# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b301aa7a-b848-4158-9dde-f02cbde32ffc/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 Ba3AlSb3 / Cmce (64) / materials id 18439](https://mdr.nims.go.jp/datasets/40c1efdf-36b6-4996-8454-1a0379278a29) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.544157220000001, -3.574821125000000, 0.000000000000000 ] # a - [ 10.544157220000001, 3.574821125000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.116101090000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.415495270000000, 0.415495270000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.084504730000000, 0.084504730000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.584504730000000, 0.584504730000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.915495270000000, 0.915495270000000, 0.500000000000000 ] mass: 26.981539 - symbol: Sb # 5 coordinates: [ 0.361273980000000, 0.955790120000000, 0.380353640000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.544209880000000, 0.138726020000000, 0.119646360000000 ] mass: 121.760000 - symbol: Sb # 7 coordinates: [ 0.138726020000000, 0.544209880000000, 0.880353640000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.955790120000000, 0.361273980000000, 0.619646360000000 ] mass: 121.760000 - symbol: Sb # 9 coordinates: [ 0.638726020000000, 0.044209880000000, 0.619646360000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.455790120000000, 0.861273980000000, 0.880353640000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.861273980000000, 0.455790120000000, 0.119646360000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.044209880000000, 0.638726020000000, 0.380353640000000 ] mass: 121.760000 - symbol: Sb # 13 coordinates: [ 0.705205560000000, 0.294794440000000, 0.897239380000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.205205560000000, 0.794794440000000, 0.602760620000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.794794440000000, 0.205205560000000, 0.397239380000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.294794440000000, 0.705205560000000, 0.102760620000000 ] mass: 121.760000 - symbol: Ba # 17 coordinates: [ 0.872780820000000, 0.477475040000000, 0.370459670000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.022524960000000, 0.627219180000000, 0.129540330000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.627219180000000, 0.022524960000000, 0.870459670000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.477475040000000, 0.872780820000000, 0.629540330000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.127219180000000, 0.522524960000000, 0.629540330000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.977475040000000, 0.372780820000000, 0.870459670000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.372780820000000, 0.977475040000000, 0.129540330000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.522524960000000, 0.127219180000000, 0.370459670000000 ] mass: 137.327000 - symbol: Ba # 25 coordinates: [ 0.815678770000000, 0.184321230000000, 0.148287600000000 ] mass: 137.327000 - symbol: Ba # 26 coordinates: [ 0.315678770000000, 0.684321230000000, 0.351712400000000 ] mass: 137.327000 - symbol: Ba # 27 coordinates: [ 0.684321230000000, 0.315678770000000, 0.648287600000000 ] mass: 137.327000 - symbol: Ba # 28 coordinates: [ 0.184321230000000, 0.815678770000000, 0.851712400000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.047419626772219, -0.139867138107505, 0.000000000000000 ] # a* - [ 0.047419626772219, 0.139867138107505, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070841090866685 ] # c*unit_cell: lattice: - [ 21.088314440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.149642250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.116101090000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.915495270000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.584504730000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.584504730000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.915495270000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.415495270000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.084504730000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.084504730000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.415495270000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Sb # 9 coordinates: [ 0.658532050000000, 0.297258070000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.841467950000000, 0.297258070000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.841467950000000, 0.702741930000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.658532050000000, 0.702741930000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.841467950000000, 0.202741930000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.658532050000000, 0.202741930000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.658532050000000, 0.797258070000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.841467950000000, 0.797258070000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.500000000000000, 0.794794440000000, 0.897239380000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.500000000000000, 0.294794440000000, 0.602760620000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.500000000000000, 0.705205560000000, 0.397239380000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.500000000000000, 0.205205560000000, 0.102760620000000 ] mass: 121.760000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.158532050000000, 0.797258070000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 22 coordinates: [ 0.341467950000000, 0.797258070000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 23 coordinates: [ 0.341467950000000, 0.202741930000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 24 coordinates: [ 0.158532050000000, 0.202741930000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 12 - symbol: Sb # 25 coordinates: [ 0.341467950000000, 0.702741930000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 26 coordinates: [ 0.158532050000000, 0.702741930000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 27 coordinates: [ 0.158532050000000, 0.297258070000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 28 coordinates: [ 0.341467950000000, 0.297258070000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 29 coordinates: [ 0.000000000000000, 0.294794440000000, 0.897239380000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 30 coordinates: [ 0.000000000000000, 0.794794440000000, 0.602760620000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 31 coordinates: [ 0.000000000000000, 0.205205560000000, 0.397239380000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 32 coordinates: [ 0.000000000000000, 0.705205560000000, 0.102760620000000 ] mass: 121.760000 reduced_to: 20 - symbol: Ba # 33 coordinates: [ 0.675127930000000, 0.802347110000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.824872070000000, 0.802347110000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 34 - symbol: Ba # 35 coordinates: [ 0.824872070000000, 0.197652890000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 36 coordinates: [ 0.675127930000000, 0.197652890000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 36 - symbol: Ba # 37 coordinates: [ 0.824872070000000, 0.697652890000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.675127930000000, 0.697652890000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 38 - symbol: Ba # 39 coordinates: [ 0.675127930000000, 0.302347110000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 39 - symbol: Ba # 40 coordinates: [ 0.824872070000000, 0.302347110000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 40 - symbol: Ba # 41 coordinates: [ 0.500000000000000, 0.684321230000000, 0.148287600000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.500000000000000, 0.184321230000000, 0.351712400000000 ] mass: 137.327000 reduced_to: 42 - symbol: Ba # 43 coordinates: [ 0.500000000000000, 0.815678770000000, 0.648287600000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.500000000000000, 0.315678770000000, 0.851712400000000 ] mass: 137.327000 reduced_to: 44 - symbol: Ba # 45 coordinates: [ 0.175127930000000, 0.302347110000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 46 coordinates: [ 0.324872070000000, 0.302347110000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 34 - symbol: Ba # 47 coordinates: [ 0.324872070000000, 0.697652890000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 48 coordinates: [ 0.175127930000000, 0.697652890000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 36 - symbol: Ba # 49 coordinates: [ 0.324872070000000, 0.197652890000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 50 coordinates: [ 0.175127930000000, 0.197652890000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 38 - symbol: Ba # 51 coordinates: [ 0.175127930000000, 0.802347110000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 39 - symbol: Ba # 52 coordinates: [ 0.324872070000000, 0.802347110000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 40 - symbol: Ba # 53 coordinates: [ 0.000000000000000, 0.184321230000000, 0.148287600000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 54 coordinates: [ 0.000000000000000, 0.684321230000000, 0.351712400000000 ] mass: 137.327000 reduced_to: 42 - symbol: Ba # 55 coordinates: [ 0.000000000000000, 0.315678770000000, 0.648287600000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 56 coordinates: [ 0.000000000000000, 0.815678770000000, 0.851712400000000 ] mass: 137.327000 reduced_to: 44supercell: lattice: - [ 21.088314440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.299284500000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.116101090000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.915495270000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.915495270000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.584504730000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.584504730000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.584504730000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.584504730000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.915495270000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.915495270000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.415495270000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.415495270000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.084504730000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.084504730000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 13 coordinates: [ 0.084504730000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 14 coordinates: [ 0.084504730000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 15 coordinates: [ 0.415495270000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 16 coordinates: [ 0.415495270000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Sb # 17 coordinates: [ 0.658532050000000, 0.148629035000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.658532050000000, 0.648629035000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 19 coordinates: [ 0.841467950000000, 0.148629035000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.841467950000000, 0.648629035000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 21 coordinates: [ 0.841467950000000, 0.351370965000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.841467950000000, 0.851370965000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 23 coordinates: [ 0.658532050000000, 0.351370965000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 24 coordinates: [ 0.658532050000000, 0.851370965000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 25 coordinates: [ 0.841467950000000, 0.101370965000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.841467950000000, 0.601370965000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.658532050000000, 0.101370965000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.658532050000000, 0.601370965000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 29 coordinates: [ 0.658532050000000, 0.398629035000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.658532050000000, 0.898629035000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 31 coordinates: [ 0.841467950000000, 0.398629035000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.841467950000000, 0.898629035000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 33 coordinates: [ 0.500000000000000, 0.397397220000000, 0.897239380000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.500000000000000, 0.897397220000000, 0.897239380000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.500000000000000, 0.147397220000000, 0.602760620000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.500000000000000, 0.647397220000000, 0.602760620000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 37 coordinates: [ 0.500000000000000, 0.352602780000000, 0.397239380000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.500000000000000, 0.852602780000000, 0.397239380000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.500000000000000, 0.102602780000000, 0.102760620000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.500000000000000, 0.602602780000000, 0.102760620000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 41 coordinates: [ 0.158532050000000, 0.398629035000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 42 coordinates: [ 0.158532050000000, 0.898629035000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 43 coordinates: [ 0.341467950000000, 0.398629035000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 44 coordinates: [ 0.341467950000000, 0.898629035000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 45 coordinates: [ 0.341467950000000, 0.101370965000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 46 coordinates: [ 0.341467950000000, 0.601370965000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 47 coordinates: [ 0.158532050000000, 0.101370965000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 48 coordinates: [ 0.158532050000000, 0.601370965000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 49 coordinates: [ 0.341467950000000, 0.351370965000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 50 coordinates: [ 0.341467950000000, 0.851370965000000, 0.619646360000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 51 coordinates: [ 0.158532050000000, 0.351370965000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 52 coordinates: [ 0.158532050000000, 0.851370965000000, 0.880353640000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 53 coordinates: [ 0.158532050000000, 0.148629035000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 54 coordinates: [ 0.158532050000000, 0.648629035000000, 0.119646360000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 55 coordinates: [ 0.341467950000000, 0.148629035000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 56 coordinates: [ 0.341467950000000, 0.648629035000000, 0.380353640000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 57 coordinates: [ 0.000000000000000, 0.147397220000000, 0.897239380000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 58 coordinates: [ 0.000000000000000, 0.647397220000000, 0.897239380000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 59 coordinates: [ 0.000000000000000, 0.397397220000000, 0.602760620000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 60 coordinates: [ 0.000000000000000, 0.897397220000000, 0.602760620000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 61 coordinates: [ 0.000000000000000, 0.102602780000000, 0.397239380000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 62 coordinates: [ 0.000000000000000, 0.602602780000000, 0.397239380000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 63 coordinates: [ 0.000000000000000, 0.352602780000000, 0.102760620000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 64 coordinates: [ 0.000000000000000, 0.852602780000000, 0.102760620000000 ] mass: 121.760000 reduced_to: 39 - symbol: Ba # 65 coordinates: [ 0.675127930000000, 0.401173555000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.675127930000000, 0.901173555000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.824872070000000, 0.401173555000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 68 coordinates: [ 0.824872070000000, 0.901173555000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 69 coordinates: [ 0.824872070000000, 0.098826445000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.824872070000000, 0.598826445000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.675127930000000, 0.098826445000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 72 coordinates: [ 0.675127930000000, 0.598826445000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 73 coordinates: [ 0.824872070000000, 0.348826445000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.824872070000000, 0.848826445000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.675127930000000, 0.348826445000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 75 - symbol: Ba # 76 coordinates: [ 0.675127930000000, 0.848826445000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 75 - symbol: Ba # 77 coordinates: [ 0.675127930000000, 0.151173555000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.675127930000000, 0.651173555000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.824872070000000, 0.151173555000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 80 coordinates: [ 0.824872070000000, 0.651173555000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 81 coordinates: [ 0.500000000000000, 0.342160615000000, 0.148287600000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.500000000000000, 0.842160615000000, 0.148287600000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.500000000000000, 0.092160615000000, 0.351712400000000 ] mass: 137.327000 