079589700000000 ] - [ -0.0002906600000000, 0.0000000000000000, -0.0002625900000000 ] - [ 0.0005193600000000, -0.0006382100000000, -0.0016852200000000 ] - [ 0.0005193600000000, 0.0006382100000000, -0.0016852200000000 ] - [ -0.0003247100000000, 0.0007648100000000, 0.0021028700000000 ] - [ -0.0003247100000000, -0.0007648100000000, 0.0021028700000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0028376000000000, 0.0013761800000000, -0.0002386700000000 ] - [ -0.0004107900000000, -0.0000704400000000, 0.0000065900000000 ] - [ -0.0002304100000000, 0.0000055900000000, -0.0004333000000000 ] - [ 0.0005930000000000, 0.0005048500000000, -0.0046399600000000 ] - [ -0.0002883400000000, 0.0032895600000000, 0.0040170000000000 ] - [ 0.0002616500000000, -0.0000358000000000, 0.0002522900000000 ] - [ 0.0014123500000000, -0.0015812300000000, 0.0009665700000000 ] - [ 0.0003088200000000, -0.0000047900000000, 0.0001120500000000 ] - [ -0.0002883400000000, -0.0032895600000000, 0.0040170000000000 ] - [ 0.0002616500000000, 0.0000358000000000, 0.0002522900000000 ] - [ 0.0014123500000000, 0.0015812300000000, 0.0009665700000000 ] - [ 0.0003088200000000, 0.0000047900000000, 0.0001120500000000 ] - [ -0.0004107900000000, 0.0000704400000000, 0.0000065900000000 ] - [ -0.0028376000000000, -0.0013761800000000, -0.0002386700000000 ] - [ 0.0005930000000000, -0.0005048500000000, -0.0046399600000000 ] - [ -0.0002304100000000, -0.0000055900000000, -0.0004333000000000 ] - [ -0.0002109700000000, 0.0028645100000000, 0.0000659700000000 ] - [ -0.0002109700000000, -0.0028645100000000, 0.0000659700000000 ] - [ -0.0001631700000000, 0.0001557800000000, -0.0005761800000000 ] - [ -0.0001631700000000, -0.0001557800000000, -0.0005761800000000 ] - [ 0.0020734500000000, 0.0000000000000000, 0.0058981100000000 ] - [ 0.0001603300000000, 0.0000000000000000, 0.0000747400000000 ] - [ -0.0040931400000000, 0.0000000000000000, 0.0011755700000000 ] - [ 0.0000933500000000, 0.0000000000000000, 0.0000763500000000 ] - [ 0.0271960000000000, 0.0000000000000000, -0.0745685700000000 ] - [ 0.0001452400000000, 0.0000000000000000, -0.0009584800000000 ] - [ 0.0034555300000000, 0.0000000000000000, -0.0023063400000000 ] - [ 0.0002514400000000, 0.0000000000000000, 0.0002949000000000 ] - [ 0.0007389800000000, -0.0015807200000000, 0.0006071100000000 ] - [ 0.0007389800000000, 0.0015807200000000, 0.0006071100000000 ] - [ -0.0004219700000000, -0.0015639700000000, 0.0017054700000000 ] - [ -0.0004219700000000, 0.0015639700000000, 0.0017054700000000 ] - [ -0.0384052200000000, 0.0000000000000000, -0.2060698300000000 ] - [ -0.0001043400000000, 0.0000000000000000, 0.0001230300000000 ] - [ 0.0002476200000000, 0.0000000000000000, 0.0025359700000000 ] - [ -0.0001962400000000, 0.0000000000000000, -0.0002540800000000 ] - [ 0.0005241000000000, -0.0002548500000000, -0.0030827300000000 ] - [ 0.0005241000000000, 0.0002548500000000, -0.0030827300000000 ] - [ 0.0010122100000000, 0.0000986100000000, 0.0027859400000000 ] - [ 0.0010122100000000, -0.0000986100000000, 0.0027859400000000 ] - [ 0.0110707300000000, 0.0000000000000000, -0.0268921900000000 ] - [ -0.0002814000000000, 0.0000000000000000, -0.0011245400000000 ] - [ 0.0023519300000000, 0.0000000000000000, 0.0058103200000000 ] - [ -0.0002103400000000, 0.0000000000000000, 0.0009924400000000 ] - [ 0.0010042300000000, -0.0010556600000000, -0.0018082500000000 ] - [ 0.0010042300000000, 0.0010556600000000, -0.0018082500000000 ] - [ -0.0004427300000000, 0.0000079300000000, 0.0007435700000000 ] - [ -0.0004427300000000, -0.0000079300000000, 0.0007435700000000 ] - [ 0.0048687300000000, -0.0030725900000000, 0.0048409900000000 ] - [ -0.0001120800000000, 0.0000713400000000, 0.0005151200000000 ] - [ 0.0001067900000000, 0.0006817200000000, -0.0024224100000000 ] - [ -0.0001461700000000, -0.0001403700000000, -0.0004997500000000 ] - [ 0.0004392800000000, 0.0003393700000000, 0.0002426600000000 ] - [ 0.0004154100000000, -0.0000001800000000, 0.0012261100000000 ] - [ -0.0000550400000000, -0.0012543400000000, -0.0003221600000000 ] - [ 0.0001348200000000, 0.0000281000000000, 0.0003006700000000 ] - [ 0.0004154100000000, 0.0000001800000000, 0.0012261100000000 ] - [ 0.0004392800000000, -0.0003393700000000, 0.0002426600000000 ] - [ 0.0001348200000000, -0.0000281000000000, 0.0003006700000000 ] - [ -0.0000550400000000, 0.0012543400000000, -0.0003221600000000 ] - [ 0.0048687300000000, 0.0030725900000000, 0.0048409900000000 ] - [ -0.0001120800000000, -0.0000713400000000, 0.0005151200000000 ] - [ 0.0001067900000000, -0.0006817200000000, -0.0024224100000000 ] - [ -0.0001461700000000, 0.0001403700000000, -0.0004997500000000 ] - [ 0.0150329600000000, -0.0222039800000000, -0.0364402100000000 ] - [ -0.0000349900000000, -0.0002569400000000, 0.0003224300000000 ] - [ -0.0007202900000000, 0.0006687400000000, 0.0022625700000000 ] - [ -0.0000525200000000, 0.0005156800000000, 0.0000033500000000 ] - [ -0.0002853200000000, 0.0000452900000000, -0.0009014600000000 ] - [ -0.0007345100000000, -0.0018683200000000, -0.0023496600000000 ] - [ 0.0012467500000000, 0.0029255400000000, -0.0007862200000000 ] - [ 0.0000874300000000, -0.0000558400000000, -0.0000306500000000 ] - [ -0.0007345100000000, 0.0018683200000000, -0.0023496600000000 ] - [ -0.0002853200000000, -0.0000452900000000, -0.0009014600000000 ] - [ 0.0000874300000000, 0.0000558400000000, -0.0000306500000000 ] - [ 0.0012467500000000, -0.0029255400000000, -0.0007862200000000 ] - [ 0.0150329600000000, 0.0222039800000000, -0.0364402100000000 ] - [ -0.0000349900000000, 0.0002569400000000, 0.0003224300000000 ] - [ -0.0007202900000000, -0.0006687400000000, 0.0022625700000000 ] - [ -0.0000525200000000, -0.0005156800000000, 0.0000033500000000 ] - [ 0.0183809800000000, 0.0000000000000000, 0.0133090200000000 ] - [ -0.0003964900000000, 0.0000000000000000, -0.0001918900000000 ] - [ -0.0052413600000000, 0.0000000000000000, -0.0038498100000000 ] - [ -0.0005313300000000, 0.0000000000000000, 0.0004324900000000 ] - [ 0.0001538800000000, 0.0015293700000000, 0.0013600000000000 ] - [ 0.0001538800000000, -0.0015293700000000, 0.0013600000000000 ] - [ 0.0011106800000000, 0.0003831800000000, -0.0019251600000000 ] - [ 0.0011106800000000, -0.0003831800000000, -0.0019251600000000 ] - [ -0.0194247900000000, 0.0000000000000000, 0.4446565700000000 ] - [ -0.0002135900000000, 0.0000000000000000, 0.0012042600000000 ] - [ -0.0002203000000000, 0.0000000000000000, -0.0024764800000000 ] - [ -0.0001190000000000, 0.0000000000000000, -0.0009148000000000 ] - [ -0.0000110400000000, 0.0008978000000000, 0.0003707200000000 ] - [ -0.0000110400000000, -0.0008978000000000, 0.0003707200000000 ] - [ 0.0000718200000000, 0.0003682800000000, -0.0010603600000000 ] - [ 0.0000718200000000, -0.0003682800000000, -0.0010603600000000 ] - [ 0.0174983800000000, 0.0000000000000000, -0.0633374500000000 ] - [ 0.0002817500000000, 0.0000000000000000, -0.0001815500000000 ] - [ -0.0006294600000000, 0.0000000000000000, -0.0024830600000000 ] - [ 0.0003505700000000, 0.0000000000000000, 0.0001252100000000 ] - [ -0.0003937500000000, -0.0006664600000000, 0.0018247400000000 ] - [ -0.0003937500000000, 0.0006664600000000, 0.0018247400000000 ] - [ -0.0017445700000000, -0.0012637000000000, -0.0013424200000000 ] - [ -0.0017445700000000, 0.0012637000000000, -0.0013424200000000 ] - [ -0.0433541100000000, 0.0000000000000000, -0.0172980000000000 ] - [ -0.0004672000000000, 0.0000000000000000, 0.0003480900000000 ] - [ -0.0019929500000000, 0.0000000000000000, -0.0038796300000000 ] - [ -0.0004375300000000, 0.0000000000000000, -0.0003395100000000 ] - [ -0.0001676800000000, -0.0005213400000000, 0.0016359800000000 ] - [ -0.0001676800000000, 0.0005213400000000, 0.0016359800000000 ] - [ 0.0001262700000000, -0.0001198300000000, -0.0004763600000000 ] - [ 0.0001262700000000, 0.0001198300000000, -0.0004763600000000 ] - [ -0.0047284700000000, 0.0000000000000000, 0.0062130300000000 ] - [ -0.0003197900000000, 0.0000000000000000, 0.0007172300000000 ] - [ -0.0045353600000000, 0.0000000000000000, -0.0089252100000000 ] - [ -0.0003925700000000, 0.0000000000000000, -0.0007431800000000 ] - [ 0.0001677600000000, 0.0006493400000000, 0.0006625900000000 ] - [ 0.0001677600000000, -0.0006493400000000, 0.0006625900000000 ] - [ 0.0010148200000000, -0.0007706400000000, -0.0010909400000000 ] - [ 0.0010148200000000, 0.0007706400000000, -0.0010909400000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010154800000000, 0.0008185300000000, 0.0007084200000000 ] - [ -0.0004221200000000, 0.0000061400000000, 0.0001517100000000 ] - [ -0.0001611000000000, -0.0002212300000000, -0.0001785100000000 ] - [ 0.0010318200000000, -0.0005248900000000, -0.0011422700000000 ] - [ 0.0038998200000000, 0.0003863100000000, 0.0005033700000000 ] - [ 0.0006003300000000, 0.0000291200000000, 0.0000045200000000 ] - [ -0.0024319700000000, 0.0013081400000000, -0.0010963900000000 ] - [ -0.0000532100000000, -0.0002173500000000, -0.0000212300000000 ] - [ 0.0038998200000000, -0.0003863100000000, 0.0005033700000000 ] - [ 0.0006003300000000, -0.0000291200000000, 0.0000045200000000 ] - [ -0.0024319700000000, -0.0013081400000000, -0.0010963900000000 ] - [ -0.0000532100000000, 0.0002173500000000, -0.0000212300000000 ] - [ -0.0004221200000000, -0.0000061400000000, 0.0001517100000000 ] - [ -0.0010154800000000, -0.0008185300000000, 0.0007084200000000 ] - [ 0.0010318200000000, 0.0005248900000000, -0.0011422700000000 ] - [ -0.0001611000000000, 0.0002212300000000, -0.0001785100000000 ] - [ 0.0000709100000000, 0.0004794800000000, 0.0001752400000000 ] - [ 0.0000709100000000, -0.0004794800000000, 0.0001752400000000 ] - [ -0.0005537900000000, 0.0000673300000000, -0.0002793300000000 ] - [ -0.0005537900000000, -0.0000673300000000, -0.0002793300000000 ] - [ 0.0000545000000000, 0.0000000000000000, -0.0043212000000000 ] - [ 0.0001703700000000, 0.0000000000000000, -0.0000651600000000 ] - [ 0.0057888900000000, 0.0000000000000000, -0.0006283800000000 ] - [ 0.0000918900000000, 0.0000000000000000, 0.0000404700000000 ] - [ -0.0010004800000000, 0.0000000000000000, 0.0069964300000000 ] - [ 0.0002677000000000, 0.0000000000000000, -0.0004811400000000 ] - [ -0.0003208300000000, 0.0000000000000000, 0.0008114400000000 ] - [ 0.0001257400000000, 0.0000000000000000, 0.0003767000000000 ] - [ 0.0013970800000000, 0.0016573000000000, 0.0008318000000000 ] - [ 0.0013970800000000, -0.0016573000000000, 0.0008318000000000 ] - [ -0.0009577200000000, -0.0027474700000000, 0.0023512500000000 ] - [ -0.0009577200000000, 0.0027474700000000, 0.0023512500000000 ] - [ 0.2062454500000000, 0.0000000000000000, -0.1597913200000000 ] - [ 0.0001286500000000, 0.0000000000000000, 0.0004052000000000 ] - [ -0.0041215700000000, 0.0000000000000000, 0.0000395100000000 ] - [ -0.0004371500000000, 0.0000000000000000, -0.0004612200000000 ] - [ 0.0007762400000000, 0.0008519100000000, -0.0001539800000000 ] - [ 0.0007762400000000, -0.0008519100000000, -0.0001539800000000 ] - [ -0.0000134800000000, -0.0000429500000000, 0.0018737900000000 ] - [ -0.0000134800000000, 0.0000429500000000, 0.0018737900000000 ] - [ -0.0158598300000000, 0.0000000000000000, 0.0135516100000000 ] - [ -0.0005229400000000, 0.0000000000000000, -0.0008306600000000 ] - [ 0.0018564200000000, 0.0000000000000000, 0.0041760300000000 ] - [ -0.0000750300000000, 0.0000000000000000, 0.0008285800000000 ] - [ 0.0030970400000000, -0.0004395100000000, 0.0001207000000000 ] - [ 0.0030970400000000, 0.0004395100000000, 0.0001207000000000 ] - [ -0.0008109300000000, 0.0000678000000000, 0.0001048200000000 ] - [ -0.0008109300000000, -0.0000678000000000, 0.0001048200000000 ] - [ 0.0007890100000000, -0.0005397000000000, 0.0015354900000000 ] - [ -0.0000854300000000, 0.0001331100000000, 0.0004479200000000 ] - [ -0.0020829800000000, -0.0011604500000000, 0.0009820600000000 ] - [ -0.0002371000000000, -0.0001603400000000, -0.0003845300000000 ] - [ 0.0000596900000000, 0.0003122800000000, -0.0004190500000000 ] - [ -0.0003269100000000, 0.0000747000000000, -0.0009753900000000 ] - [ -0.0000520300000000, -0.0022908000000000, -0.0008759700000000 ] - [ 0.0002527200000000, 0.0001280900000000, 0.0002363900000000 ] - [ -0.0003269100000000, -0.0000747000000000, -0.0009753900000000 ] - [ 0.0000596900000000, -0.0003122800000000, -0.0004190500000000 ] - [ 0.0002527200000000, -0.0001280900000000, 0.0002363900000000 ] - [ -0.0000520300000000, 0.0022908000000000, -0.0008759700000000 ] - [ 0.0007890100000000, 0.0005397000000000, 0.0015354900000000 ] - [ -0.0000854300000000, -0.0001331100000000, 0.0004479200000000 ] - [ -0.0020829800000000, 0.0011604500000000, 0.0009820600000000 ] - [ -0.0002371000000000, 0.0001603400000000, -0.0003845300000000 ] - [ -0.0007133300000000, -0.0017865700000000, -0.0029287800000000 ] - [ -0.0001515400000000, -0.0004650200000000, 0.0001444400000000 ] - [ 0.0016055000000000, 0.0010046100000000, -0.0009159100000000 ] - [ 0.0000780000000000, 0.0005485200000000, -0.0001475600000000 ] - [ -0.0001067400000000, -0.0011886400000000, -0.0001182700000000 ] - [ -0.0000585800000000, 0.0012367800000000, 0.0008237600000000 ] - [ 0.0030058300000000, 0.0054122700000000, -0.0013100700000000 ] - [ 0.0000500900000000, -0.0007200200000000, 0.0001428100000000 ] - [ -0.0000585800000000, -0.0012367800000000, 0.0008237600000000 ] - [ -0.0001067400000000, 0.0011886400000000, -0.0001182700000000 ] - [ 0.0000500900000000, 0.0007200200000000, 0.0001428100000000 ] - [ 0.0030058300000000, -0.0054122700000000, -0.0013100700000000 ] - [ -0.0007133300000000, 0.0017865700000000, -0.0029287800000000 ] - [ -0.0001515400000000, 0.0004650200000000, 0.0001444400000000 ] - [ 0.0016055000000000, -0.0010046100000000, -0.0009159100000000 ] - [ 0.0000780000000000, -0.0005485200000000, -0.0001475600000000 ] - [ 0.0007740600000000, 0.0000000000000000, -0.0073644900000000 ] - [ -0.0004638100000000, 0.0000000000000000, -0.0004339000000000 ] - [ -0.0008025500000000, 0.0000000000000000, -0.0012038000000000 ] - [ -0.0005125000000000, 0.0000000000000000, 0.0004657700000000 ] - [ -0.0011144400000000, 0.0002875200000000, 0.0002777500000000 ] - [ -0.0011144400000000, -0.0002875200000000, 0.0002777500000000 ] - [ 0.0017672400000000, 0.0003308100000000, -0.0016614300000000 ] - [ 0.0017672400000000, -0.0003308100000000, -0.0016614300000000 ] - [ -0.0097624300000000, 0.0000000000000000, -0.0163466200000000 ] - [ -0.0002760100000000, 0.0000000000000000, 0.0009053000000000 ] - [ 0.0010736900000000, 0.0000000000000000, -0.0018180000000000 ] - [ -0.0000511600000000, 0.0000000000000000, -0.0008360400000000 ] - [ -0.0001419800000000, -0.0010076000000000, -0.0007905500000000 ] - [ -0.0001419800000000, 0.0010076000000000, -0.0007905500000000 ] - [ 0.0001832900000000, 0.0006867900000000, -0.0005567900000000 ] - [ 0.0001832900000000, -0.0006867900000000, -0.0005567900000000 ] - [ -0.2722782000000000, 0.0000000000000000, 0.2081582300000000 ] - [ 0.0001049200000000, 0.0000000000000000, -0.0002410400000000 ] - [ 0.0033477400000000, 0.0000000000000000, 0.0011761800000000 ] - [ 0.0005964500000000, 0.0000000000000000, 0.0003107500000000 ] - [ -0.0003010800000000, -0.0006648500000000, 0.0002415300000000 ] - [ -0.0003010800000000, 0.0006648500000000, 0.0002415300000000 ] - [ -0.0007581800000000, -0.0001623200000000, -0.0008186700000000 ] - [ -0.0007581800000000, 0.0001623200000000, -0.0008186700000000 ] - [ 0.0634544300000000, 0.0000000000000000, -0.0308546300000000 ] - [ -0.0004715600000000, 0.0000000000000000, 0.0001400200000000 ] - [ 0.0017959100000000, 0.0000000000000000, -0.0036928300000000 ] - [ -0.0003557000000000, 0.0000000000000000, -0.0002923200000000 ] - [ -0.0009540300000000, -0.0005779700000000, 0.0003224600000000 ] - [ -0.0009540300000000, 0.0005779700000000, 0.0003224600000000 ] - [ 0.0008877300000000, -0.0000273300000000, -0.0001928100000000 ] - [ 0.0008877300000000, 0.0000273300000000, -0.0001928100000000 ] - [ 0.0129400800000000, 0.0000000000000000, -0.0006917700000000 ] - [ -0.0001012600000000, 0.0000000000000000, 0.0005863000000000 ] - [ -0.0035278300000000, 0.0000000000000000, -0.0032010400000000 ] - [ -0.0005521400000000, 