# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58d043ce-267b-4b0c-9b4a-7ff921dbe315/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 Sr5Ta4O15 / P-3c1 (165) / materials id 769582](https://mdr.nims.go.jp/datasets/83e6aba6-98b2-434b-bdeb-6cfdc80617ea) ## 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: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.647663810000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.823831910000000, 4.891020340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.977038870000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.139176780000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472100700000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972100700000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.639176780000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027899300000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.360823220000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527899300000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.860823220000000 ] mass: 87.620000 - symbol: Ta # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.302098920000000 ] mass: 180.947880 - symbol: Ta # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.092267390000000 ] mass: 180.947880 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.407732610000000 ] mass: 180.947880 - symbol: Ta # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.592267390000000 ] mass: 180.947880 - symbol: Ta # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907732610000000 ] mass: 180.947880 - symbol: Ta # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.802098920000000 ] mass: 180.947880 - symbol: Ta # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197901080000000 ] mass: 180.947880 - symbol: Ta # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.697901080000000 ] mass: 180.947880 - symbol: O # 19 coordinates: [ 0.234675850000000, 0.333401950000000, 0.555875960000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.211132610000000, 0.328963330000000, 0.345591850000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.456973340000000, 0.456973340000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.543026660000000, 0.543026660000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.117830720000000, 0.328963330000000, 0.845591850000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.098726100000000, 0.333401950000000, 0.055875960000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.666598050000000, 0.765324150000000, 0.055875960000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.671036670000000, 0.788867390000000, 0.845591850000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.671036670000000, 0.882169280000000, 0.345591850000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.666598050000000, 0.901273900000000, 0.555875960000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.765324150000000, 0.098726100000000, 0.944124040000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.098726100000000, 0.765324150000000, 0.555875960000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.117830720000000, 0.788867390000000, 0.345591850000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.788867390000000, 0.117830720000000, 0.154408150000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.543026660000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.456973340000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.211132610000000, 0.882169280000000, 0.845591850000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.882169280000000, 0.211132610000000, 0.654408150000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.901273900000000, 0.234675850000000, 0.444124040000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.234675850000000, 0.901273900000000, 0.055875960000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.333401950000000, 0.098726100000000, 0.444124040000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.328963330000000, 0.117830720000000, 0.654408150000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.456973340000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.543026660000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.328963330000000, 0.211132610000000, 0.154408150000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.333401950000000, 0.234675850000000, 0.944124040000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.901273900000000, 0.666598050000000, 0.944124040000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.882169280000000, 0.671036670000000, 0.154408150000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.788867390000000, 0.671036670000000, 0.654408150000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.765324150000000, 0.666598050000000, 0.444124040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.177064363893148, 0.102228158160823, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.204456315959627, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.043521709026904 ] # c*unit_cell: lattice: - [ 5.647663810000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.823831910000000, 4.891020340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.977038870000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.139176780000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472100700000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972100700000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.639176780000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027899300000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.360823220000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527899300000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.860823220000000 ] mass: 87.620000 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.302098920000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.092267390000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.407732610000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.592267390000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907732610000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.802098920000000 ] mass: 180.947880 reduced_to: 16 - symbol: Ta # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197901080000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.697901080000000 ] mass: 180.947880 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.234675850000000, 0.333401950000000, 0.555875960000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.211132610000000, 0.328963330000000, 0.345591850000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.456973340000000, 0.456973340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.543026660000000, 0.543026660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.117830720000000, 0.328963330000000, 0.845591850000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.098726100000000, 0.333401950000000, 0.055875960000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.666598050000000, 0.765324150000000, 0.055875960000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.671036670000000, 0.788867390000000, 0.845591850000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.671036670000000, 0.882169280000000, 0.345591850000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.666598050000000, 0.901273900000000, 0.555875960000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.765324150000000, 0.098726100000000, 0.944124040000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.098726100000000, 0.765324150000000, 0.555875960000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.117830720000000, 0.788867390000000, 0.345591850000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.788867390000000, 0.117830720000000, 0.154408150000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.543026660000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.456973340000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.211132610000000, 0.882169280000000, 0.845591850000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.882169280000000, 0.211132610000000, 0.654408150000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.901273900000000, 0.234675850000000, 0.444124040000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.234675850000000, 0.901273900000000, 0.055875960000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.333401950000000, 0.098726100000000, 0.444124040000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.328963330000000, 0.117830720000000, 0.654408150000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.456973340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.543026660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.328963330000000, 0.211132610000000, 0.154408150000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.333401950000000, 0.234675850000000, 0.944124040000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.901273900000000, 0.666598050000000, 0.944124040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.882169280000000, 0.671036670000000, 0.154408150000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.788867390000000, 0.671036670000000, 0.654408150000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.765324150000000, 0.666598050000000, 0.444124040000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 5.647663810000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.823831910000000, 4.891020340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.977038870000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.139176780000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472100700000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972100700000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.639176780000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027899300000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.360823220000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527899300000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.860823220000000 ] mass: 87.620000 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.302098920000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.092267390000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.407732610000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.592267390000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907732610000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.802098920000000 ] mass: 180.947880 reduced_to: 16 - symbol: Ta # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197901080000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.697901080000000 ] mass: 180.947880 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.234675850000000, 0.333401950000000, 0.555875960000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.211132610000000, 0.328963330000000, 0.345591850000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.456973340000000, 0.456973340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.543026660000000, 0.543026660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.117830720000000, 0.328963330000000, 0.845591850000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.098726100000000, 0.333401950000000, 0.055875960000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.666598050000000, 0.765324150000000, 0.055875960000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.671036670000000, 0.788867390000000, 0.845591850000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.671036670000000, 0.882169280000000, 0.345591850000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.666598050000000, 0.901273900000000, 0.555875960000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.765324150000000, 0.098726100000000, 0.944124040000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.098726100000000, 0.765324150000000, 0.555875960000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.117830720000000, 0.788867390000000, 0.345591850000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.788867390000000, 0.117830720000000, 0.154408150000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.543026660000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.456973340000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.211132610000000, 0.882169280000000, 0.845591850000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.882169280000000, 0.211132610000000, 0.654408150000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.901273900000000, 0.234675850000000, 0.444124040000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.234675850000000, 0.901273900000000, 0.055875960000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.333401950000000, 0.098726100000000, 0.444124040000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.328963330000000, 0.117830720000000, 0.654408150000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.456973340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.543026660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.328963330000000, 0.211132610000000, 0.154408150000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.333401950000000, 0.234675850000000, 0.944124040000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.901273900000000, 0.666598050000000, 0.944124040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.882169280000000, 0.671036670000000, 0.154408150000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.788867390000000, 0.671036670000000, 0.654408150000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.765324150000000, 0.666598050000000, 0.444124040000000 ] mass: 15.999400 reduced_to: 48displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0678140100000000, -0.0001857900000000, 0.0001495800000000 ] - [ -0.0000002500000000, -0.0000004400000000, 0.0000324000000000 ] - [ 0.0028236900000000, -0.0002538100000000, 0.0000248700000000 ] - [ -0.0000021700000000, 0.0000000000000000, 0.0000007100000000 ] - [ -0.0021617500000000, 0.0000693400000000, 0.0000467700000000 ] - [ -0.0000005000000000, -0.0000002200000000, -0.0000250600000000 ] - [ 0.0031691800000000, -0.0007134300000000, -0.0000594700000000 ] - [ 0.0003591700000000, -0.0000494000000000, 0.0000241500000000 ] - [ -0.0000090500000000, 0.0000000200000000, -0.0000305300000000 ] - [ -0.0000595400000000, -0.0000003500000000, 0.0000257500000000 ] - [ -0.0058140400000000, -0.0005910400000000, -0.0000188000000000 ] - [ 0.0367820000000000, 0.0044770400000000, 0.0000214200000000 ] - [ 0.0001215000000000, 0.0000462300000000, -0.0001910400000000 ] - [ 0.0000034400000000, -0.0000020300000000, 0.0001935900000000 ] - [ 0.0005644500000000, 0.0002306300000000, -0.0001902200000000 ] - [ 0.0000092300000000, -0.0000110300000000, 0.0000063500000000 ] - [ 0.0223484100000000, 0.0059234800000000, 0.0001422400000000 ] - [ 0.0000045000000000, 0.0000013200000000, -0.0000036400000000 ] - [ 0.0000043100000000, 0.0000389700000000, -0.0001063700000000 ] - [ 0.0007551500000000, -0.0000755400000000, -0.0000142500000000 ] - [ -0.0000695200000000, -0.0001133600000000, 0.0000063100000000 ] - [ -0.0008819300000000, 0.0008126200000000, -0.0031800300000000 ] - [ -0.0000959800000000, -0.0001129200000000, -0.0001340800000000 ] - [ 0.0034433200000000, -0.0011266200000000, 0.0019117900000000 ] - [ 0.0003913500000000, -0.0024586100000000, -0.0060782100000000 ] - [ 0.0001075700000000, 0.0000122000000000, -0.0001375000000000 ] - [ 0.0004567500000000, -0.0001317200000000, -0.0002690300000000 ] - [ -0.0000354800000000, -0.0000121500000000, -0.0001077500000000 ] - [ -0.0001701600000000, -0.0000969900000000, 0.0005652100000000 ] - [ 0.0000285200000000, -0.0000244600000000, -0.0001021700000000 ] - [ 0.0001770700000000, 0.0001711900000000, -0.0000960400000000 ] - [ 0.0041709800000000, -0.0036614800000000, -0.0011372700000000 ] - [ 0.0001281700000000, 0.0000000000000000, -0.0000001900000000 ] - [ 0.0011054600000000, 0.0004711000000000, -0.0001723500000000 ] - [ -0.0000865800000000, 0.0000943200000000, -0.0001050800000000 ] - [ 0.0001256000000000, -0.0000045100000000, 0.0001249100000000 ] - [ -0.0000435800000000, 0.0000170100000000, 0.0000499600000000 ] - [ 0.0006387900000000, 0.0009682800000000, 0.0036446700000000 ] - [ 0.0000445500000000, -0.0000119000000000, 0.0001474400000000 ] - [ -0.0000682000000000, -0.0001070100000000, 0.0001237800000000 ] - [ -0.0000646000000000, -0.0014591700000000, 0.0033494400000000 ] - [ -0.0000713000000000, 0.0001138300000000, -0.0000084900000000 ] - [ 0.0017197100000000, 0.0008933100000000, 0.0002218500000000 ] - [ -0.0001299300000000, 0.0000701900000000, -0.0003373000000000 ] - [ -0.0002773000000000, -0.0000951500000000, 0.0000869100000000 ] - [ -0.0015740000000000, -0.0031922900000000, 0.0013628700000000 ] - [ -0.0000604000000000, 0.0001116500000000, 0.0001246600000000 ] - [ 0.0000073700000000, -0.0000313300000000, 0.0001172300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0685465400000000, -0.0001857000000000, 0.0001455500000000 ] - [ 0.0000006200000000, 0.0000001900000000, 0.0000324900000000 ] - [ -0.0028272600000000, 0.0003124300000000, 0.0000249400000000 ] - [ 0.0000017600000000, 0.0000007500000000, 0.0000007100000000 ] - [ 0.0021604800000000, -0.0000765300000000, 0.0000469400000000 ] - [ 0.0000010300000000, -0.0000006000000000, -0.0000252000000000 ] - [ -0.0031699000000000, 0.0006646300000000, -0.0000596700000000 ] - [ -0.0003588100000000, 0.0000486900000000, 0.0000243800000000 ] - [ 0.0000085200000000, 0.0000000900000000, -0.0000305200000000 ] - [ 0.0000585700000000, -0.0000003300000000, 0.0000260000000000 ] - [ 0.0058131300000000, 0.0006185500000000, -0.0000186800000000 ] - [ -0.0368043400000000, -0.0038870400000000, 0.0000205600000000 ] - [ -0.0001228900000000, -0.0000509000000000, -0.0001910500000000 ] - [ -0.0000021800000000, 0.0000028300000000, 0.0001936600000000 ] - [ -0.0005644500000000, -0.0002283800000000, -0.0001902500000000 ] - [ -0.0000080100000000, 0.0000091900000000, 0.0000066000000000 ] - [ -0.0224183800000000, -0.0064612600000000, 0.0001425800000000 ] - [ -0.0000068400000000, -0.0000013400000000, -0.0000037200000000 ] - [ 0.0000075800000000, 0.0000372900000000, -0.0001043800000000 ] - [ -0.0006398400000000, -0.0001477100000000, -0.0002455400000000 ] - [ -0.0000618100000000, -0.0001157800000000, -0.0000079800000000 ] - [ 0.0010844300000000, -0.0005949500000000, 0.0031727900000000 ] - [ -0.0000227400000000, -0.0001101800000000, -0.0001169300000000 ] - [ -0.0034495700000000, 0.0011281400000000, -0.0021150600000000 ] - [ -0.0001549500000000, 0.0025143700000000, 0.0055646700000000 ] - [ 0.0001442100000000, -0.0000025000000000, -0.0001139200000000 ] - [ -0.0003184600000000, 0.0003462600000000, 0.0000193100000000 ] - [ -0.0000343800000000, -0.0000137700000000, -0.0001030400000000 ] - [ 0.0000952900000000, 0.0001252100000000, -0.0003546500000000 ] - [ 0.0000310300000000, -0.0000242800000000, -0.0001090700000000 ] - [ -0.0004315400000000, -0.0001625000000000, -0.0001530700000000 ] - [ -0.0039661200000000, 0.0037390300000000, 0.0014300300000000 ] - [ 0.0001349900000000, 0.0000007600000000, -0.0000012800000000 ] - [ -0.0013673000000000, -0.0004302400000000, 0.0001953700000000 ] - [ -0.0000468600000000, 0.0001200300000000, -0.0001457800000000 ] - [ 0.0001274800000000, -0.0000038700000000, 0.0001236400000000 ] - [ -0.0000140300000000, 0.0000311300000000, 0.0001595100000000 ] - [ -0.0007259800000000, -0.0009142600000000, -0.0039689300000000 ] - [ 0.0000241900000000, 0.0000380600000000, 0.0000625800000000 ] - [ -0.0000661400000000, -0.0001076100000000, 0.0001249300000000 ] - [ 0.0001201900000000, 0.0012312800000000, -0.0033713100000000 ] - [ -0.0000611700000000, 0.0001134500000000, 0.0000067300000000 ] - [ -0.0018325100000000, -0.0011078800000000, 0.0000867100000000 ] - [ 0.0001936700000000, -0.0000220500000000, 0.0005468900000000 ] - [ 0.0002893800000000, 0.0000199800000000, 0.0001226700000000 ] - [ 0.0007096400000000, 0.0034780400000000, -0.0010673900000000 ] - [ -0.0000573300000000, 0.0001120200000000, 0.0001245300000000 ] - [ -0.0000189100000000, -0.0000427500000000, 0.0000926500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0652144300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047051100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003879200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027281000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0110586500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030438200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019895500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037384900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046724600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030935100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0182903500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0409058700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068750700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074394400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070740800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083369100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0285470900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083089900000000 ] - [ 0.0005079600000000, 0.0012380600000000, -0.0031790200000000 ] - [ -0.0001275000000000, 0.0020678300000000, -0.0032902600000000 ] - [ 0.0018618300000000, -0.0012255000000000, -0.0035693100000000 ] - [ -0.0058669300000000, 0.0039791000000000, 0.0003348000000000 ] - [ 0.0001345300000000, 0.0018656800000000, -0.0034922000000000 ] - [ 0.0015388400000000, -0.0003316600000000, 0.0162494000000000 ] - [ -0.0004821900000000, 0.0014985100000000, 0.0162494000000000 ] - [ -0.0016830000000000, -0.0008163300000000, -0.0034922000000000 ] - [ -0.0017270400000000, -0.0011443400000000, -0.0032902600000000 ] - [ -0.0013261700000000, -0.0001791200000000, -0.0031790200000000 ] - [ 0.0012893800000000, 0.0000650100000000, -0.0028367400000000 ] - [ 0.0008182100000000, -0.0010589400000000, -0.0031790200000000 ] - [ 0.0018545500000000, -0.0009235000000000, -0.0032902600000000 ] - [ -0.0088007400000000, 0.0061315500000000, 0.0203223600000000 ] - [ 0.0001304000000000, 0.0022251500000000, -0.0035693100000000 ] - [ -0.0005125400000000, -0.0070704600000000, 0.0003348000000000 ] - [ 0.0015484600000000, -0.0010493500000000, -0.0034922000000000 ] - [ 0.0019552400000000, -0.0008440400000000, -0.0032469300000000 ] - [ 0.0006853700000000, -0.0009811500000000, -0.0029837700000000 ] - [ -0.0010566500000000, -0.0011668500000000, 0.0162494000000000 ] - [ -0.0011923900000000, -0.0001029700000000, -0.0029837700000000 ] - [ -0.0017085800000000, -0.0012712600000000, -0.0032469300000000 ] - [ 0.0063794600000000, 0.0030913600000000, 0.0003348000000000 ] - [ -0.0019922300000000, -0.0009996400000000, -0.0035693100000000 ] - [ 0.0097104500000000, 0.0045558900000000, 0.0203223600000000 ] - [ -0.0005883900000000, -0.0011491400000000, -0.0028367400000000 ] - [ -0.0007009900000000, 0.0010841300000000, -0.0028367400000000 ] - [ -0.0009097100000000, -0.0106874400000000, 0.0203223600000000 ] - [ -0.0002466600000000, 0.0021153100000000, -0.0032469300000000 ] - [ 0.0005070200000000, 0.0010841200000000, -0.0029837700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0664652100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046406100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004146600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027290300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0111375200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030968800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020393500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036844900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047384600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030421500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0180825300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0416297300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072633400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070518000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074586200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083289100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0281991100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083145900000000 ] - [ -0.0004959200000000, -0.0011617200000000, 0.0029663600000000 ] - [ 0.0002462600000000, -0.0022927000000000, 0.0030427800000000 ] - [ -0.0019933400000000, 0.0009968300000000, 0.0035681400000000 ] - [ 0.0059572200000000, -0.0037235500000000, -0.0002315700000000 ] - [ -0.0002540100000000, -0.0020919600000000, 0.0032446900000000 ] - [ -0.0016590500000000, -0.0000014100000000, -0.0170047800000000 ] - [ 0.0008307500000000, -0.0014360700000000, -0.0170047800000000 ] - [ 0.0019387000000000, 0.0008260000000000, 0.0032446900000000 ] - [ 0.0018624000000000, 0.0013596200000000, 0.0030427800000000 ] - [ 0.0012540400000000, 0.0001513800000000, 0.0029663600000000 ] - [ -0.0013663600000000, -0.0000406700000000, 0.0030475300000000 ] - [ -0.0007581200000000, 0.0010103400000000, 0.0029663600000000 ] - [ -0.0021086700000000, 0.0009330800000000, 0.0030427800000000 ] - [ 0.0089246900000000, -0.0063493800000000, -0.0200809400000000 ] - [ 0.0001333900000000, -0.0022246900000000, 0.0035681400000000 ] - [ 0.0002460800000000, 0.0070208800000000, -0.0002315700000000 ] - [ -0.0016846900000000, 0.0012659600000000, 0.0032446900000000 ] - [ -0.0017003500000000, 0.0008348000000000, 0.0034943600000000 ] - [ -0.0007448400000000, 0.0010291400000000, 0.0031964000000000 ] - [ 0.0008283000000000, 0.0014374800000000, -0.0170047800000000 ] - [ 0.0012636800000000, 0.0001304800000000, 0.0031964000000000 ] - [ 0.0015731300000000, 0.0010551500000000, 0.0034943600000000 ] - [ -0.0062033000000000, -0.0032973300000000, -0.0002315700000000 ] - [ 0.0018599500000000, 0.0012278700000000, 0.0035681400000000 ] - [ -0.0099610700000000, -0.0045543200000000, -0.0200809400000000 ] - [ 0.0006479600000000, 0.0012036300000000, 0.0030475300000000 ] - [ 0.0007184000000000, -0.0011629600000000, 0.0030475300000000 ] - [ 0.0010363800000000, 0.0109037000000000, -0.0200809400000000 ] - [ 0.0001272200000000, -0.0018899400000000, 0.0034943600000000 ] - [ -0.0005188400000000, -0.0011596200000000, 0.0031964000000000 ]- atom: 2 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000003400000000, 0.0000006100000000, -0.0000290600000000 ] - [ -0.0639459100000000, -0.0000757100000000, 0.0000482800000000 ] - [ 0.0003432100000000, -0.0000998900000000, -0.0000018100000000 ] - [ 0.0000158400000000, 0.0000034900000000, -0.0000024000000000 ] - [ 0.0000002700000000, -0.0000001100000000, 0.0000267800000000 ] - [ -0.0021604400000000, 0.0000680800000000, -0.0000439100000000 ] - [ 0.0000020300000000, -0.0000011700000000, -0.0000364800000000 ] - [ 0.0031737600000000, -0.0007207500000000, -0.0000009800000000 ] - [ 0.0173943400000000, -0.0001371000000000, 0.0000534600000000 ] - [ -0.0000092300000000, -0.0000003600000000, 0.0000223100000000 ] - [ -0.0045942300000000, 0.0000723800000000, 0.0000176400000000 ] - [ -0.0000385300000000, 0.0000055600000000, 0.0001852800000000 ] - [ 0.0188857100000000, 0.0082928300000000, -0.0003166800000000 ] - [ 0.0164661200000000, -0.0054765300000000, 0.0002073800000000 ] - [ -0.0000023900000000, 0.0000021900000000, -0.0002000900000000 ] - [ 0.0001469600000000, -0.0000309800000000, -0.0000034600000000 ] - [ 0.0001187100000000, 0.0000403200000000, -0.0000141100000000 ] - [ -0.0005791700000000, 0.0001133200000000, -0.0000123700000000 ] - [ 0.0028844000000000, 0.0013235900000000, -0.0001157200000000 ] - [ 0.0007969800000000, -0.0002382600000000, 0.0007903700000000 ] - [ -0.0001556200000000, -0.0000811400000000, 0.0002006000000000 ] - [ 0.0001815600000000, 0.0001903100000000, 0.0000309000000000 ] - [ -0.0000803800000000, -0.0001116600000000, -0.0001187900000000 ] - [ 0.0000018800000000, 0.0000345900000000, -0.0001027000000000 ] - [ -0.0000243500000000, -0.0000263900000000, -0.0001012100000000 ] - [ 0.0001171400000000, 0.0000111400000000, -0.0001215500000000 ] - [ 0.0003757000000000, -0.0003735900000000, 0.0022375600000000 ] - [ -0.0013121800000000, -0.0001529700000000, 0.0003436700000000 ] - [ -0.0000383200000000, 0.0000129500000000, 0.0001101600000000 ] - [ -0.0006266600000000, 0.0041845600000000, -0.0002914300000000 ] - [ 0.0000459300000000, 0.0000995300000000, -0.0033879100000000 ] - [ 0.0000729200000000, -0.0001246500000000, 0.0000611100000000 ] - [ 0.0001295500000000, 0.0000105500000000, -0.0000302900000000 ] - [ 0.0002585200000000, -0.0000111100000000, 0.0000932200000000 ] - [ -0.0000816800000000, 0.0001038400000000, -0.0001244900000000 ] - [ -0.0000922200000000, -0.0001409200000000, -0.0001257600000000 ] - [ 0.0051098200000000, -0.0011192700000000, 0.0009415100000000 ] - [ 0.0000380600000000, -0.0000131400000000, -0.0001017000000000 ] - [ 0.0025448500000000, -0.0021092800000000, 0.0015102900000000 ] - [ -0.0003000700000000, 0.0003301700000000, 0.0003435200000000 ] - [ 0.0002470900000000, -0.0003151100000000, -0.0001115600000000 ] - [ -0.0001252200000000, 0.0000637700000000, -0.0001595200000000 ] - [ -0.0001044400000000, -0.0000176100000000, 0.0001774000000000 ] - [ 0.0000307100000000, 0.0000245700000000, 0.0001063000000000 ] - [ 0.0000056500000000, -0.0000372600000000, 0.0001085300000000 ] - [ 0.0000687200000000, 0.0001039200000000, 0.0001461100000000 ] - [ -0.0007826400000000, 0.0002340800000000, 0.0001712400000000 ] - [ 0.0055969300000000, -0.0039113900000000, -0.0023796600000000 ]- atom: 2 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000013000000000, -0.0000000700000000, -0.0000289800000000 ] - [ 0.0630281800000000, -0.0000755500000000, 0.0000413600000000 ] - [ -0.0003446400000000, 0.0001004100000000, -0.0000017000000000 ] - [ -0.0000162800000000, -0.0000027100000000, -0.0000023400000000 ] - [ 0.0000002600000000, -0.0000001200000000, 0.0000269000000000 ] - [ 0.0021618300000000, -0.0000776900000000, -0.0000437900000000 ] - [ -0.0000026000000000, 0.0000014900000000, -0.0000364100000000 ] - [ -0.0031651600000000, 0.0006573500000000, -0.0000008900000000 ] - [ -0.0173856400000000, -0.0001367700000000, 0.0000528800000000 ] - [ 0.0000082900000000, -0.0000003100000000, 0.0000223800000000 ] - [ 0.0045960100000000, -0.0001009500000000, 0.0000175500000000 ] - [ 0.0000384900000000, -0.0000072400000000, 0.0001860100000000 ] - [ -0.0188219900000000, -0.0077724600000000, -0.0003169800000000 ] - [ -0.0164540300000000, 0.0055917100000000, 0.0002078700000000 ] - [ 0.0000027200000000, -0.0000005700000000, -0.0002004600000000 ] - [ -0.0001457900000000, 0.0000299300000000, -0.0000033700000000 ] - [ -0.0001203700000000, -0.0000345900000000, -0.0000137500000000 ] - [ 0.0005764800000000, -0.0001161000000000, -0.0000119300000000 ] - [ -0.0028494100000000, -0.0013001700000000, -0.0000623900000000 ] - [ -0.0006770400000000, -0.0000190000000000, -0.0010534600000000 ] - [ 0.0000196900000000, -0.0001455400000000, -0.0001942300000000 ] - [ -0.0000514500000000, 0.0000398700000000, -0.0000255900000000 ] - [ -0.0000388700000000, -0.0001159900000000, -0.0001246600000000 ] - [ -0.0000129400000000, 0.0000356700000000, -0.0001008400000000 ] - [ -0.0000337200000000, -0.0000191600000000, -0.0001023600000000 ] - [ 0.0001388600000000, 0.0000003100000000, -0.0001220600000000 ] - [ -0.0002000500000000, 0.0005878500000000, -0.0024618300000000 ] - [ 0.0013109600000000, 0.0002314600000000, -0.0004138700000000 ] - [ -0.0000363300000000, 0.0000146100000000, 0.0001068000000000 ] - [ 0.0004229800000000, -0.0041714600000000, 0.0004149100000000 ] - [ -0.0003359300000000, -0.0000882400000000, 0.0031548000000000 ] - [ 0.0000571400000000, -0.0000878300000000, 0.0001950200000000 ] - [ 0.0001338700000000, -0.0000159500000000, 0.0000388100000000 ] - [ -0.0005199100000000, 0.0000052500000000, -0.0000796500000000 ] - [ -0.0000554400000000, 0.0001131900000000, -0.0001185500000000 ] - [ 0.0003342100000000, 0.0001340200000000, 0.0003859100000000 ] - [ -0.0052420100000000, 0.0007994000000000, -0.0008584200000000 ] - [ 0.0000315400000000, -0.0000137000000000, -0.0001026700000000 ] - [ -0.0026215300000000, 0.0023771700000000, -0.0014059900000000 ] - [ 0.0001762900000000, -0.0005447100000000, -0.0000844800000000 ] - [ -0.0001143500000000, 0.0000902400000000, 0.0001175900000000 ] - [ -0.0000026800000000, 0.0001662000000000, 0.0001659300000000 ] - [ -0.0001439200000000, 0.0000090400000000, 0.0000794400000000 ] - [ 0.0000308600000000, 0.0000253700000000, 0.0001103500000000 ] - [ 0.0000075300000000, -0.0000376900000000, 0.0001077800000000 ] - [ 0.0000498300000000, 0.0001150200000000, 0.0001102200000000 ] - [ 0.0006644600000000, -0.0000226000000000, 0.0000875500000000 ] - [ -0.0043997000000000, 0.0037815900000000, 0.0023416100000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0046521000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0736290100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046026500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041266300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0072270700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0111471600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071673000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020648800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0195172000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047336100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0198185000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113108300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0114750900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0094787600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0108965700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127520900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0124843100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0123930400000000 ] - [ -0.0000028000000000, -0.0054981800000000, 0.0153098300000000 ] - [ -0.0002853200000000, -0.0025497100000000, -0.0045365100000000 ] - [ 0.0028790300000000, -0.0018093800000000, -0.0054999000000000 ] - [ 0.0030728000000000, -0.0016779900000000, -0.0052711300000000 ] - [ 0.0002261000000000, 0.0029604100000000, -0.0052844000000000 ] - [ -0.0007739200000000, 0.0018832900000000, -0.0048125300000000 ] - [ -0.0012440200000000, -0.0016118800000000, -0.0048125300000000 ] - [ -0.0026768400000000, -0.0012844000000000, -0.0052844000000000 ] - [ 0.0023507700000000, 0.0010277600000000, -0.0045365100000000 ] - [ 0.0047629600000000, 0.0027466600000000, 0.0153098300000000 ] - [ 0.0019411800000000, -0.0002391600000000, -0.0045991500000000 ] - [ -0.0047601600000000, 0.0027515100000000, 0.0153098300000000 ] - [ -0.0020654600000000, 0.0015219500000000, -0.0045365100000000 ] - [ 0.0025162100000000, -0.0018522500000000, -0.0050476600000000 ] - [ 0.0001274600000000, 0.0033980000000000, -0.0054999000000000 ] - [ -0.0000832200000000, 0.0035001200000000, -0.0052711300000000 ] - [ 0.0024507400000000, -0.0016760200000000, -0.0052844000000000 ] - [ 0.0035318900000000, -0.0014217000000000, -0.0051541800000000 ] - [ -0.0004976800000000, 0.0060010900000000, 0.0148175600000000 ] - [ 0.0020179300000000, -0.0002714200000000, -0.0048125300000000 ] - [ 0.0054459400000000, -0.0025695400000000, 0.0148175600000000 ] - [ -0.0029971800000000, -0.0023478500000000, -0.0051541800000000 ] - [ -0.0029895800000000, -0.0018221300000000, -0.0052711300000000 ] - [ -0.0030064800000000, -0.0015886200000000, -0.0054999000000000 ] - [ -0.0028622000000000, -0.0012529800000000, -0.0050476600000000 ] - [ -0.0011777100000000, -0.0015615300000000, -0.0045991500000000 ] - [ -0.0007634700000000, 0.0018006900000000, -0.0045991500000000 ] - [ 0.0003459900000000, 0.0031052200000000, -0.0050476600000000 ] - [ -0.0005347100000000, 0.0037695600000000, -0.0051541800000000 ] - [ -0.0049482500000000, -0.0034315500000000, 0.0148175600000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0046972000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0720455600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046014300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041218100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071491800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0110518700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072216000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019615900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0192232900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046742100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0199270000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0109045200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113553800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0090807900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0112700600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0127213500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0124706400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0123785600000000 ] - [ 0.0001159500000000, 0.0051409300000000, -0.0149850600000000 ] - [ 0.0004012600000000, 0.0023857500000000, 0.0042629400000000 ] - [ -0.0030075200000000, 0.0015764700000000, 0.0054877700000000 ] - [ -0.0029365800000000, 0.0019059400000000, 0.0052612200000000 ] - [ -0.0003459000000000, -0.0031837600000000, 0.0050295600000000 ] - [ 0.0007609700000000, -0.0018016500000000, 0.0045926000000000 ] - [ 0.0011797900000000, 0.0015598400000000, 0.0045926000000000 ] - [ 0.0029301600000000, 0.0012923300000000, 0.0050295600000000 ] - [ -0.0022667500000000, -0.0008453700000000, 0.0042629400000000 ] - [ -0.0045101500000000, -0.0024700500000000, -0.0149850600000000 ] - [ -0.0020132100000000, 0.0002682300000000, 0.0048076600000000 ] - [ 0.0043942000000000, -0.0026708800000000, -0.0149850600000000 ] - [ 0.0018654900000000, -0.0015403700000000, 0.0042629400000000 ] - [ -0.0023749500000000, 0.0016314200000000, 0.0052861800000000 ] - [ 0.0001384900000000, -0.0033928200000000, 0.0054877700000000 ] - [ -0.0001823000000000, -0.0034961200000000, 0.0052612200000000 ] - [ -0.0025842700000000, 0.0018914300000000, 0.0050295600000000 ] - [ -0.0032657400000000, 0.0014136900000000, 0.0053986200000000 ] - [ 0.0004316700000000, -0.0059936900000000, -0.0146056400000000 ] - [ -0.0019407600000000, 0.0002418100000000, 0.0045926000000000 ] - [ -0.0054065200000000, 0.0026230100000000, -0.0146056400000000 ] - [ 0.0028571600000000, 0.0021213700000000, 0.0053986200000000 ] - [ 0.0031188800000000, 0.0015901800000000, 0.0052612200000000 ] - [ 0.0028690200000000, 0.0018163500000000, 0.0054877700000000 ] - [ 0.0026003300000000, 0.0012410500000000, 0.0052861800000000 ] - [ 0.0012389000000000, 0.0016093700000000, 0.0048076600000000 ] - [ 0.0007743000000000, -0.0018776000000000, 0.0048076600000000 ] - [ -0.0002253800000000, -0.0028724800000000, 0.0052861800000000 ] - [ 0.0004085800000000, -0.0035350600000000, 0.0053986200000000 ] - [ 0.0049748500000000, 0.0033706800000000, -0.0146056400000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0028190000000000, 0.0002573100000000, -0.0000526700000000 ] - [ 0.0003367800000000, 0.0000994600000000, 0.0000283100000000 ] - [ -0.0616275000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000059900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000089600000000, 0.0000032600000000, 0.0000308900000000 ] - [ -0.0000094700000000, -0.0000005200000000, -0.0000254300000000 ] - [ 0.0003367800000000, -0.0000994600000000, -0.0000283100000000 ] - [ 0.0028190000000000, -0.0002573100000000, 0.0000526700000000 ] - [ 0.0000089600000000, -0.0000032600000000, -0.0000308900000000 ] - [ -0.0000094700000000, 0.0000005200000000, 0.0000254300000000 ] - [ 0.0286606100000000, -0.0018364600000000, 0.0001776300000000 ] - [ -0.0064058500000000, -0.0006381300000000, 0.0002252500000000 ] - [ -0.0064058500000000, 0.0006381300000000, -0.0002252500000000 ] - [ 0.0000101500000000, -0.0000021200000000, 0.0001925800000000 ] - [ 0.0000101500000000, 0.0000021200000000, -0.0001925800000000 ] - [ -0.0000158200000000, 0.0000000000000000, 0.0000055000000000 ] - [ 0.0286606100000000, 0.0018364600000000, -0.0001776300000000 ] - [ -0.0000158200000000, 0.0000000000000000, -0.0000055000000000 ] - [ 0.0000272200000000, 0.0000317800000000, -0.0000994300000000 ] - [ 0.0023260700000000, -0.0008061900000000, 0.0007101100000000 ] - [ -0.0000599200000000, -0.0001130500000000, 0.0000012700000000 ] - [ 0.0032864300000000, -0.0031313900000000, -0.0009941400000000 ] - [ -0.0000538100000000, -0.0001117000000000, -0.0001246800000000 ] - [ 0.0009267300000000, 0.0000630400000000, -0.0002344100000000 ] - [ 0.0005380300000000, -0.0002023200000000, -0.0001938300000000 ] - [ 0.0001309700000000, 0.0000041200000000, -0.0001242200000000 ] - [ -0.0011792700000000, -0.0015118300000000, 0.0006892300000000 ] - [ -0.0000395100000000, -0.0000261700000000, -0.0001270400000000 ] - [ -0.0000395100000000, 0.0000261700000000, 0.0001270400000000 ] - [ 0.0000302700000000, -0.0000108300000000, -0.0000875200000000 ] - [ -0.0002736000000000, 0.0018200400000000, -0.0017212700000000 ] - [ -0.0011792700000000, 0.0015118300000000, -0.0006892300000000 ] - [ 0.0001392000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017332300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000619800000000, 0.0001074200000000, -0.0001261100000000 ] - [ 0.0001309700000000, -0.0000041200000000, 0.0001242200000000 ] - [ 0.0005380300000000, 0.0002023200000000, 0.0001938300000000 ] - [ 0.0006117700000000, 0.0002217000000000, 0.0001144500000000 ] - [ 0.0006117700000000, -0.0002217000000000, -0.0001144500000000 ] - [ -0.0000619800000000, -0.0001074200000000, 0.0001261100000000 ] - [ 0.0032864300000000, 0.0031313900000000, 0.0009941400000000 ] - [ -0.0000599200000000, 0.0001130500000000, -0.0000012700000000 ] - [ -0.0002736000000000, -0.0018200400000000, 0.0017212700000000 ] - [ 0.0000302700000000, 0.0000108300000000, 0.0000875200000000 ] - [ 0.0000272200000000, -0.0000317800000000, 0.0000994300000000 ] - [ 0.0023260700000000, 0.0008061900000000, -0.0007101100000000 ] - [ -0.0000538100000000, 0.0001117000000000, 0.0001246800000000 ] - [ 0.0009267300000000, -0.0000630400000000, 0.0002344100000000 ]- atom: 3 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0028321000000000, -0.0003090800000000, -0.0000527700000000 ] - [ -0.0003508200000000, -0.0001008000000000, 0.0000285500000000 ] - [ 0.0608126500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000068200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000233100000000, -0.0000030600000000, 0.0000312000000000 ] - [ -0.0000053500000000, 0.0000000900000000, -0.0000255900000000 ] - [ -0.0003508200000000, 0.0001008000000000, -0.0000285500000000 ] - [ -0.0028321000000000, 0.0003090800000000, 0.0000527700000000 ] - [ -0.0000233100000000, 0.0000030600000000, -0.0000312000000000 ] - [ -0.0000053500000000, -0.0000000900000000, 0.0000255900000000 ] - [ -0.0286405400000000, 0.0012603100000000, 0.0001771000000000 ] - [ 0.0063840700000000, 0.0006077200000000, 0.0002249000000000 ] - [ 0.0063840700000000, -0.0006077200000000, -0.0002249000000000 ] - [ -0.0000324000000000, 0.0000020200000000, 0.0001924300000000 ] - [ -0.0000324000000000, -0.0000020200000000, -0.0001924300000000 ] - [ -0.0000102100000000, -0.0000009500000000, 0.0000052800000000 ] - [ -0.0286405400000000, -0.0012603100000000, -0.0001771000000000 ] - [ -0.0000102100000000, 0.0000009500000000, -0.0000052800000000 ] - [ -0.0000014600000000, 0.0000405900000000, -0.0001088300000000 ] - [ -0.0021999700000000, 0.0006380300000000, -0.0009532300000000 ] - [ -0.0000595300000000, -0.0001134500000000, 0.0000005000000000 ] - [ -0.0032655600000000, 0.0030954100000000, 0.0010035800000000 ] - [ -0.0000520300000000, -0.0001114800000000, -0.0001253500000000 ] - [ -0.0009232400000000, 0.0000192900000000, 0.0000295100000000 ] - [ -0.0005908000000000, 0.0001532600000000, -0.0000185800000000 ] - [ 0.0001309800000000, 0.0000027700000000, -0.0001275400000000 ] - [ 0.0011798100000000, 0.0016784800000000, -0.0008565900000000 ] - [ -0.0000223700000000, -0.0000011100000000, -0.0000839300000000 ] - [ -0.0000223700000000, 0.0000011100000000, 0.0000839300000000 ] - [ 0.0000386600000000, -0.0000345400000000, -0.0001204000000000 ] - [ 0.0001547800000000, -0.0018254500000000, 0.0014881500000000 ] - [ 0.0011798100000000, -0.0016784800000000, 0.0008565900000000 ] - [ 0.0001387900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024857400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000626000000000, 0.0001085600000000, -0.0001223100000000 ] - [ 0.0001309800000000, -0.0000027700000000, 0.0001275400000000 ] - [ -0.0005908000000000, -0.0001532600000000, 0.0000185800000000 ] - [ -0.0005311700000000, -0.0002470900000000, -0.0003247100000000 ] - [ -0.0005311700000000, 0.0002470900000000, 0.0003247100000000 ] - [ -0.0000626000000000, -0.0001085600000000, 0.0001223100000000 ] - [ -0.0032655600000000, -0.0030954100000000, -0.0010035800000000 ] - [ -0.0000595300000000, 0.0001134500000000, -0.0000005000000000 ] - [ 0.0001547800000000, 0.0018254500000000, -0.0014881500000000 ] - [ 0.0000386600000000, 0.0000345400000000, 0.0001204000000000 ] - [ -0.0000014600000000, -0.0000405900000000, 0.0001088300000000 ] - [ -0.0021999700000000, -0.0006380300000000, 0.0009532300000000 ] - [ -0.0000520300000000, 0.0001114800000000, 0.0001253500000000 ] - [ -0.0009232400000000, -0.0000192900000000, -0.0000295100000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0003797900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046311100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0576717900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024212600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041568700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027018100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045733400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004244000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040917400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027539500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0433367500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0188820200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0187590100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066184000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062305400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073920900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0430062100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073830800000000 ] - [ 0.0004432500000000, 0.0011275200000000, -0.0028455500000000 ] - [ 0.0009005100000000, -0.0076362700000000, 0.0076040500000000 ] - [ 0.0016451400000000, -0.0011036900000000, -0.0031716500000000 ] - [ -0.0114953900000000, 0.0068027500000000, 0.0223326300000000 ] - [ 0.0001062000000000, 0.0016669600000000, -0.0031187900000000 ] - [ -0.0005040600000000, 0.0013835000000000, -0.0027524200000000 ] - [ -0.0009461200000000, -0.0011282800000000, -0.0027524200000000 ] - [ -0.0014967300000000, -0.0007415100000000, -0.0031187900000000 ] - [ 0.0061629500000000, 0.0045980000000000, 0.0076040500000000 ] - [ -0.0011980900000000, -0.0001798900000000, -0.0028455500000000 ] - [ 0.0011233400000000, -0.0001522900000000, -0.0026326800000000 ] - [ 0.0007548400000000, -0.0009476300000000, -0.0028455500000000 ] - [ -0.0070634600000000, 0.0030382700000000, 0.0076040500000000 ] - [ -0.0061300900000000, 0.0044087400000000, 0.0075354200000000 ] - [ 0.0001332500000000, 0.0019765800000000, -0.0031716500000000 ] - [ -0.0001436600000000, -0.0133566700000000, 0.0223326300000000 ] - [ 0.0013905300000000, -0.0009254500000000, -0.0031187900000000 ] - [ 0.0017539300000000, -0.0007510900000000, -0.0028724100000000 ] - [ 0.0008847100000000, -0.0010809400000000, -0.0025401500000000 ] - [ 0.0014501800000000, -0.0002552200000000, -0.0027524200000000 ] - [ -0.0013784800000000, -0.0002257100000000, -0.0025401500000000 ] - [ -0.0015274300000000, -0.0011434000000000, -0.0028724100000000 ] - [ 0.0116390500000000, 0.0065539200000000, 0.0223326300000000 ] - [ -0.0017783900000000, -0.0008728900000000, -0.0031716500000000 ] - [ 0.0068831200000000, 0.0031044400000000, 0.0075354200000000 ] - [ -0.0006935600000000, -0.0008967000000000, -0.0026326800000000 ] - [ -0.0004297900000000, 0.0010489900000000, -0.0026326800000000 ] - [ -0.0007530400000000, -0.0075131800000000, 0.0075354200000000 ] - [ -0.0002265000000000, 0.0018944900000000, -0.0028724100000000 ] - [ 0.0004937700000000, 0.0013066500000000, -0.0025401500000000 ]- atom: 11 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0058157500000000, 0.0006189800000000, -0.0000491900000000 ] - [ -0.0045928700000000, -0.0000951000000000, 0.0000320000000000 ] - [ 0.0286398100000000, 0.0017489700000000, -0.0001023300000000 ] - [ -0.0000019900000000, 0.0000008900000000, -0.0000059800000000 ] - [ 0.0001457300000000, -0.0000307300000000, 0.0000208500000000 ] - [ 0.0000080800000000, -0.0000106700000000, -0.0000325700000000 ] - [ 0.0001199400000000, 0.0000362900000000, -0.0000428400000000 ] - [ 0.0224024700000000, 0.0060363400000000, 0.0001993100000000 ] - [ -0.0005746600000000, -0.0001170900000000, -0.0000411200000000 ] - [ 0.0000060900000000, -0.0000016800000000, 0.0000186300000000 ] - [ -0.2827677200000000, -0.0012891400000000, -0.0013228100000000 ] - [ -0.0029622800000000, -0.0001383100000000, 0.0001813900000000 ] - [ 0.0694863300000000, -0.0192638200000000, -0.0001702400000000 ] - [ -0.0000716300000000, 0.0001107800000000, 0.0001768200000000 ] - [ -0.0000635200000000, -0.0000118400000000, -0.0002089700000000 ] - [ 0.0000019000000000, 0.0000005400000000, -0.0000136000000000 ] - [ 0.0835381600000000, -0.0236591900000000, -0.0000575300000000 ] - [ 0.0000214200000000, -0.0000001900000000, -0.0000237600000000 ] - [ -0.0002200900000000, 0.0000482700000000, -0.0000003000000000 ] - [ 0.0131839300000000, -0.0039632600000000, 0.0060198400000000 ] - [ -0.0000703600000000, -0.0001131000000000, 0.0000056700000000 ] - [ 0.0053291500000000, 0.0085320500000000, 0.0008293600000000 ] - [ -0.0000560700000000, -0.0001160500000000, -0.0001171700000000 ] - [ -0.0000281200000000, 0.0001983000000000, -0.0001538300000000 ] - [ 0.0001414000000000, 0.0000350500000000, -0.0009181800000000 ] - [ 0.0001320300000000, 0.0000054800000000, -0.0001173100000000 ] - [ 0.0471402100000000, 0.0292077300000000, 0.0280310300000000 ] - [ 0.0000081000000000, 0.0001481700000000, -0.0000165700000000 ] - [ -0.0000271800000000, 0.0000244700000000, 0.0000642100000000 ] - [ 0.0000629300000000, -0.0001635100000000, -0.0002778400000000 ] - [ 0.0549936100000000, -0.0154384400000000, -0.0319882400000000 ] - [ -0.0052530100000000, -0.0010448700000000, -0.0036361800000000 ] - [ 0.0001298600000000, -0.0000055900000000, 0.0000093500000000 ] - [ 0.0102483000000000, 0.0049745600000000, -0.0007195100000000 ] - [ -0.0000688200000000, 0.0001108600000000, -0.0001184400000000 ] - [ 0.0001130300000000, -0.0000005700000000, 0.0001546200000000 ] - [ -0.0057706800000000, 0.0004258600000000, -0.0034833000000000 ] - [ 0.0000177500000000, -0.0000723000000000, 0.0007749200000000 ] - [ -0.0069400000000000, 0.0045297900000000, 0.0056479600000000 ] - [ -0.0000686400000000, -0.0001129000000000, 0.0001117200000000 ] - [ 0.0035210000000000, 0.0010170400000000, -0.0012772900000000 ] - [ -0.0000619400000000, 0.0001169900000000, 0.0000083700000000 ] - [ -0.0047989900000000, 0.0040680500000000, 0.0039408200000000 ] - [ 0.0000497600000000, 0.0000207000000000, 0.0001516500000000 ] - [ 0.0000357100000000, -0.0000303500000000, 0.0001197800000000 ] - [ -0.0092639600000000, 0.0023078300000000, 0.0000664600000000 ] - [ -0.0000569400000000, 0.0001065000000000, 0.0001315000000000 ] - [ -0.0099414900000000, 0.0012482200000000, -0.0018011700000000 ]- atom: 11 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0058123700000000, -0.0005906600000000, -0.0000489500000000 ] - [ 0.0045984800000000, 0.0000783000000000, 0.0000321600000000 ] - [ -0.0286618900000000, -0.0013477700000000, -0.0001025600000000 ] - [ 0.0000015300000000, -0.0000000800000000, -0.0000058800000000 ] - [ -0.0001451200000000, 0.0000303500000000, 0.0000209400000000 ] - [ -0.0000072500000000, 0.0000094700000000, -0.0000325600000000 ] - [ -0.0001196700000000, -0.0000384300000000, -0.0000428800000000 ] - [ -0.0223647000000000, -0.0063478100000000, 0.0001989200000000 ] - [ 0.0005802100000000, 0.0001121800000000, -0.0000413400000000 ] - [ -0.0000070300000000, 0.0000011900000000, 0.0000185800000000 ] - [ 0.2841595500000000, -0.0012881300000000, -0.0013737200000000 ] - [ 0.0029290700000000, 0.0001782000000000, 0.0001816100000000 ] - [ -0.0695494200000000, 0.0194124800000000, -0.0001700900000000 ] - [ 0.0000719600000000, -0.0001074700000000, 0.0001772100000000 ] - [ 0.0000640200000000, 0.0000135000000000, -0.0002091700000000 ] - [ -0.0000007300000000, -0.0000025600000000, -0.0000132900000000 ] - [ -0.0834868900000000, 0.0234624800000000, -0.0000576200000000 ] - [ -0.0000239200000000, -0.0000001200000000, -0.0000238900000000 ] - [ 0.0002302400000000, 0.0000212400000000, -0.0001947600000000 ] - [ -0.0132429800000000, 0.0044904600000000, -0.0067115400000000 ] - [ -0.0000703300000000, -0.0001108000000000, 0.0000098200000000 ] - [ -0.0027964500000000, -0.0092041200000000, -0.0026111300000000 ] - [ -0.0000635500000000, -0.0001160900000000, -0.0001182500000000 ] - [ 0.0000229800000000, -0.0001332200000000, -0.0000475400000000 ] - [ -0.0001951300000000, -0.0000863400000000, 0.0007219200000000 ] - [ 0.0001281700000000, 0.0000080800000000, -0.0001182300000000 ] - [ -0.0446727200000000, -0.0267604500000000, -0.0261941500000000 ] - [ -0.0000710600000000, -0.0001748300000000, -0.0001794200000000 ] - [ -0.0000504000000000, 0.0000034000000000, 0.0001602500000000 ] - [ -0.0000074900000000, 0.0001196900000000, 0.0000790000000000 ] - [ -0.0599426600000000, 0.0174686400000000, 0.0350000400000000 ] - [ 0.0054763900000000, 0.0007812800000000, 0.0038190300000000 ] - [ 0.0001333700000000, -0.0000044300000000, 0.0000064400000000 ] - [ -0.0105029700000000, -0.0055776400000000, 0.0012897500000000 ] - [ -0.0000720700000000, 0.0001089400000000, -0.0001166000000000 ] - [ 0.0001310100000000, -0.0000038000000000, 0.0001103100000000 ] - [ 0.0056349400000000, -0.0003257900000000, 0.0037610800000000 ] - [ 0.0000568900000000, 0.0000379600000000, -0.0009720900000000 ] - [ 0.0070719500000000, -0.0044882300000000, -0.0054169000000000 ] - [ -0.0000574200000000, -0.0000960300000000, 0.0001535500000000 ] - [ -0.0046749600000000, -0.0021920400000000, 0.0001728500000000 ] - [ -0.0000612800000000, 0.0001157400000000, 0.0000071000000000 ] - [ 0.0045000800000000, -0.0040771700000000, -0.0036850900000000 ] - [ 0.0000135600000000, 0.0000313500000000, 0.0000722100000000 ] - [ -0.0000212900000000, -0.0000472800000000, 0.0001036000000000 ] - [ 0.0093862400000000, -0.0020907100000000, 0.0002376100000000 ] - [ -0.0000597800000000, 0.0001073000000000, 0.0001341900000000 ] - [ 0.0099261400000000, -0.0013802100000000, 0.0020194700000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0180407700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0199798500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0429914900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073789100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127617700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0082985300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0124351900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0284412500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0123378100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083333300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3630875400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0186398100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0281700700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0197352400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0194132500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0225103400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0332567400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0225076200000000 ] - [ 0.0013016000000000, 0.0034994000000000, -0.0085156800000000 ] - [ 0.0082083400000000, -0.0560826400000000, 0.0690285200000000 ] - [ 0.0051506200000000, -0.0031264100000000, -0.0096648100000000 ] - [ -0.0332304100000000, 0.0151664000000000, 0.0564092400000000 ] - [ 0.0004477800000000, 0.0053078200000000, -0.0092464700000000 ] - [ -0.0013791600000000, 0.0028067800000000, -0.0085494000000000 ] - [ -0.0017411600000000, -0.0025977800000000, -0.0085494000000000 ] - [ -0.0048206000000000, -0.0022661200000000, -0.0092464700000000 ] - [ 0.0444648200000000, 0.0351499500000000, 0.0690285200000000 ] - [ -0.0036813700000000, -0.0006224800000000, -0.0085156800000000 ] - [ 0.0034479900000000, -0.0004254500000000, -0.0082058400000000 ] - [ 0.0023797700000000, -0.0028769200000000, -0.0085156800000000 ] - [ -0.0526731600000000, 0.0209326900000000, 0.0690285200000000 ] - [ 0.0068219400000000, -0.0037883100000000, -0.0080323100000000 ] - [ 0.0001322400000000, 0.0060237700000000, -0.0096648100000000 ] - [ 0.0034807200000000, -0.0363615800000000, 0.0564092400000000 ] - [ 0.0043728200000000, -0.0030417000000000, -0.0092464700000000 ] - [ 0.0050925100000000, -0.0022869400000000, -0.0090140700000000 ] - [ 0.0046199700000000, -0.0035588600000000, -0.0073021500000000 ] - [ 0.0031203200000000, -0.0002090000000000, -0.0085494000000000 ] - [ -0.0053920500000000, -0.0022215900000000, -0.0073021500000000 ] - [ -0.0045268100000000, -0.0032667700000000, -0.0090140700000000 ] - [ 0.0297497000000000, 0.0211951800000000, 0.0564092400000000 ] - [ -0.0052828600000000, -0.0028973600000000, -0.0096648100000000 ] - [ -0.0066917400000000, -0.0040138200000000, -0.0080323100000000 ] - [ -0.0020924500000000, -0.0027733200000000, -0.0082058400000000 ] - [ -0.0013555400000000, 0.0031987800000000, -0.0082058400000000 ] - [ -0.0001302000000000, 0.0078021300000000, -0.0080323100000000 ] - [ -0.0005657000000000, 0.0055537200000000, -0.0090140700000000 ] - [ 0.0007720700000000, 0.0057804400000000, -0.0073021500000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0183285400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0197703200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0433532300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073902100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0127149300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083646200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0125186900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0282981500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0124367700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0082934600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3634871200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0182333400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0286969800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0193602900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0198539300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0225503300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0333510900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0225329500000000 ] - [ -0.0012925300000000, -0.0034153300000000, 0.0083084600000000 ] - [ -0.0077101700000000, 0.0537673400000000, -0.0686859700000000 ] - [ -0.0052898800000000, 0.0029014400000000, 0.0096784100000000 ] - [ 0.0349295600000000, -0.0155126800000000, -0.0571367200000000 ] - [ -0.0005700100000000, -0.0055498300000000, 0.0090191900000000 ] - [ 0.0013697900000000, -0.0027223700000000, 0.0083430800000000 ] - [ 0.0016727400000000, 0.0025474600000000, 0.0083430800000000 ] - [ 0.0050913000000000, 0.0022812700000000, 0.0090191900000000 ] - [ -0.0427088000000000, -0.0335608700000000, -0.0686859700000000 ] - [ 0.0036040300000000, 0.0005883000000000, 0.0083084600000000 ] - [ -0.0035332100000000, 0.0004573600000000, 0.0084414000000000 ] - [ -0.0023115000000000, 0.0028270300000000, 0.0083084600000000 ] - [ 0.0504189700000000, -0.0202064700000000, -0.0686859700000000 ] - [ -0.0067034800000000, 0.0035844700000000, 0.0082739500000000 ] - [ 0.0001322200000000, -0.0060318900000000, 0.0096784100000000 ] - [ -0.0040304000000000, 0.0380062200000000, -0.0571367200000000 ] - [ -0.0045212900000000, 0.0032685600000000, 0.0090191900000000 ] - [ -0.0048376700000000, 0.0022796400000000, 0.0092706100000000 ] - [ -0.0046903400000000, 0.0036232700000000, 0.0075735600000000 ] - [ -0.0030425400000000, 0.0001749100000000, 0.0083430800000000 ] - [ 0.0054830100000000, 0.0022503200000000, 0.0075735600000000 ] - [ 0.0043930600000000, 0.0030497200000000, 0.0092706100000000 ] - [ -0.0308991500000000, -0.0224935400000000, -0.0571367200000000 ] - [ 0.0051576600000000, 0.0031304500000000, 0.0096784100000000 ] - [ 0.0064559800000000, 0.0040131500000000, 0.0082739500000000 ] - [ 0.0021627000000000, 0.0028311700000000, 0.0084414000000000 ] - [ 0.0013705200000000, -0.0032885300000000, 0.0084414000000000 ] - [ 0.0002475000000000, -0.0075976200000000, 0.0082739500000000 ] - [ 0.0004446100000000, -0.0053293600000000, 0.0092706100000000 ] - [ -0.0007926700000000, -0.0058735900000000, 0.0075735600000000 ]- atom: 12 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0368055300000000, -0.0044334200000000, 