reduced_to: 83 - symbol: Ba # 84 coordinates: [ 0.500000000000000, 0.592160615000000, 0.351712400000000 ] mass: 137.327000 reduced_to: 83 - symbol: Ba # 85 coordinates: [ 0.500000000000000, 0.407839385000000, 0.648287600000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.500000000000000, 0.907839385000000, 0.648287600000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.500000000000000, 0.157839385000000, 0.851712400000000 ] mass: 137.327000 reduced_to: 87 - symbol: Ba # 88 coordinates: [ 0.500000000000000, 0.657839385000000, 0.851712400000000 ] mass: 137.327000 reduced_to: 87 - symbol: Ba # 89 coordinates: [ 0.175127930000000, 0.151173555000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 90 coordinates: [ 0.175127930000000, 0.651173555000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 91 coordinates: [ 0.324872070000000, 0.151173555000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 92 coordinates: [ 0.324872070000000, 0.651173555000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 93 coordinates: [ 0.324872070000000, 0.348826445000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 94 coordinates: [ 0.324872070000000, 0.848826445000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 95 coordinates: [ 0.175127930000000, 0.348826445000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 96 coordinates: [ 0.175127930000000, 0.848826445000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 97 coordinates: [ 0.324872070000000, 0.098826445000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 98 coordinates: [ 0.324872070000000, 0.598826445000000, 0.629540330000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 99 coordinates: [ 0.175127930000000, 0.098826445000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 75 - symbol: Ba # 100 coordinates: [ 0.175127930000000, 0.598826445000000, 0.870459670000000 ] mass: 137.327000 reduced_to: 75 - symbol: Ba # 101 coordinates: [ 0.175127930000000, 0.401173555000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 102 coordinates: [ 0.175127930000000, 0.901173555000000, 0.129540330000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 103 coordinates: [ 0.324872070000000, 0.401173555000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 104 coordinates: [ 0.324872070000000, 0.901173555000000, 0.370459670000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.092160615000000, 0.148287600000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 106 coordinates: [ 0.000000000000000, 0.592160615000000, 0.148287600000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.342160615000000, 0.351712400000000 ] mass: 137.327000 reduced_to: 83 - symbol: Ba # 108 coordinates: [ 0.000000000000000, 0.842160615000000, 0.351712400000000 ] mass: 137.327000 reduced_to: 83 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.157839385000000, 0.648287600000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 110 coordinates: [ 0.000000000000000, 0.657839385000000, 0.648287600000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.407839385000000, 0.851712400000000 ] mass: 137.327000 reduced_to: 87 - symbol: Ba # 112 coordinates: [ 0.000000000000000, 0.907839385000000, 0.851712400000000 ] mass: 137.327000 reduced_to: 87displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0755556400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0080731000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0073901500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0072570400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0073682800000000, -0.0000171700000000, -0.0000894400000000 ] - [ 0.0073682800000000, 0.0000171700000000, 0.0000894400000000 ] - [ -0.0079634200000000, -0.0001005700000000, -0.0002040400000000 ] - [ -0.0079634200000000, 0.0001005700000000, 0.0002040400000000 ] - [ -0.0068968900000000, -0.0000455300000000, 0.0000240200000000 ] - [ -0.0068968900000000, 0.0000455300000000, -0.0000240200000000 ] - [ 0.0068508200000000, 0.0000813400000000, -0.0001573400000000 ] - [ 0.0068508200000000, -0.0000813400000000, 0.0001573400000000 ] - [ 0.0121308100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0070340500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0069132800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0069994600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0462848400000000, -0.0057724900000000, 0.0349602700000000 ] - [ -0.0460283200000000, -0.0058100700000000, 0.0346988000000000 ] - [ 0.0590894000000000, 0.0023766500000000, -0.0448388300000000 ] - [ 0.0466161200000000, -0.0056743800000000, -0.0345180100000000 ] - [ 0.0590894000000000, -0.0023766500000000, 0.0448388300000000 ] - [ 0.0466161200000000, 0.0056743800000000, 0.0345180100000000 ] - [ -0.0462848400000000, 0.0057724900000000, -0.0349602700000000 ] - [ -0.0460283200000000, 0.0058100700000000, -0.0346988000000000 ] - [ 0.0467647100000000, 0.0052481800000000, -0.0346413100000000 ] - [ 0.0462677900000000, 0.0064112200000000, -0.0352811100000000 ] - [ -0.0463538700000000, 0.0054808200000000, 0.0344983200000000 ] - [ -0.0462977500000000, 0.0059588300000000, 0.0347910700000000 ] - [ -0.0463538700000000, -0.0054808200000000, -0.0344983200000000 ] - [ -0.0462977500000000, -0.0059588300000000, -0.0347910700000000 ] - [ 0.0467647100000000, -0.0052481800000000, 0.0346413100000000 ] - [ 0.0462677900000000, -0.0064112200000000, 0.0352811100000000 ] - [ -0.0003172800000000, -0.0146408500000000, 0.0004141200000000 ] - [ -0.0003811800000000, -0.0146927100000000, 0.0004033700000000 ] - [ -0.0003168000000000, -0.0146743700000000, -0.0003595000000000 ] - [ -0.0001612000000000, -0.0146183400000000, -0.0004061000000000 ] - [ -0.0003168000000000, 0.0146743700000000, 0.0003595000000000 ] - [ -0.0001612000000000, 0.0146183400000000, 0.0004061000000000 ] - [ -0.0003172800000000, 0.0146408500000000, -0.0004141200000000 ] - [ -0.0003811800000000, 0.0146927100000000, -0.0004033700000000 ] - [ -0.0459989900000000, -0.0059415900000000, 0.0342045200000000 ] - [ -0.0457258400000000, -0.0057134500000000, 0.0346925400000000 ] - [ 0.0453787800000000, -0.0059214100000000, -0.0346699000000000 ] - [ 0.0455122200000000, -0.0057328600000000, -0.0346679100000000 ] - [ 0.0453787800000000, 0.0059214100000000, 0.0346699000000000 ] - [ 0.0455122200000000, 0.0057328600000000, 0.0346679100000000 ] - [ -0.0459989900000000, 0.0059415900000000, -0.0342045200000000 ] - [ -0.0457258400000000, 0.0057134500000000, -0.0346925400000000 ] - [ 0.0455474300000000, 0.0058467700000000, -0.0346335500000000 ] - [ 0.0456703000000000, 0.0058630300000000, -0.0346544300000000 ] - [ -0.0468049600000000, 0.0053029600000000, 0.0351732700000000 ] - [ -0.0461774700000000, 0.0061911900000000, 0.0348033700000000 ] - [ -0.0468049600000000, -0.0053029600000000, -0.0351732700000000 ] - [ -0.0461774700000000, -0.0061911900000000, -0.0348033700000000 ] - [ 0.0455474300000000, -0.0058467700000000, 0.0346335500000000 ] - [ 0.0456703000000000, -0.0058630300000000, 0.0346544300000000 ] - [ 0.0155361600000000, -0.0253622400000000, -0.0103227600000000 ] - [ 0.0005664500000000, -0.0149973400000000, 0.0005198100000000 ] - [ 0.0007073700000000, -0.0149855800000000, -0.0004599100000000 ] - [ 0.0003796500000000, -0.0144511100000000, 0.0000325100000000 ] - [ 0.0007073700000000, 0.0149855800000000, 0.0004599100000000 ] - [ 0.0003796500000000, 0.0144511100000000, -0.0000325100000000 ] - [ 0.0155361600000000, 0.0253622400000000, 0.0103227600000000 ] - [ 0.0005664500000000, 0.0149973400000000, -0.0005198100000000 ] - [ 0.0360672400000000, 0.0231528800000000, -0.0158538400000000 ] - [ 0.0363015100000000, 0.0232872900000000, -0.0158887900000000 ] - [ -0.0339588800000000, 0.0161181100000000, 0.0094521400000000 ] - [ -0.0361938600000000, 0.0247267500000000, 0.0161860600000000 ] - [ -0.0339588800000000, -0.0161181100000000, -0.0094521400000000 ] - [ -0.0361938600000000, -0.0247267500000000, -0.0161860600000000 ] - [ 0.0360672400000000, -0.0231528800000000, 0.0158538400000000 ] - [ 0.0363015100000000, -0.0232872900000000, 0.0158887900000000 ] - [ -0.0360138000000000, -0.0230659500000000, 0.0170577100000000 ] - [ -0.0361741200000000, -0.0233994500000000, 0.0157476700000000 ] - [ 0.0378163000000000, -0.0232981000000000, -0.0157150800000000 ] - [ 0.0360794300000000, -0.0231659600000000, -0.0157971200000000 ] - [ 0.0378163000000000, 0.0232981000000000, 0.0157150800000000 ] - [ 0.0360794300000000, 0.0231659600000000, 0.0157971200000000 ] - [ -0.0360138000000000, 0.0230659500000000, -0.0170577100000000 ] - [ -0.0361741200000000, 0.0233994500000000, -0.0157476700000000 ] - [ 0.0002995600000000, -0.0096390600000000, 0.0350736700000000 ] - [ 0.0001807400000000, -0.0096632900000000, 0.0350756200000000 ] - [ 0.0002265400000000, -0.0096329500000000, -0.0350686200000000 ] - [ 0.0001329300000000, -0.0096833500000000, -0.0351209200000000 ] - [ 0.0002265400000000, 0.0096329500000000, 0.0350686200000000 ] - [ 0.0001329300000000, 0.0096833500000000, 0.0351209200000000 ] - [ 0.0002995600000000, 0.0096390600000000, -0.0350736700000000 ] - [ 0.0001807400000000, 0.0096632900000000, -0.0350756200000000 ] - [ 0.0361186500000000, 0.0230783300000000, -0.0155726000000000 ] - [ 0.0361492400000000, 0.0232664400000000, -0.0156747900000000 ] - [ -0.0356109500000000, 0.0231967400000000, 0.0158378200000000 ] - [ -0.0357991100000000, 0.0232035800000000, 0.0158625700000000 ] - [ -0.0356109500000000, -0.0231967400000000, -0.0158378200000000 ] - [ -0.0357991100000000, -0.0232035800000000, -0.0158625700000000 ] - [ 0.0361186500000000, -0.0230783300000000, 0.0155726000000000 ] - [ 0.0361492400000000, -0.0232664400000000, 0.0156747900000000 ] - [ -0.0358228900000000, -0.0232203000000000, 0.0158046400000000 ] - [ -0.0359728100000000, -0.0231771500000000, 0.0157918800000000 ] - [ 0.0374503300000000, -0.0233500500000000, -0.0159947300000000 ] - [ 0.0361681200000000, -0.0229158000000000, -0.0158839500000000 ] - [ 0.0374503300000000, 0.0233500500000000, 0.0159947300000000 ] - [ 0.0361681200000000, 0.0229158000000000, 0.0158839500000000 ] - [ -0.0358228900000000, 0.0232203000000000, -0.0158046400000000 ] - [ -0.0359728100000000, 0.0231771500000000, -0.0157918800000000 ] - [ -0.0005831400000000, -0.0144082200000000, 0.0399677300000000 ] - [ -0.0004335500000000, -0.0081860700000000, 0.0351049000000000 ] - [ -0.0006704600000000, -0.0099623300000000, -0.0337566600000000 ] - [ -0.0004389700000000, -0.0095010800000000, -0.0350096100000000 ] - [ -0.0006704600000000, 0.0099623300000000, 0.0337566600000000 ] - [ -0.0004389700000000, 0.0095010800000000, 0.0350096100000000 ] - [ -0.0005831400000000, 0.0144082200000000, -0.0399677300000000 ] - [ -0.0004335500000000, 0.0081860700000000, -0.0351049000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0610274200000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0062011800000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0068828100000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0070150000000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0069045800000000, 0.0000174100000000, 0.0000898400000000 ] - [ 0.0069045800000000, -0.0000174100000000, -0.0000898400000000 ] - [ -0.0063078700000000, 0.0000999600000000, 0.0002036600000000 ] - [ -0.0063078700000000, -0.0000999600000000, -0.0002036600000000 ] - [ -0.0073753100000000, 0.0000464100000000, -0.0000244300000000 ] - [ -0.0073753100000000, -0.0000464100000000, 0.0000244300000000 ] - [ 0.0074240100000000, -0.0000808400000000, 0.0001585800000000 ] - [ 0.0074240100000000, 0.0000808400000000, -0.0001585800000000 ] - [ 0.0021720200000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0072442900000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0073592000000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0072729300000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0454485300000000, -0.0058735000000000, 0.0344599800000000 ] - [ -0.0457040900000000, -0.0058365900000000, 0.0347195700000000 ] - [ 0.0324704000000000, -0.0142698200000000, -0.0242834700000000 ] - [ 0.0451190300000000, -0.0059737100000000, -0.0349030200000000 ] - [ 0.0324704000000000, 0.0142698200000000, 0.0242834700000000 ] - [ 0.0451190300000000, 0.0059737100000000, 0.0349030200000000 ] - [ -0.0454485300000000, 0.0058735000000000, -0.0344599800000000 ] - [ -0.0457040900000000, 0.0058365900000000, -0.0347195700000000 ] - [ 0.0449691400000000, 0.0063999000000000, -0.0347741600000000 ] - [ 0.0454666900000000, 0.0052353100000000, -0.0341385500000000 ] - [ -0.0453789600000000, 0.0061658800000000, 0.0349209700000000 ] - [ -0.0454361200000000, 0.0056907500000000, 0.0346282800000000 ] - [ -0.0453789600000000, -0.0061658800000000, -0.0349209700000000 ] - [ -0.0454361200000000, -0.0056907500000000, -0.0346282800000000 ] - [ 0.0449691400000000, -0.0063999000000000, 0.0347741600000000 ] - [ 0.0454666900000000, -0.0052353100000000, 0.0341385500000000 ] - [ 0.0003161300000000, -0.0146253100000000, 0.0003728100000000 ] - [ 0.0003811900000000, -0.0145745300000000, 0.0003839400000000 ] - [ 0.0003159900000000, -0.0145930700000000, -0.0004281500000000 ] - [ 0.0001611000000000, -0.0146483200000000, -0.0003821200000000 ] - [ 0.0003159900000000, 0.0145930700000000, 0.0004281500000000 ] - [ 0.0001611000000000, 0.0146483200000000, 0.0003821200000000 ] - [ 0.0003161300000000, 0.0146253100000000, -0.0003728100000000 ] - [ 0.0003811900000000, 0.0145745300000000, -0.0003839400000000 ] - [ -0.0457349300000000, -0.0057053500000000, 0.0352180200000000 ] - [ -0.0460082600000000, -0.0059339000000000, 0.0347255000000000 ] - [ 0.0463562700000000, -0.0057251200000000, -0.0347500000000000 ] - [ 0.0462196200000000, -0.0059141400000000, -0.0347507100000000 ] - [ 0.0463562700000000, 0.0057251200000000, 0.0347500000000000 ] - [ 0.0462196200000000, 0.0059141400000000, 0.0347507100000000 ] - [ -0.0457349300000000, 0.0057053500000000, -0.0352180200000000 ] - [ -0.0460082600000000, 0.0059339000000000, -0.0347255000000000 ] - [ 0.0461848900000000, 0.0058005900000000, -0.0347846100000000 ] - [ 0.0460620600000000, 0.0057838700000000, -0.0347640200000000 ] - [ -0.0449371700000000, 0.0063419300000000, 0.0342464000000000 ] - [ -0.0455581400000000, 0.0054521600000000, 0.0346162000000000 ] - [ -0.0449371700000000, -0.0063419300000000, -0.0342464000000000 ] - [ -0.0455581400000000, -0.0054521600000000, -0.0346162000000000 ] - [ 0.0461848900000000, -0.0058005900000000, 0.0347846100000000 ] - [ 0.0460620600000000, -0.0057838700000000, 0.0347640200000000 ] - [ -0.0152225600000000, -0.0042663800000000, 0.0107545900000000 ] - [ -0.0005693500000000, -0.0142748400000000, 0.0002678600000000 ] - [ -0.0007098600000000, -0.0142838500000000, -0.0003270100000000 ] - [ -0.0003807800000000, -0.0148147500000000, -0.0008204800000000 ] - [ -0.0007098600000000, 0.0142838500000000, 0.0003270100000000 ] - [ -0.0003807800000000, 0.0148147500000000, 0.0008204800000000 ] - [ -0.0152225600000000, 0.0042663800000000, -0.0107545900000000 ] - [ -0.0005693500000000, 0.0142748400000000, -0.0002678600000000 ] - [ 0.0361240500000000, 0.0232557200000000, -0.0157853200000000 ] - [ 0.0358905200000000, 0.0231230900000000, -0.0157511700000000 ] - [ -0.0382508500000000, 0.0303653500000000, 0.0222535700000000 ] - [ -0.0360034400000000, 0.0216817300000000, 0.0154548800000000 ] - [ -0.0382508500000000, -0.0303653500000000, -0.0222535700000000 ] - [ -0.0360034400000000, -0.0216817300000000, -0.0154548800000000 ] - [ 0.0361240500000000, -0.0232557200000000, 0.0157853200000000 ] - [ 0.0358905200000000, -0.0231230900000000, 0.0157511700000000 ] - [ -0.0361848500000000, -0.0233405100000000, 0.0145814600000000 ] - [ -0.0360190800000000, -0.0230100400000000, 0.0158908800000000 ] - [ 0.0343767300000000, -0.0231092100000000, -0.0159254700000000 ] - [ 0.0361112800000000, -0.0232435800000000, -0.0158414800000000 ] - [ 0.0343767300000000, 0.0231092100000000, 0.0159254700000000 ] - [ 0.0361112800000000, 0.0232435800000000, 0.0158414800000000 ] - [ -0.0361848500000000, 0.0233405100000000, -0.0145814600000000 ] - [ -0.0360190800000000, 0.0230100400000000, -0.0158908800000000 ] - [ -0.0002994000000000, -0.0096604600000000, 0.0351218500000000 ] - [ -0.0001802000000000, -0.0096360000000000, 0.0351196100000000 ] - [ -0.0002261100000000, -0.0096658200000000, -0.0351270200000000 ] - [ -0.0001331900000000, -0.0096161900000000, -0.0350746000000000 ] - [ -0.0002261100000000, 0.0096658200000000, 0.0351270200000000 ] - [ -0.0001331900000000, 0.0096161900000000, 0.0350746000000000 ] - [ -0.0002994000000000, 0.0096604600000000, -0.0351218500000000 ] - [ -0.0001802000000000, 0.0096360000000000, -0.0351196100000000 ] - [ 0.0360750300000000, 0.0233316400000000, -0.0160646400000000 ] - [ 0.0360440300000000, 0.0231427800000000, -0.0159642200000000 ] - [ -0.0365790700000000, 0.0232129400000000, 0.0158007500000000 ] - [ -0.0363929900000000, 0.0232054200000000, 0.0157762100000000 ] - [ -0.0365790700000000, -0.0232129400000000, -0.0158007500000000 ] - [ -0.0363929900000000, -0.0232054200000000, -0.0157762100000000 ] - [ 0.0360750300000000, -0.0233316400000000, 0.0160646400000000 ] - [ 0.0360440300000000, -0.0231427800000000, 0.0159642200000000 ] - [ -0.0363694800000000, -0.0231890200000000, 0.0158344800000000 ] - [ -0.0362193100000000, -0.0232324900000000, 0.0158469700000000 ] - [ 0.0347414000000000, -0.0230635100000000, -0.0156504600000000 ] - [ 0.0360254300000000, -0.0234921700000000, -0.0157542900000000 ] - [ 0.0347414000000000, 0.0230635100000000, 0.0156504600000000 ] - [ 0.0360254300000000, 0.0234921700000000, 0.0157542900000000 ] - [ -0.0363694800000000, 0.0231890200000000, -0.0158344800000000 ] - [ -0.0362193100000000, 0.0232324900000000, -0.0158469700000000 ] - [ 0.0005828600000000, -0.0049244900000000, 0.0302582400000000 ] - [ 0.0004386900000000, -0.0111172100000000, 0.0350888800000000 ] - [ 0.0006750500000000, -0.0093326100000000, -0.0364419100000000 ] - [ 0.0004396100000000, -0.0097979200000000, -0.0351851300000000 ] - [ 0.0006750500000000, 0.0093326100000000, 0.0364419100000000 ] - [ 0.0004396100000000, 0.0097979200000000, 0.0351851300000000 ] - [ 0.0005828600000000, 0.0049244900000000, -0.0302582400000000 ] - [ 0.0004386900000000, 0.0111172100000000, -0.0350888800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0071637300000000, -0.0658784600000000, -0.0021942200000000 ] - [ -0.0071362200000000, 0.0005901600000000, 0.0000206000000000 ] - [ 0.0071365400000000, -0.0006078200000000, -0.0003005300000000 ] - [ 0.0071362300000000, 0.0000617400000000, 0.0000191500000000 ] - [ 0.0071190600000000, 0.0000471500000000, 0.0001071600000000 ] - [ 0.0071537600000000, 0.0000492200000000, 0.0001054700000000 ] - [ -0.0070354800000000, -0.0001115400000000, -0.0000590600000000 ] - [ -0.0072359900000000, -0.0001095500000000, -0.0000576900000000 ] - [ -0.0070904400000000, 0.0001604400000000, -0.0000204900000000 ] - [ -0.0071824100000000, 0.0001606400000000, -0.0000195900000000 ] - [ 0.0072176100000000, 0.0002597800000000, 0.0001050700000000 ] - [ 0.0070555100000000, 0.0002601000000000, 0.0001033300000000 ] - [ 0.0071247200000000, -0.0037318200000000, -0.0033122100000000 ] - [ 0.0071372600000000, 0.0002348700000000, 0.0002603300000000 ] - [ -0.0071363900000000, -0.0001788400000000, 0.0000205800000000 ] - [ -0.0071363100000000, 0.0000507600000000, 0.0000105800000000 ] - [ -0.0464152800000000, -0.0055007100000000, 0.0352833100000000 ] - [ -0.0458494400000000, -0.0059247800000000, 0.0347265500000000 ] - [ 0.0546830400000000, 0.0061748100000000, -0.0443392100000000 ] - [ 0.0462244600000000, -0.0064719700000000, -0.0351156700000000 ] - [ 0.0368252400000000, 0.0179365900000000, 0.0248375700000000 ] - [ 0.0455075500000000, 0.0051776500000000, 0.0343031900000000 ] - [ -0.0453169900000000, 0.0061454300000000, -0.0341349400000000 ] - [ -0.0458837000000000, 0.0057223000000000, -0.0346917500000000 ] - [ 0.0455120800000000, 0.0060457900000000, -0.0345239400000000 ] - [ 0.0458568500000000, 0.0054746400000000, -0.0345753300000000 ] - [ -0.0461755600000000, 0.0061114400000000, 0.0342650600000000 ] - [ -0.0457153200000000, 0.0055277500000000, 0.0346258200000000 ] - [ -0.0455521400000000, -0.0055376900000000, -0.0351535500000000 ] - [ -0.0460199500000000, -0.0061195000000000, -0.0347940100000000 ] - [ 0.0462202700000000, -0.0056034800000000, 0.0348916300000000 ] - [ 0.0458761500000000, -0.0061723600000000, 0.0348475100000000 ] - [ 0.0002205900000000, -0.0147070300000000, 0.0003263500000000 ] - [ 0.0000117400000000, -0.0146790800000000, 0.0003498700000000 ] - [ -0.0000969500000000, -0.0145029700000000, -0.0003411100000000 ] - [ 0.0000283700000000, -0.0146918500000000, -0.0003796000000000 ] - [ 0.0000969800000000, 0.0147642500000000, 0.0004469600000000 ] - [ -0.0000284400000000, 0.0145749300000000, 0.0004084300000000 ] - [ -0.0002191400000000, 0.0145604400000000, -0.0004609100000000 ] - [ -0.0000114800000000, 0.0145872800000000, -0.0004376000000000 ] - [ -0.0463586200000000, -0.0058506800000000, 0.0342391100000000 ] - [ -0.0458125600000000, -0.0059728200000000, 0.0345677900000000 ] - [ 0.0456442700000000, -0.0057857900000000, -0.0346590200000000 ] - [ 0.0457093500000000, -0.0058639600000000, -0.0346664000000000 ] - [ 0.0460905900000000, 0.0058609700000000, 0.0347611300000000 ] - [ 0.0460235300000000, 0.0057816700000000, 0.0347524300000000 ] - [ -0.0453720200000000, 0.0057974800000000, -0.0351828300000000 ] - [ -0.0459198700000000, 0.0056738600000000, -0.0348500100000000 ] - [ 0.0457856300000000, 0.0059502000000000, -0.0347226800000000 ] - [ 0.0458962400000000, 0.0057443800000000, -0.0347232000000000 ] - [ -0.0459422400000000, 0.0070455200000000, 0.0353038400000000 ] - [ -0.0458493800000000, 0.0054945800000000, 0.0347472800000000 ] - [ -0.0458014000000000, -0.0045962800000000, -0.0341168700000000 ] - [ -0.0458810700000000, -0.0061490600000000, -0.0346713000000000 ] - [ 0.0459474600000000, -0.0056969100000000, 0.0346952400000000 ] - [ 0.0458368000000000, -0.0059025800000000, 0.0346953400000000 ] - [ -0.0103636400000000, -0.0025131900000000, 0.0105731700000000 ] - [ -0.0002139900000000, -0.0152199600000000, 0.0005339100000000 ] - [ -0.0003605900000000, -0.0146349100000000, -0.0003719900000000 ] - [ -0.0000648500000000, -0.0148336400000000, -0.0004520800000000 ] - [ 0.0003585500000000, 0.0146331900000000, 0.0004143200000000 ] - [ 0.0000648000000000, 0.0144326000000000, 0.0003381900000000 ] - [ 0.0106550100000000, 0.0268946800000000, 0.0100277600000000 ] - [ 0.0002127500000000, 0.0140511800000000, -0.0002538100000000 ] - [ 0.0361371200000000, 0.0230170800000000, -0.0159470800000000 ] - [ 0.0362002800000000, 0.0233266700000000, -0.0158942300000000 ] - [ -0.0429199000000000, 0.0270066400000000, 0.0228730100000000 ] - [ -0.0360296200000000, 0.0250489400000000, 0.0158502500000000 ] - [ -0.0293564300000000, -0.0194427600000000, -0.0088499000000000 ] - [ -0.0361615700000000, -0.0213618500000000, -0.0157883200000000 ] - [ 0.0360545800000000, -0.0233923500000000, 0.0156914700000000 ] - [ 0.0359933200000000, -0.0230833000000000, 0.0157453200000000 ] - [ -0.0359991800000000, -0.0230479500000000, 0.0147906900000000 ] - [ -0.0360948800000000, -0.0230154000000000, 0.0159648600000000 ] - [ 0.0351337500000000, -0.0232821600000000, -0.0155272300000000 ] - [ 0.0362275800000000, -0.0230959800000000, -0.0158050600000000 ] - [ 0.0370573100000000, 0.0231218000000000, 0.0161148900000000 ] - [ 0.0359647900000000, 0.0233141900000000, 0.0158334000000000 ] - [ -0.0361961100000000, 0.0233556000000000, -0.0168475000000000 ] - [ -0.0360971500000000, 0.0233958100000000, -0.0156738400000000 ] - [ -0.0000178600000000, -0.0097476600000000, 0.0351184100000000 ] - [ 0.0000335700000000, -0.0095583100000000, 0.0350937900000000 ] - [ 0.0001249100000000, -0.0096701700000000, -0.0351271900000000 ] - [ -0.0000196900000000, -0.0096054000000000, -0.0350652700000000 ] - [ -0.0001248800000000, 0.0096287100000000, 0.0350678700000000 ] - [ 0.0000195200000000, 0.0096932400000000, 0.0351297400000000 ] - [ 0.0000167800000000, 0.0095513200000000, -0.0350772900000000 ] - [ -0.0000327600000000, 0.0097410400000000, -0.0351015000000000 ] - [ 0.0360017400000000, 0.0230051500000000, -0.0156514700000000 ] - [ 0.0361380300000000, 0.0234344200000000, -0.0158302600000000 ] - [ -0.0360076500000000, 0.0231485400000000, 0.0158242600000000 ] - [ -0.0360894100000000, 0.0232740500000000, 0.0158134100000000 ] - [ -0.0361821600000000, -0.0232610700000000, -0.0158142200000000 ] - [ -0.0361040800000000, -0.0231349700000000, -0.0158255500000000 ] - [ 0.0361905500000000, -0.0234047900000000, 0.0159841500000000 ] - [ 0.0360542700000000, -0.0229749200000000, 0.0158091400000000 ] - [ -0.0362612100000000, -0.0232317100000000, 0.0158343800000000 ] - [ -0.0360579900000000, -0.0231726600000000, 0.0158269700000000 ] - [ 0.0347838400000000, -0.0230109200000000, -0.0161232000000000 ] - [ 0.0361969200000000, -0.0232396600000000, -0.0157774400000000 ] - [ 0.0374037700000000, 0.0234057900000000, 0.0155214300000000 ] - [ 0.0359939700000000, 0.0231666100000000, 0.0158607600000000 ] - [ -0.0359321700000000, 0.0231781700000000, -0.0158042100000000 ] - [ -0.0361346700000000, 0.0232366400000000, -0.0158113300000000 ] - [ -0.0051077100000000, -0.0066406600000000, 0.0299372200000000 ] - [ 0.0001888000000000, -0.0079632200000000, 0.0353620000000000 ] - [ -0.0004934600000000, -0.0099167800000000, -0.0343788000000000 ] - [ -0.0000135800000000, -0.0094970700000000, -0.0351609900000000 ] - [ 0.0004978400000000, 0.0093763200000000, 0.0358219300000000 ] - [ 0.0000132300000000, 0.0098021400000000, 0.0350340800000000 ] - [ 0.0051674200000000, 0.0126911500000000, -0.0403228500000000 ] - [ -0.0001871700000000, 0.0113424700000000, -0.0348310800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0070507200000000, -0.0021934300000000, -0.0647935600000000 ] - [ -0.0071367300000000, 0.0000205900000000, -0.0000329200000000 ] - [ 0.0071366200000000, 0.0003005000000000, 0.0001867600000000 ] - [ 0.0071361000000000, -0.0000191600000000, 0.0000161100000000 ] - [ 0.0070462800000000, 0.0001057400000000, -0.0003987800000000 ] - [ 0.0072255800000000, 0.0001069300000000, -0.0004006300000000 ] - [ -0.0073401900000000, 0.0000576100000000, 0.0002144100000000 ] - [ -0.0069325200000000, 0.0000591500000000, 0.0002150700000000 ] - [ -0.0071607400000000, -0.0000199400000000, -0.0002145500000000 ] - [ -0.0071123300000000, -0.0000201100000000, -0.0002142100000000 ] - [ 0.0072943400000000, -0.0001036900000000, 0.0001131900000000 ] - [ 0.0069784100000000, -0.0001047500000000, 0.0001117200000000 ] - [ 0.0071273300000000, -0.0033121900000000, -0.0039061700000000 ] - [ 0.0071375300000000, 0.0002603200000000, -0.0005392000000000 ] - [ -0.0071362300000000, -0.0000205400000000, -0.0000580800000000 ] - [ -0.0071362800000000, -0.0000106000000000, 0.0000296100000000 ] - [ -0.0455891700000000, -0.0059956800000000, 0.0342423100000000 ] - [ -0.0458818500000000, -0.0057834400000000, 0.0346481700000000 ] - [ 0.0349572800000000, -0.0155250500000000, -0.0199085900000000 ] - [ 0.0459070300000000, -0.0056714700000000, -0.0342764200000000 ] - [ 0.0564364400000000, -0.0035729700000000, 0.0492540500000000 ] - [ 0.0458261700000000, 0.0059768100000000, 0.0351451500000000 ] - [ -0.0461453800000000, 0.0056499400000000, -0.0351764900000000 ] - [ -0.0458512900000000, 0.0058632700000000, -0.0347697100000000 ] - [ 0.0457520900000000, 0.0054082900000000, -0.0353541700000000 ] - [ 0.0459451800000000, 0.0057927600000000, -0.0353226100000000 ] - [ -0.0460948400000000, 0.0054891700000000, 0.0354343600000000 ] - [ -0.0464680000000000, 0.0062839400000000, 0.0349542000000000 ] - [ -0.0456321500000000, -0.0061584200000000, -0.0339865000000000 ] - [ -0.0452650800000000, -0.0053629100000000, -0.0344664500000000 ] - [ 0.0459787600000000, -0.0062378700000000, 0.0340626800000000 ] - [ 0.0457890200000000, -0.0058557800000000, 0.0340983100000000 ] - [ -0.0002157200000000, -0.0145080400000000, 0.0006145300000000 ] - [ 0.0000233000000000, -0.0145945900000000, 0.0005626300000000 ] - [ 0.0000546500000000, -0.0146648000000000, -0.0004276500000000 ] - [ -0.0000329700000000, -0.0145991200000000, -0.0004383900000000 ] - [ -0.0000554500000000, 0.0146023600000000, 0.0003601500000000 ] - [ 0.0000329700000000, 0.0146675800000000, 0.0003496200000000 ] - [ 0.0002165700000000, 0.0147594600000000, -0.0001725000000000 ] - [ -0.0000221500000000, 0.0146718200000000, -0.0002247900000000 ] - [ -0.0458424800000000, -0.0058583700000000, 0.0344028000000000 ] - [ -0.0458620300000000, -0.0058717300000000, 0.0346139200000000 ] - [ 0.0455459700000000, -0.0058861200000000, -0.0344987900000000 ] - [ 0.0458677100000000, -0.0057948800000000, -0.0346310300000000 ] - [ 0.0461885600000000, 0.0057609200000000, 0.0349209300000000 ] - [ 0.0458651400000000, 0.0058510800000000, 0.0347881400000000 ] - [ -0.0458858200000000, 0.0057889400000000, -0.0350200900000000 ] - [ -0.0458696100000000, 0.0057755900000000, -0.0348028300000000 ] - [ 0.0458279200000000, 0.0058238300000000, -0.0346981400000000 ] - [ 0.0458946200000000, 0.0058202400000000, -0.0347444800000000 ] - [ -0.0455024600000000, 0.0065342400000000, 0.0356962100000000 ] - [ -0.0454078200000000, 0.0054002900000000, 0.0347688300000000 ] - [ -0.0462421900000000, -0.0051092400000000, -0.0337283600000000 ] - [ -0.0463249100000000, -0.0062443400000000, -0.0346509400000000 ] - [ 0.0459049300000000, -0.0058234200000000, 0.0347191900000000 ] - [ 0.0458384600000000, -0.0058265100000000, 0.0346736300000000 ] - [ -0.0098875200000000, -0.0047570700000000, 0.0130843200000000 ] - [ 0.0003843600000000, -0.0145678700000000, 0.0010194200000000 ] - [ 0.0002738900000000, -0.0143725300000000, -0.0007200100000000 ] - [ 0.0000066200000000, -0.0145667800000000, -0.0006249300000000 ] - [ -0.0002733200000000, 0.0148946900000000, 0.0000666200000000 ] - [ -0.0000065700000000, 0.0147005400000000, 0.0001643900000000 ] - [ 0.0101568600000000, 0.0247375000000000, 0.0124234000000000 ] - [ -0.0003873400000000, 0.0147043800000000, 0.0002307900000000 ] - [ 0.0359477100000000, 0.0233107200000000, -0.0157849400000000 ] - [ 0.0360326200000000, 0.0231250700000000, -0.0156742600000000 ] - [ -0.0421389000000000, 0.0301283800000000, 0.0172509200000000 ] - [ -0.0357712800000000, 0.0218232800000000, 0.0157586000000000 ] - [ -0.0301063500000000, -0.0163413600000000, -0.0143945200000000 ] - [ -0.0364230000000000, -0.0245863200000000, -0.0158845900000000 ] - [ 0.0362458300000000, -0.0230986300000000, 0.0158523000000000 ] - [ 0.0361614300000000, -0.0232855500000000, 0.0159646400000000 ] - [ -0.0360304800000000, -0.0231499600000000, 0.0177845900000000 ] - [ -0.0361169200000000, -0.0230693900000000, 0.0158219300000000 ] - [ 0.0372855000000000, -0.0229521100000000, -0.0159718200000000 ] - [ 0.0360684100000000, -0.0233735000000000, -0.0159313700000000 ] - [ 0.0349065600000000, 0.0234529700000000, 0.0156736200000000 ] - [ 0.0361234500000000, 0.0230365900000000, 0.0157080000000000 ] - [ -0.0361631000000000, 0.0232571800000000, -0.0138536300000000 ] - [ -0.0360752200000000, 0.0233411300000000, -0.0158155100000000 ] - [ -0.0000361200000000, -0.0096130200000000, 0.0350845300000000 ] - [ -0.0000760500000000, -0.0096446500000000, 0.0350665700000000 ] - [ -0.0000863200000000, -0.0096211500000000, -0.0350882600000000 ] - [ 0.0000126800000000, -0.0096641100000000, -0.0350995100000000 ] - [ 0.0000868400000000, 0.0096774900000000, 0.0351066700000000 ] - [ -0.0000129300000000, 0.0096346800000000, 0.0350951100000000 ] - [ 0.0000349900000000, 0.0096862900000000, -0.0351117600000000 ] - [ 0.0000763100000000, 0.0096543600000000, -0.0351292500000000 ] - [ 0.0362318900000000, 0.0232007200000000, -0.0158294800000000 ] - [ 0.0360701400000000, 0.0232290300000000, -0.0156816000000000 ] - [ -0.0361053400000000, 0.0232343700000000, 0.0158065400000000 ] - [ -0.0359536900000000, 0.0231637400000000, 0.0157834300000000 ] - [ -0.0360845400000000, -0.0231751400000000, -0.0158325200000000 ] - [ -0.0362392700000000, -0.0232453800000000, -0.0158558500000000 ] - [ 0.0359597700000000, -0.0232096000000000, 0.0158051400000000 ] - [ 0.0361218000000000, -0.0231799300000000, 0.0159567900000000 ] - [ -0.0361215800000000, -0.0232202600000000, 0.0158059000000000 ] - [ -0.0360850600000000, -0.0231873600000000, 0.0158421300000000 ] - [ 0.0348009300000000, -0.0233843000000000, -0.0157611100000000 ] - [ 0.0360803600000000, -0.0231590300000000, -0.0159153800000000 ] - [ 0.0373886200000000, 0.0230290600000000, 0.0158871400000000 ] - [ 0.0361115300000000, 0.0232471500000000, 0.0157238000000000 ] - [ -0.0360722100000000, 0.0231894700000000, -0.0158324900000000 ] - [ -0.0361078400000000, 0.0232222300000000, -0.0157960100000000 ] - [ 0.0053465600000000, -0.0149796400000000, 0.0368591400000000 ] - [ -0.0002513100000000, -0.0087850800000000, 0.0352092900000000 ] - [ 0.0002534900000000, -0.0094065900000000, -0.0337247500000000 ] - [ -0.0000009100000000, -0.0096265600000000, -0.0350946200000000 ] - [ -0.0002537800000000, 0.0098892100000000, 0.0364789500000000 ] - [ 0.0000001600000000, 0.0096720800000000, 0.0350995500000000 ] - [ -0.0052952100000000, 0.0043790700000000, -0.0333573000000000 ] - [ 0.0002550400000000, 0.0105192700000000, -0.0349884000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0075552500000000, -0.0005520200000000, 0.0002794700000000 ] - [ -0.0072982300000000, 0.0000172100000000, -0.0000154000000000 ] - [ 0.0203377600000000, -0.0087871300000000, -0.0105679900000000 ] - [ 0.0078818000000000, -0.0003589800000000, 0.0000409300000000 ] - [ 0.0080326100000000, -0.0003568100000000, -0.0001137500000000 ] - [ 0.0075336700000000, -0.0000093000000000, 0.0000788900000000 ] - [ -0.0076251400000000, 0.0003148100000000, -0.0002356700000000 ] - [ -0.0075677900000000, -0.0001525300000000, -0.0006035200000000 ] - [ -0.0072710000000000, -0.0004956700000000, 0.0000207700000000 ] - [ -0.0069963000000000, 0.0000540600000000, 0.0000039300000000 ] - [ 0.0066459300000000, 0.0002250000000000, -0.0003228200000000 ] - [ 0.0067827100000000, 0.0001569700000000, 0.0000005700000000 ] - [ 0.0068166200000000, -0.0000820000000000, -0.0000384400000000 ] - [ 0.0069384500000000, 0.0000296200000000, 0.0000279800000000 ] - [ -0.0080706400000000, 0.0000674600000000, 0.0003674300000000 ] - [ -0.0074475500000000, -0.0000165600000000, 0.0004594600000000 ] - [ -0.0913606400000000, 0.0035737500000000, 0.0488729000000000 ] - [ -0.0457528800000000, -0.0057085000000000, 0.0349210600000000 ] - [ 0.0464371600000000, -0.0056319200000000, -0.0360773800000000 ] - [ 0.0459703000000000, -0.0058740700000000, -0.0348972000000000 ] - [ 0.0458763600000000, 0.0061427200000000, 0.0345137600000000 ] - [ 0.0459064900000000, 0.0056647600000000, 0.0347032400000000 ] - [ -0.0480571100000000, 0.0059876100000000, -0.0345127100000000 ] - [ -0.0471630100000000, 0.0057769700000000, -0.0348241000000000 ] - [ 0.0462773800000000, 0.0055184900000000, -0.0332547500000000 ] - [ 0.0457519200000000, 0.0058776100000000, -0.0343590200000000 ] - [ -0.0457657200000000, 0.0054382200000000, 0.0347509600000000 ] - [ -0.0460730300000000, 0.0057087500000000, 0.0346924800000000 ] - [ -0.0470161400000000, -0.0057415500000000, -0.0348147000000000 ] - [ -0.0470218000000000, -0.0063541700000000, -0.0353832500000000 ] - [ 0.0463621900000000, -0.0046484100000000, 0.0352177200000000 ] - [ 0.0463633200000000, -0.0068656800000000, 0.0347914000000000 ] - [ -0.0003174000000000, -0.0149276300000000, 0.0002594300000000 ] - [ -0.0004411000000000, -0.0143220700000000, 0.0003899100000000 ] - [ 0.0024612000000000, -0.0140846400000000, -0.0031496700000000 ] - [ -0.0004276400000000, -0.0147564900000000, -0.0006646600000000 ] - [ 0.0032934500000000, 0.0118035800000000, -0.0000866300000000 ] - [ 0.0003455500000000, 0.0154639400000000, -0.0000243100000000 ] - [ 0.0003699700000000, 0.0152832700000000, 0.0001243500000000 ] - [ -0.0002845900000000, 0.0146362800000000, -0.0003042000000000 ] - [ -0.0452195600000000, -0.0060317800000000, 0.0346118400000000 ] - [ -0.0452191300000000, -0.0059403800000000, 0.0346090500000000 ] - [ 0.0459144000000000, -0.0059144300000000, -0.0344269500000000 ] - [ 0.0459142600000000, -0.0056197400000000, -0.0346464200000000 ] - [ 0.0465568700000000, 0.0058634500000000, 0.0345616000000000 ] - [ 0.0458951900000000, 0.0056957500000000, 0.0346560900000000 ] - [ -0.0449191200000000, 0.0059703100000000, -0.0346271500000000 ] - [ -0.0454065400000000, 0.0057620500000000, -0.0346754900000000 ] - [ 0.0466970300000000, 0.0053692500000000, -0.0352979000000000 ] - [ 0.0460615000000000, 0.0059664800000000, -0.0348280500000000 ] - [ -0.0454462900000000, 0.0058848800000000, 0.0345718500000000 ] - [ -0.0455575400000000, 0.0058527600000000, 0.0346606400000000 ] - [ -0.0452793300000000, -0.0058224500000000, -0.0346968500000000 ] - [ -0.0455529900000000, -0.0058573400000000, -0.0346584800000000 ] - [ 0.0480027500000000, -0.0065304100000000, 0.0345530500000000 ] - [ 0.0465561600000000, -0.0059826500000000, 0.0348230300000000 ] - [ 0.0006199100000000, -0.0145643000000000, 0.0003028100000000 ] - [ 0.0001810900000000, -0.0146422400000000, 0.0003928400000000 ] - [ 0.0003267900000000, -0.0146179800000000, -0.0003058800000000 ] - [ 0.0003820900000000, -0.0147761500000000, -0.0002212000000000 ] - [ 0.0013826300000000, 0.0141709200000000, 0.0008410500000000 ] - [ 0.0006999000000000, 0.0146551100000000, 0.0005305500000000 ] - [ 0.0003451400000000, 0.0147616500000000, -0.0003770100000000 ] - [ 0.0002299100000000, 0.0145557500000000, -0.0004577700000000 ] - [ 0.0370059500000000, 0.0229677200000000, -0.0159681100000000 ] - [ 0.0369802800000000, 0.0229927000000000, -0.0163812800000000 ] - [ -0.0360985100000000, 0.0228204000000000, 0.0162100700000000 ] - [ -0.0361653500000000, 0.0235623700000000, 0.0162052700000000 ] - [ -0.0360197000000000, -0.0231206500000000, -0.0159153400000000 ] - [ -0.0359583900000000, -0.0232219300000000, -0.0158434200000000 ] - [ 0.0378129000000000, -0.0232065700000000, 0.0158633200000000 ] - [ 0.0364484200000000, -0.0232043400000000, 0.0156860500000000 ] - [ -0.0359331600000000, -0.0237980600000000, 0.0152187900000000 ] - [ -0.0357828200000000, -0.0229705700000000, 0.0155529400000000 ] - [ 0.0364170000000000, -0.0232229300000000, -0.0157849000000000 ] - [ 0.0363729100000000, -0.0230243500000000, -0.0156311600000000 ] - [ 0.0367958200000000, 0.0233888500000000, 0.0151798600000000 ] - [ 0.0363257000000000, 0.0234354000000000, 0.0159674500000000 ] - [ -0.0259285200000000, 0.0232800000000000, -0.0163321100000000 ] - [ -0.0361442300000000, 0.0231927700000000, -0.0157490800000000 ] - [ -0.0000827600000000, -0.0090451900000000, 0.0339879400000000 ] - [ 0.0004342500000000, -0.0098501000000000, 0.0348375200000000 ] - [ 0.0125125800000000, -0.0064367800000000, -0.0338573500000000 ] - [ 0.0001861700000000, -0.0091253500000000, -0.0352211400000000 ] - [ 0.0002845500000000, 0.0103998100000000, 0.0360991500000000 ] - [ 0.0002757800000000, 0.0087348000000000, 0.0353993400000000 ] - [ 0.0001434100000000, 0.0096569200000000, -0.0345027100000000 ] - [ 0.0001838500000000, 0.0096388600000000, -0.0349814100000000 ] - [ 0.0351927100000000, 0.0231008100000000, -0.0158988400000000 ] - [ 0.0356869500000000, 0.0233204800000000, -0.0158772700000000 ] - [ -0.0365756500000000, 0.0232376100000000, 0.0155690600000000 ] - [ -0.0362053200000000, 0.0231991100000000, 0.0156524700000000 ] - [ -0.0362000100000000, -0.0230349000000000, -0.0155425400000000 ] - [ -0.0362657200000000, -0.0233434900000000, -0.0157813000000000 ] - [ 0.0355223500000000, -0.0232346800000000, 0.0158941700000000 ] - [ 0.0357236900000000, -0.0231508000000000, 0.0157749900000000 ] - [ -0.0372549600000000, -0.0235447600000000, 0.0160194200000000 ] - [ -0.0363144100000000, -0.0229351600000000, 0.0159871000000000 ] - [ 0.0355750300000000, -0.0232359000000000, -0.0158456800000000 ] - [ 0.0358917700000000, -0.0231974600000000, -0.0157953300000000 ] - [ 0.0357802100000000, 0.0232138600000000, 0.0157399100000000 ] - [ 0.0358249200000000, 0.0231875900000000, 0.0158436400000000 ] - [ -0.0370547400000000, 0.0234942700000000, -0.0160722700000000 ] - [ -0.0366991200000000, 0.0229177200000000, -0.0158689000000000 ] - [ -0.0005397600000000, -0.0095908500000000, 0.0351986500000000 ] - [ -0.0001777600000000, -0.0096920200000000, 0.0351626700000000 ] - [ -0.0006209000000000, -0.0097223600000000, -0.0350634800000000 ] - [ -0.0003374700000000, -0.0095632900000000, -0.0350503300000000 ] - [ -0.0004369200000000, 0.0094877000000000, 0.0350174300000000 ] - [ -0.0001746600000000, 0.0096995600000000, 0.0349948500000000 ] - [ -0.0002082300000000, 0.0095605300000000, -0.0350637900000000 ] - [ -0.0002351900000000, 0.0097592100000000, -0.0351960900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0067189000000000, 0.0005466800000000, -0.0002768700000000 ] - [ -0.0069739400000000, -0.0000172300000000, 0.0000150900000000 ] - [ -0.0062809400000000, 0.0090702700000000, 0.0109105800000000 ] - [ 0.0063844800000000, 0.0003579800000000, -0.0000395500000000 ] - [ 0.0062358500000000, 0.0003521000000000, 0.0001123500000000 ] - [ 0.0067320400000000, 0.0000096800000000, -0.0000773000000000 ] - [ -0.0066504700000000, -0.0003082200000000, 0.0002276300000000 ] - [ -0.0067055400000000, 0.0001520100000000, 0.0005996900000000 ] - [ -0.0070068600000000, 0.0004915300000000, -0.0000226600000000 ] - [ -0.0072784300000000, -0.0000534800000000, -0.0000032500000000 ] - [ 0.0076241000000000, -0.0002211900000000, 0.0003202400000000 ] - [ 0.0074879900000000, -0.0001567800000000, -0.0000016900000000 ] - [ 0.0074535900000000, 0.0000808300000000, 0.0000384000000000 ] - [ 0.0073332800000000, -0.0000293200000000, -0.0000278300000000 ] - [ -0.0062018400000000, -0.0000741300000000, -0.0003729800000000 ] - [ -0.0068289300000000, 0.0000153800000000, -0.0004577100000000 ] - [ 0.0000218800000000, -0.0153635000000000, 0.0202996900000000 ] - [ -0.0459554800000000, -0.0059367000000000, 0.0344902400000000 ] - [ 0.0452941700000000, -0.0060126100000000, -0.0333495000000000 ] - [ 0.0457606300000000, -0.0057738800000000, -0.0345235700000000 ] - [ 0.0458525200000000, 0.0055076700000000, 0.0349018500000000 ] - [ 0.0458234700000000, 0.0059804800000000, 0.0347156300000000 ] - [ -0.0436842600000000, 0.0056373000000000, -0.0349321000000000 ] - [ -0.0445748500000000, 0.0058732100000000, -0.0346012500000000 ] - [ 0.0454512800000000, 0.0061277900000000, -0.0361524300000000 ] - [ 0.0459763100000000, 0.0057709400000000, -0.0350562900000000 ] - [ -0.0459412300000000, 0.0062089400000000, 0.0346620100000000 ] - [ -0.0456578800000000, 0.0059319200000000, 0.0347207800000000 ] - [ -0.0447187400000000, -0.0059102400000000, -0.0346004000000000 ] - [ -0.0447244200000000, -0.0052917400000000, -0.0340345400000000 ] - [ 0.0453677100000000, -0.0069951300000000, 0.0342051000000000 ] - [ 0.0453687300000000, -0.0047899100000000, 0.0346297000000000 ] - [ 0.0003213400000000, -0.0143398000000000, 0.0005280200000000 ] - [ 0.0004424500000000, -0.0149432500000000, 0.0003972500000000 ] - [ -0.0024713100000000, -0.0151839500000000, 0.0023820800000000 ] - [ 0.0004310900000000, -0.0145119400000000, -0.0001232600000000 ] - [ -0.0033038100000000, 0.0174831600000000, 0.0008759600000000 ] - [ -0.0003348900000000, 0.0138063700000000, 0.0008127000000000 ] - [ -0.0003574500000000, 0.0139839700000000, -0.0009091900000000 ] - [ 0.0002860600000000, 0.0146299100000000, -0.0004846800000000 ] - [ -0.0465103800000000, -0.0056145700000000, 0.0348069100000000 ] - [ -0.0465098200000000, -0.0057089900000000, 0.0348083300000000 ] - [ 0.0458218300000000, -0.0057326400000000, -0.0349927700000000 ] - [ 0.0458216000000000, -0.0060269600000000, -0.0347737700000000 ] - [ 0.0451793200000000, 0.0057844600000000, 0.0348608300000000 ] - [ 0.0458408300000000, 0.0059515800000000, 0.0347631400000000 ] - [ -0.0468076600000000, 0.0056768100000000, -0.0347874300000000 ] - [ -0.0463237900000000, 0.0058844800000000, -0.0347426500000000 ] - [ 0.0450416800000000, 0.0062783900000000, -0.0341214000000000 ] - [ 0.0456749500000000, 0.0056796800000000, -0.0345913800000000 ] - [ -0.0462846800000000, 0.0057635300000000, 0.0348468500000000 ] - [ -0.0461741900000000, 0.0057940400000000, 0.0347582600000000 ] - [ -0.0464491100000000, -0.0058244300000000, -0.0347226400000000 ] - [ -0.0461780200000000, -0.0057901300000000, -0.0347609800000000 ] - [ 0.0437311300000000, -0.0051087100000000, 0.0348722500000000 ] - [ 0.0451791400000000, -0.0056621600000000, 0.0345961100000000 ] - [ -0.0006145100000000, -0.0147028200000000, 0.0004820700000000 ] - [ -0.0001810000000000, -0.0146245200000000, 0.0003951100000000 ] - [ -0.0003268000000000, -0.0146483000000000, -0.0004811200000000 ] - [ -0.0003814900000000, -0.0144918800000000, -0.0005647900000000 ] - [ -0.0013728100000000, 0.0150915000000000, -0.0000483500000000 ] - [ -0.0006958700000000, 0.0146132700000000, 0.0002587900000000 ] - [ -0.0003438500000000, 0.0145065300000000, -0.0004109200000000 ] - [ -0.0002296500000000, 0.0147102300000000, -0.0003308600000000 ] - [ 0.0351734700000000, 0.0234281000000000, -0.0156656400000000 ] - [ 0.0352013800000000, 0.0234222700000000, -0.0152503200000000 ] - [ -0.0360914200000000, 0.0235837100000000, 0.0154310600000000 ] - [ -0.0360247900000000, 0.0228535100000000, 0.0154379100000000 ] - [ -0.0361723100000000, -0.0232860900000000, -0.0157215400000000 ] - [ -0.0362292700000000, -0.0231872800000000, -0.0157944900000000 ] - [ 0.0343617400000000, -0.0231938900000000, 0.0157598000000000 ] - [ 0.0357476900000000, -0.0231951700000000, 0.0159520500000000 ] - [ -0.0362500400000000, -0.0226167500000000, 0.0164113300000000 ] - [ -0.0364031700000000, -0.0234367300000000, 0.0160822200000000 ] - [ 0.0357802200000000, -0.0231847000000000, -0.0158429500000000 ] - [ 0.0358211300000000, -0.0233787000000000, -0.0160020200000000 ] - [ 0.0353844800000000, 0.0230207900000000, 0.0164669900000000 ] - [ 0.0358690700000000, 0.0229731100000000, 0.0156730300000000 ] - [ -0.0458439700000000, 0.0231211400000000, -0.0153402300000000 ] - [ -0.0360488400000000, 0.0232154300000000, -0.0158885800000000 ] - [ 0.0000795200000000, -0.0102501300000000, 0.0362038200000000 ] - [ -0.0004349100000000, -0.0094483300000000, 0.0353555700000000 ] - [ -0.0130497600000000, -0.0130020500000000, -0.0363954000000000 ] - [ -0.0001897200000000, -0.0101725000000000, -0.0349736800000000 ] - [ -0.0002964100000000, 0.0088994200000000, 0.0340963200000000 ] - [ -0.0002806000000000, 0.0105634500000000, 0.0347932000000000 ] - [ -0.0001489500000000, 0.0096416800000000, -0.0356918400000000 ] - [ -0.0001874700000000, 0.0096597700000000, -0.0352118500000000 ] - [ 0.0369955600000000, 0.0233068600000000, -0.0157377000000000 ] - [ 0.0365025700000000, 0.0230884400000000, -0.0157599500000000 ] - [ -0.0356194400000000, 0.0231711700000000, 0.0160692700000000 ] - [ -0.0359885300000000, 0.0232094600000000, 0.0159852000000000 ] - [ -0.0359939300000000, -0.0233742500000000, -0.0160945500000000 ] - [ -0.0359287700000000, -0.0230655000000000, -0.0158566600000000 ] - [ 0.0366675700000000, -0.0231751600000000, 0.0157430100000000 ] - [ 0.0364650300000000, -0.0232566700000000, 0.0158618900000000 ] - [ -0.0349386000000000, -0.0228644200000000, 0.0156150100000000 ] - [ -0.0358799200000000, -0.0234731000000000, 0.0156498100000000 ] - [ 0.0366127400000000, -0.0231724100000000, -0.0157929900000000 ] - [ 0.0362980100000000, -0.0232111500000000, -0.0158425300000000 ] - [ 0.0364092400000000, 0.0231945200000000, 0.0158980800000000 ] - [ 0.0363649100000000, 0.0232215600000000, 0.0157944400000000 ] - [ -0.0351399200000000, 0.0229135100000000, -0.0155661900000000 ] - [ -0.0354916600000000, 0.0234930500000000, -0.0157687000000000 ] - [ 0.0005337200000000, -0.0097058700000000, 0.0349968600000000 ] - [ 0.0001776300000000, -0.0096067500000000, 0.0350316800000000 ] - [ 0.0006148300000000, -0.0095785300000000, -0.0351289500000000 ] - [ 0.0003351800000000, -0.0097335300000000, -0.0351427300000000 ] - [ 0.0004346300000000, 0.0098087400000000, 0.0351742300000000 ] - [ 0.0001744400000000, 0.0095988900000000, 0.0351976500000000 ] - [ 0.0002076200000000, 0.0097365900000000, -0.0351297100000000 ] - [ 0.0002343800000000, 0.0095409400000000, -0.0349987500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0070860100000000, 0.0003243300000000, -0.0001737300000000 ] - [ -0.0071233400000000, -0.0001011500000000, 0.0000399300000000 ] - [ -0.0013125300000000, 0.0121329500000000, 0.0096848000000000 ] - [ 0.0069905700000000, -0.0006434600000000, -0.0001562000000000 ] - [ 0.0065617400000000, 0.0002178500000000, -0.0004127600000000 ] - [ 0.0077230700000000, -0.0003480600000000, -0.0000326100000000 ] - [ -0.0067954400000000, 0.0002844400000000, 0.0003333100000000 ] - [ -0.0072701600000000, -0.0002950200000000, -0.0004587000000000 ] - [ -0.0072552100000000, -0.0000290200000000, -0.0000345900000000 ] - [ -0.0070257100000000, -0.0001491100000000, -0.0000478200000000 ] - [ 0.0072342100000000, 0.0000353100000000, 0.0000625000000000 ] - [ 0.0070452300000000, -0.0000411800000000, -0.0000283800000000 ] - [ 0.0071586100000000, 0.0001269800000000, 0.0000003900000000 ] - [ 0.0071751800000000, -0.0000798600000000, -0.0000035000000000 ] - [ -0.0066168300000000, 0.0012286100000000, -0.0007175000000000 ] - [ -0.0075045500000000, -0.0003264100000000, 0.0004202300000000 ] - [ -0.0362918700000000, -0.0404113100000000, 0.0218067300000000 ] - [ -0.0457593500000000, -0.0020827500000000, 0.0345751200000000 ] - [ 0.0456741600000000, -0.0064099900000000, -0.0345129600000000 ] - [ 0.0459168900000000, -0.0056219300000000, -0.0347157400000000 ] - [ 0.0461846800000000, 0.0056717400000000, 0.0348406200000000 ] - [ 0.0457095700000000, 0.0060243100000000, 0.0347195100000000 ] - [ -0.0460400700000000, 0.0081798900000000, -0.0311670900000000 ] - [ -0.0458182800000000, 0.0075951200000000, -0.0357010000000000 ] - [ 0.0455598700000000, 0.0051706000000000, -0.0351567200000000 ] - [ 0.0459214500000000, 0.0060577400000000, -0.0346997500000000 ] - [ -0.0454741300000000, 0.0072110700000000, 0.0347627600000000 ] - [ -0.0457549800000000, 0.0076763800000000, 0.0345774100000000 ] - [ -0.0463945300000000, -0.0047486600000000, -0.0356268200000000 ] - [ -0.0457837100000000, -0.0047510700000000, -0.0336949900000000 ] - [ 0.0469030600000000, -0.0052887000000000, 0.0350208000000000 ] - [ 0.0446964800000000, -0.0052859500000000, 0.0344429700000000 ] - [ -0.0004561100000000, -0.0145888700000000, 0.0003084800000000 ] - [ 0.0001321000000000, -0.0146165600000000, 0.0004264100000000 ] - [ 0.0000056000000000, -0.0162388500000000, -0.0000954900000000 ] - [ 0.0000094700000000, -0.0142433200000000, -0.0004975400000000 ] - [ -0.0035566300000000, 0.0156322800000000, 0.0009971000000000 ] - [ 0.0009469800000000, 0.0154434300000000, 0.0000866700000000 ] - [ 0.0004719300000000, 0.0140073600000000, -0.0003112900000000 ] - [ -0.0000327900000000, 0.0148143100000000, -0.0003399500000000 ] - [ -0.0459813500000000, -0.0057489900000000, 0.0347601600000000 ] - [ -0.0460743200000000, -0.0057484900000000, 0.0347531800000000 ] - [ 0.0456630000000000, -0.0058661700000000, -0.0347933700000000 ] - [ 0.0459571700000000, -0.0058646800000000, -0.0346303100000000 ] - [ 0.0459088400000000, 0.0056715700000000, 0.0347794700000000 ] - [ 0.0457386500000000, 0.0059149200000000, 0.0346352500000000 ] - [ -0.0460118600000000, 0.0056578700000000, -0.0347735900000000 ] - [ -0.0458051700000000, 0.0058707000000000, -0.0346743000000000 ] - [ 0.0454128100000000, 0.0055052300000000, -0.0343149100000000 ] - [ 0.0460083600000000, 0.0058468200000000, -0.0348432000000000 ] - [ -0.0459273200000000, 0.0057479300000000, 0.0347582200000000 ] - [ -0.0458955400000000, 0.0058686000000000, 0.0346941900000000 ] - [ -0.0458651000000000, -0.0059494300000000, -0.0346691400000000 ] - [ -0.0458999800000000, -0.0057762300000000, -0.0347276200000000 ] - [ 0.0465797100000000, -0.0061279900000000, 0.0344002100000000 ] - [ 0.0460244500000000, -0.0051932400000000, 0.0347316200000000 ] - [ -0.0001218000000000, -0.0147097200000000, 0.0004113000000000 ] - [ -0.0000184800000000, -0.0145404700000000, 0.0004325400000000 ] - [ 0.0001469800000000, -0.0147090900000000, -0.0002757100000000 ] - [ -0.0001851000000000, -0.0146218300000000, -0.0005527100000000 ] - [ -0.0001469700000000, 0.0147026500000000, 0.0002993600000000 ] - [ 0.0003227600000000, 0.0151193400000000, 0.0003256900000000 ] - [ 0.0000287600000000, 0.0145054900000000, -0.0004064500000000 ] - [ -0.0000873200000000, 0.0147118500000000, -0.0003569400000000 ] - [ 0.0367492600000000, 0.0289248600000000, -0.0158468200000000 ] - [ 0.0347037300000000, 0.0294152900000000, -0.0145938700000000 ] - [ -0.0364009100000000, 0.0231545300000000, 0.0160780900000000 ] - [ -0.0356429400000000, 0.0230487700000000, 0.0155012000000000 ] - [ -0.0361471200000000, -0.0230714700000000, -0.0157643400000000 ] - [ -0.0363729400000000, -0.0233247300000000, -0.0158543000000000 ] - [ 0.0357781300000000, -0.0227527700000000, 0.0156939500000000 ] - [ 0.0359911600000000, -0.0249161300000000, 0.0160972400000000 ] - [ -0.0369785900000000, -0.0230197900000000, 0.0154813400000000 ] - [ -0.0358099400000000, -0.0234074000000000, 0.0160789600000000 ] - [ 0.0358189300000000, -0.0236147200000000, -0.0163462400000000 ] - [ 0.0361351500000000, -0.0239643600000000, -0.0158340100000000 ] - [ 0.0359312300000000, 0.0229547200000000, 0.0159495100000000 ] - [ 0.0360796300000000, 0.0220487200000000, 0.0157003200000000 ] - [ -0.0361699400000000, 0.0239592600000000, -0.0156321900000000 ] - [ -0.0360159500000000, 0.0224398000000000, -0.0157780300000000 ] - [ 0.0006026700000000, -0.0096375200000000, 0.0359360600000000 ] - [ -0.0003843600000000, -0.0098980600000000, 0.0349516200000000 ] - [ 0.0017044300000000, -0.0078525200000000, -0.0348488100000000 ] - [ -0.0000749200000000, -0.0105634000000000, -0.0350612900000000 ] - [ 