0.0000000000000000, -0.0005752300000000 ] - [ -0.0010114800000000, 0.0013028800000000, 0.0001822100000000 ] - [ -0.0010114800000000, -0.0013028800000000, 0.0001822100000000 ] - [ 0.0013013100000000, -0.0004956200000000, 0.0003862000000000 ] - [ 0.0013013100000000, 0.0004956200000000, 0.0003862000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004086400000000, -0.0004827600000000, -0.0005686100000000 ] - [ -0.0001896300000000, 0.0003260200000000, -0.0000158000000000 ] - [ -0.0004521300000000, -0.0001108900000000, 0.0000432800000000 ] - [ -0.0016609800000000, 0.0001990100000000, 0.0010059200000000 ] - [ -0.0033028100000000, -0.0000501600000000, -0.0006337200000000 ] - [ 0.0000098600000000, 0.0003014400000000, -0.0001393100000000 ] - [ 0.0030495800000000, -0.0016254700000000, 0.0012185300000000 ] - [ 0.0006687500000000, -0.0001158900000000, 0.0001560200000000 ] - [ -0.0033028100000000, 0.0000501600000000, -0.0006337200000000 ] - [ 0.0000098600000000, -0.0003014400000000, -0.0001393100000000 ] - [ 0.0030495800000000, 0.0016254700000000, 0.0012185300000000 ] - [ 0.0006687500000000, 0.0001158900000000, 0.0001560200000000 ] - [ -0.0001896300000000, -0.0003260200000000, -0.0000158000000000 ] - [ 0.0004086400000000, 0.0004827600000000, -0.0005686100000000 ] - [ -0.0016609800000000, -0.0001990100000000, 0.0010059200000000 ] - [ -0.0004521300000000, 0.0001108900000000, 0.0000432800000000 ] - [ -0.0003578400000000, -0.0004831100000000, -0.0000509000000000 ] - [ -0.0003578400000000, 0.0004831100000000, -0.0000509000000000 ] - [ 0.0002664300000000, -0.0000628500000000, 0.0001581300000000 ] - [ 0.0002664300000000, 0.0000628500000000, 0.0001581300000000 ] - [ 0.0003305100000000, 0.0000000000000000, 0.0042368200000000 ] - [ 0.0001180000000000, 0.0000000000000000, -0.0000647700000000 ] - [ -0.0063401000000000, 0.0000000000000000, 0.0008567300000000 ] - [ 0.0001942700000000, 0.0000000000000000, 0.0000871000000000 ] - [ 0.0014344400000000, 0.0000000000000000, -0.0077875200000000 ] - [ 0.0000456400000000, 0.0000000000000000, -0.0002497300000000 ] - [ 0.0006177600000000, 0.0000000000000000, -0.0000611400000000 ] - [ 0.0001853300000000, 0.0000000000000000, 0.0003554300000000 ] - [ -0.0016942300000000, -0.0016691500000000, -0.0001074400000000 ] - [ -0.0016942300000000, 0.0016691500000000, -0.0001074400000000 ] - [ 0.0006454800000000, 0.0027613900000000, -0.0030966600000000 ] - [ 0.0006454800000000, -0.0027613900000000, -0.0030966600000000 ] - [ -0.2007359200000000, 0.0000000000000000, 0.1513499500000000 ] - [ -0.0005963700000000, 0.0000000000000000, 0.0007559300000000 ] - [ 0.0036521300000000, 0.0000000000000000, -0.0012064600000000 ] - [ -0.0000314400000000, 0.0000000000000000, -0.0007006300000000 ] - [ -0.0002950200000000, -0.0008476700000000, -0.0010088900000000 ] - [ -0.0002950200000000, 0.0008476700000000, -0.0010088900000000 ] - [ 0.0004792500000000, 0.0000432900000000, -0.0007136600000000 ] - [ 0.0004792500000000, -0.0000432900000000, -0.0007136600000000 ] - [ 0.0152675300000000, 0.0000000000000000, -0.0148865400000000 ] - [ -0.0000893600000000, 0.0000000000000000, -0.0006016900000000 ] - [ -0.0025240700000000, 0.0000000000000000, -0.0027522200000000 ] - [ -0.0005414200000000, 0.0000000000000000, 0.0006038100000000 ] - [ -0.0024949500000000, 0.0004315800000000, 0.0012939000000000 ] - [ -0.0024949500000000, -0.0004315800000000, 0.0012939000000000 ] - [ 0.0014333400000000, -0.0000669400000000, -0.0015412800000000 ] - [ 0.0014333400000000, 0.0000669400000000, -0.0015412800000000 ] - [ -0.0011065200000000, 0.0008581700000000, -0.0007814000000000 ] - [ -0.0002302000000000, 0.0001865200000000, 0.0003043100000000 ] - [ 0.0017644800000000, 0.0008313100000000, -0.0017144600000000 ] - [ -0.0000783000000000, -0.0001589500000000, -0.0003674200000000 ] - [ 0.0002575800000000, 0.0000068900000000, -0.0003314300000000 ] - [ 0.0006462400000000, 0.0002457000000000, 0.0002296600000000 ] - [ 0.0003622800000000, 0.0019849500000000, 0.0016334600000000 ] - [ 0.0000608400000000, -0.0004483100000000, 0.0005179700000000 ] - [ 0.0006462400000000, -0.0002457000000000, 0.0002296600000000 ] - [ 0.0002575800000000, -0.0000068900000000, -0.0003314300000000 ] - [ 0.0000608400000000, 0.0004483100000000, 0.0005179700000000 ] - [ 0.0003622800000000, -0.0019849500000000, 0.0016334600000000 ] - [ -0.0011065200000000, -0.0008581700000000, -0.0007814000000000 ] - [ -0.0002302000000000, -0.0001865200000000, 0.0003043100000000 ] - [ 0.0017644800000000, -0.0008313100000000, -0.0017144600000000 ] - [ -0.0000783000000000, 0.0001589500000000, -0.0003674200000000 ] - [ 0.0006001700000000, 0.0007045600000000, 0.0032953200000000 ] - [ 0.0000543300000000, -0.0006298700000000, 0.0002033600000000 ] - [ -0.0016965200000000, 0.0000937600000000, 0.0005465700000000 ] - [ -0.0001757400000000, 0.0005456000000000, -0.0002006300000000 ] - [ 0.0002023000000000, 0.0000987100000000, -0.0002312700000000 ] - [ 0.0001404700000000, -0.0023406200000000, -0.0011743200000000 ] - [ -0.0029167000000000, -0.0043537500000000, 0.0016711000000000 ] - [ 0.0000506500000000, 0.0018215700000000, 0.0002051500000000 ] - [ 0.0001404700000000, 0.0023406200000000, -0.0011743200000000 ] - [ 0.0002023000000000, -0.0000987100000000, -0.0002312700000000 ] - [ 0.0000506500000000, -0.0018215700000000, 0.0002051500000000 ] - [ -0.0029167000000000, 0.0043537500000000, 0.0016711000000000 ] - [ 0.0006001700000000, -0.0007045600000000, 0.0032953200000000 ] - [ 0.0000543300000000, 0.0006298700000000, 0.0002033600000000 ] - [ -0.0016965200000000, -0.0000937600000000, 0.0005465700000000 ] - [ -0.0001757400000000, -0.0005456000000000, -0.0002006300000000 ] - [ -0.0018061700000000, 0.0000000000000000, 0.0062753200000000 ] - [ -0.0005143300000000, 0.0000000000000000, -0.0005838900000000 ] - [ -0.0001507600000000, 0.0000000000000000, 0.0022131500000000 ] - [ -0.0004641200000000, 0.0000000000000000, 0.0005511800000000 ] - [ 0.0020927100000000, -0.0002706300000000, 0.0007480800000000 ] - [ 0.0020927100000000, 0.0002706300000000, 0.0007480800000000 ] - [ -0.0007939500000000, -0.0003346900000000, 0.0006503200000000 ] - [ -0.0007939500000000, 0.0003346900000000, 0.0006503200000000 ] - [ 0.0092121200000000, 0.0000000000000000, 0.0182055400000000 ] - [ 0.0000026800000000, 0.0000000000000000, 0.0006497100000000 ] - [ -0.0013477300000000, 0.0000000000000000, 0.0002637100000000 ] - [ -0.0002227000000000, 0.0000000000000000, -0.0007183100000000 ] - [ 0.0004089400000000, 0.0010037200000000, -0.0007575900000000 ] - [ 0.0004089400000000, -0.0010037200000000, -0.0007575900000000 ] - [ 0.0000958500000000, -0.0006878400000000, 0.0021165400000000 ] - [ 0.0000958500000000, 0.0006878400000000, 0.0021165400000000 ] - [ 0.2668116300000000, 0.0000000000000000, -0.1990458900000000 ] - [ 0.0007148700000000, 0.0000000000000000, -0.0004438300000000 ] - [ -0.0025360000000000, 0.0000000000000000, -0.0004794500000000 ] - [ 0.0002207800000000, 0.0000000000000000, 0.0003732900000000 ] - [ -0.0005231700000000, 0.0006605800000000, 0.0004443700000000 ] - [ -0.0005231700000000, -0.0006605800000000, 0.0004443700000000 ] - [ -0.0000566000000000, 0.0001649400000000, 0.0001349400000000 ] - [ -0.0000566000000000, -0.0001649400000000, 0.0001349400000000 ] - [ -0.0629241800000000, 0.0000000000000000, 0.0305100500000000 ] - [ -0.0002580900000000, 0.0000000000000000, 0.0001479800000000 ] - [ -0.0025184400000000, 0.0000000000000000, 0.0034343600000000 ] - [ -0.0003720600000000, 0.0000000000000000, 0.0000057700000000 ] - [ 0.0016789900000000, 0.0005814000000000, -0.0006074000000000 ] - [ 0.0016789900000000, -0.0005814000000000, -0.0006074000000000 ] - [ -0.0001589700000000, 0.0000258200000000, 0.0004796900000000 ] - [ -0.0001589700000000, -0.0000258200000000, 0.0004796900000000 ] - [ -0.0135549800000000, 0.0000000000000000, 0.0016691700000000 ] - [ -0.0005837300000000, 0.0000000000000000, 0.0004215200000000 ] - [ 0.0028811000000000, 0.0000000000000000, 0.0021591800000000 ] - [ -0.0001297500000000, 0.0000000000000000, -0.0004325500000000 ] - [ 0.0017083600000000, -0.0013066000000000, -0.0011893900000000 ] - [ 0.0017083600000000, 0.0013066000000000, -0.0011893900000000 ] - [ -0.0006247600000000, 0.0004979800000000, 0.0006194100000000 ] - [ -0.0006247600000000, -0.0004979800000000, 0.0006194100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003452900000000, 0.0007213300000000, 0.0000921500000000 ] - [ -0.0003259800000000, -0.0003980000000000, 0.0000335300000000 ] - [ -0.0003122200000000, -0.0009664200000000, -0.0004048500000000 ] - [ -0.0002916200000000, 0.0003370900000000, 0.0016266700000000 ] - [ -0.0000463900000000, 0.0069503300000000, 0.0022463400000000 ] - [ 0.0002149100000000, -0.0009560600000000, 0.0002911400000000 ] - [ 0.0002662900000000, 0.0007166500000000, -0.0000660900000000 ] - [ 0.0003202300000000, -0.0009715000000000, 0.0001023400000000 ] - [ 0.0006008300000000, 0.0062982600000000, -0.0020729900000000 ] - [ 0.0004021500000000, -0.0012931100000000, -0.0004270800000000 ] - [ 0.0003564700000000, 0.0010676100000000, 0.0002059100000000 ] - [ 0.0002962900000000, -0.0006373300000000, 0.0000302200000000 ] - [ -0.0002897200000000, -0.0007351500000000, 0.0000987800000000 ] - [ -0.0002656700000000, 0.0003977200000000, 0.0000353900000000 ] - [ -0.0003334700000000, 0.0006512300000000, -0.0017507400000000 ] - [ -0.0003046400000000, -0.0006305900000000, 0.0002759800000000 ] - [ -0.0000966800000000, -0.0000092200000000, 0.0000089700000000 ] - [ -0.0001927400000000, -0.0000000200000000, 0.0001123300000000 ] - [ -0.0004289500000000, -0.0001244800000000, -0.0004316600000000 ] - [ 0.0001444900000000, -0.0001191500000000, 0.0003138900000000 ] - [ 0.0001478000000000, 0.0039136500000000, -0.0000566700000000 ] - [ 0.0001430400000000, -0.0009176000000000, -0.0000671300000000 ] - [ 0.0001588500000000, 0.0047581100000000, 0.0000638700000000 ] - [ 0.0001435700000000, -0.0009974800000000, 0.0000641200000000 ] - [ 0.0001889500000000, -0.0020643000000000, -0.0004184000000000 ] - [ 0.0001548500000000, -0.0011370100000000, -0.0003639500000000 ] - [ 0.0001530800000000, 0.0017951000000000, 0.0003647900000000 ] - [ 0.0001557000000000, -0.0011717200000000, 0.0003655900000000 ] - [ 0.0025420000000000, -0.0020777700000000, 0.0010395700000000 ] - [ -0.0028842300000000, -0.0020811400000000, -0.0003183900000000 ] - [ -0.0006770100000000, -0.0022401000000000, 0.0014299700000000 ] - [ 0.0003701600000000, -0.0022452500000000, -0.0021727800000000 ] - [ -0.0010699600000000, 0.0551420300000000, 0.0014506700000000 ] - [ -0.0002363900000000, -0.0006083300000000, 0.0005824700000000 ] - [ -0.0002352400000000, 0.0003108500000000, -0.0005843500000000 ] - [ -0.0002344400000000, -0.0003485500000000, -0.0005819500000000 ] - [ 0.0017070200000000, -0.0001340300000000, -0.0016283100000000 ] - [ -0.0012516000000000, -0.0001290700000000, 0.0004751800000000 ] - [ 0.0000059300000000, -0.0000017800000000, 0.0018596600000000 ] - [ 0.0004647700000000, 0.0000004000000000, -0.0007093100000000 ] - [ -0.0002664400000000, -0.0027152900000000, -0.0007471300000000 ] - [ -0.0003077500000000, -0.0003779700000000, -0.0007147200000000 ] - [ -0.0003140200000000, 0.0005495700000000, 0.0007107700000000 ] - [ -0.0003072100000000, -0.0003524100000000, 0.0007152700000000 ] - [ 0.0008172500000000, -0.0021951300000000, -0.0024732300000000 ] - [ -0.0002102800000000, -0.0022231500000000, 0.0039403500000000 ] - [ 0.0004417800000000, 0.0000448100000000, -0.0000167300000000 ] - [ 0.0001734800000000, 0.0000472700000000, -0.0014213800000000 ] - [ -0.0002146000000000, 0.0003728600000000, 0.0002361900000000 ] - [ -0.0000302600000000, -0.0001039700000000, 0.0005225800000000 ] - [ 0.0001694700000000, 0.0002840000000000, -0.0004290800000000 ] - [ -0.0003065800000000, -0.0004667900000000, -0.0002337600000000 ] - [ 0.0002219500000000, 0.0000345600000000, -0.0001615000000000 ] - [ -0.0001624400000000, 0.0001672400000000, -0.0014496300000000 ] - [ -0.0008931700000000, -0.0016552400000000, -0.0003057300000000 ] - [ 0.0005321400000000, -0.0007420100000000, 0.0000201400000000 ] - [ 0.0004785700000000, -0.0001543700000000, 0.0006920700000000 ] - [ 0.0000919200000000, -0.0002824800000000, -0.0005948000000000 ] - [ -0.0002142000000000, -0.0004208600000000, 0.0007304900000000 ] - [ 0.0012226300000000, -0.0013463900000000, 0.0010616300000000 ] - [ -0.0001053900000000, 0.0000523700000000, 0.0005101400000000 ] - [ -0.0002853200000000, -0.0004236200000000, 0.0002291700000000 ] - [ -0.0004764300000000, 0.0005950300000000, -0.0003330900000000 ] - [ -0.0000083900000000, -0.0001475200000000, -0.0005186000000000 ] - [ 0.0003110100000000, -0.0017427900000000, -0.0008851100000000 ] - [ -0.0000555100000000, 0.0002895300000000, 0.0002178600000000 ] - [ -0.0003319600000000, -0.0006049200000000, -0.0006995800000000 ] - [ 0.0000405400000000, 0.0014572700000000, 0.0000177200000000 ] - [ -0.0004502000000000, 0.0007268700000000, -0.0008877900000000 ] - [ 0.0020976900000000, 0.0002956800000000, 0.0015161300000000 ] - [ 0.0030211500000000, 0.0033184800000000, -0.0010735200000000 ] - [ -0.0002086600000000, 0.0019506900000000, 0.0004285500000000 ] - [ -0.0019819500000000, 0.0013936500000000, -0.0018484800000000 ] - [ 0.0005537300000000, 0.0018202800000000, 0.0005466300000000 ] - [ 0.0003038300000000, 0.0008569400000000, -0.0000789800000000 ] - [ -0.0029528100000000, 0.0022391100000000, 0.0014286100000000 ] - [ -0.0004130400000000, -0.0006748300000000, 0.0012663200000000 ] - [ -0.0000419400000000, 0.0013841700000000, 0.0001275500000000 ] - [ 0.0002285700000000, -0.0016886200000000, 0.0003590000000000 ] - [ -0.0001396400000000, 0.0003636000000000, -0.0003654500000000 ] - [ -0.0005058600000000, 0.0003047500000000, -0.0004927300000000 ] - [ -0.0004882400000000, 0.0004301900000000, -0.0005105200000000 ] - [ -0.0004846100000000, -0.0004515800000000, 0.0005118500000000 ] - [ -0.0004883200000000, 0.0004360500000000, 0.0005098700000000 ] - [ -0.0006063800000000, 0.0033530700000000, 0.0011572500000000 ] - [ 0.0015975600000000, 0.0033910400000000, -0.0001397600000000 ] - [ 0.0010768100000000, 0.0004013200000000, -0.0014311500000000 ] - [ -0.0001056500000000, 0.0004008500000000, 0.0004190400000000 ] - [ -0.0001924700000000, -0.0131682000000000, 0.0009169300000000 ] - [ -0.0001365900000000, 0.0006312900000000, 0.0007749800000000 ] - [ -0.0001372800000000, -0.0005142500000000, -0.0007749100000000 ] - [ -0.0001374600000000, 0.0004520400000000, -0.0007765100000000 ] - [ -0.0007560100000000, 0.0003703700000000, -0.0001102500000000 ] - [ 0.0010393900000000, 0.0003659700000000, -0.0014490400000000 ] - [ 0.0004623400000000, 0.0007026500000000, -0.0004856900000000 ] - [ -0.0001907200000000, 0.0007036200000000, 0.0020489400000000 ] - [ 0.0014733400000000, -0.0475740200000000, -0.0017159700000000 ] - [ 0.0004103600000000, 0.0012404500000000, -0.0003437300000000 ] - [ 0.0004081600000000, -0.0011593800000000, 0.0003412800000000 ] - [ 0.0004079600000000, 0.0008225400000000, 0.0003424900000000 ] - [ -0.0010689400000000, 0.0000145500000000, 0.0010667000000000 ] - [ 0.0002563600000000, 0.0000053800000000, -0.0003876300000000 ] - [ -0.0005709800000000, 0.0000659300000000, -0.0006670900000000 ] - [ -0.0002447800000000, 0.0000590800000000, -0.0000145900000000 ] - [ -0.0005078400000000, -0.0141047800000000, 0.0002117100000000 ] - [ -0.0003629700000000, 0.0004943900000000, 0.0001441600000000 ] - [ -0.0003612000000000, -0.0012250400000000, -0.0001417500000000 ] - [ -0.0003642400000000, 0.0004598600000000, -0.0001442100000000 ] - [ -0.0008574500000000, 0.0002682300000000, 0.0009832800000000 ] - [ 0.0015989400000000, 0.0002656800000000, -0.0012863300000000 ] - [ 0.0004255100000000, -0.0000413100000000, -0.0003693400000000 ] - [ 0.0003011200000000, -0.0000442900000000, 0.0006632300000000 ] - [ -0.0003716900000000, -0.0003339700000000, 0.0005074600000000 ] - [ -0.0003416000000000, 0.0007685000000000, 0.0005029000000000 ] - [ -0.0003363300000000, -0.0025284500000000, -0.0005066800000000 ] - [ -0.0003408300000000, 0.0007637000000000, -0.0005031800000000 ] - [ 