0.0000500900000000 ] - [ -0.0000368600000000, -0.0000067100000000, 0.0000453300000000 ] - [ -0.0063964300000000, 0.0006088300000000, 0.0000045500000000 ] - [ 0.0000202000000000, -0.0000017500000000, 0.0000081900000000 ] - [ 0.0164779200000000, -0.0055835100000000, -0.0000028800000000 ] - [ 0.0000041700000000, -0.0000029500000000, -0.0000166600000000 ] - [ 0.0188459300000000, 0.0081786800000000, -0.0001870900000000 ] - [ 0.0001223700000000, 0.0000498800000000, 0.0000352600000000 ] - [ -0.0000019700000000, -0.0000014300000000, -0.0000175600000000 ] - [ 0.0005645200000000, -0.0002301900000000, 0.0000329200000000 ] - [ -0.0029362900000000, 0.0001404100000000, 0.0000264400000000 ] - [ -0.3790486900000000, 0.0032578200000000, 0.0041361100000000 ] - [ 0.0006208100000000, -0.0001312100000000, -0.0001720700000000 ] - [ -0.0000040500000000, 0.0000024900000000, 0.0002135800000000 ] - [ -0.0060993200000000, 0.0000057700000000, -0.0001750600000000 ] - [ -0.0000710800000000, 0.0001089200000000, 0.0000295300000000 ] - [ 0.0695420400000000, -0.0191985400000000, 0.0000869000000000 ] - [ -0.0000650300000000, 0.0000124900000000, 0.0000188300000000 ] - [ 0.0000069800000000, 0.0000414100000000, -0.0001126100000000 ] - [ 0.0000889500000000, 0.0000456500000000, -0.0002667600000000 ] - [ -0.0000229300000000, -0.0001424000000000, -0.0000921500000000 ] - [ -0.0024568200000000, -0.0007643300000000, -0.0024626900000000 ] - [ 0.0002871400000000, -0.0001322600000000, 0.0000001500000000 ] - [ 0.0306885800000000, -0.0295099000000000, 0.0205421700000000 ] - [ 0.0959171300000000, 0.0649337600000000, 0.0596816600000000 ] - [ 0.0003518300000000, -0.0001641900000000, -0.0000362200000000 ] - [ -0.0001347300000000, -0.0001674400000000, -0.0010223300000000 ] - [ -0.0000362800000000, -0.0000132400000000, -0.0001104600000000 ] - [ 0.0012494600000000, 0.0006187900000000, -0.0046003200000000 ] - [ 0.0000326300000000, -0.0000290000000000, -0.0001177300000000 ] - [ -0.0005793700000000, 0.0001441800000000, 0.0008859400000000 ] - [ -0.0203626600000000, 0.0212540800000000, 0.0205839100000000 ] - [ 0.0001625100000000, -0.0000070300000000, 0.0000166000000000 ] - [ -0.0053676900000000, 0.0013080700000000, 0.0000885400000000 ] - [ 0.0001016700000000, 0.0001083700000000, -0.0003659700000000 ] - [ 0.0001383500000000, -0.0000073500000000, 0.0001091200000000 ] - [ -0.0000976900000000, 0.0000116500000000, 0.0000749000000000 ] - [ 0.1514653600000000, -0.0408079900000000, -0.0847438200000000 ] - [ -0.0000318700000000, 0.0000446900000000, 0.0001346700000000 ] - [ -0.0000623900000000, -0.0001155900000000, 0.0001193800000000 ] - [ -0.0018967800000000, 0.0024587300000000, 0.0023506400000000 ] - [ -0.0000274500000000, 0.0000969100000000, 0.0000446300000000 ] - [ -0.0140341100000000, -0.0112657600000000, -0.0141680900000000 ] - [ 0.0019243000000000, -0.0011789700000000, 0.0029345600000000 ] - [ 0.0031481200000000, 0.0001883800000000, 0.0019839100000000 ] - [ 0.0113587800000000, 0.0101755900000000, -0.0057659800000000 ] - [ -0.0000474800000000, 0.0001160500000000, 0.0001178000000000 ] - [ -0.0001072900000000, -0.0000164400000000, 0.0000801300000000 ]- atom: 12 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0367800300000000, 0.0039306700000000, 0.0000497000000000 ] - [ 0.0000372200000000, 0.0000061800000000, 0.0000455300000000 ] - [ 0.0063948900000000, -0.0006368800000000, 0.0000047200000000 ] - [ -0.0000206300000000, 0.0000023900000000, 0.0000082300000000 ] - [ -0.0164413800000000, 0.0054849600000000, -0.0000024900000000 ] - [ -0.0000035800000000, 0.0000020200000000, -0.0000165200000000 ] - [ -0.0188616900000000, -0.0078850800000000, -0.0001876000000000 ] - [ -0.0001227600000000, -0.0000471400000000, 0.0000353300000000 ] - [ 0.0000014800000000, 0.0000014600000000, -0.0000174100000000 ] - [ -0.0005652300000000, 0.0002285600000000, 0.0000329600000000 ] - [ 0.0029555000000000, -0.0001762100000000, 0.0000265800000000 ] - [ 0.3736248200000000, 0.0032573900000000, 0.0040676000000000 ] - [ -0.0006213500000000, 0.0001315900000000, -0.0001719100000000 ] - [ 0.0000053000000000, -0.0000016400000000, 0.0002139700000000 ] - [ 0.0060877400000000, 0.0000057500000000, -0.0001749200000000 ] - [ 0.0000726000000000, -0.0001095500000000, 0.0000296700000000 ] - [ -0.0694926500000000, 0.0194756200000000, 0.0000873400000000 ] - [ 0.0000625600000000, -0.0000127100000000, 0.0000193100000000 ] - [ 0.0000076600000000, 0.0000412800000000, -0.0001145600000000 ] - [ 0.0000257500000000, -0.0002605800000000, -0.0000011000000000 ] - [ -0.0000977700000000, -0.0000929000000000, 0.0000713000000000 ] - [ 0.0025355400000000, 0.0010050400000000, 0.0024849300000000 ] - [ -0.0004041700000000, -0.0000827000000000, -0.0002665600000000 ] - [ -0.0301835500000000, 0.0293221800000000, -0.0209719500000000 ] - [ -0.0988696100000000, -0.0687442000000000, -0.0628053600000000 ] - [ -0.0001079800000000, 0.0001698500000000, -0.0002331700000000 ] - [ 0.0002620100000000, 0.0003822100000000, 0.0007519100000000 ] - [ -0.0000404000000000, -0.0000134800000000, -0.0001166900000000 ] - [ -0.0013241900000000, -0.0005907800000000, 0.0048078700000000 ] - [ 0.0000310100000000, -0.0000253000000000, -0.0001099600000000 ] - [ 0.0003287000000000, -0.0001325800000000, -0.0011544600000000 ] - [ 0.0194294800000000, -0.0213011000000000, -0.0196133100000000 ] - [ 0.0001005600000000, 0.0000200800000000, -0.0000371400000000 ] - [ 0.0051003200000000, -0.0012955500000000, -0.0001473500000000 ] - [ -0.0002272500000000, 0.0000996700000000, 0.0000971000000000 ] - [ 0.0001245300000000, -0.0000055500000000, 0.0001214400000000 ] - [ 0.0000434800000000, 0.0000308900000000, 0.0001185100000000 ] - [ -0.1431537100000000, 0.0378057500000000, 0.0793165000000000 ] - [ 0.0000941000000000, -0.0000194400000000, 0.0000588900000000 ] - [ -0.0000818300000000, -0.0001055600000000, 0.0001120700000000 ] - [ 0.0020456900000000, -0.0027005000000000, -0.0023614600000000 ] - [ -0.0001155500000000, 0.0001241100000000, -0.0000654000000000 ] - [ 0.0142303800000000, 0.0114419400000000, 0.0146781400000000 ] - [ -0.0018461200000000, 0.0012026900000000, -0.0027254800000000 ] - [ -0.0031337000000000, -0.0002619100000000, -0.0017644700000000 ] - [ -0.0111334100000000, -0.0097371900000000, 0.0055941800000000 ] - [ -0.0000712100000000, 0.0001183900000000, 0.0001134100000000 ] - [ 0.0000984200000000, -0.0000521200000000, 0.0001121000000000 ]- atom: 12 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0415429900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0111555500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0189746800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064332400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0094137400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0072307100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0113419400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071036900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0110675400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073007500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0184576400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3598686600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0169505100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0173197300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0219541000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0195822100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0285258100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0196573700000000 ] - [ 0.0011931200000000, 0.0028821200000000, -0.0073717400000000 ] - [ -0.0003662200000000, 0.0042928000000000, -0.0081364400000000 ] - [ 0.0044753800000000, -0.0027364100000000, -0.0084405800000000 ] - [ 0.0064952800000000, -0.0028465700000000, -0.0081051800000000 ] - [ 0.0004080500000000, 0.0046356100000000, -0.0080319800000000 ] - [ 0.0190735100000000, -0.0850490600000000, 0.0844685500000000 ] - [ 0.0641178900000000, 0.0590426800000000, 0.0844685500000000 ] - [ -0.0042185800000000, -0.0019644200000000, -0.0080319800000000 ] - [ -0.0035345700000000, -0.0024635600000000, -0.0081364400000000 ] - [ -0.0030925500000000, -0.0004077900000000, -0.0073717400000000 ] - [ 0.0012809600000000, 0.0003016900000000, -0.0063196700000000 ] - [ 0.0018994300000000, -0.0024743300000000, -0.0073717400000000 ] - [ 0.0039007900000000, -0.0018292500000000, -0.0081364400000000 ] - [ -0.0164641600000000, 0.0089222100000000, 0.0408013200000000 ] - [ 0.0001321100000000, 0.0052440000000000, -0.0084405800000000 ] - [ -0.0007824400000000, 0.0070483600000000, -0.0081051800000000 ] - [ 0.0038105300000000, -0.0026711900000000, -0.0080319800000000 ] - [ 0.0044521900000000, -0.0019904400000000, -0.0078443400000000 ] - [ 0.0018529700000000, -0.0024192400000000, -0.0071445100000000 ] - [ -0.0831914000000000, 0.0260063800000000, 0.0844685500000000 ] - [ -0.0030216100000000, -0.0003951000000000, -0.0071445100000000 ] - [ -0.0039498700000000, -0.0028604900000000, -0.0078443400000000 ] - [ -0.0057128400000000, -0.0042017900000000, -0.0081051800000000 ] - [ -0.0046075000000000, -0.0025075900000000, -0.0084405800000000 ] - [ 0.0159589400000000, 0.0097972700000000, 0.0408013200000000 ] - [ -0.0003792100000000, -0.0012601900000000, -0.0063196700000000 ] - [ -0.0009017600000000, 0.0009585000000000, -0.0063196700000000 ] - [ 0.0005052200000000, -0.0187194800000000, 0.0408013200000000 ] - [ -0.0005023200000000, 0.0048509300000000, -0.0078443400000000 ] - [ 0.0011686400000000, 0.0028143400000000, -0.0071445100000000 ]- atom: 12 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0409863500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0110588400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0186683000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0064147700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0091437300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072630700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0114864800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070347800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0111032300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072282900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0184295400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3589774700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0173033400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0168714600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0223891100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0195200900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0283353000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0195989600000000 ] - [ -0.0011776700000000, -0.0027942300000000, 0.0071361500000000 ] - [ 0.0004847300000000, -0.0045189500000000, 0.0078693900000000 ] - [ -0.0045925500000000, 0.0025008200000000, 0.0084164000000000 ] - [ -0.0063483000000000, 0.0030723400000000, 0.0080950100000000 ] - [ -0.0005267300000000, -0.0048538800000000, 0.0077633300000000 ] - [ -0.0197372100000000, 0.0877029600000000, -0.0850786600000000 ] - [ -0.0660843800000000, -0.0609444100000000, -0.0850786600000000 ] - [ 0.0044669400000000, 0.0019707800000000, 0.0077633300000000 ] - [ 0.0036711600000000, 0.0026792600000000, 0.0078693900000000 ] - [ 0.0030087100000000, 0.0003772200000000, 0.0071361500000000 ] - [ -0.0013019600000000, -0.0002758700000000, 0.0065067800000000 ] - [ -0.0018310400000000, 0.0024170100000000, 0.0071361500000000 ] - [ -0.0041558900000000, 0.0018396900000000, 0.0078693900000000 ] - [ 0.0155931700000000, -0.0087687600000000, -0.0398129200000000 ] - [ 0.0001305000000000, -0.0052276700000000, 0.0084164000000000 ] - [ 0.0005134300000000, -0.0070339600000000, 0.0080950100000000 ] - [ -0.0039402200000000, 0.0028831000000000, 0.0077633300000000 ] - [ -0.0041823300000000, 0.0019741900000000, 0.0080674000000000 ] - [ -0.0019103500000000, 0.0024627800000000, 0.0073413000000000 ] - [ 0.0858216000000000, -0.0267585500000000, -0.0850786600000000 ] - [ 0.0030880100000000, 0.0004230300000000, 0.0073413000000000 ] - [ 0.0038008600000000, 0.0026349100000000, 0.0080674000000000 ] - [ 0.0058348700000000, 0.0039616200000000, 0.0080950100000000 ] - [ 0.0044620500000000, 0.0027268500000000, 0.0084164000000000 ] - [ -0.0153905500000000, -0.0091197000000000, -0.0398129200000000 ] - [ 0.0004120700000000, 0.0012654600000000, 0.0065067800000000 ] - [ 0.0008898900000000, -0.0009895900000000, 0.0065067800000000 ] - [ -0.0002026200000000, 0.0178884600000000, -0.0398129200000000 ] - [ 0.0003814700000000, -0.0046091000000000, 0.0080674000000000 ] - [ -0.0011776500000000, -0.0028858000000000, 0.0073413000000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000001000000000, 0.0000001500000000, 0.0004824000000000 ] - [ 0.0028673500000000, -0.0022335000000000, -0.0000281300000000 ] - [ 0.0000140200000000, -0.0000013700000000, 0.0004412800000000 ] - [ 0.0009244200000000, 0.0000327200000000, 0.0005050700000000 ] - [ 0.0000085900000000, -0.0000021200000000, 0.0008087100000000 ] - [ 0.0034616700000000, -0.0006514500000000, -0.0016430000000000 ] - [ -0.0000003500000000, -0.0000006600000000, 0.0007469400000000 ] - [ -0.0002813400000000, -0.0000236600000000, 0.0007433700000000 ] - [ 0.0055528900000000, 0.0008581800000000, -0.0051360700000000 ] - [ 0.0000135500000000, 0.0000230700000000, 0.0005447900000000 ] - [ -0.0002232800000000, -0.0000085200000000, 0.0013195000000000 ] - [ 0.0000001600000000, 0.0000001900000000, 0.0013926800000000 ] - [ 0.0031336400000000, -0.0004647600000000, 0.0007103600000000 ] - [ 0.0306807200000000, 0.0282228100000000, -0.0192914500000000 ] - [ -0.0001016900000000, -0.0000083800000000, 0.0009955100000000 ] - [ -0.0000251100000000, -0.0000521900000000, 0.0013978900000000 ] - [ 0.0000282400000000, 0.0000017800000000, 0.0013746700000000 ] - [ -0.0099158900000000, -0.0028370900000000, 0.0007892300000000 ] - [ -0.0637611700000000, -0.0347982900000000, 0.0258226900000000 ] - [ -0.0000549300000000, 0.0003423700000000, -0.0007203400000000 ] - [ 0.0006551500000000, 0.0001642900000000, -0.0007559500000000 ] - [ 0.0003868500000000, -0.0000616500000000, -0.0005652800000000 ] - [ 0.0000522300000000, 0.0002637400000000, -0.0006910800000000 ] - [ -0.0000881400000000, 0.0002353700000000, -0.0006139600000000 ] - [ -0.0001598200000000, -0.0001961800000000, -0.0006158000000000 ] - [ -0.0000969400000000, -0.0001648600000000, -0.0005088400000000 ] - [ -0.0003364900000000, -0.0000339300000000, -0.0005774700000000 ] - [ 0.0108679900000000, 0.0168073800000000, 0.0004486100000000 ] - [ 0.0001919600000000, -0.0000049300000000, -0.0004023600000000 ] - [ -0.0012029300000000, -0.0098912100000000, 0.0065803700000000 ] - [ 0.0002787000000000, -0.0003229500000000, -0.0009296000000000 ] - [ 0.0003393500000000, -0.0003038600000000, -0.0004372000000000 ] - [ 0.0014507700000000, 0.0006248900000000, -0.0008919500000000 ] - [ -0.0001241200000000, 0.0003731300000000, -0.0005940800000000 ] - [ 0.0002992400000000, -0.0000722000000000, -0.0008427900000000 ] - [ 0.0081617500000000, 0.0008644100000000, -0.0114422100000000 ] - [ 0.0018584100000000, 0.0007779700000000, 0.0015393000000000 ] - [ 0.0002506800000000, -0.0000413200000000, -0.0006134500000000 ] - [ -0.0008414600000000, -0.0023461900000000, -0.0036290800000000 ] - [ 0.0038050400000000, -0.0028225700000000, 