0.0010236600000000, 0.0091494000000000, 0.0344487700000000 ] - [ -0.0003469800000000, 0.0097530700000000, 0.0351521000000000 ] - [ 0.0000612300000000, 0.0099875900000000, -0.0352823400000000 ] - [ 0.0002093800000000, 0.0094041000000000, -0.0349572300000000 ] - [ 0.0361222700000000, 0.0231735200000000, -0.0158649000000000 ] - [ 0.0359992400000000, 0.0230479000000000, -0.0158218400000000 ] - [ -0.0362075700000000, 0.0233590500000000, 0.0157631000000000 ] - [ -0.0360284000000000, 0.0231153100000000, 0.0157453600000000 ] - [ -0.0359808900000000, -0.0231023500000000, -0.0158773300000000 ] - [ -0.0361185700000000, -0.0232450300000000, -0.0158012100000000 ] - [ 0.0361491400000000, -0.0231233500000000, 0.0158352200000000 ] - [ 0.0361096100000000, -0.0232658100000000, 0.0158285400000000 ] - [ -0.0359647700000000, -0.0230133400000000, 0.0159536100000000 ] - [ -0.0361510200000000, -0.0233725100000000, 0.0159597700000000 ] - [ 0.0361419000000000, -0.0231578200000000, -0.0157563600000000 ] - [ 0.0361624800000000, -0.0232483400000000, -0.0158237300000000 ] - [ 0.0361851300000000, 0.0232190500000000, 0.0158284100000000 ] - [ 0.0361016800000000, 0.0232175000000000, 0.0157904700000000 ] - [ -0.0353245400000000, 0.0232192700000000, -0.0157223400000000 ] - [ -0.0362415800000000, 0.0231401500000000, -0.0158508500000000 ] - [ 0.0000896700000000, -0.0095767200000000, 0.0350825800000000 ] - [ -0.0000316300000000, -0.0096943300000000, 0.0352209300000000 ] - [ -0.0002168700000000, -0.0095222100000000, -0.0350037200000000 ] - [ 0.0002595600000000, -0.0098306100000000, -0.0351133200000000 ] - [ 0.0000604100000000, 0.0098207600000000, 0.0350764400000000 ] - [ -0.0000072000000000, 0.0095256200000000, 0.0349966300000000 ] - [ -0.0000318700000000, 0.0096550600000000, -0.0351619500000000 ] - [ 0.0000400000000000, 0.0096418400000000, -0.0350367300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0071866100000000, -0.0003207700000000, 0.0001722300000000 ] - [ -0.0071498000000000, 0.0001009200000000, -0.0000400000000000 ] - [ 0.0153329000000000, -0.0119792500000000, -0.0094120700000000 ] - [ 0.0072898400000000, 0.0006499600000000, 0.0001495900000000 ] - [ 0.0077143700000000, -0.0002244800000000, 0.0004171700000000 ] - [ 0.0065466700000000, 0.0003492000000000, 0.0000296100000000 ] - [ -0.0074801000000000, -0.0002898300000000, -0.0003373700000000 ] - [ -0.0070021700000000, 0.0002964300000000, 0.0004621700000000 ] - [ -0.0070183500000000, 0.0000236100000000, 0.0000348700000000 ] - [ -0.0072463700000000, 0.0001495800000000, 0.0000482100000000 ] - [ 0.0070380600000000, -0.0000383100000000, -0.0000623400000000 ] - [ 0.0072268800000000, 0.0000406700000000, 0.0000280800000000 ] - [ 0.0071133100000000, -0.0001259300000000, -0.0000001800000000 ] - [ 0.0070967200000000, 0.0000797500000000, 0.0000035400000000 ] - [ -0.0076564700000000, -0.0012201900000000, 0.0007082600000000 ] - [ -0.0067653100000000, 0.0003268200000000, -0.0004236900000000 ] - [ -0.0552276700000000, 0.0286002500000000, 0.0473613100000000 ] - [ -0.0459873500000000, -0.0095726200000000, 0.0348533600000000 ] - [ 0.0460544400000000, -0.0052329800000000, -0.0348988700000000 ] - [ 0.0458164300000000, -0.0060254600000000, -0.0347026400000000 ] - [ 0.0455491900000000, 0.0059748800000000, 0.0345786100000000 ] - [ 0.0460250500000000, 0.0056231500000000, 0.0346991400000000 ] - [ -0.0456897100000000, 0.0034712800000000, -0.0382227200000000 ] - [ -0.0459145700000000, 0.0040507400000000, -0.0337030400000000 ] - [ 0.0461689300000000, 0.0064834500000000, -0.0342655800000000 ] - [ 0.0458143900000000, 0.0055883300000000, -0.0347197500000000 ] - [ -0.0462448800000000, 0.0044326000000000, 0.0346514300000000 ] - [ -0.0459780800000000, 0.0039711900000000, 0.0348397400000000 ] - [ -0.0453319300000000, -0.0069025600000000, -0.0337841000000000 ] - [ -0.0459522600000000, -0.0069051200000000, -0.0357265100000000 ] - [ 0.0448270000000000, -0.0063654200000000, 0.0343927400000000 ] - [ 0.0470428300000000, -0.0063627700000000, 0.0349793400000000 ] - [ 0.0004554400000000, -0.0146803200000000, 0.0004774300000000 ] - [ -0.0001345700000000, -0.0146457900000000, 0.0003624100000000 ] - [ 0.0000185800000000, -0.0130256800000000, -0.0007104600000000 ] - [ -0.0000096000000000, -0.0150261700000000, -0.0002898600000000 ] - [ 0.0035296200000000, 0.0136338100000000, -0.0002046400000000 ] - [ -0.0009553300000000, 0.0138286200000000, 0.0007032200000000 ] - [ -0.0004657600000000, 0.0152660200000000, -0.0004747700000000 ] - [ 0.0000327000000000, 0.0144503200000000, -0.0004493600000000 ] - [ -0.0457497100000000, -0.0058985200000000, 0.0346582600000000 ] - [ -0.0456570000000000, -0.0058979200000000, 0.0346660600000000 ] - [ 0.0460696300000000, -0.0057822200000000, -0.0346264400000000 ] - [ 0.0457749200000000, -0.0057806900000000, -0.0347904700000000 ] - [ 0.0458295600000000, 0.0059766800000000, 0.0346357100000000 ] - [ 0.0459940900000000, 0.0057322300000000, 0.0347829400000000 ] - [ -0.0457182500000000, 0.0059904500000000, -0.0346467400000000 ] - [ -0.0459275700000000, 0.0057755800000000, -0.0347445300000000 ] - [ 0.0463217300000000, 0.0061362100000000, -0.0351020200000000 ] - [ 0.0457213900000000, 0.0058016500000000, -0.0345735800000000 ] - [ -0.0458057800000000, 0.0058987100000000, 0.0346607900000000 ] - [ -0.0458367800000000, 0.0057793400000000, 0.0347244200000000 ] - [ -0.0458669700000000, -0.0056978500000000, -0.0347500600000000 ] - [ -0.0458325200000000, -0.0058705900000000, -0.0346914400000000 ] - [ 0.0451577700000000, -0.0055249200000000, 0.0350164500000000 ] - [ 0.0457035500000000, -0.0064554500000000, 0.0346857200000000 ] - [ 0.0001216000000000, -0.0145583100000000, 0.0003763200000000 ] - [ 0.0000195000000000, -0.0147267000000000, 0.0003547600000000 ] - [ -0.0001466600000000, -0.0145585900000000, -0.0005119900000000 ] - [ 0.0001861600000000, -0.0146434200000000, -0.0002347300000000 ] - [ 0.0001448800000000, 0.0145681100000000, 0.0004860900000000 ] - [ -0.0003227300000000, 0.0141459800000000, 0.0004623800000000 ] - [ -0.0000282600000000, 0.0147605700000000, -0.0003815100000000 ] - [ 0.0000881400000000, 0.0145553800000000, -0.0004305600000000 ] - [ 0.0354757400000000, 0.0178448600000000, -0.0158030700000000 ] - [ 0.0375454200000000, 0.0166358100000000, -0.0170815700000000 ] - [ -0.0357893300000000, 0.0232573300000000, 0.0155580000000000 ] - [ -0.0365547000000000, 0.0233617100000000, 0.0161413100000000 ] - [ -0.0360478200000000, -0.0233382700000000, -0.0158746400000000 ] - [ -0.0358206100000000, -0.0230845000000000, -0.0157851100000000 ] - [ 0.0364024600000000, -0.0236487800000000, 0.0159412300000000 ] - [ 0.0361983600000000, -0.0214944200000000, 0.0155328400000000 ] - [ -0.0352168300000000, -0.0233873500000000, 0.0161580100000000 ] - [ -0.0363870200000000, -0.0230026900000000, 0.0155570900000000 ] - [ 0.0363725700000000, -0.0227948300000000, -0.0152908600000000 ] - [ 0.0360569300000000, -0.0224414200000000, -0.0158036800000000 ] - [ 0.0362535500000000, 0.0234455200000000, 0.0156977400000000 ] - [ 0.0361119000000000, 0.0243662800000000, 0.0159381600000000 ] - [ -0.0360414000000000, 0.0224336100000000, -0.0160072100000000 ] - [ -0.0361793300000000, 0.0239754000000000, -0.0158599700000000 ] - [ -0.0006036500000000, -0.0096575300000000, 0.0342587400000000 ] - [ 0.0003893600000000, -0.0094014400000000, 0.0352451900000000 ] - [ -0.0017066000000000, -0.0114251300000000, -0.0353420300000000 ] - [ 0.0000798700000000, -0.0087340200000000, -0.0351308200000000 ] - [ -0.0010231200000000, 0.0101542900000000, 0.0357473800000000 ] - [ 0.0003531800000000, 0.0095369600000000, 0.0350362100000000 ] - [ -0.0000663100000000, 0.0093123000000000, -0.0349047700000000 ] - [ -0.0002082400000000, 0.0098949100000000, -0.0352383400000000 ] - [ 0.0360682000000000, 0.0232362000000000, -0.0157710700000000 ] - [ 0.0361933400000000, 0.0233613100000000, -0.0158158400000000 ] - [ -0.0359856500000000, 0.0230501000000000, 0.0158767000000000 ] - [ -0.0361638200000000, 0.0232934400000000, 0.0158940900000000 ] - [ -0.0362103600000000, -0.0233051000000000, -0.0157596400000000 ] - [ -0.0360738900000000, -0.0231657000000000, -0.0158374300000000 ] - [ 0.0360417300000000, -0.0232841000000000, 0.0158021500000000 ] - [ 0.0360829500000000, -0.0231441400000000, 0.0158092200000000 ] - [ -0.0362343100000000, -0.0233981300000000, 0.0156843500000000 ] - [ -0.0360398100000000, -0.0230348600000000, 0.0156771100000000 ] - [ 0.0360481200000000, -0.0232519500000000, -0.0158809600000000 ] - [ 0.0360292600000000, -0.0231599800000000, -0.0158144700000000 ] - [ 0.0360068900000000, 0.0231905800000000, 0.0158103000000000 ] - [ 0.0360897900000000, 0.0231906400000000, 0.0158475300000000 ] - [ -0.0368673900000000, 0.0231920200000000, -0.0159162600000000 ] - [ -0.0359474500000000, 0.0232676700000000, -0.0157864500000000 ] - [ -0.0000890800000000, -0.0097223400000000, 0.0351113800000000 ] - [ 0.0000312800000000, -0.0096039300000000, 0.0349727700000000 ] - [ 0.0002160400000000, -0.0097768100000000, -0.0351898800000000 ] - [ -0.0002629500000000, -0.0094677100000000, -0.0350813200000000 ] - [ -0.0000611000000000, 0.0094778700000000, 0.0351181200000000 ] - [ 0.0000066100000000, 0.0097727600000000, 0.0351986700000000 ] - [ 0.0000308000000000, 0.0096440300000000, -0.0350324100000000 ] - [ -0.0000407100000000, 0.0096558800000000, -0.0351568800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0068868500000000, 0.0005726300000000, -0.0004663900000000 ] - [ -0.0071467200000000, 0.0000173600000000, -0.0000607500000000 ] - [ -0.0033294000000000, 0.0099151800000000, 0.0148197000000000 ] - [ 0.0073266700000000, 0.0004055400000000, 0.0004360600000000 ] - [ 0.0072057100000000, 0.0001872800000000, -0.0006440100000000 ] - [ 0.0065667500000000, 0.0001365400000000, -0.0006122300000000 ] - [ -0.0073473200000000, 0.0004448600000000, 0.0007243400000000 ] - [ -0.0070549300000000, 0.0000847800000000, 0.0002458800000000 ] - [ -0.0076416700000000, -0.0004705100000000, -0.0003084100000000 ] - [ -0.0071517100000000, -0.0001412000000000, -0.0000942300000000 ] - [ 0.0071764600000000, -0.0000519400000000, 0.0002116100000000 ] - [ 0.0071775800000000, -0.0000432700000000, 0.0000800400000000 ] - [ 0.0072114400000000, -0.0000137000000000, 0.0000102500000000 ] - [ 0.0071905000000000, -0.0000142000000000, -0.0000350700000000 ] - [ -0.0066728200000000, -0.0005992800000000, 0.0009883400000000 ] - [ -0.0070443300000000, -0.0000380800000000, 0.0000612600000000 ] - [ -0.0314273600000000, -0.0187314200000000, -0.0035728400000000 ] - [ -0.0456447900000000, -0.0059599800000000, 0.0357567300000000 ] - [ 0.0445070900000000, -0.0060158400000000, -0.0337846800000000 ] - [ 0.0456807200000000, -0.0058170900000000, -0.0345460400000000 ] - [ 0.0460616200000000, 0.0056932900000000, 0.0351118900000000 ] - [ 0.0458736100000000, 0.0058136800000000, 0.0349728200000000 ] - [ -0.0460769400000000, 0.0093664300000000, -0.0306865700000000 ] - [ -0.0457550800000000, 0.0048270500000000, -0.0334257400000000 ] - [ 0.0473137300000000, 0.0053775100000000, -0.0344591100000000 ] - [ 0.0462156200000000, 0.0058339300000000, -0.0349416200000000 ] - [ -0.0458261500000000, 0.0057694100000000, 0.0379675200000000 ] - [ -0.0458802400000000, 0.0059597400000000, 0.0360829300000000 ] - [ -0.0451938900000000, -0.0068368400000000, -0.0333360900000000 ] - [ -0.0457603600000000, -0.0049045400000000, -0.0333381100000000 ] - [ 0.0457832400000000, -0.0060938000000000, 0.0340320400000000 ] - [ 0.0453591000000000, -0.0055085400000000, 0.0340360900000000 ] - [ -0.0001033000000000, -0.0145133900000000, 0.0006262900000000 ] - [ 0.0000194500000000, -0.0144972800000000, 0.0007071300000000 ] - [ -0.0029591800000000, -0.0147100800000000, 0.0007296100000000 ] - [ -0.0001237600000000, -0.0144453100000000, -0.0006615800000000 ] - [ -0.0001900600000000, 0.0149756400000000, -0.0011051300000000 ] - [ -0.0001636600000000, 0.0146509200000000, -0.0001555500000000 ] - [ 0.0010405200000000, 0.0152445100000000, 0.0002041600000000 ] - [ 0.0003087500000000, 0.0146542400000000, -0.0003902300000000 ] - [ -0.0459652900000000, -0.0057807000000000, 0.0345321100000000 ] - [ -0.0459638300000000, -0.0057733800000000, 0.0345326000000000 ] - [ 0.0459291400000000, -0.0059038400000000, -0.0347661000000000 ] - [ 0.0461481900000000, -0.0057411700000000, -0.0347664100000000 ] - [ 0.0460128100000000, 0.0057514000000000, 0.0353763200000000 ] - [ 0.0459192800000000, 0.0058971000000000, 0.0348456300000000 ] - [ -0.0459479400000000, 0.0057606900000000, -0.0345277700000000 ] - [ -0.0459005500000000, 0.0058586200000000, -0.0346994800000000 ] - [ 0.0452795200000000, 0.0062183200000000, -0.0348014800000000 ] - [ 0.0457485700000000, 0.0056884500000000, -0.0346818500000000 ] - [ -0.0460036400000000, 0.0057755700000000, 0.0347750200000000 ] - [ -0.0459155200000000, 0.0058386900000000, 0.0347597400000000 ] - [ -0.0458793000000000, -0.0058639300000000, -0.0346701000000000 ] - [ -0.0459174800000000, -0.0058054500000000, -0.0347236200000000 ] - [ 0.0460305800000000, -0.0061337700000000, 0.0346449600000000 ] - [ 0.0457556900000000, -0.0058019200000000, 0.0345992500000000 ] - [ -0.0001639200000000, -0.0146057500000000, 0.0006705100000000 ] - [ -0.0000192200000000, -0.0146127500000000, 0.0004502500000000 ] - [ 0.0000557100000000, -0.0145645500000000, -0.0005096700000000 ] - [ 0.0001905500000000, -0.0147984800000000, -0.0005868400000000 ] - [ -0.0002024600000000, 0.0148351900000000, 0.0001983500000000 ] - [ -0.0000953200000000, 0.0146705900000000, 0.0002948100000000 ] - [ -0.0001998000000000, 0.0145073600000000, -0.0003611600000000 ] - [ -0.0000930800000000, 0.0146918500000000, -0.0003380400000000 ] - [ 0.0359514100000000, 0.0235021300000000, -0.0155116600000000 ] - [ 0.0355118900000000, 0.0236644800000000, -0.0156051100000000 ] - [ -0.0356632800000000, 0.0236082400000000, 0.0156484800000000 ] - [ -0.0356725100000000, 0.0228913900000000, 0.0156537700000000 ] - [ -0.0361876700000000, -0.0231777400000000, -0.0165306100000000 ] - [ -0.0361494800000000, -0.0231936900000000, -0.0159697400000000 ] - [ 0.0364591800000000, -0.0242590300000000, 0.0216388400000000 ] - [ 0.0359598900000000, -0.0239817500000000, 0.0152535800000000 ] - [ -0.0372179000000000, -0.0235242000000000, 0.0157182400000000 ] - [ -0.0364286000000000, -0.0229809500000000, 0.0159505900000000 ] - [ 0.0359541300000000, -0.0231808100000000, -0.0175545600000000 ] - [ 0.0360670300000000, -0.0231744100000000, -0.0166498300000000 ] - [ 0.0350894300000000, 0.0229686800000000, 0.0220883800000000 ] - [ 0.0362129600000000, 0.0232737800000000, 0.0153051100000000 ] - [ -0.0366412000000000, 0.0232084400000000, -0.0147095200000000 ] - [ -0.0360918100000000, 0.0231399500000000, -0.0156940700000000 ] - [ -0.0011461300000000, -0.0088514700000000, 0.0348780800000000 ] - [ -0.0003069800000000, -0.0098119400000000, 0.0352642300000000 ] - [ 0.0005164500000000, -0.0097469900000000, -0.0337177700000000 ] - [ -0.0001934900000000, -0.0097873300000000, -0.0350084000000000 ] - [ 0.0012617200000000, 0.0088173900000000, 0.0346701100000000 ] - [ 0.0002862300000000, 0.0102892200000000, 0.0348095200000000 ] - [ -0.0000849100000000, 0.0097869400000000, -0.0359567500000000 ] - [ -0.0000449700000000, 0.0096365200000000, -0.0352526700000000 ] - [ 0.0360987900000000, 0.0232168000000000, -0.0158216400000000 ] - [ 0.0361222100000000, 0.0231689100000000, -0.0157566000000000 ] - [ -0.0364417600000000, 0.0233209500000000, 0.0158264600000000 ] - [ -0.0361407900000000, 0.0231430200000000, 0.0158918300000000 ] - [ -0.0360517000000000, -0.0231662300000000, -0.0159897600000000 ] - [ -0.0361727500000000, -0.0232747300000000, -0.0159396700000000 ] - [ 0.0362779400000000, -0.0232290400000000, 0.0158061300000000 ] - [ 0.0360955800000000, -0.0232122400000000, 0.0158178200000000 ] - [ -0.0353262000000000, -0.0230016600000000, 0.0156471800000000 ] - [ -0.0360850600000000, -0.0233488800000000, 0.0157568700000000 ] - [ 0.0360937700000000, -0.0231808800000000, -0.0159269600000000 ] - [ 0.0361085500000000, -0.0232015400000000, -0.0158880900000000 ] - [ 0.0361570300000000, 0.0232153700000000, 0.0158811600000000 ] - [ 0.0360927100000000, 0.0232209800000000, 0.0158697500000000 ] - [ -0.0359367000000000, 0.0232318600000000, -0.0156091400000000 ] - [ -0.0360075700000000, 0.0232227400000000, -0.0156724300000000 ] - [ 0.0002959100000000, -0.0096734800000000, 0.0351306900000000 ] - [ 0.0000340300000000, -0.0096403400000000, 0.0351451500000000 ] - [ 0.0001041500000000, -0.0096145600000000, -0.0349594600000000 ] - [ 0.0000770300000000, -0.0096770500000000, -0.0349950000000000 ] - [ -0.0002612900000000, 0.0096788400000000, 0.0349762200000000 ] - [ -0.0000036500000000, 0.0096826700000000, 0.0350709600000000 ] - [ 0.0000179000000000, 0.0097044600000000, -0.0351875700000000 ] - [ -0.0000302400000000, 0.0096648600000000, -0.0352195100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0073874600000000, -0.0005754400000000, 0.0004676300000000 ] - [ -0.0071256800000000, -0.0000173500000000, 0.0000603500000000 ] - [ 0.0172269200000000, -0.0095870300000000, -0.0145263500000000 ] - [ 0.0069421300000000, -0.0004064400000000, -0.0004326600000000 ] - [ 0.0070721700000000, -0.0001802500000000, 0.0006462300000000 ] - [ 0.0077093000000000, -0.0001369100000000, 0.0006115400000000 ] - [ -0.0069241000000000, -0.0004449700000000, -0.0007239500000000 ] - [ -0.0072174200000000, -0.0000834300000000, -0.0002417300000000 ] - [ -0.0066283900000000, 0.0004734800000000, 0.0003083300000000 ] - [ -0.0071187400000000, 0.0001410700000000, 0.0000939500000000 ] - [ 0.0070970100000000, 0.0000505500000000, -0.0002099500000000 ] - [ 0.0070951600000000, 0.0000430400000000, -0.0000788400000000 ] - [ 0.0070600400000000, 0.0000134500000000, -0.0000104900000000 ] - [ 0.0070815600000000, 0.0000141300000000, 0.0000349400000000 ] - [ -0.0076003300000000, 0.0005883600000000, -0.0009788300000000 ] - [ -0.0072315400000000, 0.0000380100000000, -0.0000565200000000 ] - [ -0.0600016700000000, 0.0068226600000000, 0.0726701900000000 ] - [ -0.0460755500000000, -0.0056811000000000, 0.0336431800000000 ] - [ 0.0472349000000000, -0.0056295900000000, -0.0356325500000000 ] - [ 0.0460543300000000, -0.0058301300000000, -0.0348720000000000 ] - [ 0.0456732200000000, 0.0059548900000000, 0.0343049300000000 ] - [ 0.0458609600000000, 0.0058336400000000, 0.0344452000000000 ] - [ -0.0456574400000000, 0.0023105500000000, -0.0387178100000000 ] - [ -0.0459776400000000, 0.0068247400000000, -0.0359982800000000 ] - [ 0.0444160300000000, 0.0062682800000000, -0.0349694000000000 ] - [ 0.0455180800000000, 0.0058135900000000, -0.0344784000000000 ] - [ -0.0459150400000000, 0.0058802500000000, 0.0314429300000000 ] - [ -0.0458521000000000, 0.0056969900000000, 0.0333266400000000 ] - [ -0.0465426300000000, -0.0048052600000000, -0.0360828500000000 ] - [ -0.0459746400000000, -0.0067470400000000, -0.0360849700000000 ] - [ 0.0459447300000000, -0.0055572300000000, 0.0353840600000000 ] - [ 0.0463714400000000, -0.0061360700000000, 0.0353881800000000 ] - [ 0.0001009100000000, -0.0147535000000000, 0.0001605400000000 ] - [ -0.0000211400000000, -0.0147716100000000, 0.0000790000000000 ] - [ 0.0029257200000000, -0.0145540100000000, -0.0015088300000000 ] - [ 0.0001227500000000, -0.0148214000000000, -0.0001298200000000 ] - [ 0.0002205100000000, 0.0142761200000000, 0.0018882800000000 ] - [ 0.0001745300000000, 0.0146165700000000, 0.0009416600000000 ] - [ -0.0010492300000000, 0.0140191300000000, -0.0009846900000000 ] - [ -0.0003111900000000, 0.0146127000000000, -0.0003960900000000 ] - [ -0.0457658600000000, -0.0058674900000000, 0.0348868800000000 ] - [ -0.0457686800000000, -0.0058747400000000, 0.0348874000000000 ] - [ 0.0458016800000000, -0.0057434400000000, -0.0346500400000000 ] - [ 0.0455821900000000, -0.0059078300000000, -0.0346504500000000 ] - [ 0.0457132800000000, 0.0058948600000000, 0.0340397100000000 ] - [ 0.0458121600000000, 0.0057489300000000, 0.0345718000000000 ] - [ -0.0457874000000000, 0.0058871200000000, -0.0348938000000000 ] - [ -0.0458334000000000, 0.0057880700000000, -0.0347206800000000 ] - [ 0.0464558200000000, 0.0054308800000000, -0.0346236900000000 ] - [ 0.0459851500000000, 0.0059577200000000, -0.0347392100000000 ] - [ -0.0457284100000000, 0.0058722700000000, 0.0346431300000000 ] - [ -0.0458174200000000, 0.0058077800000000, 0.0346588500000000 ] - [ -0.0458533900000000, -0.0057826400000000, -0.0347469600000000 ] - [ -0.0458150600000000, -0.0058413400000000, -0.0346940800000000 ] - [ 0.0457114800000000, -0.0055171400000000, 0.0347712900000000 ] - [ 0.0459824200000000, -0.0058473900000000, 0.0348200200000000 ] - [ 0.0001664600000000, -0.0146620500000000, 0.0001142000000000 ] - [ 0.0000197900000000, -0.0146541900000000, 0.0003375200000000 ] - [ -0.0000558000000000, -0.0147023200000000, -0.0002794500000000 ] - [ -0.0001905900000000, -0.0144674600000000, -0.0002018100000000 ] - [ 0.0001994700000000, 0.0144337600000000, 0.0005858000000000 ] - [ 0.0000946400000000, 0.0145946400000000, 0.0004928700000000 ] - [ 0.0002019700000000, 0.0147604200000000, -0.0004261200000000 ] - [ 0.0000937700000000, 0.0145746600000000, -0.0004493800000000 ] - [ 0.0362284400000000, 0.0228890200000000, -0.0161205300000000 ] - [ 0.0366696100000000, 0.0227496700000000, -0.0160279200000000 ] - [ -0.0365327900000000, 0.0227968800000000, 0.0159899000000000 ] - [ -0.0365248900000000, 0.0235232400000000, 0.0159852300000000 ] - [ -0.0360098900000000, -0.0232294700000000, -0.0151020200000000 ] - [ -0.0360462500000000, -0.0232164400000000, -0.0156688600000000 ] - [ 0.0357622300000000, -0.0222249100000000, 0.0103653700000000 ] - [ 0.0362339300000000, -0.0224307200000000, 0.0163877400000000 ] - [ -0.0349757000000000, -0.0228831700000000, 0.0159240200000000 ] - [ -0.0357627300000000, -0.0234295200000000, 0.0156894600000000 ] - [ 0.0362361700000000, -0.0232350500000000, -0.0140797100000000 ] - [ 0.0361233900000000, -0.0232363600000000, -0.0149850100000000 ] - [ 0.0371584800000000, 0.0234300900000000, 0.0091942200000000 ] - [ 0.0359789500000000, 0.0231308200000000, 0.0163373800000000 ] - [ -0.0355765800000000, 0.0231971900000000, -0.0169372000000000 ] - [ -0.0361016800000000, 0.0232698300000000, -0.0159455700000000 ] - [ 0.0011556200000000, -0.0104524200000000, 0.0353128100000000 ] - [ 0.0003090900000000, -0.0094855800000000, 0.0349268600000000 ] - [ -0.0004858800000000, -0.0095316500000000, -0.0364690100000000 ] - [ 0.0001904300000000, -0.0095069900000000, -0.0351898100000000 ] - [ -0.0012599000000000, 0.0104796000000000, 0.0355340400000000 ] - [ -0.0002867000000000, 0.0090133600000000, 0.0353898300000000 ] - [ 0.0000924600000000, 0.0095096000000000, -0.0342371800000000 ] - [ 0.0000481000000000, 0.0096629800000000, -0.0349399400000000 ] - [ 0.0360930200000000, 0.0231918500000000, -0.0158167200000000 ] - [ 0.0360693100000000, 0.0232405500000000, -0.0158829700000000 ] - [ -0.0357457200000000, 0.0230873600000000, 0.0158089900000000 ] - [ -0.0360508300000000, 0.0232669000000000, 0.0157444700000000 ] - [ -0.0361389600000000, -0.0232441500000000, -0.0156468800000000 ] - [ -0.0360184400000000, -0.0231328600000000, -0.0156978700000000 ] - [ 0.0359139400000000, -0.0231795600000000, 0.0158338200000000 ] - [ 0.0360971700000000, -0.0231970500000000, 0.0158219200000000 ] - [ -0.0368622100000000, -0.0234077000000000, 0.0159963400000000 ] - [ -0.0361076900000000, -0.0230590400000000, 0.0158841100000000 ] - [ 0.0360993600000000, -0.0232283500000000, -0.0157088900000000 ] - [ 0.0360837500000000, -0.0232074700000000, -0.0157493500000000 ] - [ 0.0360346900000000, 0.0231936100000000, 0.0157563100000000 ] - [ 0.0360997300000000, 0.0231883200000000, 0.0157672300000000 ] - [ -0.0362615300000000, 0.0231771100000000, -0.0160317100000000 ] - [ -0.0361871700000000, 0.0231866500000000, -0.0159677500000000 ] - [ -0.0002985400000000, -0.0096244200000000, 0.0350625400000000 ] - [ -0.0000342700000000, -0.0096587300000000, 0.0350480900000000 ] - [ -0.0001036500000000, -0.0096849700000000, -0.0352369400000000 ] - [ -0.0000773700000000, -0.0096208400000000, -0.0352010000000000 ] - [ 0.0002626500000000, 0.0096207600000000, 0.0352201600000000 ] - [ 0.0000035900000000, 0.0096164500000000, 0.0351254900000000 ] - [ -0.0000192800000000, 0.0095941000000000, -0.0350058400000000 ] - [ 0.0000297800000000, 0.0096349600000000, -0.0349742100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0074527200000000, 0.0002208300000000, -0.0002168400000000 ] - [ -0.0075167200000000, 0.0000113000000000, 0.0000220900000000 ] - [ 0.0078476600000000, 0.0003598000000000, 0.0002744100000000 ] - [ 0.0075175600000000, 0.0000654900000000, 0.0000067500000000 ] - [ 0.0077069700000000, 0.0002145700000000, -0.0003857800000000 ] - [ 0.0226817200000000, 0.0107006400000000, 0.0102133200000000 ] - [ -0.0072983300000000, 0.0000284900000000, 0.0000328900000000 ] - [ -0.0074529100000000, -0.0000979400000000, -0.0000549100000000 ] - [ -0.0065713100000000, -0.0002120500000000, 0.0003854000000000 ] - [ 0.0080780700000000, -0.0103189500000000, -0.0098322900000000 ] - [ 0.0069739100000000, -0.0000280700000000, -0.0000326800000000 ] - [ 0.0068197100000000, 0.0000970000000000, 0.0000547900000000 ] - [ 0.0068195700000000, -0.0002190200000000, 0.0002156800000000 ] - [ 0.0067559500000000, -0.0000113400000000, -0.0000228500000000 ] - [ -0.0064301100000000, -0.0003592500000000, -0.0002725300000000 ] - [ -0.0067562900000000, -0.0000645000000000, -0.0000065800000000 ] - [ -0.0461871200000000, -0.0062800300000000, 0.0346066700000000 ] - [ -0.0463099000000000, -0.0056906500000000, 0.0347288100000000 ] - [ 0.0461931200000000, -0.0059706900000000, -0.0346533800000000 ] - [ 0.0462472400000000, -0.0056381300000000, -0.0345187200000000 ] - [ 0.0472465900000000, 0.0056773900000000, 0.0349122000000000 ] - [ 0.0465640500000000, 0.0061472000000000, 0.0348047000000000 ] - [ -0.0455015600000000, 0.0053534700000000, -0.0357583200000000 ] - [ -0.0461529600000000, 0.0058557600000000, -0.0350202400000000 ] - [ 0.0460963600000000, 0.0057355700000000, -0.0348033200000000 ] - [ 0.0462107500000000, 0.0058525000000000, -0.0349105800000000 ] - [ -0.0455246400000000, 0.0048686800000000, 0.0345404900000000 ] - [ -0.0425625900000000, 0.0093769800000000, 0.0345056500000000 ] - [ -0.0433980300000000, -0.0058279800000000, -0.0317584800000000 ] - [ -0.0462977800000000, -0.0058149700000000, -0.0345864900000000 ] - [ 0.0464837900000000, -0.0057016900000000, 0.0348742900000000 ] - [ 0.0460474400000000, -0.0058050100000000, 0.0347287100000000 ] - [ -0.0478912800000000, -0.0150242400000000, 0.0000000800000000 ] - [ 0.0000537100000000, -0.0146311800000000, 0.0003874700000000 ] - [ -0.0006074500000000, -0.0146327200000000, -0.0003920100000000 ] - [ -0.0006076300000000, -0.0146346600000000, -0.0003930000000000 ] - [ -0.0000962700000000, 0.0146362700000000, 0.0003939100000000 ] - [ -0.0003046800000000, 0.0146327100000000, 0.0003936900000000 ] - [ -0.0012146200000000, 0.0146330600000000, -0.0003962700000000 ] - [ -0.0019148000000000, 0.0146249000000000, -0.0004098200000000 ] - [ -0.0452496700000000, -0.0059454000000000, 0.0345443300000000 ] - [ -0.0456852300000000, -0.0058427000000000, 0.0346899700000000 ] - [ 0.0483306700000000, -0.0058150400000000, -0.0376438000000000 ] - [ 0.0454388900000000, -0.0058340000000000, -0.0348329600000000 ] - [ 0.0462053900000000, 0.0067707300000000, 0.0348786300000000 ] - [ 0.0491599800000000, 0.0022902900000000, 0.0349163100000000 ] - [ -0.0456366600000000, 0.0059110600000000, -0.0346163600000000 ] - [ -0.0455217400000000, 0.0057952700000000, -0.0345084600000000 ] - [ 0.0462287700000000, 0.0062911800000000, -0.0336688700000000 ] - [ 0.0455822500000000, 0.0057904900000000, -0.0344004800000000 ] - [ -0.0444913100000000, 0.0059695100000000, 0.0345102700000000 ] - [ -0.0451684900000000, 0.0055016900000000, 0.0346147400000000 ] - [ -0.0455395500000000, -0.0056774500000000, -0.0347649000000000 ] - [ -0.0454837500000000, -0.0060095800000000, -0.0348996900000000 ] - [ 0.0455485600000000, -0.0053684800000000, 0.0348108400000000 ] - [ 0.0454259300000000, -0.0059571200000000, 0.0346880200000000 ] - [ 0.0006600600000000, -0.0146346600000000, 0.0003939600000000 ] - [ 0.0006600400000000, -0.0146331800000000, 0.0003938900000000 ] - [ 0.0005482500000000, -0.0146333900000000, -0.0003940000000000 ] - [ 0.0002091800000000, -0.0146333500000000, -0.0003943300000000 ] - [ 0.0001965000000000, 0.0146333000000000, 0.0003942000000000 ] - [ 0.0003315800000000, 0.0146336400000000, 0.0003941500000000 ] - [ 0.0005800900000000, 0.0146335700000000, -0.0003924600000000 ] - [ 0.0002688300000000, 0.0146332700000000, -0.0003939300000000 ] - [ 0.0359411900000000, 0.0234088000000000, -0.0163266000000000 ] - [ 0.0360889000000000, 0.0233400100000000, -0.0158008800000000 ] - [ -0.0370994600000000, 0.0232786100000000, 0.0158102400000000 ] - [ -0.0361649200000000, 0.0231892300000000, 0.0157278200000000 ] - [ -0.0365301900000000, -0.0231990600000000, -0.0157908000000000 ] - [ -0.0372010300000000, -0.0232207000000000, -0.0157305800000000 ] - [ 0.0361649500000000, -0.0229263100000000, 0.0160746700000000 ] - [ 0.0361888100000000, -0.0233115000000000, 0.0166709300000000 ] - [ -0.0366137300000000, -0.0231783600000000, 0.0158463500000000 ] - [ -0.0362099300000000, -0.0232462600000000, 0.0159164300000000 ] - [ 0.0369784100000000, -0.0233174900000000, -0.0157014800000000 ] - [ 0.0360773100000000, -0.0239926300000000, -0.0158193100000000 ] - [ 0.0362859300000000, 0.0241043300000000, 0.0157729200000000 ] - [ 0.0362858800000000, 0.0221517600000000, 0.0146459700000000 ] - [ -0.0362329800000000, 0.0232926900000000, -0.0158534100000000 ] - [ -0.0361914300000000, 0.0230980100000000, -0.0159208700000000 ] - [ 0.0013641100000000, -0.0096465900000000, 0.0350906000000000 ] - [ 0.0003870200000000, -0.0096468400000000, 0.0350981700000000 ] - [ 0.0004369000000000, -0.0096493800000000, -0.0350970100000000 ] - [ 0.0002846400000000, -0.0096494400000000, -0.0350932200000000 ] - [ 0.0005559800000000, 0.0096463800000000, 0.0351237100000000 ] - [ 0.0003084800000000, 0.0096492900000000, 0.0350978700000000 ] - [ 0.0009876800000000, 0.0096786700000000, -0.0350834800000000 ] - [ 0.0017318800000000, 0.0096483500000000, -0.0350916000000000 ] - [ 0.0359589900000000, 0.0231177000000000, -0.0157851100000000 ] - [ 0.0359997300000000, 0.0233102700000000, -0.0157176900000000 ] - [ -0.0359084100000000, 0.0223066700000000, 0.0158644400000000 ] - [ -0.0359149000000000, 0.0242605300000000, 0.0169949900000000 ] - [ -0.0353881500000000, -0.0231326800000000, -0.0159612200000000 ] - [ -0.0361150800000000, -0.0224128700000000, -0.0158203500000000 ] - [ 0.0355795000000000, -0.0232297900000000, 0.0157920200000000 ] - [ 0.0359817800000000, -0.0231632800000000, 0.0157225200000000 ] - [ -0.0360291400000000, -0.0234820200000000, 0.0155645900000000 ] - [ -0.0360056400000000, -0.0230974500000000, 0.0149681500000000 ] - [ 0.0356621500000000, -0.0232089100000000, -0.0158462600000000 ] - [ 0.0349902900000000, -0.0231901300000000, -0.0159083100000000 ] - [ 0.0350908400000000, 0.0231288500000000, 0.0158252600000000 ] - [ 0.0360258700000000, 0.0232206800000000, 0.0159095000000000 ] - [ -0.0362506400000000, 0.0230010400000000, -0.0153080700000000 ] - [ -0.0361041200000000, 0.0230700200000000, -0.0158362800000000 ] - [ -0.0001917700000000, -0.0096491300000000, 0.0350967200000000 ] - [ -0.0002888100000000, -0.0096499600000000, 0.0350971700000000 ] - [ -0.0003847000000000, -0.0096490800000000, -0.0350973800000000 ] - [ -0.0001462200000000, -0.0096495300000000, -0.0350972000000000 ] - [ -0.0002010100000000, 0.0096497000000000, 0.0350976100000000 ] - [ -0.0002289700000000, 0.0096493300000000, 0.0350973600000000 ] - [ -0.0005263800000000, 0.0096496800000000, -0.0350977300000000 ] - [ -0.0003226400000000, 0.0096495700000000, -0.0350971300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0071441300000000, -0.0000740700000000, 0.0001249300000000 ] - [ -0.0071953600000000, -0.0000455900000000, 0.0000386600000000 ] - [ 0.0074853700000000, -0.0000020400000000, -0.0002587300000000 ] - [ 0.0069537500000000, -0.0002000600000000, -0.0000667400000000 ] - [ 0.0074925700000000, -0.0005810500000000, 0.0000668000000000 ] - [ 0.0178314500000000, 0.0122578800000000, 0.0101198500000000 ] - [ -0.0071214600000000, -0.0000589100000000, -0.0000345000000000 ] - [ -0.0071773000000000, 0.0001307000000000, 0.0000312900000000 ] - [ -0.0074925700000000, -0.0005810500000000, 0.0000668000000000 ] - [ -0.0178314500000000, 0.0122578800000000, 0.0101198500000000 ] - [ 0.0071214600000000, -0.0000589100000000, -0.0000345000000000 ] - [ 0.0071773000000000, 0.0001307000000000, 0.0000312900000000 ] - [ 0.0071441300000000, -0.0000740700000000, 0.0001249300000000 ] - [ 0.0071953600000000, -0.0000455900000000, 0.0000386600000000 ] - [ -0.0074853700000000, -0.0000020400000000, -0.0002587300000000 ] - [ -0.0069537500000000, -0.0002000600000000, -0.0000667400000000 ] - [ -0.0461589500000000, -0.0057774100000000, 0.0348284700000000 ] - [ -0.0455544300000000, -0.0058097800000000, 0.0348458700000000 ] - [ 0.0458523400000000, -0.0058977500000000, -0.0347781500000000 ] - [ 0.0460082700000000, -0.0058132800000000, -0.0345449500000000 ] - [ 0.0454068900000000, 0.0058896500000000, 0.0345086600000000 ] - [ 0.0458867300000000, 0.0063086500000000, 0.0346717600000000 ] - [ -0.0465136600000000, 0.0051974800000000, -0.0341001100000000 ] - [ -0.0458687800000000, 0.0060044200000000, -0.0346883200000000 ] - [ 0.0457898700000000, 0.0059016100000000, -0.0346508600000000 ] - [ 0.0459941600000000, 0.0056961900000000, -0.0348353100000000 ] - [ -0.0466950100000000, 0.0066302500000000, 0.0346926100000000 ] - [ -0.0430330100000000, 0.0068118800000000, 0.0343559200000000 ] - [ -0.0453250400000000, -0.0074281600000000, -0.0346374100000000 ] - [ -0.0459870600000000, -0.0054342600000000, -0.0348977400000000 ] - [ 0.0457970800000000, -0.0058992900000000, 0.0347361200000000 ] - [ 0.0458755600000000, -0.0057305600000000, 0.0347297800000000 ] - [ 0.0000000000000000, -0.0597620400000000, -0.0243715900000000 ] - [ 0.0000000000000000, -0.0126737500000000, 0.0005970500000000 ] - [ 0.0000000000000000, -0.0144057700000000, 0.0002078400000000 ] - [ 0.0000000000000000, -0.0144033600000000, -0.0007392000000000 ] - [ 0.0000000000000000, 0.0154751100000000, 0.0002003500000000 ] - [ 0.0000000000000000, 0.0152492200000000, 0.0004269800000000 ] - [ 0.0000000000000000, 0.0165700300000000, -0.0010449500000000 ] - [ 0.0000000000000000, 0.0176612600000000, 0.0043626700000000 ] - [ -0.0457970800000000, -0.0058992900000000, 0.0347361200000000 ] - [ -0.0458755600000000, -0.0057305600000000, 0.0347297800000000 ] - [ 0.0453250400000000, -0.0074281600000000, -0.0346374100000000 ] - [ 0.0459870600000000, -0.0054342600000000, -0.0348977400000000 ] - [ 0.0466950100000000, 0.0066302500000000, 0.0346926100000000 ] - [ 0.0430330100000000, 0.0068118800000000, 0.0343559200000000 ] - [ -0.0457898700000000, 0.0059016100000000, -0.0346508600000000 ] - [ -0.0459941600000000, 0.0056961900000000, -0.0348353100000000 ] - [ 0.0465136600000000, 0.0051974800000000, -0.0341001100000000 ] - [ 0.0458687800000000, 0.0060044200000000, -0.0346883200000000 ] - [ -0.0454068900000000, 0.0058896500000000, 0.0345086600000000 ] - [ -0.0458867300000000, 0.0063086500000000, 0.0346717600000000 ] - [ -0.0458523400000000, -0.0058977500000000, -0.0347781500000000 ] - [ -0.0460082700000000, -0.0058132800000000, -0.0345449500000000 ] - [ 0.0461589500000000, -0.0057774100000000, 0.0348284700000000 ] - [ 0.0455544300000000, -0.0058097800000000, 0.0348458700000000 ] - [ 0.0000000000000000, -0.0145231300000000, 0.0004040300000000 ] - [ 0.0000000000000000, -0.0145226600000000, 0.0004295900000000 ] - [ 0.0000000000000000, -0.0147578700000000, -0.0003337800000000 ] - [ 0.0000000000000000, -0.0145656700000000, -0.0004129200000000 ] - [ 0.0000000000000000, 0.0146692500000000, 