0.0009006800000000, 0.0016812000000000, 0.0004657900000000 ] - [ -0.0002251100000000, 0.0016917800000000, -0.0014843400000000 ] - [ 0.0001177600000000, 0.0003073000000000, -0.0002847200000000 ] - [ 0.0005646600000000, 0.0003026600000000, 0.0012985000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003859800000000, -0.0005842000000000, -0.0008376800000000 ] - [ -0.0002389800000000, 0.0002779900000000, -0.0001325900000000 ] - [ -0.0003919100000000, -0.0003296100000000, -0.0001478200000000 ] - [ -0.0021921800000000, 0.0026853700000000, -0.0021973800000000 ] - [ 0.0000601300000000, 0.0021168900000000, 0.0044914500000000 ] - [ 0.0002889200000000, 0.0004226500000000, -0.0000490300000000 ] - [ 0.0008439500000000, -0.0008185500000000, 0.0012902800000000 ] - [ 0.0003684900000000, -0.0002129100000000, 0.0002413300000000 ] - [ 0.0000601300000000, -0.0021168900000000, 0.0044914500000000 ] - [ 0.0002889200000000, -0.0004226500000000, -0.0000490300000000 ] - [ 0.0008439500000000, 0.0008185500000000, 0.0012902800000000 ] - [ 0.0003684900000000, 0.0002129100000000, 0.0002413300000000 ] - [ -0.0002389800000000, -0.0002779900000000, -0.0001325900000000 ] - [ 0.0003859800000000, 0.0005842000000000, -0.0008376800000000 ] - [ -0.0021921800000000, -0.0026853700000000, -0.0021973800000000 ] - [ -0.0003919100000000, 0.0003296100000000, -0.0001478200000000 ] - [ -0.0001732500000000, -0.0007464200000000, -0.0005108300000000 ] - [ -0.0001732500000000, 0.0007464200000000, -0.0005108300000000 ] - [ -0.0001025100000000, -0.0004313600000000, -0.0001144900000000 ] - [ -0.0001025100000000, 0.0004313600000000, -0.0001144900000000 ] - [ -0.0056073600000000, 0.0000000000000000, -0.0010476900000000 ] - [ 0.0001433300000000, 0.0000000000000000, -0.0000627200000000 ] - [ 0.0008474400000000, 0.0000000000000000, 0.0039690700000000 ] - [ 0.0001572700000000, 0.0000000000000000, 0.0001492700000000 ] - [ 0.0139858600000000, 0.0000000000000000, -0.0188937600000000 ] - [ 0.0001163500000000, 0.0000000000000000, -0.0003541900000000 ] - [ 0.0005118700000000, 0.0000000000000000, -0.0026284800000000 ] - [ 0.0001690700000000, 0.0000000000000000, 0.0001041700000000 ] - [ -0.0007725300000000, 0.0015869500000000, 0.0024418300000000 ] - [ -0.0007725300000000, -0.0015869500000000, 0.0024418300000000 ] - [ 0.0003445300000000, 0.0013155400000000, -0.0008502100000000 ] - [ 0.0003445300000000, -0.0013155400000000, -0.0008502100000000 ] - [ -0.1515700800000000, 0.0000000000000000, 0.2166810800000000 ] - [ -0.0003549600000000, 0.0000000000000000, 0.0009395100000000 ] - [ 0.0033638800000000, 0.0000000000000000, -0.0027352700000000 ] - [ -0.0002029500000000, 0.0000000000000000, -0.0008175800000000 ] - [ 0.0006819600000000, -0.0006745800000000, 0.0005504300000000 ] - [ 0.0006819600000000, 0.0006745800000000, 0.0005504300000000 ] - [ 0.0001805000000000, 0.0001667000000000, -0.0011533900000000 ] - [ 0.0001805000000000, -0.0001667000000000, -0.0011533900000000 ] - [ 0.0073535800000000, 0.0000000000000000, -0.0031076400000000 ] - [ -0.0002797100000000, 0.0000000000000000, -0.0004990000000000 ] - [ 0.0035032000000000, 0.0000000000000000, -0.0056985300000000 ] - [ -0.0003628600000000, 0.0000000000000000, 0.0004644200000000 ] - [ 0.0000572000000000, -0.0005867800000000, 0.0034891100000000 ] - [ 0.0000572000000000, 0.0005867800000000, 0.0034891100000000 ] - [ 0.0003949100000000, 0.0000356000000000, -0.0013494800000000 ] - [ 0.0003949100000000, -0.0000356000000000, -0.0013494800000000 ] - [ -0.0026817800000000, 0.0021440400000000, -0.0031024800000000 ] - [ -0.0002172800000000, 0.0001825800000000, 0.0002408000000000 ] - [ 0.0001703500000000, 0.0003789600000000, -0.0008600000000000 ] - [ -0.0001485600000000, -0.0001965300000000, -0.0003290300000000 ] - [ 0.0000534000000000, 0.0002655500000000, -0.0005948300000000 ] - [ -0.0001051300000000, 0.0000317100000000, -0.0014369900000000 ] - [ -0.0000297300000000, 0.0002683200000000, 0.0016914900000000 ] - [ -0.0000968000000000, -0.0000906200000000, 0.0008759400000000 ] - [ -0.0001051300000000, -0.0000317100000000, -0.0014369900000000 ] - [ 0.0000534000000000, -0.0002655500000000, -0.0005948300000000 ] - [ -0.0000968000000000, 0.0000906200000000, 0.0008759400000000 ] - [ -0.0000297300000000, -0.0002683200000000, 0.0016914900000000 ] - [ -0.0026817800000000, -0.0021440400000000, -0.0031024800000000 ] - [ -0.0002172800000000, -0.0001825800000000, 0.0002408000000000 ] - [ 0.0001703500000000, -0.0003789600000000, -0.0008600000000000 ] - [ -0.0001485600000000, 0.0001965300000000, -0.0003290300000000 ] - [ -0.0002173000000000, 0.0024019300000000, 0.0086524600000000 ] - [ -0.0000077800000000, -0.0006276100000000, 0.0003190600000000 ] - [ -0.0000909100000000, 0.0004079500000000, 0.0013213600000000 ] - [ -0.0000816100000000, 0.0006490900000000, -0.0000951300000000 ] - [ 0.0001720700000000, -0.0011425800000000, -0.0002605200000000 ] - [ 0.0019050800000000, 0.0015760200000000, -0.0001826200000000 ] - [ -0.0017519000000000, -0.0014136800000000, -0.0006212000000000 ] - [ 0.0001931500000000, 0.0011248200000000, -0.0002831200000000 ] - [ 0.0019050800000000, -0.0015760200000000, -0.0001826200000000 ] - [ 0.0001720700000000, 0.0011425800000000, -0.0002605200000000 ] - [ 0.0001931500000000, -0.0011248200000000, -0.0002831200000000 ] - [ -0.0017519000000000, 0.0014136800000000, -0.0006212000000000 ] - [ -0.0002173000000000, -0.0024019300000000, 0.0086524600000000 ] - [ -0.0000077800000000, 0.0006276100000000, 0.0003190600000000 ] - [ -0.0000909100000000, -0.0004079500000000, 0.0013213600000000 ] - [ -0.0000816100000000, -0.0006490900000000, -0.0000951300000000 ] - [ -0.0061392100000000, 0.0000000000000000, 0.0010272800000000 ] - [ -0.0005048500000000, 0.0000000000000000, -0.0005973600000000 ] - [ -0.0018862500000000, 0.0000000000000000, 0.0057972600000000 ] - [ -0.0005214900000000, 0.0000000000000000, 0.0006928800000000 ] - [ 0.0005750500000000, -0.0011655900000000, -0.0013017000000000 ] - [ 0.0005750500000000, 0.0011655900000000, -0.0013017000000000 ] - [ 0.0001236200000000, -0.0002643900000000, -0.0000490500000000 ] - [ 0.0001236200000000, 0.0002643900000000, -0.0000490500000000 ] - [ -0.0276750400000000, 0.0000000000000000, 0.0637922900000000 ] - [ -0.0001192300000000, 0.0000000000000000, 0.0006158700000000 ] - [ -0.0011365800000000, 0.0000000000000000, 0.0020556200000000 ] - [ -0.0001399900000000, 0.0000000000000000, -0.0005606500000000 ] - [ 0.0003996600000000, 0.0001568600000000, -0.0022596800000000 ] - [ 0.0003996600000000, -0.0001568600000000, -0.0022596800000000 ] - [ -0.0003044100000000, -0.0008452800000000, 0.0017782200000000 ] - [ -0.0003044100000000, 0.0008452800000000, 0.0017782200000000 ] - [ 0.1986867300000000, 0.0000000000000000, -0.2849512700000000 ] - [ 0.0005101700000000, 0.0000000000000000, -0.0005646000000000 ] - [ -0.0004209100000000, 0.0000000000000000, 0.0002515700000000 ] - [ 0.0004409100000000, 0.0000000000000000, 0.0004190600000000 ] - [ -0.0005106900000000, 0.0007261100000000, 0.0000450000000000 ] - [ -0.0005106900000000, -0.0007261100000000, 0.0000450000000000 ] - [ 0.0000650100000000, 0.0003235500000000, 0.0007275400000000 ] - [ 0.0000650100000000, -0.0003235500000000, 0.0007275400000000 ] - [ -0.0202506400000000, 0.0000000000000000, -0.0060867800000000 ] - [ -0.0003014400000000, 0.0000000000000000, -0.0000065300000000 ] - [ -0.0039279800000000, 0.0000000000000000, 0.0033192500000000 ] - [ -0.0003370900000000, 0.0000000000000000, -0.0000072300000000 ] - [ 0.0006053300000000, 0.0010336600000000, -0.0011973600000000 ] - [ 0.0006053300000000, -0.0010336600000000, -0.0011973600000000 ] - [ 0.0003319800000000, 0.0001032900000000, 0.0006987700000000 ] - [ 0.0003319800000000, -0.0001032900000000, 0.0006987700000000 ] - [ -0.0052369000000000, 0.0000000000000000, -0.0001808500000000 ] - [ -0.0004007000000000, 0.0000000000000000, 0.0003728900000000 ] - [ -0.0002633800000000, 0.0000000000000000, 0.0112144200000000 ] - [ -0.0002903600000000, 0.0000000000000000, -0.0003162100000000 ] - [ 0.0006260500000000, 0.0006196500000000, -0.0016875300000000 ] - [ 0.0006260500000000, -0.0006196500000000, -0.0016875300000000 ] - [ 0.0003580500000000, -0.0000723600000000, 0.0013743000000000 ] - [ 0.0003580500000000, 0.0000723600000000, 0.0013743000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0010070200000000, 0.0009217700000000, 0.0009683800000000 ] - [ -0.0003747800000000, 0.0000543800000000, 0.0002652800000000 ] - [ -0.0002214200000000, -0.0000034400000000, 0.0000104300000000 ] - [ 0.0015948600000000, -0.0030347600000000, 0.0020517900000000 ] - [ 0.0005045600000000, -0.0014864600000000, -0.0044049400000000 ] - [ 0.0003229900000000, -0.0000907800000000, -0.0000844500000000 ] - [ -0.0002304400000000, 0.0004830000000000, -0.0011492500000000 ] - [ 0.0002446400000000, -0.0001192600000000, -0.0001066700000000 ] - [ 0.0005045600000000, 0.0014864600000000, -0.0044049400000000 ] - [ 0.0003229900000000, 0.0000907800000000, -0.0000844500000000 ] - [ -0.0002304400000000, -0.0004830000000000, -0.0011492500000000 ] - [ 0.0002446400000000, 0.0001192600000000, -0.0001066700000000 ] - [ -0.0003747800000000, -0.0000543800000000, 0.0002652800000000 ] - [ -0.0010070200000000, -0.0009217700000000, 0.0009683800000000 ] - [ 0.0015948600000000, 0.0030347600000000, 0.0020517900000000 ] - [ -0.0002214200000000, 0.0000034400000000, 0.0000104300000000 ] - [ -0.0001160400000000, 0.0007555500000000, 0.0006312300000000 ] - [ -0.0001160400000000, -0.0007555500000000, 0.0006312300000000 ] - [ -0.0001848500000000, 0.0004315800000000, -0.0000123300000000 ] - [ -0.0001848500000000, -0.0004315800000000, -0.0000123300000000 ] - [ 0.0059324000000000, 0.0000000000000000, 0.0009875300000000 ] - [ 0.0001447300000000, 0.0000000000000000, -0.0000642400000000 ] - [ -0.0005566600000000, 0.0000000000000000, -0.0038276100000000 ] - [ 0.0001291500000000, 0.0000000000000000, -0.0000233500000000 ] - [ -0.0137863400000000, 0.0000000000000000, 0.0181976600000000 ] - [ 0.0001956000000000, 0.0000000000000000, -0.0003812500000000 ] - [ -0.0001830100000000, 0.0000000000000000, 0.0033367500000000 ] - [ 0.0001429000000000, 0.0000000000000000, 0.0006247900000000 ] - [ 0.0004745400000000, -0.0015863300000000, -0.0016979400000000 ] - [ 0.0004745400000000, 0.0015863300000000, -0.0016979400000000 ] - [ -0.0006555400000000, -0.0013256700000000, 0.0001369800000000 ] - [ -0.0006555400000000, 0.0013256700000000, 0.0001369800000000 ] - [ 0.1614660200000000, 0.0000000000000000, -0.2233096700000000 ] - [ -0.0001124400000000, 0.0000000000000000, 0.0002189600000000 ] - [ -0.0038107700000000, 0.0000000000000000, 0.0015773500000000 ] - [ -0.0002661700000000, 0.0000000000000000, -0.0003442600000000 ] - [ -0.0002104600000000, 0.0006747100000000, -0.0017215700000000 ] - [ -0.0002104600000000, -0.0006747100000000, -0.0017215700000000 ] - [ 0.0002924100000000, -0.0001644700000000, 0.0023199100000000 ] - [ 0.0002924100000000, 0.0001644700000000, 0.0023199100000000 ] - [ -0.0079418200000000, 0.0000000000000000, 0.0015654200000000 ] - [ -0.0003349900000000, 0.0000000000000000, -0.0009357400000000 ] - [ -0.0040840700000000, 0.0000000000000000, 0.0071165800000000 ] - [ -0.0002514700000000, 0.0000000000000000, 0.0009676800000000 ] - [ 0.0005679900000000, 0.0005753500000000, -0.0020759000000000 ] - [ 0.0005679900000000, -0.0005753500000000, -0.0020759000000000 ] - [ 0.0002172700000000, -0.0000345600000000, -0.0000768700000000 ] - [ 0.0002172700000000, 0.0000345600000000, -0.0000768700000000 ] - [ 0.0023641200000000, -0.0018206300000000, 0.0038484500000000 ] - [ -0.0000983700000000, 0.0001365400000000, 0.0005106900000000 ] - [ -0.0004855500000000, -0.0006934900000000, 0.0000954800000000 ] - [ -0.0001672300000000, -0.0001229600000000, -0.0004245800000000 ] - [ 0.0002630100000000, 0.0000556800000000, -0.0001561800000000 ] - [ 0.0004204300000000, 0.0002859300000000, 0.0006876600000000 ] - [ 0.0003396100000000, -0.0006017800000000, -0.0009430500000000 ] - [ 0.0004112900000000, -0.0002267000000000, -0.0001235600000000 ] - [ 0.0004204300000000, -0.0002859300000000, 0.0006876600000000 ] - [ 0.0002630100000000, -0.0000556800000000, -0.0001561800000000 ] - [ 0.0004112900000000, 0.0002267000000000, -0.0001235600000000 ] - [ 0.0003396100000000, 0.0006017800000000, -0.0009430500000000 ] - [ 0.0023641200000000, 0.0018206300000000, 0.0038484500000000 ] - [ -0.0000983700000000, -0.0001365400000000, 0.0005106900000000 ] - [ -0.0004855500000000, 0.0006934900000000, 0.0000954800000000 ] - [ -0.0001672300000000, 0.0001229600000000, -0.0004245800000000 ] - [ 0.0001437100000000, -0.0035315600000000, -0.0083432600000000 ] - [ -0.0000895800000000, -0.0004658800000000, 0.0000290200000000 ] - [ -0.0000109200000000, 0.0006882700000000, -0.0016533700000000 ] - [ -0.0000161900000000, 0.0004457400000000, -0.0002523100000000 ] - [ -0.0000766900000000, 0.0000475400000000, -0.0000932500000000 ] - [ -0.0018046000000000, -0.0026591500000000, -0.0001797500000000 ] - [ 0.0018571900000000, 0.0025262600000000, 0.0009486500000000 ] - [ -0.0000946500000000, -0.0000344300000000, 0.0006270900000000 ] - [ -0.0018046000000000, 0.0026591500000000, -0.0001797500000000 ] - [ -0.0000766900000000, -0.0000475400000000, -0.0000932500000000 ] - [ -0.0000946500000000, 0.0000344300000000, 0.0006270900000000 ] - [ 0.0018571900000000, -0.0025262600000000, 0.0009486500000000 ] - [ 0.0001437100000000, 0.0035315600000000, -0.0083432600000000 ] - [ -0.0000895800000000, 0.0004658800000000, 0.0000290200000000 ] - [ -0.0000109200000000, -0.0006882700000000, -0.0016533700000000 ] - [ -0.0000161900000000, -0.0004457400000000, -0.0002523100000000 ] - [ 0.0052190000000000, 0.0000000000000000, -0.0019930600000000 ] - [ -0.0004724700000000, 0.0000000000000000, -0.0004197700000000 ] - [ 0.0008834200000000, 0.0000000000000000, -0.0047661000000000 ] - [ -0.0004562600000000, 0.0000000000000000, 0.0003241000000000 ] - [ 0.0003954700000000, 0.0011799300000000, 0.0023167500000000 ] - [ 0.0003954700000000, -0.0011799300000000, 0.0023167500000000 ] - [ 0.0008583100000000, 0.0002654800000000, -0.0009782900000000 ] - [ 0.0008583100000000, -0.0002654800000000, -0.0009782900000000 ] - [ 0.0280041700000000, 0.0000000000000000, -0.0634532800000000 ] - [ -0.0001557700000000, 0.0000000000000000, 0.0009396600000000 ] - [ 0.0008561000000000, 0.0000000000000000, -0.0036049400000000 ] - [ -0.0001341200000000, 0.0000000000000000, -0.0009945000000000 ] - [ -0.0001272900000000, -0.0001553300000000, 0.0007060900000000 ] - [ -0.0001272900000000, 0.0001553300000000, 0.0007060900000000 ] - [ 0.0005751100000000, 0.0008431500000000, -0.0002335800000000 ] - [ 0.0005751100000000, -0.0008431500000000, -0.0002335800000000 ] - [ -0.2085460700000000, 0.0000000000000000, 0.2926399500000000 ] - [ 0.0003078600000000, 0.0000000000000000, -0.0001214500000000 ] - [ 0.0012350700000000, 0.0000000000000000, 0.0004198900000000 ] - [ 0.0003770400000000, 0.0000000000000000, 0.0002629000000000 ] - [ -0.0003080100000000, -0.0007283400000000, 0.0006446600000000 ] - [ -0.0003080100000000, 0.0007283400000000, 0.0006446600000000 ] - [ -0.0008886300000000, -0.0003290800000000, -0.0014149400000000 ] - [ -0.0008886300000000, 0.0003290800000000, -0.0014149400000000 ] - [ 0.0192801700000000, 0.0000000000000000, 0.0066572500000000 ] - [ -0.0004281400000000, 0.0000000000000000, 0.0002936200000000 ] - [ 0.0031619000000000, 0.0000000000000000, -0.0035966700000000 ] - [ -0.0003917700000000, 0.0000000000000000, -0.0002817600000000 ] - [ 0.0001178600000000, -0.0010374500000000, 0.0009173200000000 ] - [ 0.0001178600000000, 0.0010374500000000, 0.0009173200000000 ] - [ 0.0003948300000000, -0.0001039800000000, -0.0004145600000000 ] - [ 0.0003948300000000, 0.0001039800000000, -0.0004145600000000 ] - [ 0.0045347200000000, 0.0000000000000000, 0.0012104700000000 ] - [ -0.0002829000000000, 0.0000000000000000, 0.0006348300000000 ] - [ -0.0004346900000000, 0.0000000000000000, -0.0121426500000000 ] - [ -0.0003930900000000, 0.0000000000000000, -0.0006929400000000 ] - [ 0.0000560300000000, -0.0006102900000000, 0.0006859100000000 ] - [ 0.0000560300000000, 0.0006102900000000, 0.0006859100000000 ] - [ 0.0003284000000000, 0.0000682600000000, -0.0003722700000000 ] - [ 0.0003284000000000, -0.0000682600000000, -0.0003722700000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003561800000000, 0.0016960400000000, 0.0016494200000000 ] - [ -0.0002547700000000, -0.0000192200000000, 0.0001814800000000 ] - [ -0.0003908600000000, -0.0002801100000000, -0.0002091500000000 ] - [ -0.0026167000000000, 0.0018846400000000, -0.0018695000000000 ] - [ -0.0004706500000000, 0.0033801200000000, 0.0028507000000000 ] - [ 0.0002467000000000, -0.0000176100000000, 0.0000736800000000 ] - [ -0.0002152300000000, 0.0043822300000000, -0.0035287200000000 ] - [ 0.0002852100000000, -0.0003262500000000, -0.0000253700000000 ] - [ -0.0004706500000000, -0.0033801200000000, 0.0028507000000000 ] - [ 0.0002467000000000, 0.0000176100000000, 0.0000736800000000 ] - [ -0.0002152300000000, -0.0043822300000000, -0.0035287200000000 ] - [ 0.0002852100000000, 0.0003262500000000, -0.0000253700000000 ] - [ -0.0002547700000000, 0.0000192200000000, 0.0001814800000000 ] - [ 0.0003561800000000, -0.0016960400000000, 0.0016494200000000 ] - [ -0.0026167000000000, -0.0018846400000000, -0.0018695000000000 ] - [ -0.0003908600000000, 0.0002801100000000, -0.0002091500000000 ] - [ 0.0001871700000000, -0.0002578200000000, 0.0000446100000000 ] - [ 0.0001871700000000, 0.0002578200000000, 0.0000446100000000 ] - [ -0.0007628100000000, 0.0010564000000000, 0.0000023500000000 ] - [ -0.0007628100000000, -0.0010564000000000, 0.0000023500000000 ] - [ 0.0051634200000000, 0.0000000000000000, -0.0003215800000000 ] - [ 0.0002120100000000, 0.0000000000000000, -0.0000460900000000 ] - [ -0.0081070000000000, 0.0000000000000000, -0.0017170900000000 ] - [ 0.0000436500000000, 0.0000000000000000, 0.0000653700000000 ] - [ 0.0268230200000000, 0.0000000000000000, -0.0103485400000000 ] - [ 0.0003955300000000, 0.0000000000000000, -0.0004204500000000 ] - [ -0.0039958400000000, 0.0000000000000000, 0.0053571600000000 ] - [ 0.0000404000000000, 0.0000000000000000, 0.0004818200000000 ] - [ 0.0019176800000000, -0.0007552100000000, -0.0001719200000000 ] - [ 0.0019176800000000, 0.0007552100000000, -0.0001719200000000 ] - [ -0.0007347100000000, -0.0000483500000000, -0.0000328900000000 ] - [ -0.0007347100000000, 0.0000483500000000, -0.0000328900000000 ] - [ 0.1430431000000000, 0.0000000000000000, 0.0328938300000000 ] - [ 0.0000820500000000, 0.0000000000000000, 0.0004699300000000 ] - [ -0.0046430900000000, 0.0000000000000000, -0.0002288200000000 ] - [ -0.0003515300000000, 0.0000000000000000, -0.0004706100000000 ] - [ 0.0031697300000000, 0.0003153300000000, -0.0008137100000000 ] - [ 0.0031697300000000, -0.0003153300000000, -0.0008137100000000 ] - [ -0.0006494300000000, 0.0000774000000000, 0.0010540200000000 ] - [ -0.0006494300000000, -0.0000774000000000, 0.0010540200000000 ] - [ 0.1372520700000000, 0.0000000000000000, -0.0821826000000000 ] - [ -0.0001459700000000, 0.0000000000000000, -0.0008474700000000 ] - [ -0.0031746400000000, 0.0000000000000000, 0.0023261600000000 ] - [ -0.0004013400000000, 0.0000000000000000, 0.0007889200000000 ] - [ 0.0003680800000000, -0.0015117800000000, -0.0002834700000000 ] - [ 0.0003680800000000, 0.0015117800000000, -0.0002834700000000 ] - [ 0.0006755800000000, 0.0002639100000000, -0.0006805500000000 ] - [ 0.0006755800000000, -0.0002639100000000, -0.0006805500000000 ] - [ -0.0003368500000000, -0.0002466900000000, 0.0006905800000000 ] - [ -0.0001509200000000, 0.0001572100000000, 0.0004058900000000 ] - [ -0.0055038600000000, -0.0059045200000000, 0.0086185400000000 ] - [ -0.0001910800000000, -0.0001256900000000, -0.0004052000000000 ] - [ 0.0002783400000000, 0.0002064900000000, -0.0001864800000000 ] - [ 0.0005346200000000, 0.0000720700000000, 0.0000427300000000 ] - [ -0.0009583800000000, -0.0006370600000000, 0.0003137600000000 ] - [ -0.0001288000000000, -0.0000090900000000, 0.0006176500000000 ] - [ 0.0005346200000000, -0.0000720700000000, 0.0000427300000000 ] - [ 0.0002783400000000, -0.0002064900000000, -0.0001864800000000 ] - [ -0.0001288000000000, 0.0000090900000000, 0.0006176500000000 ] - [ -0.0009583800000000, 0.0006370600000000, 0.0003137600000000 ] - [ -0.0003368500000000, 0.0002466900000000, 0.0006905800000000 ] - [ -0.0001509200000000, -0.0001572100000000, 0.0004058900000000 ] - [ -0.0055038600000000, 0.0059045200000000, 0.0086185400000000 ] - [ -0.0001910800000000, 0.0001256900000000, -0.0004052000000000 ] - [ -0.0041512000000000, 0.0004671300000000, 0.0016744300000000 ] - [ -0.0001512400000000, -0.0005492400000000, 0.0001750800000000 ] - [ 0.0052470500000000, 0.0030208400000000, -0.0076201100000000 ] - [ 0.0000824900000000, 0.0004600100000000, -0.0001723000000000 ] - [ -0.0003243900000000, -0.0003371700000000, -0.0002833200000000 ] - [ -0.0019937600000000, -0.0010902000000000, -0.0005186500000000 ] - [ 0.0026862200000000, 0.0010780500000000, 0.0003860400000000 ] - [ 0.0003527700000000, 0.0004379700000000, -0.0000452400000000 ] - [ -0.0019937600000000, 0.0010902000000000, -0.0005186500000000 ] - [ -0.0003243900000000, 0.0003371700000000, -0.0002833200000000 ] - [ 0.0003527700000000, -0.0004379700000000, -0.0000452400000000 ] - [ 0.0026862200000000, -0.0010780500000000, 0.0003860400000000 ] - [ -0.0041512000000000, -0.0004671300000000, 0.0016744300000000 ] - [ -0.0001512400000000, 0.0005492400000000, 0.0001750800000000 ] - [ 0.0052470500000000, -0.0030208400000000, -0.0076201100000000 ] - [ 0.0000824900000000, -0.0004600100000000, -0.0001723000000000 ] - [ -0.0142505900000000, 0.0000000000000000, -0.0251986500000000 ] - [ -0.0006192900000000, 0.0000000000000000, -0.0004819200000000 ] - [ 0.0035098800000000, 0.0000000000000000, -0.0011659000000000 ] - [ -0.0003828600000000, 0.0000000000000000, 0.0004369200000000 ] - [ -0.0002436700000000, 0.0012939800000000, 0.0007106700000000 ] - [ -0.0002436700000000, -0.0012939800000000, 0.0007106700000000 ] - [ 0.0008655100000000, -0.0002899500000000, -0.0005985100000000 ] - [ 0.0008655100000000, 0.0002899500000000, -0.0005985100000000 ] - [ 0.0205575500000000, 0.0000000000000000, 0.0437701000000000 ] - [ -0.0002607100000000, 0.0000000000000000, 0.0008801800000000 ] - [ 0.0011941700000000, 0.0000000000000000, -0.0024033700000000 ] - [ -0.0000852500000000, 0.0000000000000000, -0.0008516800000000 ] - [ -0.0013108400000000, -0.0008445400000000, -0.0002443600000000 ] - [ -0.0013108400000000, 0.0008445400000000, -0.0002443600000000 ] - [ 0.0006488700000000, 0.0002167900000000, 0.0005407000000000 ] - [ 0.0006488700000000, -0.0002167900000000, 0.0005407000000000 ] - [ 0.0629650300000000, 0.0000000000000000, -0.0199044100000000 ] - [ 0.0003040700000000, 0.0000000000000000, -0.0002786200000000 ] - [ 0.0025510900000000, 0.0000000000000000, 0.0038817700000000 ] - [ 0.0004149500000000, 0.0000000000000000, 0.0003145900000000 ] - [ -0.0017274400000000, -0.0012248700000000, 0.0005891000000000 ] - [ -0.0017274400000000, 0.0012248700000000, 0.0005891000000000 ] - [ 0.0001139300000000, 0.0000609400000000, -0.0003113100000000 ] - [ 0.0001139300000000, -0.0000609400000000, -0.0003113100000000 ] - [ -0.4326560900000000, 0.0000000000000000, 0.0807594000000000 ] - [ -0.0005984000000000, 0.0000000000000000, 0.0002142900000000 ] - [ 0.0034157900000000, 0.0000000000000000, -0.0009774800000000 ] - [ -0.0002679900000000, 0.0000000000000000, -0.0001923700000000 ] - [ -0.0011952900000000, 0.0007901500000000, 0.0000848100000000 ] - [ -0.0011952900000000, -0.0007901500000000, 0.0000848100000000 ] - [ 0.0007275900000000, -0.0003853700000000, -0.0002171200000000 ] - [ 0.0007275900000000, 0.0003853700000000, -0.0002171200000000 ] - [ 0.0709862500000000, 0.0000000000000000, -0.0260411300000000 ] - [ -0.0003693900000000, 0.0000000000000000, 0.0005492700000000 ] - [ 0.0011615100000000, 0.0000000000000000, -0.0031732400000000 ] - [ -0.0003023800000000, 0.0000000000000000, -0.0005846800000000 ] - [ 0.0011427800000000, 0.0008087000000000, -0.0002774900000000 ] - [ 0.0011427800000000, -0.0008087000000000, -0.0002774900000000 ] - [ -0.0001751900000000, -0.0000477200000000, 0.0001125800000000 ] - [ -0.0001751900000000, 0.0000477200000000, 0.0001125800000000 ]- atom: 105 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009594000000000, -0.0013755000000000, -0.0015203400000000 ] - [ -0.0003567100000000, 0.0003519800000000, -0.0000463300000000 ] - [ -0.0002250400000000, -0.0000502500000000, 0.0000754700000000 ] - [ 0.0020012000000000, -0.0022284100000000, 0.0017473000000000 ] - [ 0.0010674400000000, -0.0030697400000000, -0.0030071300000000 ] - [ 0.0003613000000000, 0.0003503200000000, -0.0002097400000000 ] - [ 0.0009009500000000, -0.0047446000000000, 0.0036749600000000 ] - [ 0.0003315000000000, -0.0000039100000000, 0.0001621500000000 ] - [ 0.0010674400000000, 0.0030697400000000, -0.0030071300000000 ] - [ 0.0003613000000000, -0.0003503200000000, -0.0002097400000000 ] - [ 0.0009009500000000, 0.0047446000000000, 0.0036749600000000 ] - [ 0.0003315000000000, 0.0000039100000000, 0.0001621500000000 ] - [ -0.0003567100000000, -0.0003519800000000, -0.0000463300000000 ] - [ -0.0009594000000000, 0.0013755000000000, -0.0015203400000000 ] - [ 0.0020012000000000, 0.0022284100000000, 0.0017473000000000 ] - [ -0.0002250400000000, 0.0000502500000000, 0.0000754700000000 ] - [ -0.0004798600000000, 0.0002579600000000, 0.0000809000000000 ] - [ -0.0004798600000000, -0.0002579600000000, 0.0000809000000000 ] - [ 0.0004801000000000, -0.0010506000000000, -0.0001237600000000 ] - [ 0.0004801000000000, 0.0010506000000000, -0.0001237600000000 ] - [ -0.0049056200000000, 0.0000000000000000, 0.0001706800000000 ] - [ 0.0000740700000000, 0.0000000000000000, -0.0000843400000000 ] - [ 0.0084142300000000, 0.0000000000000000, 0.0018297700000000 ] - [ 0.0002426400000000, 0.0000000000000000, 0.0000633100000000 ] - [ -0.0267152600000000, 0.0000000000000000, 0.0096405300000000 ] - [ -0.0000863600000000, 0.0000000000000000, -0.0003107500000000 ] - [ 0.0043237300000000, 0.0000000000000000, -0.0046011900000000 ] - [ 0.0002708700000000, 0.0000000000000000, 0.0002503700000000 ] - [ -0.0022563300000000, 0.0007286600000000, 0.0008982400000000 ] - [ -0.0022563300000000, -0.0007286600000000, 0.0008982400000000 ] - [ 0.0004328900000000, 0.0000658400000000, -0.0007145500000000 ] - [ 0.0004328900000000, -0.0000658400000000, -0.0007145500000000 ] - [ -0.1570976100000000, 0.0000000000000000, -0.0353997000000000 ] - [ -0.0005570300000000, 0.0000000000000000, 0.0006922800000000 ] - [ 0.0042033500000000, 0.0000000000000000, -0.0009232800000000 ] - [ -0.0001158500000000, 0.0000000000000000, -0.0006909800000000 ] - [ -0.0027131100000000, -0.0003289500000000, -0.0003723600000000 ] - [ -0.0027131100000000, 0.0003289500000000, -0.0003723600000000 ] - [ 0.0011236900000000, -0.0000762100000000, 0.0001049800000000 ] - [ 0.0011236900000000, 0.0000762100000000, 0.0001049800000000 ] - [ -0.1320247500000000, 0.0000000000000000, 0.0736611300000000 ] - [ -0.0004668200000000, 0.0000000000000000, -0.0005850500000000 ] - [ 0.0025541000000000, 0.0000000000000000, -0.0008948200000000 ] - [ -0.0002163500000000, 0.0000000000000000, 0.0006436600000000 ] - [ 0.0002184500000000, 0.0015228400000000, 0.0017157800000000 ] - [ 0.0002184500000000, -0.0015228400000000, 0.0017157800000000 ] - [ -0.0000478900000000, -0.0002646300000000, -0.0007534900000000 ] - [ -0.0000478900000000, 0.0002646300000000, -0.0007534900000000 ] - [ 0.0000166500000000, 0.0005705700000000, 0.0000563700000000 ] - [ -0.0001662800000000, 0.0001624100000000, 0.0003460000000000 ] - [ 0.0051796600000000, 0.0055590800000000, -0.0093005100000000 ] - [ -0.0001241400000000, -0.0001935400000000, -0.0003474500000000 ] - [ 0.0000388000000000, 0.0001111500000000, -0.0005633600000000 ] - [ -0.0002083100000000, 0.0002478300000000, -0.0007854000000000 ] - [ 0.0012742000000000, 0.0003323200000000, 0.0004422200000000 ] - [ 0.0004443900000000, -0.0003134600000000, 0.0001332400000000 ] - [ -0.0002083100000000, -0.0002478300000000, -0.0007854000000000 ] - [ 0.0000388000000000, -0.0001111500000000, -0.0005633600000000 ] - [ 0.0004443900000000, 0.0003134600000000, 0.0001332400000000 ] - [ 0.0012742000000000, -0.0003323200000000, 0.0004422200000000 ] - [ 0.0000166500000000, -0.0005705700000000, 0.0000563700000000 ] - [ -0.0001662800000000, -0.0001624100000000, 0.0003460000000000 ] - [ 0.0051796600000000, -0.0055590800000000, -0.0093005100000000 ] - [ -0.0001241400000000, 0.0001935400000000, -0.0003474500000000 ] - [ 0.0040862900000000, -0.0015665500000000, -0.0013363100000000 ] - [ 0.0000546600000000, -0.0005454500000000, 0.0001726300000000 ] - [ -0.0053361600000000, -0.0019087100000000, 0.0072059800000000 ] - [ -0.0001828100000000, 0.0006338700000000, -0.0001750100000000 ] - [ 0.0004228800000000, -0.0007462700000000, -0.0000664400000000 ] - [ 0.0021026100000000, -0.0000395400000000, 0.0001415100000000 ] - [ -0.0026052000000000, -0.0000118800000000, -0.0000251400000000 ] - [ -0.0002576600000000, 0.0006642300000000, 0.0003947300000000 ] - [ 0.0021026100000000, 0.0000395400000000, 0.0001415100000000 ] - [ 0.0004228800000000, 0.0007462700000000, -0.0000664400000000 ] - [ -0.0002576600000000, -0.0006642300000000, 0.0003947300000000 ] - [ -0.0026052000000000, 0.0000118800000000, -0.0000251400000000 ] - [ 0.0040862900000000, 0.0015665500000000, -0.0013363100000000 ] - [ 0.0000546600000000, 0.0005454500000000, 0.0001726300000000 ] - [ -0.0053361600000000, 0.0019087100000000, 0.0072059800000000 ] - [ -0.0001828100000000, -0.0006338700000000, -0.0001750100000000 ] - [ 0.0130794800000000, 0.0000000000000000, 0.0245495700000000 ] - [ -0.0003585700000000, 0.0000000000000000, -0.0005358900000000 ] - [ -0.0044886000000000, 0.0000000000000000, 0.0021770600000000 ] - [ -0.0005948700000000, 0.0000000000000000, 0.0005810600000000 ] - [ 0.0012405800000000, -0.0012983100000000, 0.0003151500000000 ] - [ 0.0012405800000000, 0.0012983100000000, 0.0003151500000000 ] - [ 0.0000995000000000, 0.0002889300000000, -0.0004135100000000 ] - [ 0.0000995000000000, -0.0002889300000000, -0.0004135100000000 ] - [ -0.0209432000000000, 0.0000000000000000, -0.0427101600000000 ] - [ -0.0000124300000000, 0.0000000000000000, 0.0006734800000000 ] - [ -0.0014896500000000, 0.0000000000000000, 0.0008424900000000 ] - [ -0.0001910600000000, 0.0000000000000000, -0.0007025600000000 ] - [ 0.0015889200000000, 0.0008707500000000, -0.0013017600000000 ] - [ 0.0015889200000000, -0.0008707500000000, -0.0013017600000000 ] - [ -0.0003767100000000, -0.0002217700000000, 0.0010196900000000 ] - [ -0.0003767100000000, 0.0002217700000000, 0.0010196900000000 ] - [ -0.0634122200000000, 0.0000000000000000, 0.0196341800000000 ] - [ 0.0005173700000000, 0.0000000000000000, -0.0004069200000000 ] - [ -0.0017646100000000, 0.0000000000000000, -0.0032076300000000 ] - [ 0.0003987600000000, 0.0000000000000000, 0.0003688600000000 ] - [ 0.0009053500000000, 0.0012301800000000, 0.0001019900000000 ] - [ 0.0009053500000000, -0.0012301800000000, 0.0001019900000000 ] - [ -0.0009325300000000, -0.0000630800000000, -0.0003743700000000 ] - [ -0.0009325300000000, 0.0000630800000000, -0.0003743700000000 ] - [ 0.4400874600000000, 0.0000000000000000, -0.0694508600000000 ] - [ -0.0001293900000000, 0.0000000000000000, 0.0000748300000000 ] - [ -0.0041661300000000, 0.0000000000000000, 0.0006984400000000 ] - [ -0.0004617700000000, 0.0000000000000000, -0.0000946200000000 ] - [ 0.0019416500000000, -0.0007892700000000, -0.0003719100000000 ] - [ 0.0019416500000000, 0.0007892700000000, -0.0003719100000000 ] - [ -0.0000086600000000, 0.0003841000000000, 0.0005039000000000 ] - [ -0.0000086600000000, -0.0003841000000000, 0.0005039000000000 ] - [ -0.0703914300000000, 0.0000000000000000, 0.0265417200000000 ] - [ -0.0003172500000000, 0.0000000000000000, 0.0004587000000000 ] - [ -0.0018292800000000, 0.0000000000000000, 0.0021782000000000 ] - [ -0.0003782900000000, 0.0000000000000000, -0.0004231700000000 ] - [ -0.0004489800000000, -0.0008234700000000, -0.0007302100000000 ] - [ -0.0004489800000000, 