0.0121956300000000 ] - [ -0.0002613300000000, -0.0003201600000000, -0.0006292900000000 ] - [ 0.0000559900000000, -0.0001275900000000, -0.0005149800000000 ] - [ -0.0004308400000000, -0.0001444500000000, -0.0004321100000000 ] - [ -0.0000879600000000, -0.0001531100000000, -0.0003970600000000 ] - [ -0.0000508400000000, 0.0001648100000000, -0.0004119100000000 ] - [ 0.0000887900000000, 0.0004451800000000, -0.0004327800000000 ] - [ 0.0028703000000000, 0.0066555000000000, -0.0042924200000000 ] - [ -0.0002539500000000, 0.0012311400000000, -0.0007983900000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000021700000000, 0.0000005300000000, -0.0005217700000000 ] - [ -0.0028678200000000, 0.0022057900000000, 0.0000925200000000 ] - [ -0.0000158500000000, 0.0000004000000000, -0.0004321600000000 ] - [ -0.0009268100000000, -0.0000278400000000, -0.0004926400000000 ] - [ -0.0000073900000000, 0.0000019100000000, -0.0007266400000000 ] - [ -0.0034327600000000, 0.0006571300000000, 0.0015537500000000 ] - [ 0.0000003400000000, 0.0000009800000000, -0.0007911200000000 ] - [ 0.0002842600000000, 0.0000245000000000, -0.0006764200000000 ] - [ -0.0044438400000000, -0.0008477100000000, 0.0047932500000000 ] - [ -0.0000139500000000, -0.0000234900000000, -0.0004813900000000 ] - [ 0.0002265200000000, 0.0000081400000000, -0.0012755300000000 ] - [ 0.0000004700000000, -0.0000017000000000, -0.0009781100000000 ] - [ -0.0031499200000000, 0.0004664500000000, -0.0010816500000000 ] - [ -0.0301925300000000, -0.0280947800000000, 0.0195124900000000 ] - [ 0.0001029700000000, 0.0000097100000000, -0.0013512600000000 ] - [ 0.0000255200000000, 0.0000501700000000, -0.0013514900000000 ] - [ -0.0000293400000000, 0.0000001800000000, -0.0013506800000000 ] - [ 0.0099527400000000, 0.0028000200000000, -0.0007756200000000 ] - [ 0.0622436700000000, 0.0346857300000000, -0.0256001600000000 ] - [ 0.0001734500000000, -0.0005547800000000, 0.0004553500000000 ] - [ -0.0007794200000000, -0.0003930500000000, 0.0007405700000000 ] - [ -0.0002461200000000, 0.0002852100000000, 0.0005497800000000 ] - [ -0.0001696500000000, -0.0004777000000000, 0.0004260100000000 ] - [ 0.0000746500000000, -0.0001578800000000, 0.0003912600000000 ] - [ 0.0000976700000000, 0.0001444400000000, 0.0003931300000000 ] - [ 0.0003418500000000, 0.0001717600000000, 0.0002445700000000 ] - [ 0.0004625500000000, 0.0002416000000000, 0.0003128600000000 ] - [ -0.0108939600000000, -0.0170635500000000, -0.0005669000000000 ] - [ -0.0002578700000000, 0.0000315600000000, 0.0006002000000000 ] - [ 0.0011404000000000, 0.0100620700000000, -0.0067341200000000 ] - [ -0.0005208100000000, 0.0003265700000000, 0.0006644400000000 ] - [ -0.0001980800000000, 0.0000843100000000, 0.0006722500000000 ] - [ -0.0011922300000000, -0.0006121500000000, 0.0008709900000000 ] - [ -0.0001382700000000, -0.0003638600000000, 0.0005789800000000 ] - [ -0.0004249700000000, 0.0002822700000000, 0.0005802500000000 ] - [ -0.0079253600000000, -0.0008944500000000, 0.0118019100000000 ] - [ -0.0018684900000000, -0.0007593000000000, -0.0014069600000000 ] - [ -0.0001727400000000, 0.0000134400000000, 0.0003899500000000 ] - [ 0.0009032100000000, 0.0023498100000000, 0.0038199800000000 ] - [ -0.0040003300000000, 0.0025948100000000, -0.0119215700000000 ] - [ 0.0003853900000000, 0.0000878100000000, 0.0006140600000000 ] - [ -0.0001960600000000, 0.0003547600000000, 0.0004997400000000 ] - [ 0.0001713600000000, 0.0001309000000000, 0.0006677100000000 ] - [ 0.0001451800000000, 0.0001966200000000, 0.0005944900000000 ] - [ 0.0000613800000000, -0.0002322100000000, 0.0006090300000000 ] - [ 0.0000313100000000, -0.0002133800000000, 0.0006684800000000 ] - [ -0.0029934100000000, -0.0062647900000000, 0.0044251000000000 ] - [ 0.0002309200000000, -0.0012869700000000, 0.0009930900000000 ]- atom: 19 displacement: [ -0.0050000000001183, 0.0086602540377761, 0.0000000000000000 ] forces: - [ 0.0000023100000000, -0.0000005100000000, 0.0007622400000000 ] - [ -0.0003251600000000, -0.0006689100000000, -0.0046794500000000 ] - [ -0.0000124400000000, -0.0000118500000000, 0.0007230600000000 ] - [ -0.0004821500000000, 0.0003717000000000, 0.0009154600000000 ] - [ -0.0000030000000000, 0.0000030800000000, 0.0012421900000000 ] - [ -0.0007824800000000, 0.0000176200000000, 0.0007861800000000 ] - [ -0.0000002100000000, -0.0000000500000000, 0.0011759900000000 ] - [ 0.0001917600000000, -0.0000750900000000, 0.0006422100000000 ] - [ -0.0056617500000000, 0.0026694200000000, -0.0005455300000000 ] - [ -0.0000020600000000, -0.0000185700000000, 0.0007395300000000 ] - [ 0.0001265600000000, 0.0001124500000000, 0.0023516100000000 ] - [ 0.0000001400000000, -0.0000000200000000, 0.0020566000000000 ] - [ -0.0017726000000000, 0.0011399600000000, 0.0001876200000000 ] - [ 0.0093187900000000, 0.1162577600000000, -0.0634818800000000 ] - [ 0.0000672100000000, -0.0000417400000000, 0.0016877600000000 ] - [ -0.0001309800000000, 0.0001157400000000, 0.0017085200000000 ] - [ -0.0000223800000000, 0.0000091800000000, 0.0021210600000000 ] - [ 0.0061132500000000, -0.0030412000000000, 0.0046667000000000 ] - [ 0.0022793100000000, -0.1775646800000000, 0.0674424100000000 ] - [ 0.0000843200000000, 0.0001504500000000, -0.0008851700000000 ] - [ 0.0010278000000000, -0.0006193000000000, -0.0010957700000000 ] - [ 0.0005690300000000, -0.0001980200000000, -0.0009391300000000 ] - [ -0.0000151900000000, 0.0004664600000000, -0.0010852400000000 ] - [ -0.0001352600000000, 0.0003454300000000, -0.0008950900000000 ] - [ -0.0002334000000000, -0.0002907400000000, -0.0008946300000000 ] - [ -0.0003588900000000, -0.0001727800000000, -0.0010729800000000 ] - [ -0.0001042000000000, -0.0002089900000000, -0.0011165500000000 ] - [ 0.0224499400000000, 0.0116937800000000, 0.0100162100000000 ] - [ 0.0002976200000000, -0.0000316600000000, -0.0006830700000000 ] - [ -0.0213421300000000, 0.0354348800000000, 0.0053428900000000 ] - [ 0.0001312800000000, -0.0000463700000000, -0.0009002200000000 ] - [ 0.0004869800000000, -0.0004053700000000, -0.0007423900000000 ] - [ -0.0006700700000000, 0.0023497000000000, -0.0011307800000000 ] - [ -0.0001285300000000, 0.0005684000000000, -0.0008981300000000 ] - [ 0.0002749200000000, -0.0001777200000000, -0.0008728200000000 ] - [ -0.0029651700000000, -0.0039293300000000, 0.0051257500000000 ] - [ -0.0010517300000000, -0.0022381200000000, -0.0018528100000000 ] - [ 0.0003689600000000, -0.0000570600000000, -0.0008968100000000 ] - [ -0.0008039200000000, 0.0016932100000000, 0.0026940500000000 ] - [ -0.0067894600000000, 0.0013152300000000, -0.0113523400000000 ] - [ -0.0004293300000000, -0.0003998100000000, -0.0008870700000000 ] - [ -0.0015092100000000, -0.0002625700000000, -0.0008995500000000 ] - [ -0.0005919500000000, -0.0002214900000000, -0.0007448400000000 ] - [ -0.0001895400000000, -0.0002383500000000, -0.0006857200000000 ] - [ -0.0001375000000000, 0.0002887200000000, -0.0006762900000000 ] - [ 0.0001096800000000, 0.0006216400000000, -0.0007408600000000 ] - [ 0.0015401900000000, 0.0154349400000000, -0.0126714200000000 ] - [ 0.0012106300000000, -0.0001394300000000, 0.0009385100000000 ]- atom: 19 displacement: [ 0.0050000000001183, -0.0086602540377761, 0.0000000000000000 ] forces: - [ -0.0000004500000000, 0.0000010100000000, -0.0008151600000000 ] - [ 0.0002694900000000, 0.0008872400000000, 0.0044720200000000 ] - [ 0.0000101700000000, 0.0000105700000000, -0.0007255000000000 ] - [ 0.0004813200000000, -0.0003749700000000, -0.0009142200000000 ] - [ 0.0000038500000000, -0.0000034500000000, -0.0011809600000000 ] - [ 0.0007113300000000, 0.0002497400000000, -0.0005253800000000 ] - [ -0.0000001500000000, 0.0000001800000000, -0.0012411100000000 ] - [ -0.0001910700000000, 0.0000777500000000, -0.0005933300000000 ] - [ 0.0059939300000000, -0.0025542200000000, 0.0003822100000000 ] - [ 0.0000015600000000, 0.0000180200000000, -0.0006905200000000 ] - [ -0.0001225200000000, -0.0001106600000000, -0.0023398500000000 ] - [ 0.0000000900000000, -0.0000016300000000, -0.0016737900000000 ] - [ 0.0017588300000000, -0.0011751300000000, -0.0006024900000000 ] - [ -0.0112322900000000, -0.1205208100000000, 0.0667393300000000 ] - [ -0.0000663900000000, 0.0000435800000000, -0.0020757300000000 ] - [ 0.0001295300000000, -0.0001198800000000, -0.0017050000000000 ] - [ 0.0000209300000000, -0.0000078000000000, -0.0021336700000000 ] - [ -0.0060968500000000, 0.0030805700000000, -0.0046453700000000 ] - [ -0.0005009300000000, 0.1812643100000000, -0.0703842500000000 ] - [ 0.0000334700000000, -0.0003780000000000, 0.0006375100000000 ] - [ -0.0011559900000000, 0.0003889300000000, 0.0010955100000000 ] - [ -0.0004375400000000, 0.0004260800000000, 0.0009404100000000 ] - [ -0.0001033100000000, -0.0006916000000000, 0.0008366000000000 ] - [ 0.0001237000000000, -0.0002733700000000, 0.0006863000000000 ] - [ 0.0001743400000000, 0.0002434000000000, 0.0006858700000000 ] - [ 0.0006121500000000, 0.0001834400000000, 0.0008232500000000 ] - [ 0.0002429800000000, 0.0004268000000000, 0.0008658000000000 ] - [ -0.0225347900000000, -0.0115703800000000, -0.0103569100000000 ] - [ -0.0003697400000000, 0.0000587700000000, 0.0008949700000000 ] - [ 0.0213002900000000, -0.0356202500000000, -0.0055697100000000 ] - [ -0.0003877200000000, 0.0000586300000000, 0.0006529400000000 ] - [ -0.0003533800000000, 0.0001908600000000, 0.0009926500000000 ] - [ 0.0009317200000000, -0.0023372000000000, 0.0011291800000000 ] - [ -0.0001340900000000, -0.0005690700000000, 0.0008989400000000 ] - [ -0.0004085300000000, 0.0003931300000000, 0.0006243900000000 ] - [ 0.0032638000000000, 0.0039582600000000, -0.0049269600000000 ] - [ 0.0010022400000000, 0.0022807300000000, 0.0020954400000000 ] - [ -0.0002969900000000, 0.0000297000000000, 0.0006871800000000 ] - [ 0.0008683800000000, -0.0016428800000000, -0.0024579500000000 ] - [ 0.0066232900000000, -0.0014650300000000, 0.0116000200000000 ] - [ 0.0005615100000000, 0.0001725900000000, 0.0008884200000000 ] - [ 0.0013735000000000, 0.0004855800000000, 0.0009035700000000 ] - [ 0.0003405300000000, 0.0002121500000000, 0.0009959000000000 ] - [ 0.0002500200000000, 0.0002863000000000, 0.0008971900000000 ] - [ 0.0001500400000000, -0.0003618400000000, 0.0008873600000000 ] - [ 0.0000093100000000, -0.0003988600000000, 0.0009917000000000 ] - [ -0.0016369800000000, -0.0153211000000000, 0.0129864100000000 ] - [ -0.0012125700000000, 0.0000698300000000, -0.0007332200000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000004200000000, 0.0000037200000000, -0.0030946400000000 ] - [ -0.0000695500000000, -0.0002225900000000, 0.0149249100000000 ] - [ 0.0000033800000000, 0.0000211400000000, -0.0027360900000000 ] - [ 0.0001320100000000, 0.0001799700000000, -0.0026412700000000 ] - [ 0.0000013200000000, -0.0000001700000000, -0.0046637900000000 ] - [ -0.0020695800000000, 0.0057862500000000, 0.0168531400000000 ] - [ -0.0000007100000000, 0.0000022800000000, -0.0047286700000000 ] - [ 0.0000172500000000, 0.0005193000000000, -0.0029118800000000 ] - [ -0.0023556100000000, -0.0003183200000000, 0.0146373000000000 ] - [ 0.0000120000000000, -0.0000564900000000, -0.0030597200000000 ] - [ 0.0000981300000000, -0.0001489600000000, -0.0083946100000000 ] - [ 0.0000007300000000, -0.0000049900000000, -0.0070506000000000 ] - [ -0.0018672300000000, -0.0043418300000000, -0.0066085700000000 ] - [ -0.0210207100000000, -0.0837956900000000, 0.0850639000000000 ] - [ -0.0000159500000000, -0.0000343200000000, -0.0074255600000000 ] - [ 0.0000526400000000, 0.0009812200000000, -0.0084322300000000 ] - [ -0.0000091200000000, -0.0000495200000000, -0.0083149100000000 ] - [ -0.0019086600000000, -0.0053297700000000, -0.0074212400000000 ] - [ 0.0260393600000000, 0.0951037400000000, -0.1155278700000000 ] - [ 0.0002894900000000, -0.0018465700000000, 0.0029764600000000 ] - [ -0.0015698900000000, 0.0008892100000000, 0.0029945400000000 ] - [ -0.0018600600000000, 0.0012584800000000, 0.0035962900000000 ] - [ -0.0002088000000000, -0.0021301400000000, 0.0031996200000000 ] - [ 0.0004958300000000, -0.0011647600000000, 0.0029664600000000 ] - [ 0.0007589200000000, 0.0010133100000000, 0.0029682100000000 ] - [ 0.0020154600000000, 0.0007179000000000, 0.0033000800000000 ] - [ 0.0015610000000000, 0.0014780200000000, 0.0032769500000000 ] - [ -0.0121536900000000, 0.0006986900000000, -0.0192974700000000 ] - [ -0.0013249100000000, 0.0001797700000000, 0.0031699400000000 ] - [ 0.0102472500000000, -0.0064637400000000, -0.0192891400000000 ] - [ -0.0017760200000000, 0.0010384500000000, 0.0033728100000000 ] - [ -0.0015700700000000, 0.0010645200000000, 0.0034985400000000 ] - [ 0.0005448900000000, -0.0023729900000000, 0.0049402200000000 ] - [ -0.0001429700000000, -0.0021833600000000, 0.0034991100000000 ] - [ -0.0017424600000000, 0.0011771100000000, 0.0032264300000000 ] - [ -0.0073922600000000, -0.0027433500000000, 0.0063772400000000 ] - [ 0.0025181900000000, 0.0028306900000000, 0.0052073300000000 ] - [ -0.0012554200000000, 0.0001536300000000, 0.0029695200000000 ] - [ 0.0005445900000000, 0.0019933500000000, 0.0051977400000000 ] - [ 0.0090352200000000, -0.0046991800000000, 0.0123232300000000 ] - [ 0.0019931900000000, 0.0010369000000000, 0.0036006800000000 ] - [ 0.0016071700000000, 0.0009622700000000, 0.0030899400000000 ] - [ 0.0016999900000000, 0.0008434300000000, 0.0034990200000000 ] - [ 0.0008207700000000, 0.0010522400000000, 0.0031777000000000 ] - [ 0.0005159200000000, -0.0012323300000000, 0.0031905500000000 ] - [ -0.0001276300000000, -0.0018836200000000, 0.0034894600000000 ] - [ 0.0003342800000000, -0.0003654100000000, 0.0022298200000000 ] - [ -0.0008972700000000, 0.0004025300000000, -0.0012189100000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000018300000000, -0.0000031100000000, 0.0030529400000000 ] - [ -0.0000170400000000, 0.0006249400000000, -0.0153709600000000 ] - [ -0.0000058900000000, -0.0000225200000000, 0.0027437800000000 ] - [ -0.0001318200000000, -0.0001749900000000, 0.0026518800000000 ] - [ -0.0000008200000000, -0.0000000400000000, 0.0047423100000000 ] - [ 0.0019585700000000, -0.0053344300000000, -0.0164006700000000 ] - [ 0.0000001000000000, -0.0000020500000000, 0.0046800600000000 ] - [ -0.0000184700000000, -0.0005225500000000, 0.0029708800000000 ] - [ 0.0023587400000000, 0.0003264100000000, -0.0147877000000000 ] - [ -0.0000126300000000, 0.0000556800000000, 0.0031203900000000 ] - [ -0.0000962000000000, 0.0001503700000000, 0.0084330900000000 ] - [ -0.0000007800000000, 0.0000035800000000, 0.0074610100000000 ] - [ 0.0018812000000000, 0.0043580000000000, 0.0062160900000000 ] - [ 0.0204981700000000, 0.0815780300000000, -0.0844836700000000 ] - [ 0.0000160700000000, 0.0000352300000000, 0.0070614500000000 ] - [ -0.0000544900000000, -0.0009737600000000, 0.0084647800000000 ] - [ 0.0000077100000000, 0.0000517900000000, 0.0083324700000000 ] - [ 0.0019115400000000, 0.0052420700000000, 0.0074568400000000 ] - [ -0.0253858300000000, -0.0937077600000000, 0.1152131100000000 ] - [ -0.0001741000000000, 0.0016247400000000, -0.0032331900000000 ] - [ 0.0014505200000000, -0.0011210200000000, -0.0030106900000000 ] - [ 0.0019977700000000, -0.0010344100000000, -0.0036071600000000 ] - [ 0.0000913000000000, 0.0019125400000000, -0.0034601600000000 ] - [ -0.0005094600000000, 0.0012417500000000, -0.0031861200000000 ] - [ -0.0008216400000000, -0.0010644900000000, -0.0031878800000000 ] - [ -0.0017667700000000, -0.0007108900000000, -0.0035586800000000 ] - [ -0.0014282400000000, -0.0012672000000000, -0.0035367400000000 ] - [ 0.0120750800000000, -0.0006869200000000, 0.0190520900000000 ] - [ 0.0012565500000000, -0.0001526700000000, -0.0029675600000000 ] - [ -0.0101263500000000, 0.0064715300000000, 0.0190603600000000 ] - [ 0.0015256400000000, -0.0010322300000000, -0.0036313200000000 ] - [ 0.0017096600000000, -0.0012834500000000, -0.0032600600000000 ] - [ -0.0002794400000000, 0.0023892100000000, -0.0049421500000000 ] - [ -0.0001196700000000, 0.0021899400000000, -0.0035092400000000 ] - [ 0.0016130300000000, -0.0009658700000000, -0.0034849600000000 ] - [ 0.0075267400000000, 0.0026935900000000, -0.0060521800000000 ] - [ -0.0026336600000000, -0.0027969600000000, -0.0050347800000000 ] - [ 0.0013321000000000, -0.0001817100000000, -0.0031899500000000 ] - [ -0.0004577700000000, -0.0019877400000000, -0.0050444900000000 ] - [ -0.0090293700000000, 0.0043930200000000, -0.0119250500000000 ] - [ -0.0018681500000000, -0.0012680200000000, -0.0036118600000000 ] - [ -0.0017494200000000, -0.0007394900000000, -0.0031007300000000 ] - [ -0.0019587800000000, -0.0008559400000000, -0.0032596700000000 ] - [ -0.0007627400000000, -0.0010073700000000, -0.0029755300000000 ] - [ -0.0005053800000000, 0.0011631400000000, -0.0029886900000000 ] - [ 0.0002469600000000, 0.0021142800000000, -0.0032502800000000 ] - [ -0.0004387600000000, 0.0007707200000000, -0.0021206400000000 ] - [ 0.0008944000000000, -0.0004929800000000, 0.0014592300000000 ]- atom: 20 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006981600000000, 0.0000586800000000, -0.0002141400000000 ] - [ 0.0007352500000000, 0.0002227700000000, -0.0003104100000000 ] - [ 0.0022689200000000, -0.0003964000000000, 0.0008344300000000 ] - [ -0.0000004600000000, 0.0000005000000000, -0.0001684600000000 ] - [ -0.0000198500000000, -0.0000002200000000, -0.0002584800000000 ] - [ -0.0000357400000000, -0.0000036700000000, -0.0002219600000000 ] - [ 0.0000097700000000, -0.0000191300000000, -0.0003214800000000 ] - [ -0.0007006100000000, -0.0006805800000000, 0.0010436700000000 ] - [ -0.0007213500000000, -0.0001608100000000, -0.0005063500000000 ] - [ -0.0000014000000000, -0.0000002700000000, -0.0001648200000000 ] - [ 0.0132973600000000, -0.0091891600000000, 0.0080854300000000 ] - [ 0.0000312200000000, 0.0001418800000000, -0.0002385000000000 ] - [ 0.0112495500000000, 0.0033184000000000, -0.0005664900000000 ] - [ 0.0003467000000000, -0.0000988900000000, -0.0002808500000000 ] - [ 0.0000124100000000, 0.0000044200000000, -0.0006418800000000 ] - [ 0.0000044900000000, -0.0000010000000000, -0.0005106900000000 ] - [ -0.0093093700000000, 0.0014003600000000, 0.0001866000000000 ] - [ 0.0000004400000000, 0.0000044700000000, -0.0005172900000000 ] - [ -0.0001081900000000, 0.0000006900000000, 0.0001306700000000 ] - [ -0.0625037100000000, 0.0100671600000000, -0.0070189000000000 ] - [ -0.0001877000000000, -0.0000455400000000, 0.0002253900000000 ] - [ 0.0041384500000000, 0.0045682900000000, -0.0126492000000000 ] - [ -0.0000717900000000, -0.0002359900000000, 0.0000839000000000 ] - [ 0.0001053600000000, -0.0000799700000000, 0.0000477900000000 ] - [ 0.0000602200000000, -0.0000132200000000, 0.0002241800000000 ] - [ 0.0002394000000000, 0.0000573300000000, 0.0000835500000000 ] - [ 0.0065534900000000, 0.0165882100000000, -0.0017097500000000 ] - [ -0.0000305600000000, 0.0000826500000000, -0.0001733300000000 ] - [ -0.0001182900000000, 0.0000217300000000, 0.0003046600000000 ] - [ -0.0001589700000000, -0.0000085600000000, 0.0003384200000000 ] - [ 0.0114246000000000, -0.0194051600000000, -0.0024539000000000 ] - [ 0.0005964800000000, 0.0001398800000000, 0.0001389700000000 ] - [ 0.0001308200000000, -0.0001380700000000, 0.0002216100000000 ] - [ 0.0035268100000000, -0.0038485800000000, 0.0012209200000000 ] - [ -0.0001688100000000, 0.0001792700000000, 0.0000843400000000 ] - [ 0.0000007200000000, 0.0000454300000000, 0.0003389300000000 ] - [ 0.0045505300000000, 0.0023273700000000, -0.0082732400000000 ] - [ -0.0000132000000000, 0.0000459500000000, -0.0000140600000000 ] - [ -0.0001715400000000, -0.0056364600000000, 0.0062174900000000 ] - [ 0.0000271200000000, -0.0000299100000000, 0.0003269000000000 ] - [ 0.0087740900000000, -0.0023521800000000, 0.0143965400000000 ] - [ 0.0000518200000000, 0.0001819200000000, 0.0002166200000000 ] - [ 0.0006166100000000, -0.0003383300000000, 0.0004378600000000 ] - [ 0.0000765300000000, 0.0000875100000000, 0.0002868200000000 ] - [ 0.0000353100000000, -0.0001116800000000, 0.0002949000000000 ] - [ 0.0018869100000000, -0.0002994400000000, 0.0006219500000000 ] - [ -0.0000675400000000, -0.0000148000000000, 0.0003390200000000 ] - [ 0.0029395300000000, 0.0035631600000000, 0.0004826200000000 ]- atom: 20 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006973000000000, -0.0000620000000000, 0.0001584500000000 ] - [ -0.0007394500000000, -0.0002206600000000, 0.0003763700000000 ] - [ -0.0022576200000000, 0.0003880500000000, -0.0008189000000000 ] - [ 0.0000008400000000, -0.0000001200000000, 0.0001642400000000 ] - [ 0.0000212400000000, -0.0000003400000000, 0.0003135400000000 ] - [ 0.0000370700000000, 0.0000022100000000, 0.0001655800000000 ] - [ -0.0000097000000000, 0.0000189400000000, 0.0002498700000000 ] - [ 0.0015837200000000, 0.0006946000000000, -0.0009037500000000 ] - [ 0.0007255100000000, 0.0001530000000000, 0.0004374600000000 ] - [ 0.0000012300000000, -0.0000008200000000, 0.0002103400000000 ] - [ -0.0131242700000000, 0.0090008500000000, -0.0078285700000000 ] - [ -0.0000314500000000, -0.0001420400000000, 0.0006111700000000 ] - [ -0.0112398400000000, -0.0032738700000000, 0.0001388900000000 ] - [ -0.0003442500000000, 0.0001015200000000, 0.0006522700000000 ] - [ -0.0000113200000000, -0.0000031400000000, 0.0002433500000000 ] - [ -0.0000025000000000, -0.0000013600000000, 0.0005060400000000 ] - [ 0.0093430800000000, -0.0013471000000000, -0.0001905900000000 ] - [ -0.0000021700000000, -0.0000048900000000, 0.0004930800000000 ] - [ 0.0001208700000000, 0.0000733800000000, -0.0003329700000000 ] - [ 0.0616072000000000, -0.0100087700000000, 0.0064363100000000 ] - [ 0.0000531300000000, -0.0001818000000000, -0.0002195600000000 ] - [ -0.0040555700000000, -0.0043273700000000, 0.0125962800000000 ] - [ -0.0000466800000000, 0.0000085700000000, -0.0003282700000000 ] - [ -0.0001157800000000, 0.0001490600000000, -0.0002521700000000 ] - [ -0.0001173700000000, -0.0000332300000000, -0.0004295200000000 ] - [ 0.0000168600000000, -0.0000464500000000, -0.0003280700000000 ] - [ -0.0065141000000000, -0.0165899000000000, 0.0014189500000000 ] - [ -0.0000367000000000, -0.0001099500000000, -0.0000308600000000 ] - [ 0.0000449000000000, 0.0000053200000000, -0.0000885200000000 ] - [ 0.0002174200000000, -0.0000401900000000, -0.0005441900000000 ] - [ -0.0116952400000000, 0.0195747600000000, 0.0021684900000000 ] - [ -0.0004659500000000, -0.0003592900000000, 0.0001146400000000 ] - [ 0.0001331700000000, 0.0001337600000000, -0.0002155500000000 ] - [ -0.0037693800000000, 0.0036502500000000, -0.0011205600000000 ] - [ 0.0000318200000000, 0.0000369600000000, -0.0003283200000000 ] - [ 0.0002493100000000, -0.0000525300000000, -0.0000833600000000 ] - [ -0.0045649200000000, -0.0023345100000000, 0.0086323900000000 ] - [ 0.0000833200000000, -0.0000740600000000, -0.0001918700000000 ] - [ 0.0002068300000000, 0.0056276500000000, -0.0059495100000000 ] - [ -0.0001570800000000, -0.0001827900000000, -0.0000710300000000 ] - [ -0.0086499700000000, 0.0021562800000000, -0.0145492700000000 ] - [ -0.0001795600000000, 0.0000473200000000, -0.0002108500000000 ] - [ -0.0008674100000000, 0.0003229100000000, -0.0001833200000000 ] - [ -0.0000148100000000, -0.0000388100000000, -0.0000706500000000 ] - [ -0.0000214800000000, 0.0000367300000000, -0.0000794800000000 ] - [ -0.0017732700000000, 0.0005113900000000, -0.0003650000000000 ] - [ -0.0000491000000000, 0.0002336800000000, -0.0000825600000000 ] - [ -0.0029232800000000, -0.0034912100000000, -0.0002904400000000 ]- atom: 20 displacement: [ -0.0050000000001183, 0.0086602540377761, 0.0000000000000000 ] forces: - [ -0.0003175100000000, 0.0001720200000000, 0.0019571000000000 ] - [ -0.0004720100000000, -0.0000204400000000, -0.0018997500000000 ] - [ -0.0017486400000000, -0.0013276400000000, -0.0070418800000000 ] - [ 0.0000005900000000, 0.0000012000000000, 0.0016266000000000 ] - [ 0.0000091600000000, -0.0000076800000000, 0.0028370200000000 ] - [ 0.0000199400000000, -0.0000099200000000, 0.0017855500000000 ] - [ 0.0000001100000000, 0.0000231600000000, 0.0027009400000000 ] - [ 0.0035334300000000, 0.0040478100000000, -0.0097810600000000 ] - [ 0.0004695800000000, 0.0000270900000000, 0.0033664700000000 ] - [ 0.0000005500000000, -0.0000007300000000, 0.0018551700000000 ] - [ -0.0105156800000000, 0.0628915700000000, -0.0533316200000000 ] - [ 0.0001157000000000, -0.0004534700000000, 0.0042229300000000 ] - [ -0.0143061700000000, -0.0248961200000000, -0.0155465200000000 ] - [ -0.0001489600000000, 0.0001773900000000, 0.0045368200000000 ] - [ -0.0000064500000000, 0.0000049300000000, 0.0041275300000000 ] - [ -0.0000005200000000, 0.0000000300000000, 0.0049628000000000 ] - [ 0.0027723800000000, -0.0038417800000000, 0.0065739200000000 ] - [ -0.0000016100000000, -0.0000106900000000, 0.0049636700000000 ] - [ 0.0004510700000000, 0.0005470700000000, -0.0017259800000000 ] - [ 0.0400084800000000, -0.1525273400000000, 0.0883011600000000 ] - [ 0.0010850100000000, -0.0007772900000000, -0.0021314200000000 ] - [ 0.0046089600000000, -0.0014277600000000, -0.0010780400000000 ] - [ 0.0000534900000000, 0.0010830400000000, -0.0021356300000000 ] - [ -0.0003821900000000, 0.0008592200000000, -0.0019322400000000 ] - [ -0.0005148400000000, -0.0005583400000000, -0.0019971400000000 ] - [ -0.0009631100000000, -0.0004955400000000, -0.0021351500000000 ] - [ 0.0252274400000000, 0.0279967200000000, 0.0126804500000000 ] - [ -0.0006945900000000, 0.0000677200000000, -0.0017579800000000 ] - [ 0.0007350900000000, -0.0000819300000000, -0.0017319100000000 ] - [ 0.0003932000000000, -0.0006020000000000, -0.0020414600000000 ] - [ -0.0368325700000000, 0.0414870200000000, 0.0143462800000000 ] - [ 0.0014355000000000, -0.0008369700000000, -0.0013494100000000 ] - [ 0.0001331100000000, 0.0013264000000000, -0.0021267400000000 ] - [ -0.0051968000000000, 0.0244838200000000, -0.0136584200000000 ] - [ 0.0009121700000000, -0.0005865600000000, -0.0021352200000000 ] - [ 0.0012050100000000, -0.0004968700000000, -0.0018781000000000 ] - [ 0.0021244600000000, -0.0016107100000000, -0.0005251200000000 ] - [ 0.0007891000000000, -0.0000626500000000, -0.0018727900000000 ] - [ -0.0048471800000000, 0.0064749300000000, -0.0072887500000000 ] - [ -0.0010203400000000, -0.0008013200000000, -0.0018696500000000 ] - [ -0.0075722400000000, -0.0018766400000000, -0.0096319300000000 ] - [ -0.0012133800000000, -0.0005482400000000, -0.0021269000000000 ] - [ -0.0020419800000000, -0.0002488000000000, -0.0017098800000000 ] - [ -0.0004360000000000, -0.0005936200000000, -0.0017247200000000 ] - [ -0.0002929900000000, 0.0006768200000000, -0.0017205500000000 ] - [ -0.0005100200000000, 0.0043490200000000, -0.0024976100000000 ] - [ -0.0001618300000000, 0.0012968000000000, -0.0018895100000000 ] - [ 0.0041140700000000, 0.0167072700000000, -0.0005713100000000 ]- atom: 20 displacement: [ 0.0050000000001183, -0.0086602540377761, 0.0000000000000000 ] forces: - [ 0.0003172400000000, -0.0001644300000000, -0.0020049600000000 ] - [ 0.0004546800000000, 0.0000736400000000, 0.0020302900000000 ] - [ 0.0017645400000000, 0.0011965300000000, 0.0069077500000000 ] - [ -0.0000005500000000, 0.0000000800000000, -0.0016244100000000 ] - [ -0.0000078000000000, 0.0000077900000000, -0.0027705600000000 ] - [ -0.0000191500000000, 0.0000098600000000, -0.0018346600000000 ] - [ -0.0000002200000000, -0.0000227500000000, -0.0027614000000000 ] - [ -0.0033920400000000, -0.0040513300000000, 0.0098900600000000 ] - [ -0.0004766400000000, -0.0000266900000000, -0.0034306400000000 ] - [ -0.0000008500000000, 0.0000006700000000, -0.0018022200000000 ] - [ 0.0100146100000000, -0.0579572300000000, 0.0498007700000000 ] - [ -0.0001180600000000, 0.0004610700000000, -0.0038324500000000 ] - [ 0.0141821300000000, 0.0241973100000000, 0.0158005700000000 ] - [ 0.0001538000000000, -0.0001779400000000, -0.0041468700000000 ] - [ 0.0000073200000000, -0.0000026500000000, -0.0045080100000000 ] - [ 0.0000025200000000, -0.0000014300000000, -0.0049483100000000 ] - [ -0.0027449300000000, 0.0037135700000000, -0.0065731800000000 ] - [ 0.0000000000000000, 0.0000112200000000, -0.0049666400000000 ] - [ -0.0004405200000000, -0.0004668400000000, 0.0015114100000000 ] - [ -0.0394316200000000, 0.1480762600000000, -0.0858534800000000 ] - [ -0.0012146400000000, 0.0005479800000000, 0.0021280700000000 ] - [ -0.0045188400000000, 0.0015163400000000, 0.0012576700000000 ] - [ -0.0001717700000000, -0.0013051200000000, 0.0018832500000000 ] - [ 0.0003702500000000, -0.0007849500000000, 0.0017184500000000 ] - [ 0.0004555000000000, 0.0005098200000000, 0.0017846400000000 ] - [ 0.0012153100000000, 0.0005055400000000, 0.0018826300000000 ] - [ -0.0249197500000000, -0.0276507000000000, -0.0128097600000000 ] - [ 0.0006228400000000, -0.0000932600000000, 0.0015428700000000 ] - [ -0.0008057000000000, 0.0001097800000000, 0.0019408400000000 ] - [ -0.0003303900000000, 0.0005529900000000, 0.0018297600000000 ] - [ 0.0364361500000000, -0.0415387300000000, -0.0145036900000000 ] - [ -0.0012973200000000, 0.0006261300000000, 0.0015889400000000 ] - [ 0.0001304100000000, -0.0013242600000000, 0.0021238600000000 ] - [ 0.0048532900000000, -0.0241123800000000, 0.0134474900000000 ] - [ -0.0010445000000000, 0.0008014700000000, 0.0018832200000000 ] - [ -0.0009498600000000, 0.0004885900000000, 0.0021249700000000 ] - [ -0.0021726900000000, 0.0017824500000000, 0.0006321900000000 ] - [ -0.0007154900000000, 0.0000336200000000, 0.0016603400000000 ] - [ 0.0050098400000000, -0.0064081000000000, 0.0076297800000000 ] - [ 0.0008852900000000, 0.0005863000000000, 0.0021164100000000 ] - [ 0.0077114700000000, 0.0015278200000000, 0.0096201800000000 ] - [ 0.0010809900000000, 0.0007755500000000, 0.0021237400000000 ] - [ 0.0017856500000000, 0.0002480000000000, 0.0019530800000000 ] - [ 0.0004965000000000, 0.0006414300000000, 0.0019333400000000 ] - [ 0.0003053300000000, -0.0007480400000000, 0.0019287400000000 ] - [ 0.0006172600000000, -0.0041111900000000, 0.0027590800000000 ] - [ 0.0000443500000000, -0.0010711100000000, 0.0021368400000000 ] - [ -0.0041439500000000, -0.0169826700000000, 0.0008000100000000 ]- atom: 20 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001162400000000, 0.0000994500000000, -0.0031974500000000 ] - [ 0.0009199400000000, -0.0032517900000000, -0.0043487300000000 ] - [ 0.0008111600000000, -0.0014767700000000, 0.0074067500000000 ] - [ -0.0000008400000000, -0.0000019400000000, -0.0029979400000000 ] - [ -0.0000026200000000, -0.0000020200000000, -0.0051296700000000 ] - [ 0.0000089600000000, 0.0000180300000000, -0.0033974900000000 ] - [ -0.0000182200000000, -0.0000663100000000, -0.0052048700000000 ] - [ -0.0012390400000000, -0.0007883200000000, 0.0202700300000000 ] - [ 0.0000430500000000, -0.0002776100000000, -0.0053117900000000 ] - [ -0.0000004100000000, 0.0000005100000000, -0.0033482500000000 ] - [ 0.0061791800000000, -0.0338423700000000, 0.0685485800000000 ] - [ -0.0001327600000000, 