0.0004061900000000 ] - [ 0.0000000000000000, 0.0145868500000000, 0.0004066600000000 ] - [ 0.0000000000000000, 0.0145364700000000, -0.0005919100000000 ] - [ 0.0000000000000000, 0.0146145200000000, -0.0004179300000000 ] - [ 0.0360649500000000, 0.0234645200000000, -0.0161284300000000 ] - [ 0.0360452200000000, 0.0230449000000000, -0.0157581900000000 ] - [ -0.0362732800000000, 0.0232881500000000, 0.0159231700000000 ] - [ -0.0360271800000000, 0.0231540700000000, 0.0157675700000000 ] - [ -0.0358617800000000, -0.0233678200000000, -0.0158224800000000 ] - [ -0.0365436200000000, -0.0230440600000000, -0.0157603700000000 ] - [ 0.0362766200000000, -0.0233656400000000, 0.0156088800000000 ] - [ 0.0359741200000000, -0.0228555700000000, 0.0163080500000000 ] - [ -0.0358518400000000, -0.0231561700000000, 0.0157907300000000 ] - [ -0.0361245700000000, -0.0232681100000000, 0.0158705000000000 ] - [ 0.0373795800000000, -0.0223740100000000, -0.0154671900000000 ] - [ 0.0362936200000000, -0.0241070600000000, -0.0158564400000000 ] - [ 0.0363572700000000, 0.0235125300000000, 0.0160401400000000 ] - [ 0.0352192600000000, 0.0227695400000000, 0.0151073600000000 ] - [ -0.0360346700000000, 0.0232188800000000, -0.0158431000000000 ] - [ -0.0361748000000000, 0.0232163500000000, -0.0158657700000000 ] - [ 0.0000000000000000, -0.0088040000000000, 0.0351965700000000 ] - [ 0.0000000000000000, -0.0107117000000000, 0.0350981800000000 ] - [ 0.0000000000000000, -0.0099000500000000, -0.0349212800000000 ] - [ 0.0000000000000000, -0.0095516100000000, -0.0357612600000000 ] - [ 0.0000000000000000, 0.0089863400000000, 0.0341603700000000 ] - [ 0.0000000000000000, 0.0090453000000000, 0.0348869100000000 ] - [ 0.0000000000000000, 0.0202770600000000, -0.0322761900000000 ] - [ 0.0000000000000000, 0.0126642700000000, -0.0363556800000000 ] - [ 0.0360346700000000, 0.0232188800000000, -0.0158431000000000 ] - [ 0.0361748000000000, 0.0232163500000000, -0.0158657700000000 ] - [ -0.0363572700000000, 0.0235125300000000, 0.0160401400000000 ] - [ -0.0352192600000000, 0.0227695400000000, 0.0151073600000000 ] - [ -0.0373795800000000, -0.0223740100000000, -0.0154671900000000 ] - [ -0.0362936200000000, -0.0241070600000000, -0.0158564400000000 ] - [ 0.0358518400000000, -0.0231561700000000, 0.0157907300000000 ] - [ 0.0361245700000000, -0.0232681100000000, 0.0158705000000000 ] - [ -0.0362766200000000, -0.0233656400000000, 0.0156088800000000 ] - [ -0.0359741200000000, -0.0228555700000000, 0.0163080500000000 ] - [ 0.0358617800000000, -0.0233678200000000, -0.0158224800000000 ] - [ 0.0365436200000000, -0.0230440600000000, -0.0157603700000000 ] - [ 0.0362732800000000, 0.0232881500000000, 0.0159231700000000 ] - [ 0.0360271800000000, 0.0231540700000000, 0.0157675700000000 ] - [ -0.0360649500000000, 0.0234645200000000, -0.0161284300000000 ] - [ -0.0360452200000000, 0.0230449000000000, -0.0157581900000000 ] - [ 0.0000000000000000, -0.0097208600000000, 0.0351219800000000 ] - [ 0.0000000000000000, -0.0095377100000000, 0.0351281600000000 ] - [ 0.0000000000000000, -0.0096105500000000, -0.0350029600000000 ] - [ 0.0000000000000000, -0.0097063700000000, -0.0351415500000000 ] - [ 0.0000000000000000, 0.0096581900000000, 0.0350628800000000 ] - [ 0.0000000000000000, 0.0096357600000000, 0.0351071600000000 ] - [ 0.0000000000000000, 0.0095913300000000, -0.0350817500000000 ] - [ 0.0000000000000000, 0.0095221300000000, -0.0350952700000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0071287500000000, 0.0000740600000000, -0.0001259100000000 ] - [ -0.0070769000000000, 0.0000460100000000, -0.0000387400000000 ] - [ 0.0067834100000000, -0.0000003300000000, 0.0002635100000000 ] - [ 0.0073172800000000, 0.0002004100000000, 0.0000663800000000 ] - [ 0.0067704100000000, 0.0005867500000000, -0.0000691400000000 ] - [ -0.0032625900000000, -0.0121248200000000, -0.0098604400000000 ] - [ -0.0071513900000000, 0.0000592400000000, 0.0000346200000000 ] - [ -0.0070952600000000, -0.0001301700000000, -0.0000312400000000 ] - [ -0.0067704100000000, 0.0005867500000000, -0.0000691400000000 ] - [ 0.0032625900000000, -0.0121248200000000, -0.0098604400000000 ] - [ 0.0071513900000000, 0.0000592400000000, 0.0000346200000000 ] - [ 0.0070952600000000, -0.0001301700000000, -0.0000312400000000 ] - [ 0.0071287500000000, 0.0000740600000000, -0.0001259100000000 ] - [ 0.0070769000000000, 0.0000460100000000, -0.0000387400000000 ] - [ -0.0067834100000000, -0.0000003300000000, 0.0002635100000000 ] - [ -0.0073172800000000, 0.0002004100000000, 0.0000663800000000 ] - [ -0.0455707200000000, -0.0058684300000000, 0.0345881400000000 ] - [ -0.0461751600000000, -0.0058388500000000, 0.0345714000000000 ] - [ 0.0458821000000000, -0.0057470300000000, -0.0346404600000000 ] - [ 0.0457232800000000, -0.0058346000000000, -0.0348759100000000 ] - [ 0.0463271500000000, 0.0057547700000000, 0.0349098000000000 ] - [ 0.0458446000000000, 0.0053351000000000, 0.0347475200000000 ] - [ -0.0452142300000000, 0.0064557200000000, -0.0353254400000000 ] - [ -0.0458622300000000, 0.0056402300000000, -0.0347299000000000 ] - [ 0.0459437600000000, 0.0057449300000000, -0.0347679100000000 ] - [ 0.0457386800000000, 0.0059508900000000, -0.0345821900000000 ] - [ -0.0450369800000000, 0.0050152100000000, 0.0347267100000000 ] - [ -0.0487121700000000, 0.0048132100000000, 0.0350553600000000 ] - [ -0.0464238000000000, -0.0042146900000000, -0.0347935500000000 ] - [ -0.0457420900000000, -0.0062169200000000, -0.0345216800000000 ] - [ 0.0459351400000000, -0.0057476700000000, 0.0346799000000000 ] - [ 0.0458578400000000, -0.0059165400000000, 0.0346882700000000 ] - [ 0.0000000000000000, 0.0304295300000000, 0.0247628800000000 ] - [ 0.0000000000000000, -0.0165989200000000, 0.0002001200000000 ] - [ 0.0000000000000000, -0.0148622700000000, -0.0009996800000000 ] - [ 0.0000000000000000, -0.0148598400000000, -0.0000457500000000 ] - [ 0.0000000000000000, 0.0137876500000000, 0.0005806700000000 ] - [ 0.0000000000000000, 0.0140161700000000, 0.0003621500000000 ] - [ 0.0000000000000000, 0.0126919500000000, 0.0002577800000000 ] - [ 0.0000000000000000, 0.0116268400000000, -0.0051009700000000 ] - [ -0.0459351400000000, -0.0057476700000000, 0.0346799000000000 ] - [ -0.0458578400000000, -0.0059165400000000, 0.0346882700000000 ] - [ 0.0464238000000000, -0.0042146900000000, -0.0347935500000000 ] - [ 0.0457420900000000, -0.0062169200000000, -0.0345216800000000 ] - [ 0.0450369800000000, 0.0050152100000000, 0.0347267100000000 ] - [ 0.0487121700000000, 0.0048132100000000, 0.0350553600000000 ] - [ -0.0459437600000000, 0.0057449300000000, -0.0347679100000000 ] - [ -0.0457386800000000, 0.0059508900000000, -0.0345821900000000 ] - [ 0.0452142300000000, 0.0064557200000000, -0.0353254400000000 ] - [ 0.0458622300000000, 0.0056402300000000, -0.0347299000000000 ] - [ -0.0463271500000000, 0.0057547700000000, 0.0349098000000000 ] - [ -0.0458446000000000, 0.0053351000000000, 0.0347475200000000 ] - [ -0.0458821000000000, -0.0057470300000000, -0.0346404600000000 ] - [ -0.0457232800000000, -0.0058346000000000, -0.0348759100000000 ] - [ 0.0455707200000000, -0.0058684300000000, 0.0345881400000000 ] - [ 0.0461751600000000, -0.0058388500000000, 0.0345714000000000 ] - [ 0.0000000000000000, -0.0147453700000000, 0.0003839200000000 ] - [ 0.0000000000000000, -0.0147451500000000, 0.0003574800000000 ] - [ 0.0000000000000000, -0.0145084100000000, -0.0004549900000000 ] - [ 0.0000000000000000, -0.0147013500000000, -0.0003746700000000 ] - [ 0.0000000000000000, 0.0145975700000000, 0.0003817200000000 ] - [ 0.0000000000000000, 0.0146798900000000, 0.0003814100000000 ] - [ 0.0000000000000000, 0.0147325400000000, -0.0001947100000000 ] - [ 0.0000000000000000, 0.0146515500000000, -0.0003700900000000 ] - [ 0.0361306900000000, 0.0229434600000000, -0.0155039600000000 ] - [ 0.0361460700000000, 0.0233649900000000, -0.0158813500000000 ] - [ -0.0359150500000000, 0.0231194900000000, 0.0157160600000000 ] - [ -0.0361669800000000, 0.0232560300000000, 0.0158720400000000 ] - [ -0.0363311500000000, -0.0230395000000000, -0.0158165500000000 ] - [ -0.0356392000000000, -0.0233654700000000, -0.0158800900000000 ] - [ 0.0359122600000000, -0.0230428900000000, 0.0160320400000000 ] - [ 0.0362176000000000, -0.0235543900000000, 0.0153260700000000 ] - [ -0.0363422600000000, -0.0232538700000000, 0.0158486000000000 ] - [ -0.0360685300000000, -0.0231411400000000, 0.0157678300000000 ] - [ 0.0348181600000000, -0.0240447100000000, -0.0161800700000000 ] - [ 0.0358966300000000, -0.0222937400000000, -0.0157809900000000 ] - [ 0.0358285600000000, 0.0228923500000000, 0.0155957800000000 ] - [ 0.0369708400000000, 0.0236474400000000, 0.0165425100000000 ] - [ -0.0361586700000000, 0.0231902400000000, -0.0157952800000000 ] - [ -0.0360189200000000, 0.0231937500000000, -0.0157724500000000 ] - [ 0.0000000000000000, -0.0104723100000000, 0.0349898800000000 ] - [ 0.0000000000000000, -0.0085889300000000, 0.0350934800000000 ] - [ 0.0000000000000000, -0.0093981600000000, -0.0352744600000000 ] - [ 0.0000000000000000, -0.0097454400000000, -0.0344330800000000 ] - [ 0.0000000000000000, 0.0102893000000000, 0.0360723800000000 ] - [ 0.0000000000000000, 0.0102595900000000, 0.0353108600000000 ] - [ 0.0000000000000000, -0.0013946000000000, -0.0380241200000000 ] - [ 0.0000000000000000, 0.0068716100000000, -0.0338842600000000 ] - [ 0.0361586700000000, 0.0231902400000000, -0.0157952800000000 ] - [ 0.0360189200000000, 0.0231937500000000, -0.0157724500000000 ] - [ -0.0358285600000000, 0.0228923500000000, 0.0155957800000000 ] - [ -0.0369708400000000, 0.0236474400000000, 0.0165425100000000 ] - [ -0.0348181600000000, -0.0240447100000000, -0.0161800700000000 ] - [ -0.0358966300000000, -0.0222937400000000, -0.0157809900000000 ] - [ 0.0363422600000000, -0.0232538700000000, 0.0158486000000000 ] - [ 0.0360685300000000, -0.0231411400000000, 0.0157678300000000 ] - [ -0.0359122600000000, -0.0230428900000000, 0.0160320400000000 ] - [ -0.0362176000000000, -0.0235543900000000, 0.0153260700000000 ] - [ 0.0363311500000000, -0.0230395000000000, -0.0158165500000000 ] - [ 0.0356392000000000, -0.0233654700000000, -0.0158800900000000 ] - [ 0.0359150500000000, 0.0231194900000000, 0.0157160600000000 ] - [ 0.0361669800000000, 0.0232560300000000, 0.0158720400000000 ] - [ -0.0361306900000000, 0.0229434600000000, -0.0155039600000000 ] - [ -0.0361460700000000, 0.0233649900000000, -0.0158813500000000 ] - [ 0.0000000000000000, -0.0095780900000000, 0.0350737100000000 ] - [ 0.0000000000000000, -0.0097620200000000, 0.0350671700000000 ] - [ 0.0000000000000000, -0.0096890300000000, -0.0351922900000000 ] - [ 0.0000000000000000, -0.0095925800000000, -0.0350534600000000 ] - [ 0.0000000000000000, 0.0096407600000000, 0.0351327600000000 ] - [ 0.0000000000000000, 0.0096639300000000, 0.0350883400000000 ] - [ 0.0000000000000000, 0.0097089900000000, -0.0351122400000000 ] - [ 0.0000000000000000, 0.0097775200000000, -0.0351005400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0071159000000000, -0.0000676100000000, 0.0002200800000000 ] - [ -0.0071267700000000, -0.0000438400000000, 0.0001693100000000 ] - [ 0.0070657700000000, -0.0000181700000000, -0.0003256400000000 ] - [ 0.0075606500000000, 0.0000571400000000, -0.0002298400000000 ] - [ 0.0070130600000000, 0.0001377300000000, 0.0006231700000000 ] - [ 0.0178183200000000, 0.0104232100000000, 0.0128115900000000 ] - [ -0.0071244800000000, -0.0000146300000000, -0.0000444600000000 ] - [ -0.0071702700000000, -0.0000530000000000, -0.0000337800000000 ] - [ -0.0070130600000000, 0.0001377300000000, 0.0006231700000000 ] - [ -0.0178183200000000, 0.0104232100000000, 0.0128115900000000 ] - [ 0.0071244800000000, -0.0000146300000000, -0.0000444600000000 ] - [ 0.0071702700000000, -0.0000530000000000, -0.0000337800000000 ] - [ 0.0071159000000000, -0.0000676100000000, 0.0002200800000000 ] - [ 0.0071267700000000, -0.0000438400000000, 0.0001693100000000 ] - [ -0.0070657700000000, -0.0000181700000000, -0.0003256400000000 ] - [ -0.0075606500000000, 0.0000571400000000, -0.0002298400000000 ] - [ -0.0459993100000000, -0.0059083400000000, 0.0349412200000000 ] - [ -0.0458691500000000, -0.0057918900000000, 0.0350219400000000 ] - [ 0.0459540400000000, -0.0059414200000000, -0.0348243700000000 ] - [ 0.0460378700000000, -0.0056650100000000, -0.0349021300000000 ] - [ 0.0454231100000000, 0.0059170000000000, 0.0345140800000000 ] - [ 0.0457305400000000, 0.0058914000000000, 0.0346100200000000 ] - [ -0.0463818200000000, 0.0059056900000000, -0.0341148200000000 ] - [ -0.0459556500000000, 0.0058780100000000, -0.0347060200000000 ] - [ 0.0458032900000000, 0.0058603600000000, -0.0346537500000000 ] - [ 0.0458833700000000, 0.0058113800000000, -0.0346766600000000 ] - [ -0.0462849700000000, 0.0061306700000000, 0.0341634500000000 ] - [ -0.0463522300000000, 0.0052208800000000, 0.0332176500000000 ] - [ -0.0431031900000000, -0.0061326500000000, -0.0335962800000000 ] - [ -0.0455959600000000, -0.0057191700000000, -0.0349751400000000 ] - [ 0.0459559300000000, -0.0058059800000000, 0.0349859300000000 ] - [ 0.0458675900000000, -0.0057848900000000, 0.0347652100000000 ] - [ 0.0000000000000000, -0.0394204800000000, -0.0532055700000000 ] - [ 0.0000000000000000, -0.0144361300000000, -0.0008495200000000 ] - [ 0.0000000000000000, -0.0142868900000000, 0.0002777400000000 ] - [ 0.0000000000000000, -0.0152353800000000, 0.0002777900000000 ] - [ 0.0000000000000000, 0.0148253500000000, 0.0027882500000000 ] - [ 0.0000000000000000, 0.0146022700000000, 0.0006918200000000 ] - [ 0.0000000000000000, 0.0139856900000000, -0.0003950300000000 ] - [ 0.0000000000000000, 0.0193848300000000, 0.0032816200000000 ] - [ -0.0459559300000000, -0.0058059800000000, 0.0349859300000000 ] - [ -0.0458675900000000, -0.0057848900000000, 0.0347652100000000 ] - [ 0.0431031900000000, -0.0061326500000000, -0.0335962800000000 ] - [ 0.0455959600000000, -0.0057191700000000, -0.0349751400000000 ] - [ 0.0462849700000000, 0.0061306700000000, 0.0341634500000000 ] - [ 0.0463522300000000, 0.0052208800000000, 0.0332176500000000 ] - [ -0.0458032900000000, 0.0058603600000000, -0.0346537500000000 ] - [ -0.0458833700000000, 0.0058113800000000, -0.0346766600000000 ] - [ 0.0463818200000000, 0.0059056900000000, -0.0341148200000000 ] - [ 0.0459556500000000, 0.0058780100000000, -0.0347060200000000 ] - [ -0.0454231100000000, 0.0059170000000000, 0.0345140800000000 ] - [ -0.0457305400000000, 0.0058914000000000, 0.0346100200000000 ] - [ -0.0459540400000000, -0.0059414200000000, -0.0348243700000000 ] - [ -0.0460378700000000, -0.0056650100000000, -0.0349021300000000 ] - [ 0.0459993100000000, -0.0059083400000000, 0.0349412200000000 ] - [ 0.0458691500000000, -0.0057918900000000, 0.0350219400000000 ] - [ 0.0000000000000000, -0.0145979000000000, 0.0002980800000000 ] - [ 0.0000000000000000, -0.0146238400000000, 0.0002979200000000 ] - [ 0.0000000000000000, -0.0146942400000000, -0.0002624300000000 ] - [ 0.0000000000000000, -0.0146144100000000, -0.0003742300000000 ] - [ 0.0000000000000000, 0.0146215100000000, 0.0004154400000000 ] - [ 0.0000000000000000, 0.0146210000000000, 0.0003928900000000 ] - [ 0.0000000000000000, 0.0144350900000000, -0.0005412700000000 ] - [ 0.0000000000000000, 0.0146095400000000, -0.0004407100000000 ] - [ 0.0360773100000000, 0.0234784400000000, -0.0165102900000000 ] - [ 0.0361475800000000, 0.0231709900000000, -0.0158674400000000 ] - [ -0.0366437900000000, 0.0233018600000000, 0.0158995400000000 ] - [ -0.0361255200000000, 0.0231945900000000, 0.0158186300000000 ] - [ -0.0359913200000000, -0.0232312600000000, -0.0157785000000000 ] - [ -0.0359963500000000, -0.0232143000000000, -0.0158272900000000 ] - [ 0.0361862300000000, -0.0233249200000000, 0.0158079000000000 ] - [ 0.0363621100000000, -0.0229399200000000, 0.0158581700000000 ] - [ -0.0359028800000000, -0.0231482500000000, 0.0157198300000000 ] - [ -0.0360805600000000, -0.0232415200000000, 0.0158144400000000 ] - [ 0.0368037100000000, -0.0231043700000000, -0.0147302600000000 ] - [ 0.0363055100000000, -0.0232334600000000, -0.0157549500000000 ] - [ 0.0360044800000000, 0.0238626100000000, 0.0160794900000000 ] - [ 0.0349684000000000, 0.0223691900000000, 0.0158279500000000 ] - [ -0.0360757100000000, 0.0232257200000000, -0.0158717500000000 ] - [ -0.0361865000000000, 0.0231448500000000, -0.0158672500000000 ] - [ 0.0000000000000000, -0.0113180000000000, 0.0421674200000000 ] - [ 0.0000000000000000, -0.0099863100000000, 0.0352648800000000 ] - [ 0.0000000000000000, -0.0096561400000000, -0.0352785600000000 ] - [ 0.0000000000000000, -0.0095386500000000, -0.0361510200000000 ] - [ 0.0000000000000000, 0.0092578700000000, 0.0462557600000000 ] - [ 0.0000000000000000, 0.0095244000000000, 0.0350995700000000 ] - [ 0.0000000000000000, 0.0116930100000000, -0.0337000600000000 ] - [ 0.0000000000000000, 0.0097201500000000, -0.0334451400000000 ] - [ 0.0360757100000000, 0.0232257200000000, -0.0158717500000000 ] - [ 0.0361865000000000, 0.0231448500000000, -0.0158672500000000 ] - [ -0.0360044800000000, 0.0238626100000000, 0.0160794900000000 ] - [ -0.0349684000000000, 0.0223691900000000, 0.0158279500000000 ] - [ -0.0368037100000000, -0.0231043700000000, -0.0147302600000000 ] - [ -0.0363055100000000, -0.0232334600000000, -0.0157549500000000 ] - [ 0.0359028800000000, -0.0231482500000000, 0.0157198300000000 ] - [ 0.0360805600000000, -0.0232415200000000, 0.0158144400000000 ] - [ -0.0361862300000000, -0.0233249200000000, 0.0158079000000000 ] - [ -0.0363621100000000, -0.0229399200000000, 0.0158581700000000 ] - [ 0.0359913200000000, -0.0232312600000000, -0.0157785000000000 ] - [ 0.0359963500000000, -0.0232143000000000, -0.0158272900000000 ] - [ 0.0366437900000000, 0.0233018600000000, 0.0158995400000000 ] - [ 0.0361255200000000, 0.0231945900000000, 0.0158186300000000 ] - [ -0.0360773100000000, 0.0234784400000000, -0.0165102900000000 ] - [ -0.0361475800000000, 0.0231709900000000, -0.0158674400000000 ] - [ 0.0000000000000000, -0.0096589700000000, 0.0351081300000000 ] - [ 0.0000000000000000, -0.0095975700000000, 