0.0008234700000000, -0.0007302100000000 ] - [ 0.0008463100000000, 0.0000530000000000, 0.0008916700000000 ] - [ 0.0008463100000000, -0.0000530000000000, 0.0008916700000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001784900000000, 0.0006545600000000, 0.0000022100000000 ] - [ -0.0003744800000000, -0.0002365600000000, 0.0001264100000000 ] - [ -0.0004017300000000, -0.0004791000000000, -0.0001773700000000 ] - [ -0.0001110100000000, 0.0002416000000000, 0.0000296200000000 ] - [ 0.0011287000000000, 0.0005884800000000, -0.0002472800000000 ] - [ 0.0001237400000000, -0.0002555900000000, 0.0000385200000000 ] - [ 0.0033683700000000, -0.0004927500000000, 0.0014270300000000 ] - [ 0.0000375700000000, -0.0007729000000000, -0.0000323600000000 ] - [ -0.0005064400000000, 0.0002397100000000, 0.0001151300000000 ] - [ 0.0004918400000000, -0.0005873100000000, -0.0001751200000000 ] - [ -0.0027696400000000, -0.0001356200000000, -0.0012903700000000 ] - [ 0.0005721900000000, -0.0004384100000000, 0.0001650400000000 ] - [ -0.0002392300000000, -0.0005693700000000, 0.0000102100000000 ] - [ -0.0004351200000000, 0.0003404100000000, 0.0001288400000000 ] - [ -0.0004995300000000, 0.0005560400000000, -0.0001662600000000 ] - [ -0.0002086300000000, -0.0001451900000000, 0.0000437000000000 ] - [ -0.0002967000000000, 0.0000017300000000, -0.0000157700000000 ] - [ 0.0000110400000000, 0.0000082800000000, 0.0001427300000000 ] - [ 0.0000325100000000, 0.0000894600000000, -0.0001695400000000 ] - [ -0.0003222600000000, 0.0000980300000000, 0.0000450100000000 ] - [ 0.0001496400000000, 0.0029813600000000, -0.0000881400000000 ] - [ 0.0001438000000000, -0.0006097600000000, -0.0000670800000000 ] - [ 0.0001387400000000, 0.0000755700000000, 0.0000715200000000 ] - [ 0.0001431800000000, -0.0003445800000000, 0.0000641800000000 ] - [ 0.0001441100000000, 0.0017963400000000, -0.0003996200000000 ] - [ 0.0001563600000000, -0.0007126200000000, -0.0003642900000000 ] - [ 0.0001565500000000, -0.0004990400000000, 0.0003567400000000 ] - [ 0.0001553900000000, -0.0005435200000000, 0.0003656400000000 ] - [ -0.0013240600000000, -0.0024609000000000, 0.0011854200000000 ] - [ 0.0010292100000000, -0.0024816300000000, -0.0004742800000000 ] - [ 0.0001963100000000, 0.0000295200000000, -0.0005363700000000 ] - [ -0.0005130100000000, 0.0000419400000000, -0.0001901600000000 ] - [ 0.0002052700000000, 0.0479486600000000, 0.0007925500000000 ] - [ -0.0002328600000000, -0.0003356200000000, 0.0005813000000000 ] - [ -0.0002399900000000, 0.0000361500000000, -0.0005899800000000 ] - [ -0.0002359400000000, -0.0001461600000000, -0.0005819200000000 ] - [ 0.0002949700000000, -0.0014419000000000, -0.0031485100000000 ] - [ 0.0001719800000000, -0.0014682600000000, 0.0020228600000000 ] - [ 0.0004022200000000, -0.0000073900000000, 0.0007835000000000 ] - [ 0.0000653700000000, -0.0000050600000000, 0.0003759500000000 ] - [ -0.0007079800000000, 0.0480359600000000, -0.0001870600000000 ] - [ -0.0003083600000000, -0.0003971100000000, -0.0007150800000000 ] - [ -0.0003059100000000, 0.0001295600000000, 0.0007107700000000 ] - [ -0.0003060100000000, -0.0001160400000000, 0.0007156700000000 ] - [ -0.0014148600000000, -0.0002666700000000, 0.0002704800000000 ] - [ 0.0020584200000000, -0.0002695600000000, 0.0011657200000000 ] - [ 0.0009439200000000, -0.0000070800000000, -0.0004788000000000 ] - [ -0.0003378700000000, -0.0000050400000000, -0.0009569500000000 ] - [ -0.0002985800000000, 0.0001939100000000, 0.0003901100000000 ] - [ -0.0000655100000000, 0.0000190700000000, 0.0004617100000000 ] - [ 0.0003294900000000, 0.0002061200000000, -0.0014092800000000 ] - [ -0.0001942100000000, -0.0003275300000000, -0.0002962700000000 ] - [ 0.0003145000000000, 0.0000037800000000, -0.0001746600000000 ] - [ -0.0007741900000000, 0.0002259600000000, -0.0012884100000000 ] - [ 0.0000818700000000, 0.0000660500000000, 0.0004614800000000 ] - [ 0.0002569800000000, -0.0002543300000000, 0.0002830500000000 ] - [ 0.0010808900000000, -0.0000966000000000, 0.0005292000000000 ] - [ -0.0000016300000000, -0.0003151700000000, -0.0005815600000000 ] - [ 0.0000593300000000, 0.0000638400000000, 0.0004690300000000 ] - [ 0.0002366500000000, 0.0003931400000000, 0.0002874700000000 ] - [ -0.0000171400000000, -0.0001274800000000, 0.0003588300000000 ] - [ -0.0002493700000000, -0.0003008600000000, 0.0002903200000000 ] - [ -0.0006319200000000, 0.0005047800000000, 0.0006343700000000 ] - [ -0.0001225500000000, -0.0000075700000000, -0.0004547500000000 ] - [ -0.0000795800000000, -0.0012447900000000, -0.0003295800000000 ] - [ -0.0001072900000000, -0.0000458900000000, 0.0001851100000000 ] - [ -0.0005409600000000, 0.0001604500000000, 0.0007560900000000 ] - [ -0.0000878600000000, 0.0009811100000000, -0.0001052900000000 ] - [ 0.0000315600000000, 0.0006048800000000, -0.0007236400000000 ] - [ -0.0000417000000000, 0.0014204700000000, 0.0028962100000000 ] - [ -0.0002117200000000, 0.0001542200000000, 0.0002554800000000 ] - [ 0.0000629900000000, 0.0007354100000000, 0.0002080400000000 ] - [ 0.0001361700000000, 0.0024926500000000, -0.0031946700000000 ] - [ 0.0000671400000000, 0.0017031500000000, 0.0003845800000000 ] - [ 0.0000355700000000, -0.0003503800000000, 0.0001398400000000 ] - [ 0.0003142200000000, -0.0009550100000000, 0.0000861600000000 ] - [ -0.0000139400000000, -0.0001683200000000, 0.0006926400000000 ] - [ 0.0000086100000000, 0.0010473100000000, 0.0001596500000000 ] - [ 0.0004333900000000, -0.0009178000000000, -0.0010815100000000 ] - [ -0.0000088200000000, -0.0001123000000000, -0.0002428100000000 ] - [ -0.0005264300000000, -0.0167063300000000, -0.0004324300000000 ] - [ -0.0004882900000000, 0.0003394700000000, -0.0005105700000000 ] - [ -0.0004892300000000, 0.0001040100000000, 0.0005161900000000 ] - [ -0.0004883800000000, 0.0001809800000000, 0.0005095700000000 ] - [ 0.0014403000000000, 0.0005049500000000, 0.0008154100000000 ] - [ -0.0004768300000000, 0.0005078700000000, 0.0002019700000000 ] - [ 0.0000660500000000, 0.0001336400000000, -0.0006330200000000 ] - [ 0.0009171100000000, 0.0001319300000000, -0.0003853400000000 ] - [ -0.0000662800000000, -0.0154261200000000, 0.0008226700000000 ] - [ -0.0001375700000000, 0.0003293500000000, 0.0007756500000000 ] - [ -0.0001364800000000, -0.0000029300000000, -0.0007681500000000 ] - [ -0.0001367700000000, 0.0002352100000000, -0.0007762900000000 ] - [ 0.0002488800000000, 0.0025035300000000, -0.0002464400000000 ] - [ 0.0000254500000000, 0.0025429000000000, -0.0013082200000000 ] - [ 0.0001079300000000, 0.0000126200000000, 0.0006561300000000 ] - [ 0.0001672700000000, 0.0000082600000000, 0.0008974100000000 ] - [ 0.0004915900000000, -0.0141055500000000, -0.0003737000000000 ] - [ 0.0004083600000000, 0.0004936100000000, -0.0003426900000000 ] - [ 0.0004153100000000, -0.0012245400000000, 0.0003458300000000 ] - [ 0.0004093500000000, 0.0004595700000000, 0.0003427500000000 ] - [ -0.0009836300000000, 0.0002673800000000, 0.0013703900000000 ] - [ 0.0001756400000000, 0.0002664500000000, -0.0007009700000000 ] - [ -0.0004355700000000, -0.0000388000000000, -0.0004453200000000 ] - [ -0.0003826800000000, -0.0000464100000000, -0.0002383000000000 ] - [ -0.0004448200000000, -0.0426782100000000, -0.0006968600000000 ] - [ -0.0003644100000000, 0.0004625800000000, 0.0001437900000000 ] - [ -0.0003608900000000, -0.0001219600000000, -0.0001428200000000 ] - [ -0.0003638400000000, 0.0001421000000000, -0.0001445300000000 ] - [ 0.0011475400000000, 0.0005027100000000, 0.0002685900000000 ] - [ -0.0004321500000000, 0.0005099900000000, -0.0005640000000000 ] - [ -0.0000180800000000, -0.0000524800000000, -0.0000875300000000 ] - [ 0.0007514600000000, -0.0000562300000000, 0.0003799300000000 ] - [ -0.0004280500000000, -0.0143891300000000, 0.0005193300000000 ] - [ -0.0003398900000000, 0.0004792600000000, 0.0005030600000000 ] - [ -0.0003428500000000, -0.0004827800000000, -0.0005023300000000 ] - [ -0.0003417600000000, 0.0003963500000000, -0.0005035900000000 ] - [ 0.0012260200000000, -0.0001383800000000, -0.0002827600000000 ] - [ -0.0005577200000000, -0.0001480200000000, -0.0007276400000000 ] - [ -0.0003017700000000, 0.0003448600000000, -0.0000303300000000 ] - [ 0.0009924600000000, 0.0003434200000000, 0.0010438000000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006532800000000, -0.0022330600000000, -0.0016182800000000 ] - [ -0.0003035800000000, 0.0003106000000000, -0.0000821500000000 ] - [ -0.0003055800000000, -0.0002999900000000, 0.0000062700000000 ] - [ -0.0009926400000000, 0.0012673500000000, 0.0000784800000000 ] - [ 0.0013778300000000, -0.0008234500000000, -0.0013188800000000 ] - [ 0.0004624500000000, 0.0002914800000000, -0.0001582500000000 ] - [ -0.0026630700000000, 0.0013075100000000, 0.0009007500000000 ] - [ 0.0001822100000000, -0.0002836100000000, 0.0001614000000000 ] - [ 0.0013778300000000, 0.0008234500000000, -0.0013188800000000 ] - [ 0.0004624500000000, -0.0002914800000000, -0.0001582500000000 ] - [ -0.0026630700000000, -0.0013075100000000, 0.0009007500000000 ] - [ 0.0001822100000000, 0.0002836100000000, 0.0001614000000000 ] - [ -0.0003035800000000, -0.0003106000000000, -0.0000821500000000 ] - [ 0.0006532800000000, 0.0022330600000000, -0.0016182800000000 ] - [ -0.0009926400000000, -0.0012673500000000, 0.0000784800000000 ] - [ -0.0003055800000000, 0.0002999900000000, 0.0000062700000000 ] - [ -0.0001498100000000, -0.0008362500000000, -0.0003056500000000 ] - [ -0.0001498100000000, 0.0008362500000000, -0.0003056500000000 ] - [ -0.0000074700000000, -0.0005769300000000, 0.0000261300000000 ] - [ -0.0000074700000000, 0.0005769300000000, 0.0000261300000000 ] - [ -0.0001593400000000, 0.0000000000000000, 0.0052703000000000 ] - [ 0.0001526300000000, 0.0000000000000000, -0.0001132800000000 ] - [ 0.0016081900000000, 0.0000000000000000, 0.0008593800000000 ] - [ 0.0001590500000000, 0.0000000000000000, 0.0000985500000000 ] - [ -0.0110140900000000, 0.0000000000000000, -0.0115377000000000 ] - [ 0.0001020000000000, 0.0000000000000000, -0.0002278500000000 ] - [ 0.0007046000000000, 0.0000000000000000, -0.0012938900000000 ] - [ 0.0001353500000000, 0.0000000000000000, 0.0001858700000000 ] - [ 0.0000631400000000, 0.0027294800000000, 0.0021415300000000 ] - [ 0.0000631400000000, -0.0027294800000000, 0.0021415300000000 ] - [ -0.0004458200000000, 0.0002621500000000, -0.0006235900000000 ] - [ -0.0004458200000000, -0.0002621500000000, -0.0006235900000000 ] - [ 0.0299480900000000, 0.0000000000000000, 0.0729098400000000 ] - [ -0.0002426100000000, 0.0000000000000000, 0.0008972500000000 ] - [ -0.0015370500000000, 0.0000000000000000, -0.0050369800000000 ] - [ -0.0003446700000000, 0.0000000000000000, -0.0008512600000000 ] - [ -0.0001585800000000, -0.0001857900000000, 0.0020488600000000 ] - [ -0.0001585800000000, 0.0001857900000000, 0.0020488600000000 ] - [ -0.0000087900000000, -0.0000571800000000, -0.0003787900000000 ] - [ -0.0000087900000000, 0.0000571800000000, -0.0003787900000000 ] - [ -0.0698155300000000, 0.0000000000000000, 0.1422743100000000 ] - [ -0.0004297500000000, 0.0000000000000000, -0.0004153500000000 ] - [ -0.0002751700000000, 0.0000000000000000, -0.0019542900000000 ] - [ -0.0002497200000000, 0.0000000000000000, 0.0005025400000000 ] - [ 0.0004875800000000, 0.0001648100000000, 0.0026200700000000 ] - [ 0.0004875800000000, -0.0001648100000000, 0.0026200700000000 ] - [ -0.0001748200000000, -0.0000087500000000, -0.0015219900000000 ] - [ -0.0001748200000000, 0.0000087500000000, -0.0015219900000000 ] - [ -0.0008329100000000, 0.0010400200000000, -0.0014227800000000 ] - [ -0.0001714100000000, 0.0001850900000000, 0.0002721700000000 ] - [ 0.0011471600000000, 0.0003727700000000, -0.0008937400000000 ] - [ -0.0001779000000000, -0.0002048900000000, -0.0002923200000000 ] - [ -0.0000839900000000, 0.0002722100000000, -0.0007780600000000 ] - [ -0.0007878500000000, 0.0000543800000000, -0.0018172100000000 ] - [ 0.0003321500000000, 0.0000542600000000, 0.0007510200000000 ] - [ 0.0001344200000000, -0.0001252800000000, 0.0005392200000000 ] - [ -0.0007878500000000, -0.0000543800000000, -0.0018172100000000 ] - [ -0.0000839900000000, -0.0002722100000000, -0.0007780600000000 ] - [ 0.0001344200000000, 0.0001252800000000, 0.0005392200000000 ] - [ 0.0003321500000000, -0.0000542600000000, 0.0007510200000000 ] - [ -0.0008329100000000, -0.0010400200000000, -0.0014227800000000 ] - [ -0.0001714100000000, -0.0001850900000000, 0.0002721700000000 ] - [ 0.0011471600000000, -0.0003727700000000, -0.0008937400000000 ] - [ -0.0001779000000000, 0.0002048900000000, -0.0002923200000000 ] - [ 0.0023172000000000, 0.0018631200000000, 0.0042980100000000 ] - [ -0.0000436300000000, -0.0006398700000000, 0.0002249100000000 ] - [ -0.0011781700000000, 0.0001574000000000, 0.0005052300000000 ] - [ -0.0000601600000000, 0.0006538000000000, -0.0001777200000000 ] - [ 0.0002352000000000, -0.0016076400000000, -0.0000095900000000 ] - [ 0.0000277900000000, 0.0031974600000000, 0.0022075800000000 ] - [ -0.0003521100000000, 0.0001474400000000, -0.0000082100000000 ] - [ 0.0001032600000000, 0.0006465500000000, 0.0000661400000000 ] - [ 0.0000277900000000, -0.0031974600000000, 0.0022075800000000 ] - [ 0.0002352000000000, 0.0016076400000000, -0.0000095900000000 ] - [ 0.0001032600000000, -0.0006465500000000, 0.0000661400000000 ] - [ -0.0003521100000000, -0.0001474400000000, -0.0000082100000000 ] - [ 0.0023172000000000, -0.0018631200000000, 0.0042980100000000 ] - [ -0.0000436300000000, 0.0006398700000000, 0.0002249100000000 ] - [ -0.0011781700000000, -0.0001574000000000, 0.0005052300000000 ] - [ -0.0000601600000000, -0.0006538000000000, -0.0001777200000000 ] - [ -0.0177481000000000, 0.0000000000000000, 0.0511074000000000 ] - [ -0.0004789000000000, 0.0000000000000000, -0.0006521100000000 ] - [ -0.0005544100000000, 0.0000000000000000, 0.0028738200000000 ] - [ -0.0005311200000000, 0.0000000000000000, 0.0006499000000000 ] - [ -0.0000772200000000, -0.0007952900000000, -0.0006934600000000 ] - [ -0.0000772200000000, 0.0007952900000000, -0.0006934600000000 ] - [ 0.0006854400000000, -0.0002537400000000, -0.0000668300000000 ] - [ 0.0006854400000000, 0.0002537400000000, -0.0000668300000000 ] - [ 0.0332840300000000, 0.0000000000000000, 0.0181829100000000 ] - [ -0.0001289100000000, 0.0000000000000000, 0.0005729800000000 ] - [ -0.0007524700000000, 0.0000000000000000, 0.0029630600000000 ] - [ -0.0001079700000000, 0.0000000000000000, -0.0005823000000000 ] - [ 0.0003727000000000, -0.0009647400000000, -0.0025651200000000 ] - [ 0.0003727000000000, 0.0009647400000000, -0.0025651200000000 ] - [ 0.0001222600000000, -0.0000916600000000, 0.0013985400000000 ] - [ 0.0001222600000000, 0.0000916600000000, 0.0013985400000000 ] - [ -0.0302670300000000, 0.0000000000000000, -0.0067907500000000 ] - [ 0.0004054800000000, 0.0000000000000000, -0.0004935600000000 ] - [ 0.0039823900000000, 0.0000000000000000, 0.0038044900000000 ] - [ 0.0005588900000000, 0.0000000000000000, 0.0004788900000000 ] - [ 0.0000525200000000, 0.0011317800000000, -0.0007128600000000 ] - [ 0.0000525200000000, -0.0011317800000000, -0.0007128600000000 ] - [ -0.0000728100000000, 0.0005166600000000, 0.0002140300000000 ] - [ -0.0000728100000000, -0.0005166600000000, 0.0002140300000000 ] - [ 0.0716070700000000, 0.0000000000000000, -0.2734330800000000 ] - [ -0.0002948400000000, 0.0000000000000000, -0.0000587300000000 ] - [ 0.0004830700000000, 0.0000000000000000, 0.0017766500000000 ] - [ -0.0003150600000000, 0.0000000000000000, -0.0000413400000000 ] - [ 0.0005890200000000, 0.0004192600000000, -0.0011639300000000 ] - [ 0.0005890200000000, -0.0004192600000000, -0.0011639300000000 ] - [ 0.0007260500000000, 0.0002329800000000, 0.0006959200000000 ] - [ 0.0007260500000000, -0.0002329800000000, 0.0006959200000000 ] - [ -0.0109409300000000, 0.0000000000000000, -0.0105541200000000 ] - [ -0.0002787500000000, 0.0000000000000000, 0.0003507000000000 ] - [ -0.0002457900000000, 0.0000000000000000, 0.0026451700000000 ] - [ -0.0004081500000000, 0.0000000000000000, -0.0003235800000000 ] - [ 0.0000845700000000, 0.0001672400000000, -0.0012536600000000 ] - [ 0.0000845700000000, -0.0001672400000000, -0.0012536600000000 ] - [ 0.0008868700000000, -0.0001190200000000, 0.0016848600000000 ] - [ 0.0008868700000000, 0.0001190200000000, 0.0016848600000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012695700000000, 0.0025823000000000, 0.0017574900000000 ] - [ -0.0003089600000000, 0.0000212100000000, 0.0002155100000000 ] - [ -0.0003092400000000, -0.0000341000000000, -0.0001423300000000 ] - [ 0.0003685400000000, -0.0015925100000000, -0.0002252800000000 ] - [ -0.0007631400000000, 0.0011709200000000, 0.0011992400000000 ] - [ 0.0001502000000000, 0.0000399500000000, 0.0000229800000000 ] - [ 0.0032819900000000, -0.0016380400000000, -0.0007678200000000 ] - [ 0.0004308000000000, -0.0000489600000000, -0.0000260000000000 ] - [ -0.0007631400000000, -0.0011709200000000, 0.0011992400000000 ] - [ 0.0001502000000000, -0.0000399500000000, 0.0000229800000000 ] - [ 0.0032819900000000, 0.0016380400000000, -0.0007678200000000 ] - [ 0.0004308000000000, 0.0000489600000000, -0.0000260000000000 ] - [ -0.0003089600000000, -0.0000212100000000, 0.0002155100000000 ] - [ -0.0012695700000000, -0.0025823000000000, 0.0017574900000000 ] - [ 0.0003685400000000, 0.0015925100000000, -0.0002252800000000 ] - [ -0.0003092400000000, 0.0000341000000000, -0.0001423300000000 ] - [ -0.0001362800000000, 0.0008378300000000, 0.0004256400000000 ] - [ -0.0001362800000000, -0.0008378300000000, 0.0004256400000000 ] - [ -0.0002821000000000, 0.0005799200000000, -0.0001505700000000 ] - [ -0.0002821000000000, -0.0005799200000000, -0.0001505700000000 ] - [ 0.0003901500000000, 0.0000000000000000, -0.0047161600000000 ] - [ 0.0001355500000000, 0.0000000000000000, -0.0000150900000000 ] - [ -0.0013563500000000, 0.0000000000000000, -0.0007293000000000 ] - [ 0.0001273000000000, 0.0000000000000000, 0.0000275700000000 ] - [ 0.0115325900000000, 0.0000000000000000, 0.0107035000000000 ] - [ 0.0002107700000000, 0.0000000000000000, -0.0005058300000000 ] - [ -0.0004131800000000, 0.0000000000000000, 0.0020257400000000 ] - [ 0.0001758500000000, 0.0000000000000000, 0.0005440400000000 ] - [ -0.0003650700000000, -0.0027250400000000, -0.0013993900000000 ] - [ -0.0003650700000000, 0.0027250400000000, -0.0013993900000000 ] - [ 0.0001303300000000, -0.0002657500000000, -0.0001021900000000 ] - [ 0.0001303300000000, 0.0002657500000000, -0.0001021900000000 ] - [ -0.0303123500000000, 0.0000000000000000, -0.0710033300000000 ] - [ -0.0002253800000000, 0.0000000000000000, 0.0002638100000000 ] - [ 0.0010494900000000, 0.0000000000000000, 0.0038808700000000 ] - [ -0.0001255600000000, 0.0000000000000000, -0.0003119100000000 ] - [ 0.0006436800000000, 0.0001826900000000, -0.0032180200000000 ] - [ 0.0006436800000000, -0.0001826900000000, -0.0032180200000000 ] - [ 0.0004746200000000, 0.0000576800000000, 0.0015440400000000 ] - [ 0.0004746200000000, -0.0000576800000000, 0.0015440400000000 ] - [ 0.0753843900000000, 0.0000000000000000, -0.1475379200000000 ] - [ -0.0001841900000000, 0.0000000000000000, -0.0010185300000000 ] - [ -0.0003453400000000, 0.0000000000000000, 0.0033916700000000 ] - [ -0.0003649300000000, 0.0000000000000000, 0.0009289000000000 ] - [ 0.0001260200000000, -0.0001730300000000, -0.0011908300000000 ] - [ 0.0001260200000000, 0.0001730300000000, -0.0011908300000000 ] - [ 0.0007867600000000, 0.0000103800000000, 0.0000913600000000 ] - [ 0.0007867600000000, -0.0000103800000000, 0.0000913600000000 ] - [ 0.0005172100000000, -0.0007233900000000, 0.0021757500000000 ] - [ -0.0001441800000000, 0.0001343300000000, 0.0004788500000000 ] - [ -0.0014727300000000, -0.0006962700000000, 0.0001468300000000 ] - [ -0.0001378200000000, -0.0001145600000000, -0.0004608400000000 ] - [ 0.0004006000000000, 0.0000490800000000, 0.0000263600000000 ] - [ 0.0011035200000000, 0.0002659300000000, 0.0010659500000000 ] - [ -0.0000198000000000, -0.0003769900000000, -0.0000009000000000 ] - [ 0.0001802800000000, -0.0001929400000000, 0.0002132600000000 ] - [ 0.0011035200000000, -0.0002659300000000, 0.0010659500000000 ] - [ 0.0004006000000000, -0.0000490800000000, 0.0000263600000000 ] - [ 0.0001802800000000, 0.0001929400000000, 0.0002132600000000 ] - [ -0.0000198000000000, 0.0003769900000000, -0.0000009000000000 ] - [ 0.0005172100000000, 0.0007233900000000, 0.0021757500000000 ] - [ -0.0001441800000000, -0.0001343300000000, 0.0004788500000000 ] - [ -0.0014727300000000, 0.0006962700000000, 0.0001468300000000 ] - [ -0.0001378200000000, 0.0001145600000000, -0.0004608400000000 ] - [ -0.0024506500000000, -0.0029647100000000, -0.0039456700000000 ] - [ -0.0000540500000000, -0.0004546200000000, 0.0001227100000000 ] - [ 0.0010963300000000, 0.0009413700000000, -0.0008603000000000 ] - [ -0.0000370700000000, 0.0004409100000000, -0.0001704900000000 ] - [ -0.0001388700000000, 0.0005104300000000, -0.0003426500000000 ] - [ 0.0000591200000000, -0.0042639800000000, -0.0025441000000000 ] - [ 0.0004609200000000, 0.0009543200000000, 0.0003528000000000 ] - [ -0.0000039000000000, 0.0004460400000000, 0.0002791600000000 ] - [ 0.0000591200000000, 0.0042639800000000, -0.0025441000000000 ] - [ -0.0001388700000000, -0.0005104300000000, -0.0003426500000000 ] - [ -0.0000039000000000, -0.0004460400000000, 0.0002791600000000 ] - [ 0.0004609200000000, -0.0009543200000000, 0.0003528000000000 ] - [ -0.0024506500000000, 0.0029647100000000, -0.0039456700000000 ] - [ -0.0000540500000000, 0.0004546200000000, 0.0001227100000000 ] - [ 0.0010963300000000, -0.0009413700000000, -0.0008603000000000 ] - [ -0.0000370700000000, -0.0004409100000000, -0.0001704900000000 ] - [ 0.0171959400000000, 0.0000000000000000, -0.0534621100000000 ] - [ -0.0004991100000000, 0.0000000000000000, -0.0003658300000000 ] - [ -0.0004147200000000, 0.0000000000000000, -0.0018608400000000 ] - [ -0.0004460400000000, 0.0000000000000000, 0.0003667700000000 ] - [ 0.0010501600000000, 0.0008014300000000, 0.0017072400000000 ] - [ 0.0010501600000000, -0.0008014300000000, 0.0017072400000000 ] - [ 0.0002966900000000, 0.0002527600000000, -0.0009549600000000 ] - [ 0.0002966900000000, -0.0002527600000000, -0.0009549600000000 ] - [ -0.0340631000000000, 0.0000000000000000, -0.0168079500000000 ] - [ -0.0001458200000000, 0.0000000000000000, 0.0009809600000000 ] - [ 0.0004947900000000, 0.0000000000000000, -0.0045282500000000 ] - [ -0.0001659000000000, 0.0000000000000000, -0.0009726700000000 ] - [ -0.0001036100000000, 0.0009655000000000, 0.0010093900000000 ] - [ -0.0001036100000000, -0.0009655000000000, 0.0010093900000000 ] - [ 0.0001544000000000, 0.0000932900000000, 0.0001510200000000 ] - [ 0.0001544000000000, -0.0000932900000000, 0.0001510200000000 ] - [ 0.0310886100000000, 0.0000000000000000, 0.0059535500000000 ] - [ 0.0004130400000000, 0.0000000000000000, -0.0001928400000000 ] - [ -0.0031449800000000, 0.0000000000000000, -0.0031105400000000 ] - [ 0.0002594700000000, 0.0000000000000000, 0.0002038200000000 ] - [ -0.0008767700000000, -0.0011374100000000, 0.0014019800000000 ] - [ -0.0008767700000000, 0.0011374100000000, 0.0014019800000000 ] - [ -0.0007449800000000, -0.0005163600000000, -0.0008995500000000 ] - [ -0.0007449800000000, 0.0005163600000000, -0.0008995500000000 ] - [ -0.0787025300000000, 0.0000000000000000, 0.2778906800000000 ] - [ -0.0004347600000000, 0.0000000000000000, 0.0003450500000000 ] - [ -0.0011941100000000, 0.0000000000000000, -0.0020722800000000 ] - [ -0.0004129500000000, 0.0000000000000000, -0.0002470700000000 ] - [ 0.0001335100000000, -0.0004132400000000, 0.0008772800000000 ] - [ 0.0001335100000000, 0.0004132400000000, 0.0008772800000000 ] - [ 0.0000059700000000, -0.0002344000000000, -0.0004114300000000 ] - [ 0.0000059700000000, 0.0002344000000000, -0.0004114300000000 ] - [ 0.0103469100000000, 0.0000000000000000, 0.0116124900000000 ] - [ -0.0004051500000000, 0.0000000000000000, 0.0006563000000000 ] - [ -0.0004415600000000, 0.0000000000000000, -0.0036681100000000 ] - [ -0.0002752800000000, 0.0000000000000000, -0.0006850500000000 ] - [ 0.0006028200000000, -0.0001621500000000, 0.0002463500000000 ] - [ 0.0006028200000000, 0.0001621500000000, 0.0002463500000000 ] - [ -0.0002014300000000, 0.0001151100000000, -0.0006799300000000 ] - [ -0.0002014300000000, -0.0001151100000000, -0.0006799300000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0031025600000000, -0.0013436000000000, -0.0010198000000000 ] - [ -0.0000552400000000, 0.0002211900000000, -0.0000181800000000 ] - [ -0.0005851400000000, -0.0000822900000000, -0.0001122300000000 ] - [ -0.0037521600000000, 0.0000834600000000, -0.0002286900000000 ] - [ -0.0012341900000000, 0.0009699800000000, 0.0004708900000000 ] - [ -0.0000182100000000, 0.0001612100000000, -0.0000095100000000 ] - [ 0.0056477700000000, -0.0002536400000000, -0.0002660500000000 ] - [ 0.0006834700000000, -0.0001482500000000, 0.0001435500000000 ] - [ -0.0012341900000000, -0.0009699800000000, 0.0004708900000000 ] - [ -0.0000182100000000, -0.0001612100000000, -0.0000095100000000 ] - [ 0.0056477700000000, 0.0002536400000000, -0.0002660500000000 ] - [ 0.0006834700000000, 0.0001482500000000, 0.0001435500000000 ] - [ -0.0000552400000000, -0.0002211900000000, -0.0000181800000000 ] - [ 0.0031025600000000, 0.0013436000000000, -0.0010198000000000 ] - [ -0.0037521600000000, -0.0000834600000000, -0.0002286900000000 ] - [ -0.0005851400000000, 0.0000822900000000, -0.0001122300000000 ] - [ -0.0003753400000000, -0.0008802200000000, -0.0001217800000000 ] - [ -0.0003753400000000, 0.0008802200000000, -0.0001217800000000 ] - [ 0.0000859400000000, 0.0019964100000000, 0.0001317600000000 ] - [ 0.0000859400000000, -0.0019964100000000, 0.0001317600000000 ] - [ 0.0004209900000000, 0.0000000000000000, 0.0031589100000000 ] - [ 0.0001544900000000, 0.0000000000000000, -0.0000247600000000 ] - [ 0.0025723700000000, 0.0000000000000000, 0.0008727100000000 ] - [ 0.0001340100000000, 0.0000000000000000, 0.0000863300000000 ] - [ -0.0153209400000000, 0.0000000000000000, -0.0098575500000000 ] - [ 0.0001423700000000, 0.0000000000000000, -0.0003455000000000 ] - [ -0.0014101100000000, 0.0000000000000000, 0.0117375600000000 ] - [ 0.0001265400000000, 0.0000000000000000, 0.0004871300000000 ] - [ -0.0006480900000000, -0.0015948300000000, 0.0003750400000000 ] - [ -0.0006480900000000, 0.0015948300000000, 0.0003750400000000 ] - [ 0.0007420500000000, 0.0021193200000000, -0.0021519400000000 ] - [ 0.0007420500000000, -0.0021193200000000, -0.0021519400000000 ] - [ -0.0247042700000000, 0.0000000000000000, -0.0030439300000000 ] - [ -0.0004601900000000, 0.0000000000000000, 0.0006451400000000 ] - [ -0.0006395500000000, 0.0000000000000000, 0.0010230500000000 ] - [ -0.0000677300000000, 0.0000000000000000, -0.0005263900000000 ] - [ 0.0007475300000000, -0.0011954500000000, -0.0012573600000000 ] - [ 0.0007475300000000, 0.0011954500000000, -0.0012573600000000 ] - [ -0.0001966600000000, 0.0002433000000000, 0.0005800700000000 ] - [ -0.0001966600000000, -0.0002433000000000, 0.0005800700000000 ] - [ 0.2737002200000000, 0.0000000000000000, 0.0663227800000000 ] - [ 0.0000630600000000, 0.0000000000000000, -0.0006905800000000 ] - [ -0.0050098600000000, 0.0000000000000000, 0.0038782900000000 ] - [ -0.0006246500000000, 0.0000000000000000, 0.0007497400000000 ] - [ -0.0024565600000000, -0.0007049600000000, 0.0003909600000000 ] - [ -0.0024565600000000, 0.0007049600000000, 0.0003909600000000 ] - [ 0.0021097300000000, 0.0001081200000000, -0.0008528900000000 ] - [ 0.0021097300000000, -0.0001081200000000, -0.0008528900000000 ] - [ -0.0009816000000000, 0.0012115500000000, -0.0010503600000000 ] - [ -0.0002479400000000, 0.0001752900000000, 0.0003105900000000 ] - [ 0.0006142200000000, -0.0083987600000000, 0.0158978100000000 ] - [ -0.0000429100000000, -0.0001267700000000, -0.0004540900000000 ] - [ 0.0003313100000000, 0.0000965200000000, -0.0002148900000000 ] - [ 0.0007954600000000, 0.0003482300000000, 0.0001641200000000 ] - [ -0.0012723300000000, 0.0008794000000000, 0.0007691000000000 ] - [ -0.0000554000000000, -0.0003579100000000, 0.0005336700000000 ] - [ 0.0007954600000000, -0.0003482300000000, 0.0001641200000000 ] - [ 0.0003313100000000, -0.0000965200000000, -0.0002148900000000 ] - [ -0.0000554000000000, 0.0003579100000000, 0.0005336700000000 ] - [ -0.0012723300000000, -0.0008794000000000, 0.0007691000000000 ] - [ -0.0009816000000000, -0.0012115500000000, -0.0010503600000000 ] - [ -0.0002479400000000, -0.0001752900000000, 0.0003105900000000 ] - [ 0.0006142200000000, 0.0083987600000000, 0.0158978100000000 ] - [ -0.0000429100000000, 0.0001267700000000, -0.0004540900000000 ] - [ 0.0034154100000000, 0.0021513900000000, 0.0051928000000000 ] - [ 0.0000447700000000, -0.0006193900000000, 0.0002465400000000 ] - [ 0.0065536200000000, 0.0084455700000000, -0.0233313000000000 ] - [ -0.0001505900000000, 0.0004200200000000, -0.0001585300000000 ] - [ -0.0000279700000000, 0.0000764300000000, -0.0004747300000000 ] - [ -0.0002667600000000, -0.0019183900000000, -0.0011017700000000 ] - [ 0.0016222000000000, -0.0028169300000000, 0.0025463400000000 ] - [ 0.0001003400000000, 0.0014829100000000, 0.0001008400000000 ] - [ -0.0002667600000000, 0.0019183900000000, -0.0011017700000000 ] - [ -0.0000279700000000, -0.0000764300000000, -0.0004747300000000 ] - [ 0.0001003400000000, -0.0014829100000000, 0.0001008400000000 ] - [ 0.0016222000000000, 0.0028169300000000, 0.0025463400000000 ] - [ 0.0034154100000000, -0.0021513900000000, 0.0051928000000000 ] - [ 0.0000447700000000, 0.0006193900000000, 0.0002465400000000 ] - [ 0.0065536200000000, -0.0084455700000000, -0.0233313000000000 ] - [ -0.0001505900000000, -0.0004200200000000, -0.0001585300000000 ] - [ 0.0292396900000000, 0.0000000000000000, 0.0387781800000000 ] - [ -0.0005802000000000, 0.0000000000000000, -0.0005335800000000 ] - [ 0.0046461400000000, 0.0000000000000000, -0.0037570200000000 ] - [ -0.0003838600000000, 0.0000000000000000, 0.0004620400000000 ] - [ 0.0014561700000000, 0.0006051300000000, 0.0009105000000000 ] - [ 0.0014561700000000, -0.0006051300000000, 0.0009105000000000 ] - [ -0.0004445700000000, -0.0002870800000000, -0.0000045500000000 ] - [ -0.0004445700000000, 0.0002870800000000, -0.0000045500000000 ] - [ 0.0080016000000000, 0.0000000000000000, 0.0051387900000000 ] - [ -0.0000429200000000, 0.0000000000000000, 0.0007554300000000 ] - [ -0.0024829800000000, 0.0000000000000000, -0.0049790100000000 ] - [ -0.0002183400000000, 0.0000000000000000, -0.0008282700000000 ] - [ -0.0001242100000000, 0.0009347700000000, -0.0006027800000000 ] - [ -0.0001242100000000, -0.0009347700000000, -0.0006027800000000 ] - [ 0.0004955700000000, -0.0003341700000000, 0.0014464100000000 ] - [ 0.0004955700000000, 0.0003341700000000, 0.0014464100000000 ] - [ 0.0136025500000000, 0.0000000000000000, -0.0052051600000000 ] - [ 0.0006513100000000, 0.0000000000000000, -0.0004013800000000 ] - [ -0.0028005000000000, 0.0000000000000000, 0.0002228500000000 ] - [ 0.0001981000000000, 0.0000000000000000, 0.0002899700000000 ] - [ -0.0017612300000000, 0.0005665600000000, 0.0006289900000000 ] - [ -0.0017612300000000, -0.0005665600000000, 0.0006289900000000 ] - [ 0.0005509200000000, -0.0002223100000000, -0.0003579000000000 ] - [ 0.0005509200000000, 0.0002223100000000, -0.0003579000000000 ] - [ 0.0696169600000000, 0.0000000000000000, -0.0103696400000000 ] - [ -0.0003897300000000, 0.0000000000000000, 0.0002063600000000 ] - [ 0.0011184700000000, 0.0000000000000000, -0.0002402000000000 ] - [ -0.0003266200000000, 0.0000000000000000, -0.0000770900000000 ] - [ 0.0011645100000000, 0.0008884000000000, -0.0004017600000000 ] - [ 0.0011645100000000, -0.0008884000000000, -0.0004017600000000 ] - [ -0.0001473000000000, -0.0006460700000000, -0.0004013200000000 ] - [ -0.0001473000000000, 0.0006460700000000, -0.0004013200000000 ] - [ -0.3858944100000000, 0.0000000000000000, -0.0860295600000000 ] - [ -0.0006746800000000, 0.0000000000000000, 0.0005080600000000 ] - [ 0.0038002300000000, 0.0000000000000000, -0.0006496300000000 ] - [ -0.0000656000000000, 0.0000000000000000, -0.0005049200000000 ] - [ 0.0025852800000000, -0.0006938500000000, -0.0003873700000000 ] - [ 0.0025852800000000, 0.0006938500000000, -0.0003873700000000 ] - [ -0.0010504400000000, 0.0004386000000000, 