0.0010964100000000, -0.0078147100000000 ] - [ 0.0056256300000000, 0.0193970300000000, 0.0405562100000000 ] - [ -0.0001326800000000, -0.0001894500000000, -0.0077105700000000 ] - [ 0.0000022500000000, -0.0000049000000000, -0.0081576900000000 ] - [ -0.0000002500000000, -0.0000022500000000, -0.0091366800000000 ] - [ 0.0000865600000000, -0.0043215400000000, -0.0081662400000000 ] - [ -0.0000023700000000, 0.0000238000000000, -0.0091520700000000 ] - [ -0.0005827300000000, -0.0011796700000000, 0.0029989700000000 ] - [ -0.0063125100000000, 0.0962167500000000, -0.1321364300000000 ] - [ -0.0021859400000000, 0.0011059400000000, 0.0039230800000000 ] - [ -0.0096930700000000, -0.0080167900000000, 0.0109905200000000 ] - [ -0.0002667600000000, -0.0023170700000000, 0.0035829700000000 ] - [ 0.0005529000000000, -0.0013939800000000, 0.0032247200000000 ] - [ 0.0009162500000000, 0.0009584600000000, 0.0033239500000000 ] - [ 0.0021401100000000, 0.0009281200000000, 0.0035819700000000 ] - [ -0.0120409100000000, -0.0095854700000000, -0.0225332500000000 ] - [ 0.0015395300000000, -0.0000265700000000, 0.0033980800000000 ] - [ -0.0014616400000000, 0.0001954400000000, 0.0034886300000000 ] - [ -0.0009616400000000, 0.0010612100000000, 0.0033016600000000 ] - [ 0.0126288000000000, -0.0055651300000000, -0.0225351000000000 ] - [ -0.0013902700000000, 0.0007477100000000, 0.0029803200000000 ] - [ 0.0001330600000000, -0.0024458500000000, 0.0039211300000000 ] - [ 0.0003719100000000, -0.0080186800000000, 0.0052158300000000 ] - [ -0.0018730100000000, 0.0013899500000000, 0.0035824000000000 ] - [ -0.0018655800000000, 0.0009171400000000, 0.0038168600000000 ] - [ -0.0116538700000000, -0.0073041100000000, 0.0123443800000000 ] - [ -0.0014228700000000, 0.0000072000000000, 0.0032500900000000 ] - [ 0.0067134600000000, -0.0096636700000000, 0.0063852100000000 ] - [ 0.0017237600000000, 0.0011698800000000, 0.0038174500000000 ] - [ 0.0121743100000000, -0.0052469400000000, 0.0102578600000000 ] - [ 0.0020530900000000, 0.0013372000000000, 0.0039246200000000 ] - [ 0.0017031300000000, 0.0006948700000000, 0.0030828400000000 ] - [ 0.0009027600000000, 0.0011631700000000, 0.0034887300000000 ] - [ 0.0005575200000000, -0.0013584000000000, 0.0034789200000000 ] - [ -0.0004308200000000, -0.0026402700000000, 0.0059533100000000 ] - [ 0.0001506500000000, -0.0020895400000000, 0.0038561600000000 ] - [ -0.0043834000000000, -0.0174508600000000, 0.0023267300000000 ]- atom: 20 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001149400000000, -0.0000997200000000, 0.0031360100000000 ] - [ -0.0009236300000000, 0.0032386600000000, 0.0044503000000000 ] - [ -0.0008524800000000, 0.0012663000000000, -0.0077338100000000 ] - [ -0.0000001300000000, 0.0000026500000000, 0.0029928700000000 ] - [ 0.0000031600000000, 0.0000016800000000, 0.0051845900000000 ] - [ -0.0000083500000000, -0.0000190300000000, 0.0033396200000000 ] - [ 0.0000176700000000, 0.0000673900000000, 0.0051312800000000 ] - [ 0.0011938700000000, 0.0007716000000000, -0.0201337600000000 ] - [ -0.0000408900000000, 0.0002650300000000, 0.0052419000000000 ] - [ -0.0000004400000000, -0.0000010800000000, 0.0033937000000000 ] - [ -0.0065578900000000, 0.0361038500000000, -0.0691605200000000 ] - [ 0.0001328700000000, -0.0011050000000000, 0.0081924200000000 ] - [ -0.0057348600000000, -0.0204677400000000, -0.0400611200000000 ] - [ 0.0001333600000000, 0.0001901800000000, 0.0080858600000000 ] - [ -0.0000018700000000, 0.0000069900000000, 0.0077567100000000 ] - [ 0.0000009800000000, 0.0000001400000000, 0.0091297900000000 ] - [ -0.0000845800000000, 0.0043862300000000, 0.0081393600000000 ] - [ -0.0000001000000000, -0.0000248500000000, 0.0091312300000000 ] - [ 0.0005929300000000, 0.0012559100000000, -0.0032084300000000 ] - [ 0.0071437400000000, -0.0970629400000000, 0.1317112300000000 ] - [ 0.0020499100000000, -0.0013341300000000, -0.0039181200000000 ] - [ 0.0100008900000000, 0.0083506600000000, -0.0111499900000000 ] - [ 0.0001464800000000, 0.0020871700000000, -0.0038257800000000 ] - [ -0.0005640300000000, 0.0014680600000000, -0.0034328800000000 ] - [ -0.0009782500000000, -0.0010052300000000, -0.0035324800000000 ] - [ -0.0018806900000000, -0.0009163200000000, -0.0038243700000000 ] - [ 0.0121859000000000, 0.0097379600000000, 0.0223115300000000 ] - [ -0.0016062600000000, -0.0000024800000000, -0.0036041900000000 ] - [ 0.0013850100000000, -0.0001666900000000, -0.0032707800000000 ] - [ 0.0010194600000000, -0.0011104800000000, -0.0035100000000000 ] - [ -0.0128601700000000, 0.0055392100000000, 0.0223097400000000 ] - [ 0.0015221500000000, -0.0009607100000000, -0.0027272800000000 ] - [ 0.0001315000000000, 0.0024418600000000, -0.0039158100000000 ] - [ -0.0006266900000000, 0.0079435200000000, -0.0052418000000000 ] - [ 0.0017341300000000, -0.0011705600000000, -0.0038244000000000 ] - [ 0.0021186200000000, -0.0009246200000000, -0.0035647500000000 ] - [ 0.0113025000000000, 0.0072916400000000, -0.0119058200000000 ] - [ 0.0014957300000000, -0.0000351100000000, -0.0034592000000000 ] - [ -0.0064796500000000, 0.0095605200000000, -0.0060457000000000 ] - [ -0.0018565600000000, -0.0013843200000000, -0.0035646900000000 ] - [ -0.0122363700000000, 0.0050715700000000, -0.0103887700000000 ] - [ -0.0021823900000000, -0.0011063800000000, -0.0039199000000000 ] - [ -0.0019569200000000, -0.0007024400000000, -0.0028279600000000 ] - [ -0.0008396200000000, -0.0011127800000000, -0.0032708600000000 ] - [ -0.0005442400000000, 0.0012806700000000, -0.0032617500000000 ] - [ 0.0005553800000000, 0.0028579800000000, -0.0057228400000000 ] - [ -0.0002696800000000, 0.0023134200000000, -0.0036032000000000 ] - [ 0.0043354200000000, 0.0172117300000000, -0.0020271700000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000037100000000, 0.0000007100000000, 0.0019043400000000 ] - [ -0.0000877500000000, 0.0000357200000000, 0.0029814900000000 ] - [ -0.0000020300000000, -0.0000003100000000, 0.0017137400000000 ] - [ 0.0032348700000000, -0.0032088000000000, -0.0115882400000000 ] - [ 0.0001781700000000, 0.0001110800000000, 0.0030915000000000 ] - [ -0.0001275700000000, 0.0012289700000000, -0.0063694800000000 ] - [ -0.0000626000000000, 0.0000479600000000, 0.0029097200000000 ] - [ -0.0000057100000000, 0.0000008600000000, 0.0019563100000000 ] - [ 0.0001165900000000, 0.0001655700000000, 0.0029773700000000 ] - [ -0.0009410700000000, 0.0008197400000000, -0.0058395300000000 ] - [ -0.0000004000000000, -0.0000004200000000, 0.0052331000000000 ] - [ 0.0000367900000000, 0.0000084500000000, 0.0047356300000000 ] - [ 0.0000427900000000, -0.0000220000000000, 0.0043512100000000 ] - [ -0.0019922300000000, -0.0005778200000000, 0.0059829100000000 ] - [ -0.0024771100000000, -0.0028700600000000, 0.0062292000000000 ] - [ 0.0034230900000000, 0.0095888700000000, -0.0295623200000000 ] - [ -0.0000022100000000, -0.0000003400000000, 0.0052251700000000 ] - [ 0.0051626500000000, -0.0021340000000000, -0.0351826200000000 ] - [ 0.0007243300000000, 0.0017183200000000, -0.0016188400000000 ] - [ -0.0000618900000000, 0.0011465500000000, -0.0022447900000000 ] - [ -0.1266528600000000, 0.0363244300000000, 0.0852665900000000 ] - [ 0.0012771600000000, -0.0005838600000000, -0.0022437200000000 ] - [ 0.0086708500000000, 0.0036222200000000, -0.0122596200000000 ] - [ -0.0003316600000000, 0.0007983400000000, -0.0020403500000000 ] - [ -0.0005551200000000, -0.0006833300000000, -0.0020670300000000 ] - [ -0.0034008000000000, -0.0000217200000000, 0.0019694600000000 ] - [ -0.0009651800000000, -0.0006211900000000, -0.0022436700000000 ] - [ -0.0012282300000000, -0.0005356500000000, -0.0016872000000000 ] - [ 0.0027838200000000, -0.0002381100000000, -0.0017562200000000 ] - [ 0.0024672800000000, -0.0012841800000000, -0.0023754500000000 ] - [ 0.0010196500000000, -0.0005234400000000, -0.0022433300000000 ] - [ 0.0010991900000000, -0.0008426000000000, -0.0019974200000000 ] - [ 0.0106438000000000, -0.0366194200000000, 0.0146119800000000 ] - [ -0.0001341400000000, 0.0013992900000000, -0.0022452700000000 ] - [ 0.0169356000000000, -0.0113642700000000, -0.0067587300000000 ] - [ 0.0238371700000000, -0.0077848100000000, -0.0070770200000000 ] - [ 0.0004605000000000, -0.0006241900000000, -0.0017836400000000 ] - [ 0.0008555800000000, -0.0001143600000000, -0.0020098000000000 ] - [ -0.0007996700000000, -0.0000771000000000, -0.0018589200000000 ] - [ -0.0030288500000000, -0.0045424700000000, -0.0014694900000000 ] - [ -0.0011466700000000, -0.0008148900000000, -0.0022460300000000 ] - [ 0.0586728100000000, 0.0088280000000000, 0.0162986500000000 ] - [ -0.0012807300000000, -0.0005321000000000, -0.0019970500000000 ] - [ -0.0009515500000000, -0.0006807600000000, -0.0015217300000000 ] - [ 0.0001271100000000, 0.0015506600000000, -0.0015730800000000 ] - [ 0.0001752600000000, 0.0013738800000000, -0.0019984000000000 ] - [ 0.0039847700000000, 0.0078067500000000, -0.0097543700000000 ] - [ 0.0003099100000000, 0.0007258400000000, -0.0018250000000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000045100000000, -0.0000006500000000, -0.0019501300000000 ] - [ 0.0000883200000000, -0.0000366600000000, -0.0029068500000000 ] - [ -0.0000007600000000, -0.0000014500000000, -0.0017089900000000 ] - [ -0.0033149300000000, 0.0030175100000000, 0.0115472400000000 ] - [ -0.0001823900000000, -0.0001139000000000, -0.0030187700000000 ] - [ 0.0000582800000000, -0.0012075500000000, 0.0062149500000000 ] - [ 0.0000606600000000, -0.0000475500000000, -0.0029644200000000 ] - [ 0.0000050800000000, -0.0000006900000000, -0.0018975000000000 ] - [ -0.0001158900000000, -0.0001660600000000, -0.0030307000000000 ] - [ 0.0010264100000000, -0.0008426200000000, 0.0059832200000000 ] - [ 0.0000014600000000, -0.0000004400000000, -0.0052085200000000 ] - [ -0.0000373900000000, -0.0000109200000000, -0.0043343100000000 ] - [ -0.0000445800000000, 0.0000201600000000, -0.0047204700000000 ] - [ 0.0019531600000000, 0.0005848500000000, -0.0055656900000000 ] - [ 0.0025175800000000, 0.0028947200000000, -0.0066117400000000 ] - [ -0.0047577700000000, -0.0082036100000000, 0.0310947400000000 ] - [ -0.0000000200000000, 0.0000016500000000, -0.0052157500000000 ] - [ -0.0029457100000000, 0.0011284300000000, 0.0329962500000000 ] - [ -0.0007085600000000, -0.0016329400000000, 0.0014025800000000 ] - [ 0.0001792600000000, -0.0013687900000000, 0.0019892400000000 ] - [ 0.1256133700000000, -0.0365231200000000, -0.0846615000000000 ] - [ -0.0011413800000000, 0.0008102900000000, 0.0022360700000000 ] - [ -0.0087502200000000, -0.0039654200000000, 0.0121471900000000 ] - [ 0.0003172300000000, -0.0007216700000000, 0.0018218800000000 ] - [ 0.0004909400000000, 0.0006316500000000, 0.0018485900000000 ] - [ 0.0037099900000000, -0.0000806300000000, -0.0023616100000000 ] - [ 0.0010968900000000, 0.0008350100000000, 0.0019884700000000 ] - [ 0.0011546300000000, 0.0005012300000000, 0.0014654200000000 ] - [ -0.0028641200000000, 0.0002606000000000, 0.0019539000000000 ] - [ -0.0023931100000000, 0.0012338600000000, 0.0021616700000000 ] - [ -0.0012721700000000, 0.0005299100000000, 0.0019884300000000 ] - [ -0.0009611200000000, 0.0006222600000000, 0.0022374900000000 ] - [ -0.0103067400000000, 0.0363948300000000, -0.0145420000000000 ] - [ -0.0001311100000000, -0.0013952300000000, 0.0022375200000000 ] - [ -0.0172738200000000, 0.0116715600000000, 0.0065642100000000 ] - [ -0.0232734600000000, 0.0077010300000000, 0.0072507000000000 ] - [ -0.0005201600000000, 0.0006710300000000, 0.0019902900000000 ] - [ -0.0007790400000000, 0.0000848800000000, 0.0017905200000000 ] - [ 0.0008676900000000, 0.0001029500000000, 0.0020658400000000 ] - [ 0.0027558700000000, 0.0043465700000000, 0.0017998400000000 ] - [ 0.0012738300000000, 0.0005830400000000, 0.0022381400000000 ] - [ -0.0587277300000000, -0.0085059000000000, -0.0162727800000000 ] - [ 0.0010207300000000, 0.0005195500000000, 0.0022372500000000 ] - [ 0.0010123000000000, 0.0007222300000000, 0.0017273900000000 ] - [ -0.0001234100000000, -0.0016305900000000, 0.0017816600000000 ] - [ -0.0000557700000000, -0.0011444800000000, 0.0022394700000000 ] - [ -0.0042058400000000, -0.0074676800000000, 0.0099404200000000 ] - [ -0.0003210100000000, -0.0008012500000000, 0.0020311300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000080100000000, -0.0000044100000000, -0.0035956600000000 ] - [ 0.0001974600000000, -0.0000740300000000, -0.0054607200000000 ] - [ -0.0000005900000000, -0.0000009600000000, -0.0031712300000000 ] - [ -0.0009933000000000, 0.0005877700000000, 0.0223337900000000 ] - [ 0.0001151200000000, 0.0000329600000000, -0.0052322500000000 ] - [ -0.0033743000000000, 0.0017477900000000, 0.0001794900000000 ] - [ 0.0001633300000000, -0.0001343200000000, -0.0055286700000000 ] - [ 0.0000076600000000, -0.0000034900000000, -0.0035424700000000 ] - [ 0.0000274900000000, -0.0001159200000000, -0.0053016800000000 ] - [ -0.0031511300000000, 0.0020435000000000, 0.0003863700000000 ] - [ -0.0000017100000000, -0.0000001200000000, -0.0096677100000000 ] - [ -0.0000819100000000, 0.0000147300000000, -0.0082363900000000 ] - [ -0.0000549300000000, 0.0000617700000000, -0.0086228900000000 ] - [ -0.0023331200000000, 0.0014749600000000, -0.0079056500000000 ] - [ -0.0025037600000000, 0.0013018000000000, -0.0082949100000000 ] - [ 0.0000178900000000, -0.0010206300000000, 0.0572174300000000 ] - [ -0.0000015900000000, 0.0000029800000000, -0.0096764000000000 ] - [ 0.0025683900000000, -0.0001786500000000, 0.0563300000000000 ] - [ -0.0007413000000000, -0.0016534800000000, 0.0028963700000000 ] - [ 0.0002823800000000, -0.0024454300000000, 0.0037973500000000 ] - [ 0.0847261800000000, -0.0494434600000000, -0.1347831500000000 ] - [ -0.0021729900000000, 0.0014085600000000, 0.0041490600000000 ] - [ -0.0146400700000000, -0.0029315400000000, 0.0102876100000000 ] - [ 0.0006156200000000, -0.0013456400000000, 0.0034989200000000 ] - [ 0.0009083200000000, 0.0011613000000000, 0.0034942400000000 ] - [ 0.0013482300000000, 0.0153859600000000, 0.0110424200000000 ] - [ 0.0019804400000000, 0.0014599100000000, 0.0037992300000000 ] - [ 0.0013703200000000, 0.0002131700000000, 0.0029890800000000 ] - [ -0.0020507900000000, 0.0001569300000000, 0.0050588600000000 ] - [ -0.0010979700000000, 0.0016425600000000, 0.0048226100000000 ] - [ -0.0022545600000000, 0.0009791400000000, 0.0037955000000000 ] - [ -0.0018382700000000, 0.0012436000000000, 0.0040410600000000 ] - [ -0.0015809100000000, 0.0178061000000000, -0.0250701900000000 ] - [ -0.0001323500000000, -0.0025883500000000, 0.0041526300000000 ] - [ -0.0124771000000000, 0.0086292900000000, 0.0051432000000000 ] - [ -0.0133919500000000, 0.0064538100000000, 0.0053150900000000 ] - [ -0.0009305500000000, 0.0012219200000000, 0.0036115600000000 ] - [ -0.0014474500000000, 0.0001654600000000, 0.0033960200000000 ] - [ 0.0015468700000000, 0.0001679500000000, 0.0037134700000000 ] - [ -0.0049107300000000, 0.0136847400000000, 0.0103588000000000 ] - [ 0.0023083800000000, 0.0011781600000000, 0.0041526200000000 ] - [ -0.0163593900000000, -0.0073252900000000, -0.0250761500000000 ] - [ 0.0020006600000000, 0.0009673700000000, 0.0040435600000000 ] - [ 0.0011289900000000, 0.0015237600000000, 0.0031078400000000 ] - [ 0.0005142600000000, -0.0013738700000000, 0.0032006600000000 ] - [ -0.0001535700000000, -0.0022172400000000, 0.0040458000000000 ] - [ -0.0125961700000000, -0.0084135900000000, 0.0110968400000000 ] - [ -0.0005635700000000, -0.0014475200000000, 0.0037086500000000 ]