0.0005102100000000 ] - [ -0.0010504400000000, -0.0004386000000000, 0.0005102100000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0037336000000000, 0.0016800900000000, 0.0011494700000000 ] - [ -0.0005577100000000, 0.0001116500000000, 0.0001526500000000 ] - [ -0.0000260200000000, -0.0002484300000000, -0.0000228800000000 ] - [ 0.0031540700000000, -0.0004232000000000, 0.0001012200000000 ] - [ 0.0018521900000000, -0.0006492200000000, -0.0006167900000000 ] - [ 0.0006310200000000, 0.0001712700000000, -0.0001271200000000 ] - [ -0.0050517700000000, -0.0000972100000000, 0.0004185600000000 ] - [ -0.0000713500000000, -0.0001815300000000, -0.0000073000000000 ] - [ 0.0018521900000000, 0.0006492200000000, -0.0006167900000000 ] - [ 0.0006310200000000, -0.0001712700000000, -0.0001271200000000 ] - [ -0.0050517700000000, 0.0000972100000000, 0.0004185600000000 ] - [ -0.0000713500000000, 0.0001815300000000, -0.0000073000000000 ] - [ -0.0005577100000000, -0.0001116500000000, 0.0001526500000000 ] - [ -0.0037336000000000, -0.0016800900000000, 0.0011494700000000 ] - [ 0.0031540700000000, 0.0004232000000000, 0.0001012200000000 ] - [ -0.0000260200000000, 0.0002484300000000, -0.0000228800000000 ] - [ 0.0000864100000000, 0.0008859700000000, 0.0002470200000000 ] - [ 0.0000864100000000, -0.0008859700000000, 0.0002470200000000 ] - [ -0.0003676300000000, -0.0020055400000000, -0.0002595100000000 ] - [ -0.0003676300000000, 0.0020055400000000, -0.0002595100000000 ] - [ -0.0001531200000000, 0.0000000000000000, -0.0033083400000000 ] - [ 0.0001324000000000, 0.0000000000000000, -0.0001060200000000 ] - [ -0.0018810900000000, 0.0000000000000000, -0.0004427700000000 ] - [ 0.0001523600000000, 0.0000000000000000, 0.0000433200000000 ] - [ 0.0156566900000000, 0.0000000000000000, 0.0091659500000000 ] - [ 0.0001680800000000, 0.0000000000000000, -0.0003863700000000 ] - [ 0.0017396200000000, 0.0000000000000000, -0.0110530800000000 ] - [ 0.0001857000000000, 0.0000000000000000, 0.0002429400000000 ] - [ 0.0003255800000000, 0.0016039800000000, 0.0003615100000000 ] - [ 0.0003255800000000, -0.0016039800000000, 0.0003615100000000 ] - [ -0.0010485200000000, -0.0021251400000000, 0.0014227600000000 ] - [ -0.0010485200000000, 0.0021251400000000, 0.0014227600000000 ] - [ 0.0243598100000000, 0.0000000000000000, 0.0042846400000000 ] - [ -0.0000101100000000, 0.0000000000000000, 0.0005165200000000 ] - [ 0.0002180200000000, 0.0000000000000000, -0.0021632700000000 ] - [ -0.0004006400000000, 0.0000000000000000, -0.0006361700000000 ] - [ -0.0003024000000000, 0.0012008100000000, 0.0000955800000000 ] - [ -0.0003024000000000, -0.0012008100000000, 0.0000955800000000 ] - [ 0.0006706800000000, -0.0002435400000000, 0.0005825600000000 ] - [ 0.0006706800000000, 0.0002435400000000, 0.0005825600000000 ] - [ -0.2936495600000000, 0.0000000000000000, -0.0747041200000000 ] - [ -0.0006795900000000, 0.0000000000000000, -0.0007412600000000 ] - [ 0.0044194300000000, 0.0000000000000000, -0.0024565100000000 ] - [ 0.0000107300000000, 0.0000000000000000, 0.0006821200000000 ] - [ 0.0030767500000000, 0.0007131000000000, 0.0010439000000000 ] - [ 0.0030767500000000, -0.0007131000000000, 0.0010439000000000 ] - [ -0.0015008700000000, -0.0001102800000000, -0.0005732500000000 ] - [ -0.0015008700000000, 0.0001102800000000, -0.0005732500000000 ] - [ 0.0006681200000000, -0.0008955300000000, 0.0018061200000000 ] - [ -0.0000678100000000, 0.0001442600000000, 0.0004409800000000 ] - [ -0.0007349300000000, 0.0081206800000000, -0.0166563200000000 ] - [ -0.0002729100000000, -0.0001931100000000, -0.0002977300000000 ] - [ -0.0000159800000000, 0.0002233600000000, -0.0005376400000000 ] - [ -0.0004839600000000, -0.0000277600000000, -0.0009174700000000 ] - [ 0.0015935500000000, -0.0011934000000000, -0.0000219600000000 ] - [ 0.0003734000000000, 0.0000378100000000, 0.0002163500000000 ] - [ -0.0004839600000000, 0.0000277600000000, -0.0009174700000000 ] - [ -0.0000159800000000, -0.0002233600000000, -0.0005376400000000 ] - [ 0.0003734000000000, -0.0000378100000000, 0.0002163500000000 ] - [ 0.0015935500000000, 0.0011934000000000, -0.0000219600000000 ] - [ 0.0006681200000000, 0.0008955300000000, 0.0018061200000000 ] - [ -0.0000678100000000, -0.0001442600000000, 0.0004409800000000 ] - [ -0.0007349300000000, -0.0081206800000000, -0.0166563200000000 ] - [ -0.0002729100000000, 0.0001931100000000, -0.0002977300000000 ] - [ -0.0035276500000000, -0.0032659800000000, -0.0048721800000000 ] - [ -0.0001412000000000, -0.0004754000000000, 0.0001016500000000 ] - [ -0.0067031800000000, -0.0072864200000000, 0.0228505800000000 ] - [ 0.0000518200000000, 0.0006759300000000, -0.0001898700000000 ] - [ 0.0001280300000000, -0.0011734700000000, 0.0001255800000000 ] - [ 0.0003753600000000, 0.0008302700000000, 0.0007576900000000 ] - [ -0.0015424600000000, 0.0039049100000000, -0.0021925900000000 ] - [ -0.0000054000000000, -0.0003883800000000, 0.0002487800000000 ] - [ 0.0003753600000000, -0.0008302700000000, 0.0007576900000000 ] - [ 0.0001280300000000, 0.0011734700000000, 0.0001255800000000 ] - [ -0.0000054000000000, 0.0003883800000000, 0.0002487800000000 ] - [ -0.0015424600000000, -0.0039049100000000, -0.0021925900000000 ] - [ -0.0035276500000000, 0.0032659800000000, -0.0048721800000000 ] - [ -0.0001412000000000, 0.0004754000000000, 0.0001016500000000 ] - [ -0.0067031800000000, 0.0072864200000000, 0.0228505800000000 ] - [ 0.0000518200000000, -0.0006759300000000, -0.0001898700000000 ] - [ -0.0303453600000000, 0.0000000000000000, -0.0402284200000000 ] - [ -0.0003966400000000, 0.0000000000000000, -0.0004838300000000 ] - [ -0.0056489300000000, 0.0000000000000000, 0.0047954700000000 ] - [ -0.0005950700000000, 0.0000000000000000, 0.0005551900000000 ] - [ -0.0004754600000000, -0.0006115400000000, 0.0001060000000000 ] - [ -0.0004754600000000, 0.0006115400000000, 0.0001060000000000 ] - [ 0.0014215000000000, 0.0002916300000000, -0.0010176200000000 ] - [ 0.0014215000000000, -0.0002916300000000, -0.0010176200000000 ] - [ -0.0083038800000000, 0.0000000000000000, -0.0036531200000000 ] - [ -0.0002300600000000, 0.0000000000000000, 0.0007988900000000 ] - [ 0.0022008600000000, 0.0000000000000000, 0.0034086800000000 ] - [ -0.0000553400000000, 0.0000000000000000, -0.0007264000000000 ] - [ 0.0004126200000000, -0.0009314700000000, -0.0009538200000000 ] - [ 0.0004126200000000, 0.0009314700000000, -0.0009538200000000 ] - [ -0.0002245600000000, 0.0003340900000000, 0.0001065000000000 ] - [ -0.0002245600000000, -0.0003340900000000, 0.0001065000000000 ] - [ -0.0128930100000000, 0.0000000000000000, 0.0045674100000000 ] - [ 0.0001673000000000, 0.0000000000000000, -0.0002843600000000 ] - [ 0.0036058200000000, 0.0000000000000000, 0.0003928000000000 ] - [ 0.0006198300000000, 0.0000000000000000, 0.0003929200000000 ] - [ 0.0009577800000000, -0.0005603100000000, 0.0000587800000000 ] - [ 0.0009577800000000, 0.0005603100000000, 0.0000587800000000 ] - [ -0.0013745700000000, 0.0002227800000000, -0.0003279100000000 ] - [ -0.0013745700000000, -0.0002227800000000, -0.0003279100000000 ] - [ -0.0717635400000000, 0.0000000000000000, 0.0109185400000000 ] - [ -0.0003376100000000, 0.0000000000000000, 0.0000796000000000 ] - [ -0.0018735300000000, 0.0000000000000000, -0.0000447800000000 ] - [ -0.0004029100000000, 0.0000000000000000, -0.0002097900000000 ] - [ -0.0004271900000000, -0.0008963000000000, 0.0001157500000000 ] - [ -0.0004271900000000, 0.0008963000000000, 0.0001157500000000 ] - [ 0.0008745500000000, 0.0006473600000000, 0.0006875300000000 ] - [ 0.0008745500000000, -0.0006473600000000, 0.0006875300000000 ] - [ 0.4054568500000000, 0.0000000000000000, 0.0941760700000000 ] - [ -0.0000086900000000, 0.0000000000000000, 0.0004998300000000 ] - [ -0.0045043800000000, 0.0000000000000000, -0.0003543400000000 ] - [ -0.0006186800000000, 0.0000000000000000, -0.0005022400000000 ] - [ -0.0019079300000000, 0.0006913300000000, -0.0006202200000000 ] - [ -0.0019079300000000, -0.0006913300000000, -0.0006202200000000 ] - [ 0.0017407500000000, -0.0004405100000000, 0.0004967900000000 ] - [ 0.0017407500000000, 0.0004405100000000, 0.0004967900000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014534100000000, 0.0006523500000000, -0.0014682500000000 ] - [ -0.0002952300000000, -0.0006541100000000, 0.0002497600000000 ] - [ -0.0002580700000000, -0.0008756500000000, -0.0002157200000000 ] - [ -0.0015773200000000, 0.0003717200000000, 0.0002173200000000 ] - [ 0.0000264400000000, 0.0008971600000000, -0.0003295400000000 ] - [ 0.0003644700000000, -0.0005022300000000, 0.0000495400000000 ] - [ -0.0001629900000000, 0.0023536700000000, 0.0014691200000000 ] - [ 0.0003279400000000, -0.0011452600000000, -0.0000760700000000 ] - [ 0.0005842900000000, 0.0005527000000000, 0.0001991300000000 ] - [ 0.0002503900000000, -0.0008358700000000, -0.0001829700000000 ] - [ 0.0007457500000000, 0.0028648800000000, -0.0011809800000000 ] - [ 0.0002889400000000, -0.0008085500000000, 0.0002063300000000 ] - [ -0.0003203400000000, -0.0009890700000000, -0.0001158300000000 ] - [ 0.0008513800000000, 0.0003345100000000, 0.0016026400000000 ] - [ 0.0009493100000000, 0.0006984000000000, -0.0003512500000000 ] - [ -0.0003592600000000, -0.0005398000000000, 0.0000836200000000 ] - [ -0.0003230000000000, -0.0000047900000000, -0.0001557600000000 ] - [ 0.0000356400000000, 0.0000032200000000, 0.0002774400000000 ] - [ 0.0003663600000000, -0.0018479800000000, -0.0007415100000000 ] - [ -0.0006601400000000, -0.0018549900000000, 0.0006280000000000 ] - [ 0.0001442500000000, 0.0011614500000000, -0.0000583900000000 ] - [ 0.0001437900000000, -0.0007001200000000, -0.0000668800000000 ] - [ 0.0001373800000000, 0.0043711900000000, 0.0000612500000000 ] - [ 0.0001427000000000, -0.0008498200000000, 0.0000638000000000 ] - [ 0.0001014900000000, -0.0020274400000000, -0.0003975000000000 ] - [ 0.0001565400000000, -0.0011925000000000, -0.0003648300000000 ] - [ 0.0001632100000000, 0.0191781600000000, 0.0003718800000000 ] - [ 0.0001552400000000, -0.0013885900000000, 0.0003663400000000 ] - [ -0.0010321200000000, -0.0003856800000000, 0.0019948600000000 ] - [ 0.0007305600000000, -0.0003759400000000, -0.0012781100000000 ] - [ -0.0003351300000000, -0.0021324600000000, 0.0011818200000000 ] - [ 0.0000233200000000, -0.0021380000000000, -0.0019226400000000 ] - [ -0.0002920600000000, -0.0031071700000000, 0.0005724300000000 ] - [ -0.0002338800000000, -0.0004152200000000, 0.0005808500000000 ] - [ -0.0002296900000000, -0.0000373400000000, -0.0005767500000000 ] - [ -0.0002349400000000, -0.0003646500000000, -0.0005811600000000 ] - [ -0.0018818600000000, -0.0005370200000000, -0.0007265900000000 ] - [ 0.0023751600000000, -0.0005400000000000, -0.0004298100000000 ] - [ 0.0005834800000000, -0.0000700700000000, 0.0007168500000000 ] - [ -0.0001168000000000, -0.0000693500000000, 0.0004422300000000 ] - [ 0.0006324800000000, 0.0564043900000000, -0.0004452600000000 ] - [ -0.0003063100000000, -0.0005599500000000, -0.0007159800000000 ] - [ -0.0003149800000000, -0.0000278600000000, 0.0007220200000000 ] - [ -0.0003076900000000, -0.0003302800000000, 0.0007159500000000 ] - [ 0.0007537600000000, 0.0000100000000000, 0.0011037900000000 ] - [ -0.0001443000000000, 0.0000149800000000, 0.0003257000000000 ] - [ -0.0002558700000000, -0.0000047000000000, -0.0001866100000000 ] - [ 0.0008758700000000, -0.0000032800000000, -0.0012514100000000 ] - [ -0.0003698000000000, 0.0001869200000000, 0.0002862500000000 ] - [ -0.0000431200000000, -0.0000873800000000, 0.0005494200000000 ] - [ -0.0102449300000000, 0.0009330500000000, 0.0137300600000000 ] - [ -0.0002804300000000, -0.0005511400000000, -0.0001812100000000 ] - [ 0.0000874100000000, 0.0000160300000000, -0.0004302900000000 ] - [ 0.0002109500000000, 0.0001707800000000, -0.0005252400000000 ] - [ 0.0011803700000000, -0.0007909700000000, 0.0001128000000000 ] - [ 0.0001415400000000, -0.0005698500000000, 0.0002456500000000 ] - [ 0.0001070600000000, -0.0001500900000000, -0.0002269500000000 ] - [ 0.0002277800000000, -0.0003017700000000, -0.0003236000000000 ] - [ 0.0001719000000000, -0.0002503300000000, 0.0005076500000000 ] - [ -0.0008736900000000, -0.0004734600000000, 0.0006398600000000 ] - [ 0.0000512800000000, -0.0001384000000000, 0.0004576300000000 ] - [ -0.0002722900000000, -0.0004069300000000, 0.0002027800000000 ] - [ 0.0098675100000000, 0.0011162800000000, -0.0143926800000000 ] - [ -0.0000350800000000, -0.0002322900000000, -0.0005715300000000 ] - [ -0.0007104800000000, -0.0016109800000000, -0.0006548200000000 ] - [ -0.0001131600000000, 0.0003154100000000, 0.0002014000000000 ] - [ 0.0113338900000000, -0.0014963800000000, -0.0211332100000000 ] - [ -0.0000946700000000, 0.0016995700000000, 0.0000202900000000 ] - [ 0.0001524500000000, 0.0001735100000000, -0.0006526400000000 ] - [ -0.0005056800000000, -0.0007927900000000, 0.0004795100000000 ] - [ -0.0019092200000000, 0.0026375000000000, -0.0020466400000000 ] - [ 0.0001328700000000, 0.0017637600000000, 0.0002754900000000 ] - [ 0.0005978300000000, 0.0003115200000000, -0.0008236900000000 ] - [ -0.0000556300000000, 0.0012640400000000, 0.0003086100000000 ] - [ -0.0000331600000000, 0.0006700900000000, 0.0000719200000000 ] - [ 0.0020284500000000, 0.0015511600000000, 0.0024091600000000 ] - [ 0.0006327000000000, -0.0005387100000000, 0.0010317400000000 ] - [ 0.0000148000000000, 0.0014094600000000, 0.0001439000000000 ] - [ -0.0113117200000000, -0.0025569200000000, 0.0205667300000000 ] - [ -0.0000023900000000, 0.0006069200000000, -0.0003681900000000 ] - [ -0.0003681700000000, -0.0125212400000000, -0.0004139000000000 ] - [ -0.0004889200000000, 0.0006242500000000, -0.0005102200000000 ] - [ -0.0004748200000000, -0.0038543800000000, 0.0004983100000000 ] - [ -0.0004876900000000, 0.0004736600000000, 0.0005092100000000 ] - [ 0.0005521000000000, 0.0000805400000000, 0.0000565900000000 ] - [ 0.0004230700000000, 0.0000755000000000, 0.0009651500000000 ] - [ 0.0007185700000000, 0.0005555000000000, -0.0013102300000000 ] - [ 0.0002566400000000, 0.0005571100000000, 0.0002974400000000 ] - [ -0.0001118000000000, 0.0001095700000000, 0.0007857900000000 ] - [ -0.0001374600000000, 0.0005346900000000, 0.0007760600000000 ] - [ -0.0001452400000000, -0.0030443200000000, -0.0007876900000000 ] - [ -0.0001372500000000, 0.0005332300000000, -0.0007771500000000 ] - [ 0.0014312800000000, 0.0012520100000000, -0.0014172800000000 ] - [ -0.0011719900000000, 0.0012600700000000, -0.0001303300000000 ] - [ -0.0002021800000000, 0.0003589900000000, 0.0000112900000000 ] - [ 0.0004798200000000, 0.0003583100000000, 0.0015472800000000 ] - [ 0.0004371200000000, -0.0003336800000000, -0.0003555200000000 ] - [ 0.0004096400000000, 0.0007677900000000, -0.0003428900000000 ] - [ 0.0004037300000000, -0.0025277600000000, 0.0003290600000000 ] - [ 0.0004079700000000, 0.0007636300000000, 0.0003422300000000 ] - [ 0.0008898900000000, 0.0016828200000000, 0.0009523800000000 ] - [ -0.0017204700000000, 0.0016903200000000, -0.0002772300000000 ] - [ -0.0009034300000000, 0.0003067700000000, -0.0002714300000000 ] - [ 0.0000890700000000, 0.0003030600000000, -0.0004127700000000 ] - [ -0.0001992400000000, -0.0143884900000000, 0.0001357800000000 ] - [ -0.0003646900000000, 0.0004794800000000, 0.0001448700000000 ] - [ -0.0003635000000000, -0.0004825200000000, -0.0001461500000000 ] - [ -0.0003636800000000, 0.0003965200000000, -0.0001446600000000 ] - [ 0.0011765800000000, -0.0001399300000000, 0.0000181100000000 ] - [ -0.0004558800000000, -0.0001466300000000, -0.0003106300000000 ] - [ 0.0003134800000000, 0.0003445400000000, 0.0002621200000000 ] - [ 0.0004147400000000, 0.0003440700000000, 0.0000277900000000 ] - [ -0.0015565600000000, -0.0458373800000000, 0.0001599700000000 ] - [ -0.0003418000000000, 0.0009162400000000, 0.0005031400000000 ] - [ -0.0003334000000000, -0.0004187300000000, -0.0005029800000000 ] - [ -0.0003404900000000, 0.0006495600000000, -0.0005041500000000 ] - [ -0.0003489400000000, 0.0008005900000000, -0.0004946000000000 ] - [ 0.0010382100000000, 0.0007990500000000, -0.0005139100000000 ] - [ 0.0007776200000000, 0.0001259300000000, 0.0004266000000000 ] - [ -0.0001000000000000, 0.0001205800000000, 0.0005814800000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006998700000000, -0.0016640600000000, -0.0018845600000000 ] - [ -0.0003420900000000, 0.0003354400000000, -0.0000402000000000 ] - [ -0.0002637000000000, -0.0003174900000000, 0.0000648300000000 ] - [ 0.0006924400000000, 0.0005460100000000, 0.0005863800000000 ] - [ 0.0000591400000000, 0.0000537300000000, -0.0007389300000000 ] - [ 0.0002854000000000, 0.0002553700000000, -0.0001856100000000 ] - [ 0.0007777600000000, 0.0015035600000000, 0.0015300400000000 ] - [ 0.0003529800000000, -0.0004124800000000, 0.0001246700000000 ] - [ 0.0000591400000000, -0.0000537300000000, -0.0007389300000000 ] - [ 0.0002854000000000, -0.0002553700000000, -0.0001856100000000 ] - [ 0.0007777600000000, -0.0015035600000000, 0.0015300400000000 ] - [ 0.0003529800000000, 0.0004124800000000, 0.0001246700000000 ] - [ -0.0003420900000000, -0.0003354400000000, -0.0000402000000000 ] - [ -0.0006998700000000, 0.0016640600000000, -0.0018845600000000 ] - [ 0.0006924400000000, -0.0005460100000000, 0.0005863800000000 ] - [ -0.0002637000000000, 0.0003174900000000, 0.0000648300000000 ] - [ -0.0001074700000000, -0.0005916800000000, -0.0001133300000000 ] - [ -0.0001074700000000, 0.0005916800000000, -0.0001133300000000 ] - [ -0.0001332400000000, -0.0014180000000000, 0.0005064800000000 ] - [ -0.0001332400000000, 0.0014180000000000, 0.0005064800000000 ] - [ 0.0018776300000000, 0.0000000000000000, -0.0018238200000000 ] - [ 0.0001677000000000, 0.0000000000000000, -0.0001223500000000 ] - [ -0.0000596200000000, 0.0000000000000000, 0.0023345300000000 ] - [ 0.0001419200000000, 0.0000000000000000, 0.0001086500000000 ] - [ -0.0127450600000000, 0.0000000000000000, -0.0026200800000000 ] - [ 0.0001214800000000, 0.0000000000000000, -0.0001827600000000 ] - [ 0.0013088700000000, 0.0000000000000000, -0.0096617600000000 ] - [ 0.0001229900000000, 0.0000000000000000, 0.0001648900000000 ] - [ 0.0002462700000000, 0.0008478800000000, 0.0005311200000000 ] - [ 0.0002462700000000, -0.0008478800000000, 0.0005311200000000 ] - [ -0.0002575800000000, 0.0018996400000000, -0.0022367700000000 ] - [ -0.0002575800000000, -0.0018996400000000, -0.0022367700000000 ] - [ 0.0041074400000000, 0.0000000000000000, 0.0065489000000000 ] - [ -0.0002624400000000, 0.0000000000000000, 0.0008709900000000 ] - [ -0.0052772700000000, 0.0000000000000000, -0.0092565600000000 ] - [ -0.0003212800000000, 0.0000000000000000, -0.0009441400000000 ] - [ -0.0000796500000000, 0.0000154400000000, 0.0018611600000000 ] - [ -0.0000796500000000, -0.0000154400000000, 0.0018611600000000 ] - [ 0.0001149700000000, -0.0002522000000000, -0.0011853400000000 ] - [ 0.0001149700000000, 0.0002522000000000, -0.0011853400000000 ] - [ 0.0785752300000000, 0.0000000000000000, 0.0823122500000000 ] - [ -0.0003290300000000, 0.0000000000000000, -0.0004207300000000 ] - [ -0.0012237600000000, 0.0000000000000000, -0.0040457800000000 ] - [ -0.0003566400000000, 0.0000000000000000, 0.0004333300000000 ] - [ 0.0001965900000000, 0.0000540300000000, 0.0016592200000000 ] - [ 0.0001965900000000, -0.0000540300000000, 0.0016592200000000 ] - [ 0.0000949500000000, 0.0001148900000000, -0.0026815100000000 ] - [ 0.0000949500000000, -0.0001148900000000, -0.0026815100000000 ] - [ -0.0002118300000000, 0.0007857100000000, -0.0006257400000000 ] - [ -0.0001673500000000, 0.0001966600000000, 0.0002906300000000 ] - [ 0.0083204900000000, 0.0058378800000000, 0.0015734700000000 ] - [ -0.0001949000000000, -0.0002034800000000, -0.0002417700000000 ] - [ 0.0000714900000000, 0.0001452200000000, -0.0006233600000000 ] - [ 0.0001033900000000, -0.0001204000000000, -0.0010368700000000 ] - [ -0.0004970100000000, 0.0004221800000000, 0.0015032400000000 ] - [ -0.0000366800000000, -0.0002219000000000, 0.0007374500000000 ] - [ 0.0001033900000000, 0.0001204000000000, -0.0010368700000000 ] - [ 0.0000714900000000, -0.0001452200000000, -0.0006233600000000 ] - [ -0.0000366800000000, 0.0002219000000000, 0.0007374500000000 ] - [ -0.0004970100000000, -0.0004221800000000, 0.0015032400000000 ] - [ -0.0002118300000000, -0.0007857100000000, -0.0006257400000000 ] - [ -0.0001673500000000, -0.0001966600000000, 0.0002906300000000 ] - [ 0.0083204900000000, -0.0058378800000000, 0.0015734700000000 ] - [ -0.0001949000000000, 0.0002034800000000, -0.0002417700000000 ] - [ 0.0022388000000000, 0.0009402400000000, 0.0027824900000000 ] - [ -0.0000574800000000, -0.0006481400000000, 0.0001819000000000 ] - [ -0.0123152600000000, -0.0082538800000000, 0.0151574800000000 ] - [ -0.0000448900000000, 0.0006898600000000, -0.0002193400000000 ] - [ 0.0000773000000000, -0.0008752300000000, 0.0000667700000000 ] - [ -0.0006384700000000, 0.0002976400000000, 0.0003819300000000 ] - [ 0.0015893300000000, -0.0021684300000000, 0.0012220900000000 ] - [ 0.0002132900000000, 0.0013042500000000, 0.0000292800000000 ] - [ -0.0006384700000000, -0.0002976400000000, 0.0003819300000000 ] - [ 0.0000773000000000, 0.0008752300000000, 0.0000667700000000 ] - [ 0.0002132900000000, -0.0013042500000000, 0.0000292800000000 ] - [ 0.0015893300000000, 0.0021684300000000, 0.0012220900000000 ] - [ 0.0022388000000000, -0.0009402400000000, 0.0027824900000000 ] - [ -0.0000574800000000, 0.0006481400000000, 0.0001819000000000 ] - [ -0.0123152600000000, 0.0082538800000000, 0.0151574800000000 ] - [ -0.0000448900000000, -0.0006898600000000, -0.0002193400000000 ] - [ 0.0434521400000000, 0.0000000000000000, 0.0228951800000000 ] - [ -0.0005099100000000, 0.0000000000000000, -0.0006775800000000 ] - [ -0.0030493100000000, 0.0000000000000000, 0.0052193500000000 ] - [ -0.0005109800000000, 0.0000000000000000, 0.0006669200000000 ] - [ 0.0002680500000000, -0.0002669700000000, -0.0000571100000000 ] - [ 0.0002680500000000, 0.0002669700000000, -0.0000571100000000 ] - [ 0.0003589600000000, -0.0008122000000000, 0.0009115300000000 ] - [ 0.0003589600000000, 0.0008122000000000, 0.0009115300000000 ] - [ 0.0016746900000000, 0.0000000000000000, -0.0049320600000000 ] - [ -0.0001248400000000, 0.0000000000000000, 0.0005628900000000 ] - [ 0.0014577300000000, 0.0000000000000000, 0.0076733600000000 ] - [ -0.0001108100000000, 0.0000000000000000, -0.0005374000000000 ] - [ -0.0003740800000000, -0.0008968700000000, -0.0019538700000000 ] - [ -0.0003740800000000, 0.0008968700000000, -0.0019538700000000 ] - [ 0.0003996400000000, -0.0003334000000000, 0.0023738900000000 ] - [ 0.0003996400000000, 0.0003334000000000, 0.0023738900000000 ] - [ -0.0007327500000000, 0.0000000000000000, -0.0010500000000000 ] - [ 0.0004925400000000, 0.0000000000000000, -0.0004742600000000 ] - [ 0.0030892700000000, 0.0000000000000000, 0.0120717900000000 ] - [ 0.0004793300000000, 0.0000000000000000, 0.0005300400000000 ] - [ 0.0002767800000000, 0.0009787600000000, -0.0008435300000000 ] - [ 0.0002767800000000, -0.0009787600000000, -0.0008435300000000 ] - [ -0.0002904600000000, 0.0007912300000000, 0.0005312200000000 ] - [ -0.0002904600000000, -0.0007912300000000, 0.0005312200000000 ] - [ -0.0265052300000000, 0.0000000000000000, -0.0109850400000000 ] - [ -0.0003188900000000, 0.0000000000000000, -0.0000093000000000 ] - [ 0.0023210700000000, 0.0000000000000000, 0.0030157600000000 ] - [ -0.0002839200000000, 0.0000000000000000, 0.0000372000000000 ] - [ 0.0005940100000000, 0.0002242100000000, -0.0008940700000000 ] - [ 0.0005940100000000, -0.0002242100000000, -0.0008940700000000 ] - [ 0.0007530900000000, 0.0005358200000000, 0.0013252100000000 ] - [ 0.0007530900000000, -0.0005358200000000, 0.0013252100000000 ] - [ -0.0901411400000000, 0.0000000000000000, -0.1398411700000000 ] - [ -0.0003383700000000, 0.0000000000000000, 0.0002862900000000 ] - [ -0.0001857600000000, 0.0000000000000000, 0.0017827600000000 ] - [ -0.0003397700000000, 0.0000000000000000, -0.0003415200000000 ] - [ 0.0004631100000000, 0.0000090800000000, -0.0015880800000000 ] - [ 0.0004631100000000, -0.0000090800000000, -0.0015880800000000 ] - [ 0.0003321800000000, 0.0000775500000000, 0.0014231000000000 ] - [ 0.0003321800000000, -0.0000775500000000, 0.0014231000000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000960000000000, 0.0019931700000000, 0.0020074300000000 ] - [ -0.0002690400000000, -0.0000028700000000, 0.0001729400000000 ] - [ -0.0003507300000000, -0.0000145000000000, -0.0002013700000000 ] - [ -0.0013163800000000, -0.0008768700000000, -0.0007259900000000 ] - [ 0.0005457400000000, 0.0002813000000000, 0.0006070300000000 ] - [ 0.0003255100000000, 0.0000764100000000, 0.0000490100000000 ] - [ -0.0001859400000000, -0.0019984600000000, -0.0012480900000000 ] - [ 0.0002609600000000, 0.0000806100000000, 0.0000113100000000 ] - [ 0.0005457400000000, -0.0002813000000000, 0.0006070300000000 ] - [ 0.0003255100000000, -0.0000764100000000, 0.0000490100000000 ] - [ -0.0001859400000000, 0.0019984600000000, -0.0012480900000000 ] - [ 0.0002609600000000, -0.0000806100000000, 0.0000113100000000 ] - [ -0.0002690400000000, 0.0000028700000000, 0.0001729400000000 ] - [ 0.0000960000000000, -0.0019931700000000, 0.0020074300000000 ] - [ -0.0013163800000000, 0.0008768700000000, -0.0007259900000000 ] - [ -0.0003507300000000, 0.0000145000000000, -0.0002013700000000 ] - [ -0.0001819500000000, 0.0005898800000000, 0.0002336100000000 ] - [ -0.0001819500000000, -0.0005898800000000, 0.0002336100000000 ] - [ -0.0001498000000000, 0.0014218300000000, -0.0006324500000000 ] - [ -0.0001498000000000, -0.0014218300000000, -0.0006324500000000 ] - [ -0.0015764200000000, 0.0000000000000000, 0.0017080500000000 ] - [ 0.0001198700000000, 0.0000000000000000, -0.0000083700000000 ] - [ 0.0005194100000000, 0.0000000000000000, -0.0021216600000000 ] - [ 0.0001445600000000, 0.0000000000000000, 0.0000186700000000 ] - [ 0.0129905300000000, 0.0000000000000000, 0.0018295000000000 ] - [ 0.0001898500000000, 0.0000000000000000, -0.0005502900000000 ] - [ -0.0009987700000000, 0.0000000000000000, 0.0104061500000000 ] - [ 0.0001886600000000, 0.0000000000000000, 0.0005644400000000 ] - [ -0.0005598100000000, -0.0008522800000000, 0.0002057500000000 ] - [ -0.0005598100000000, 0.0008522800000000, 0.0002057500000000 ] - [ -0.0000539600000000, -0.0018917600000000, 0.0015008100000000 ] - [ -0.0000539600000000, 0.0018917600000000, 0.0015008100000000 ] - [ -0.0047508900000000, 0.0000000000000000, -0.0054501200000000 ] - [ -0.0002075400000000, 0.0000000000000000, 0.0002901500000000 ] - [ 0.0047831700000000, 0.0000000000000000, 0.0080769800000000 ] - [ -0.0001467900000000, 0.0000000000000000, -0.0002189000000000 ] - [ 0.0005442200000000, -0.0000219200000000, -0.0030228100000000 ] - [ 0.0005442200000000, 0.0000219200000000, -0.0030228100000000 ] - [ 0.0003522300000000, 0.0002541000000000, 0.0023464600000000 ] - [ 0.0003522300000000, -0.0002541000000000, 0.0023464600000000 ] - [ -0.0798013400000000, 0.0000000000000000, -0.0829105000000000 ] - [ -0.0002843600000000, 0.0000000000000000, -0.0010119200000000 ] - [ 0.0005867600000000, 0.0000000000000000, 0.0054803700000000 ] - [ -0.0002598400000000, 0.0000000000000000, 0.0009976100000000 ] - [ 0.0004065100000000, -0.0000572900000000, -0.0002284700000000 ] - [ 0.0004065100000000, 0.0000572900000000, -0.0002284700000000 ] - [ 0.0005270700000000, -0.0001127100000000, 0.0012450000000000 ] - [ 0.0005270700000000, 0.0001127100000000, 0.0012450000000000 ] - [ -0.0001070100000000, -0.0004637300000000, 0.0013705700000000 ] - [ -0.0001488700000000, 0.0001229000000000, 0.0004596900000000 ] - [ -0.0086150700000000, -0.0060453900000000, -0.0024980800000000 ] - [ -0.0001202700000000, -0.0001161300000000, -0.0005114800000000 ] - [ 0.0002457500000000, 0.0001746900000000, -0.0001282900000000 ] - [ 0.0002161600000000, 0.0004388400000000, 0.0002858000000000 ] - [ 0.0008084000000000, -0.0007378700000000, -0.0007499200000000 ] - [ 0.0003515900000000, -0.0000979600000000, 0.0000148800000000 ] - [ 0.0002161600000000, -0.0004388400000000, 0.0002858000000000 ] - [ 0.0002457500000000, -0.0001746900000000, -0.0001282900000000 ] - [ 0.0003515900000000, 0.0000979600000000, 0.0000148800000000 ] - [ 0.0008084000000000, 0.0007378700000000, -0.0007499200000000 ] - [ -0.0001070100000000, 0.0004637300000000, 0.0013705700000000 ] - [ -0.0001488700000000, -0.0001229000000000, 0.0004596900000000 ] - [ -0.0086150700000000, 0.0060453900000000, -0.0024980800000000 ] - [ -0.0001202700000000, 0.0001161300000000, -0.0005114800000000 ] - [ -0.0023308700000000, -0.0020320900000000, -0.0024223900000000 ] - [ -0.0000389800000000, -0.0004470100000000, 0.0001660700000000 ] - [ 0.0124480200000000, 0.0095359500000000, -0.0157425900000000 ] - [ -0.0000537700000000, 0.0004052600000000, -0.0001291200000000 ] - [ 0.0000197800000000, -0.0002174300000000, -0.0004191200000000 ] - [ 0.0007307100000000, -0.0013952000000000, -0.0007383300000000 ] - [ -0.0014815600000000, 0.0032484300000000, -0.0008694900000000 ] - [ -0.0001148000000000, -0.0002052000000000, 0.0003162400000000 ] - [ 0.0007307100000000, 0.0013952000000000, -0.0007383300000000 ] - [ 0.0000197800000000, 0.0002174300000000, -0.0004191200000000 ] - [ -0.0001148000000000, 0.0002052000000000, 0.0003162400000000 ] - [ -0.0014815600000000, -0.0032484300000000, -0.0008694900000000 ] - [ -0.0023308700000000, 0.0020320900000000, -0.0024223900000000 ] - [ -0.0000389800000000, 0.0004470100000000, 0.0001660700000000 ] - [ 0.0124480200000000, -0.0095359500000000, -0.0157425900000000 ] - [ -0.0000537700000000, -0.0004052600000000, -0.0001291200000000 ] - [ -0.0450544200000000, 0.0000000000000000, -0.0241537200000000 ] - [ -0.0004679200000000, 0.0000000000000000, -0.0003410100000000 ] - [ 0.0020903500000000, 0.0000000000000000, -0.0042085600000000 ] - [ -0.0004666600000000, 0.0000000000000000, 0.0003497100000000 ] - [ 0.0007138700000000, 0.0002699000000000, 0.0010732700000000 ] - [ 0.0007138700000000, -0.0002699000000000, 0.0010732700000000 ] - [ 0.0006171200000000, 0.0008082200000000, -0.0019273500000000 ] - [ 0.0006171200000000, -0.0008082200000000, -0.0019273500000000 ] - [ -0.0019249000000000, 0.0000000000000000, 0.0065255600000000 ] - [ -0.0001483600000000, 0.0000000000000000, 0.0009903800000000 ] - [ -0.0017315900000000, 0.0000000000000000, -0.0092114100000000 ] - [ -0.0001629300000000, 0.0000000000000000, -0.0010179100000000 ] - [ 0.0006481500000000, 0.0009016000000000, 0.0003944700000000 ] - [ 0.0006481500000000, -0.0009016000000000, 0.0003944700000000 ] - [ -0.0001234700000000, 0.0003319600000000, -0.0008190600000000 ] - [ -0.0001234700000000, -0.0003319600000000, -0.0008190600000000 ] - [ 0.0016294000000000, 0.0000000000000000, 0.0003402600000000 ] - [ 0.0003277800000000, 0.0000000000000000, -0.0002126100000000 ] - [ -0.0022725200000000, 0.0000000000000000, -0.0112857800000000 ] - [ 0.0003374000000000, 0.0000000000000000, 0.0001528000000000 ] - [ -0.0010953000000000, -0.0009711500000000, 0.0015297100000000 ] - [ -0.0010953000000000, 0.0009711500000000, 0.0015297100000000 ] - [ -0.0005247100000000, -0.0007923100000000, -0.0012166900000000 ] - [ -0.0005247100000000, 0.0007923100000000, -0.0012166900000000 ] - [ 0.0260706100000000, 0.0000000000000000, 0.0111813500000000 ] - [ -0.0004096800000000, 0.0000000000000000, 0.0002951400000000 ] - [ -0.0030315600000000, 0.0000000000000000, -0.0032989000000000 ] - [ -0.0004443800000000, 0.0000000000000000, -0.0003244400000000 ] - [ 0.0001410100000000, -0.0002207900000000, 0.0006051200000000 ] - [ 0.0001410100000000, 0.0002207900000000, 0.0006051200000000 ] - [ -0.0000262200000000, -0.0005381900000000, -0.0010402900000000 ] - [ -0.0000262200000000, 0.0005381900000000, -0.0010402900000000 ] - [ 0.0898799800000000, 0.0000000000000000, 0.1408846800000000 ] - [ -0.0003467900000000, 0.0000000000000000, 0.0007200100000000 ] - [ -0.0004811500000000, 0.0000000000000000, -0.0027931200000000 ] - [ -0.0003419800000000, 0.0000000000000000, -0.0006669500000000 ] - [ 0.0002301600000000, -0.0000107800000000, 0.0005793600000000 ] - [ 0.0002301600000000, 0.0000107800000000, 0.0005793600000000 ] - [ 0.0003457600000000, -0.0000775700000000, -0.0004159400000000 ] - [ 0.0003457600000000, 0.0000775700000000, -0.0004159400000000 ]