0.0351267900000000 ] - [ 0.0000000000000000, -0.0096153600000000, -0.0350843300000000 ] - [ 0.0000000000000000, -0.0096754800000000, -0.0351298500000000 ] - [ 0.0000000000000000, 0.0096680400000000, 0.0350843100000000 ] - [ 0.0000000000000000, 0.0096213100000000, 0.0350921100000000 ] - [ 0.0000000000000000, 0.0096160800000000, -0.0351539900000000 ] - [ 0.0000000000000000, 0.0095752900000000, -0.0350668000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0071570200000000, 0.0000673700000000, -0.0002214300000000 ] - [ -0.0071458200000000, 0.0000439700000000, -0.0001694400000000 ] - [ 0.0071990300000000, 0.0000242100000000, 0.0003271700000000 ] - [ 0.0067076400000000, -0.0000576600000000, 0.0002306600000000 ] - [ 0.0072645300000000, -0.0001419000000000, -0.0006269200000000 ] - [ -0.0032569700000000, -0.0101772200000000, -0.0126970800000000 ] - [ -0.0071480900000000, 0.0000146900000000, 0.0000446800000000 ] - [ -0.0071021800000000, 0.0000530500000000, 0.0000341000000000 ] - [ -0.0072645300000000, -0.0001419000000000, -0.0006269200000000 ] - [ 0.0032569700000000, -0.0101772200000000, -0.0126970800000000 ] - [ 0.0071480900000000, 0.0000146900000000, 0.0000446800000000 ] - [ 0.0071021800000000, 0.0000530500000000, 0.0000341000000000 ] - [ 0.0071570200000000, 0.0000673700000000, -0.0002214300000000 ] - [ 0.0071458200000000, 0.0000439700000000, -0.0001694400000000 ] - [ -0.0071990300000000, 0.0000242100000000, 0.0003271700000000 ] - [ -0.0067076400000000, -0.0000576600000000, 0.0002306600000000 ] - [ -0.0457306700000000, -0.0057393900000000, 0.0344758900000000 ] - [ -0.0458618500000000, -0.0058558200000000, 0.0343942900000000 ] - [ 0.0457787900000000, -0.0057050300000000, -0.0345942100000000 ] - [ 0.0456942900000000, -0.0059830900000000, -0.0345169300000000 ] - [ 0.0463123000000000, 0.0057300300000000, 0.0349017500000000 ] - [ 0.0460022100000000, 0.0057545000000000, 0.0348085500000000 ] - [ -0.0453481900000000, 0.0057419500000000, -0.0353035400000000 ] - [ -0.0457752900000000, 0.0057685900000000, -0.0347118000000000 ] - [ 0.0459302500000000, 0.0057865500000000, -0.0347648400000000 ] - [ 0.0458495600000000, 0.0058362000000000, -0.0347414200000000 ] - [ -0.0454480000000000, 0.0055139700000000, 0.0352612300000000 ] - [ -0.0453895700000000, 0.0064222900000000, 0.0362113800000000 ] - [ -0.0486351500000000, -0.0055176400000000, -0.0358344400000000 ] - [ -0.0461376800000000, -0.0059268200000000, -0.0344431600000000 ] - [ 0.0457768700000000, -0.0058409300000000, 0.0344301900000000 ] - [ 0.0458658900000000, -0.0058625400000000, 0.0346526000000000 ] - [ 0.0000000000000000, 0.0097111400000000, 0.0538512600000000 ] - [ 0.0000000000000000, -0.0148327400000000, 0.0016277000000000 ] - [ 0.0000000000000000, -0.0149804300000000, -0.0010671300000000 ] - [ 0.0000000000000000, -0.0140278700000000, -0.0010670500000000 ] - [ 0.0000000000000000, 0.0144447400000000, -0.0019986400000000 ] - [ 0.0000000000000000, 0.0146670400000000, 0.0000949500000000 ] - [ 0.0000000000000000, 0.0152885000000000, -0.0003982400000000 ] - [ 0.0000000000000000, 0.0099211300000000, -0.0040549900000000 ] - [ -0.0457768700000000, -0.0058409300000000, 0.0344301900000000 ] - [ -0.0458658900000000, -0.0058625400000000, 0.0346526000000000 ] - [ 0.0486351500000000, -0.0055176400000000, -0.0358344400000000 ] - [ 0.0461376800000000, -0.0059268200000000, -0.0344431600000000 ] - [ 0.0454480000000000, 0.0055139700000000, 0.0352612300000000 ] - [ 0.0453895700000000, 0.0064222900000000, 0.0362113800000000 ] - [ -0.0459302500000000, 0.0057865500000000, -0.0347648400000000 ] - [ -0.0458495600000000, 0.0058362000000000, -0.0347414200000000 ] - [ 0.0453481900000000, 0.0057419500000000, -0.0353035400000000 ] - [ 0.0457752900000000, 0.0057685900000000, -0.0347118000000000 ] - [ -0.0463123000000000, 0.0057300300000000, 0.0349017500000000 ] - [ -0.0460022100000000, 0.0057545000000000, 0.0348085500000000 ] - [ -0.0457787900000000, -0.0057050300000000, -0.0345942100000000 ] - [ -0.0456942900000000, -0.0059830900000000, -0.0345169300000000 ] - [ 0.0457306700000000, -0.0057393900000000, 0.0344758900000000 ] - [ 0.0458618500000000, -0.0058558200000000, 0.0343942900000000 ] - [ 0.0000000000000000, -0.0146696400000000, 0.0004903400000000 ] - [ 0.0000000000000000, -0.0146437700000000, 0.0004900900000000 ] - [ 0.0000000000000000, -0.0145728500000000, -0.0005261200000000 ] - [ 0.0000000000000000, -0.0146527300000000, -0.0004137700000000 ] - [ 0.0000000000000000, 0.0146456100000000, 0.0003726700000000 ] - [ 0.0000000000000000, 0.0146459300000000, 0.0003952700000000 ] - [ 0.0000000000000000, 0.0148321000000000, -0.0002467200000000 ] - [ 0.0000000000000000, 0.0146572800000000, -0.0003469300000000 ] - [ 0.0361122100000000, 0.0229282900000000, -0.0151242600000000 ] - [ 0.0360435200000000, 0.0232384700000000, -0.0157707300000000 ] - [ -0.0355430600000000, 0.0231073200000000, 0.0157405200000000 ] - [ -0.0360667800000000, 0.0232148400000000, 0.0158207900000000 ] - [ -0.0362008500000000, -0.0231768300000000, -0.0158608700000000 ] - [ -0.0361935500000000, -0.0231948400000000, -0.0158122600000000 ] - [ 0.0360047000000000, -0.0230836300000000, 0.0158293800000000 ] - [ 0.0358258200000000, -0.0234726100000000, 0.0157785500000000 ] - [ -0.0362898600000000, -0.0232610100000000, 0.0159199400000000 ] - [ -0.0361122100000000, -0.0231677900000000, 0.0158241100000000 ] - [ 0.0353866100000000, -0.0233056200000000, -0.0169231100000000 ] - [ 0.0358857100000000, -0.0231729200000000, -0.0158861500000000 ] - [ 0.0361886200000000, 0.0225428300000000, 0.0155606500000000 ] - [ 0.0372239500000000, 0.0240448600000000, 0.0158152200000000 ] - [ -0.0361172000000000, 0.0231834900000000, -0.0157665300000000 ] - [ -0.0360060700000000, 0.0232644500000000, -0.0157713300000000 ] - [ 0.0000000000000000, -0.0080616400000000, 0.0283634800000000 ] - [ 0.0000000000000000, -0.0093097700000000, 0.0349318200000000 ] - [ 0.0000000000000000, -0.0096409600000000, -0.0349146100000000 ] - [ 0.0000000000000000, -0.0097644900000000, -0.0340444500000000 ] - [ 0.0000000000000000, 0.0100403600000000, 0.0235076500000000 ] - [ 0.0000000000000000, 0.0097731900000000, 0.0350968100000000 ] - [ 0.0000000000000000, 0.0076120000000000, -0.0364758400000000 ] - [ 0.0000000000000000, 0.0095725200000000, -0.0367361100000000 ] - [ 0.0361172000000000, 0.0231834900000000, -0.0157665300000000 ] - [ 0.0360060700000000, 0.0232644500000000, -0.0157713300000000 ] - [ -0.0361886200000000, 0.0225428300000000, 0.0155606500000000 ] - [ -0.0372239500000000, 0.0240448600000000, 0.0158152200000000 ] - [ -0.0353866100000000, -0.0233056200000000, -0.0169231100000000 ] - [ -0.0358857100000000, -0.0231729200000000, -0.0158861500000000 ] - [ 0.0362898600000000, -0.0232610100000000, 0.0159199400000000 ] - [ 0.0361122100000000, -0.0231677900000000, 0.0158241100000000 ] - [ -0.0360047000000000, -0.0230836300000000, 0.0158293800000000 ] - [ -0.0358258200000000, -0.0234726100000000, 0.0157785500000000 ] - [ 0.0362008500000000, -0.0231768300000000, -0.0158608700000000 ] - [ 0.0361935500000000, -0.0231948400000000, -0.0158122600000000 ] - [ 0.0355430600000000, 0.0231073200000000, 0.0157405200000000 ] - [ 0.0360667800000000, 0.0232148400000000, 0.0158207900000000 ] - [ -0.0361122100000000, 0.0229282900000000, -0.0151242600000000 ] - [ -0.0360435200000000, 0.0232384700000000, -0.0157707300000000 ] - [ 0.0000000000000000, -0.0096402800000000, 0.0350872200000000 ] - [ 0.0000000000000000, -0.0097015500000000, 0.0350682700000000 ] - [ 0.0000000000000000, -0.0096839300000000, -0.0351099500000000 ] - [ 0.0000000000000000, -0.0096236700000000, -0.0350650100000000 ] - [ 0.0000000000000000, 0.0096314000000000, 0.0351109900000000 ] - [ 0.0000000000000000, 0.0096779400000000, 0.0351031300000000 ] - [ 0.0000000000000000, 0.0096842100000000, -0.0350399000000000 ] - [ 0.0000000000000000, 0.0097239200000000, -0.0351285900000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0071649900000000, 0.0000417900000000, -0.0001495700000000 ] - [ -0.0069296800000000, 0.0001036500000000, -0.0000645000000000 ] - [ 0.0092846100000000, 0.0067504800000000, -0.0059898100000000 ] - [ 0.0070455000000000, -0.0000684500000000, 0.0003229100000000 ] - [ 0.0070603600000000, 0.0000008100000000, -0.0000210400000000 ] - [ 0.0072259500000000, 0.0000957000000000, 0.0000686700000000 ] - [ -0.0071519900000000, -0.0001315000000000, -0.0000283800000000 ] - [ -0.0054038600000000, 0.0009560600000000, 0.0011844200000000 ] - [ -0.0070832900000000, 0.0000414700000000, -0.0000256600000000 ] - [ -0.0071133600000000, -0.0000934400000000, 0.0001352900000000 ] - [ 0.0074333100000000, -0.0000073600000000, 0.0001422500000000 ] - [ 0.0076196200000000, -0.0000869600000000, -0.0000104600000000 ] - [ 0.0074098700000000, -0.0001649600000000, -0.0000247200000000 ] - [ 0.0072595800000000, 0.0000386900000000, 0.0000112100000000 ] - [ -0.0057903000000000, 0.0013093300000000, -0.0012950500000000 ] - [ -0.0070641800000000, -0.0001009900000000, -0.0000148700000000 ] - [ -0.0449421300000000, -0.0051731300000000, 0.0345719200000000 ] - [ -0.0449631000000000, -0.0072460900000000, 0.0341281800000000 ] - [ 0.0458635800000000, -0.0055168200000000, -0.0342732800000000 ] - [ 0.0457959500000000, -0.0062809200000000, -0.0342821000000000 ] - [ 0.0459445000000000, 0.0057729900000000, 0.0347972300000000 ] - [ 0.0460046200000000, 0.0055470200000000, 0.0347611200000000 ] - [ -0.0441340600000000, 0.0061374100000000, -0.0350752700000000 ] - [ -0.0455178700000000, 0.0059282100000000, -0.0345711700000000 ] - [ 0.0461766500000000, 0.0061133200000000, -0.0350433200000000 ] - [ 0.0460244700000000, 0.0049380400000000, -0.0358347300000000 ] - [ -0.0455909400000000, 0.0057848800000000, 0.0346807000000000 ] - [ -0.0455488600000000, 0.0061032700000000, 0.0345658600000000 ] - [ -0.0451484600000000, -0.0059836600000000, -0.0336716800000000 ] - [ -0.0456400900000000, -0.0058386300000000, -0.0348275600000000 ] - [ 0.0560677800000000, -0.0057507800000000, 0.0352687900000000 ] - [ 0.0458208700000000, -0.0059058600000000, 0.0347053600000000 ] - [ -0.0001541100000000, -0.0146660400000000, 0.0003765100000000 ] - [ -0.0000062900000000, -0.0146835500000000, 0.0004464400000000 ] - [ 0.0001815800000000, -0.0155051700000000, 0.0007285800000000 ] - [ 0.0001857400000000, -0.0143711500000000, -0.0003019600000000 ] - [ 0.0007246700000000, 0.0133311300000000, 0.0011276900000000 ] - [ -0.0000176200000000, 0.0144354300000000, 0.0006035400000000 ] - [ 0.0000667900000000, 0.0144517600000000, -0.0004842300000000 ] - [ 0.0000898200000000, 0.0147551500000000, -0.0006596300000000 ] - [ -0.0467670700000000, -0.0057961200000000, 0.0347118600000000 ] - [ -0.0462757800000000, -0.0059204600000000, 0.0347359600000000 ] - [ 0.0453903800000000, -0.0057125800000000, -0.0350557700000000 ] - [ 0.0457576500000000, -0.0058912600000000, -0.0347555300000000 ] - [ 0.0456975600000000, 0.0058014300000000, 0.0347865400000000 ] - [ 0.0457628500000000, 0.0059384100000000, 0.0346661900000000 ] - [ -0.0462373500000000, 0.0058101400000000, -0.0347088100000000 ] - [ -0.0464393000000000, 0.0057695000000000, -0.0348915300000000 ] - [ 0.0447098000000000, 0.0059579900000000, -0.0339414800000000 ] - [ 0.0456492800000000, 0.0057677200000000, -0.0346978600000000 ] - [ -0.0463845500000000, 0.0057766700000000, 0.0347066200000000 ] - [ -0.0460710600000000, 0.0057569000000000, 0.0347219700000000 ] - [ -0.0461814400000000, -0.0057342900000000, -0.0347706900000000 ] - [ -0.0461368300000000, -0.0058174700000000, -0.0347058400000000 ] - [ 0.0449088600000000, -0.0065967700000000, 0.0345466300000000 ] - [ 0.0452663700000000, -0.0056761800000000, 0.0346192800000000 ] - [ -0.0000959000000000, -0.0145554000000000, 0.0004845100000000 ] - [ -0.0001377300000000, -0.0146952900000000, 0.0003733800000000 ] - [ -0.0010029600000000, -0.0144543000000000, -0.0009422400000000 ] - [ -0.0000694800000000, -0.0147032800000000, -0.0004242600000000 ] - [ -0.0004330600000000, 0.0148686600000000, 0.0002897000000000 ] - [ -0.0011032000000000, 0.0141834700000000, 0.0002950400000000 ] - [ -0.0005168900000000, 0.0148794700000000, -0.0002001300000000 ] - [ -0.0001142800000000, 0.0146051000000000, -0.0003779900000000 ] - [ 0.0091454700000000, 0.0202188700000000, -0.0121191400000000 ] - [ 0.0365008500000000, 0.0232296800000000, -0.0155908700000000 ] - [ -0.0345126000000000, 0.0233080200000000, 0.0124523100000000 ] - [ -0.0362958400000000, 0.0232303200000000, 0.0158393300000000 ] - [ -0.0363429800000000, -0.0231113800000000, -0.0158123600000000 ] - [ -0.0364169700000000, -0.0232168500000000, -0.0155927300000000 ] - [ 0.0357192100000000, -0.0231544400000000, 0.0158766900000000 ] - [ 0.0347696600000000, -0.0233272400000000, 0.0158031700000000 ] - [ -0.0355791600000000, -0.0237147500000000, 0.0183796800000000 ] - [ -0.0363710900000000, -0.0228608300000000, 0.0157849000000000 ] - [ 0.0364175100000000, -0.0231163500000000, -0.0158101900000000 ] - [ 0.0358072700000000, -0.0232538100000000, -0.0158029700000000 ] - [ 0.0355433300000000, 0.0232064000000000, 0.0158498100000000 ] - [ 0.0355432400000000, 0.0231662800000000, 0.0158966300000000 ] - [ -0.0350097000000000, 0.0203508300000000, -0.0158697100000000 ] - [ -0.0350104300000000, 0.0260860600000000, -0.0159028900000000 ] - [ 0.0013924600000000, -0.0092179500000000, 0.0372799500000000 ] - [ 0.0000143100000000, -0.0096885900000000, 0.0350563900000000 ] - [ -0.0001806200000000, -0.0087824300000000, -0.0351249000000000 ] - [ 0.0027441000000000, -0.0123437700000000, -0.0347195500000000 ] - [ 0.0001254500000000, 0.0094550800000000, 0.0339109200000000 ] - [ 0.0000128200000000, 0.0098176200000000, 0.0350514900000000 ] - [ -0.0001130800000000, 0.0095892100000000, -0.0353236200000000 ] - [ -0.0000299500000000, 0.0096577200000000, -0.0351426600000000 ] - [ 0.0366251000000000, 0.0231688600000000, -0.0157897700000000 ] - [ 0.0366241800000000, 0.0232740100000000, -0.0158277700000000 ] - [ -0.0359205700000000, 0.0232464500000000, 0.0160444800000000 ] - [ -0.0359207800000000, 0.0231314300000000, 0.0159256000000000 ] - [ -0.0358113900000000, -0.0232684300000000, -0.0159542000000000 ] - [ -0.0359060600000000, -0.0231918300000000, -0.0158234300000000 ] - [ 0.0368295800000000, -0.0233051000000000, 0.0158215000000000 ] - [ 0.0363212600000000, -0.0231069000000000, 0.0158316200000000 ] - [ -0.0356941700000000, -0.0229487800000000, 0.0155963400000000 ] - [ -0.0358290900000000, -0.0234687900000000, 0.0158016200000000 ] - [ 0.0363317500000000, -0.0232158700000000, -0.0158650800000000 ] - [ 0.0362877100000000, -0.0231919200000000, -0.0157481000000000 ] - [ 0.0365385600000000, 0.0231873200000000, 0.0157823900000000 ] - [ 0.0362859300000000, 0.0232125700000000, 0.0158235800000000 ] - [ -0.0346618300000000, 0.0230081100000000, -0.0156456300000000 ] - [ -0.0359330000000000, 0.0233946600000000, -0.0157869900000000 ] - [ 0.0001379900000000, -0.0097280300000000, 0.0350454800000000 ] - [ 0.0003152400000000, -0.0094585300000000, 0.0347617000000000 ] - [ 0.0016212300000000, -0.0100217600000000, -0.0352112100000000 ] - [ 0.0000885800000000, -0.0094534500000000, -0.0351266000000000 ] - [ 0.0001337400000000, 0.0093708400000000, 0.0351818100000000 ] - [ 0.0002982600000000, 0.0098892800000000, 0.0353532900000000 ] - [ 0.0001552300000000, 0.0096520900000000, -0.0349023700000000 ] - [ 0.0001127800000000, 0.0096729400000000, -0.0351011700000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0071083500000000, -0.0000407700000000, 0.0001487600000000 ] - [ -0.0073405300000000, -0.0001032800000000, 0.0000641600000000 ] - [ 0.0049929200000000, -0.0068125300000000, 0.0060422900000000 ] - [ 0.0072358500000000, 0.0000635600000000, -0.0003286600000000 ] - [ 0.0072145900000000, -0.0000015300000000, 0.0000205400000000 ] - [ 0.0070554900000000, -0.0001013000000000, -0.0000639600000000 ] - [ -0.0071204300000000, 0.0001313900000000, 0.0000265400000000 ] - [ -0.0088435800000000, -0.0009670400000000, -0.0011943600000000 ] - [ -0.0071885400000000, -0.0000419000000000, 0.0000258900000000 ] - [ -0.0071572400000000, 0.0000953400000000, -0.0001365300000000 ] - [ 0.0068392500000000, 0.0000071500000000, -0.0001427100000000 ] - [ 0.0066516600000000, 0.0000875000000000, 0.0000104100000000 ] - [ 0.0068629300000000, 0.0001639500000000, 0.0000246500000000 ] - [ 0.0070131400000000, -0.0000385800000000, -0.0000112700000000 ] - [ -0.0084997100000000, -0.0013104400000000, 0.0012924300000000 ] - [ -0.0072073800000000, 0.0001018700000000, 0.0000161500000000 ] - [ -0.0467740900000000, -0.0064468200000000, 0.0348489200000000 ] - [ -0.0467412000000000, -0.0044050700000000, 0.0352860000000000 ] - [ 0.0458706800000000, -0.0061292000000000, -0.0351426000000000 ] - [ 0.0459365000000000, -0.0053696700000000, -0.0351342400000000 ] - [ 0.0457931900000000, 0.0058726900000000, 0.0346189700000000 ] - [ 0.0457297900000000, 0.0060976000000000, 0.0346581300000000 ] - [ -0.0475854500000000, 0.0055131900000000, -0.0343782500000000 ] - [ -0.0462172300000000, 0.0057210000000000, -0.0348449300000000 ] - [ 0.0455569600000000, 0.0055364500000000, -0.0343770500000000 ] - [ 0.0457071400000000, 0.0067002200000000, -0.0335926900000000 ] - [ -0.0461429900000000, 0.0058626200000000, 0.0347367000000000 ] - [ -0.0461850600000000, 0.0055494900000000, 0.0348474900000000 ] - [ -0.0465598500000000, -0.0056617200000000, -0.0357401900000000 ] - [ -0.0460947700000000, -0.0058067100000000, -0.0345934400000000 ] - [ 0.0361479500000000, -0.0058800000000000, 0.0342028800000000 ] - [ 0.0459162500000000, -0.0057430300000000, 0.0347149000000000 ] - [ 0.0001561500000000, -0.0146006700000000, 0.0004119300000000 ] - [ 0.0000051200000000, -0.0145826700000000, 0.0003412200000000 ] - [ -0.0001896000000000, -0.0137537500000000, -0.0015268500000000 ] - [ -0.0001917600000000, -0.0149003700000000, -0.0004861000000000 ] - [ -0.0008679700000000, 0.0158918400000000, -0.0002887200000000 ] - [ 0.0000191800000000, 0.0148315900000000, 0.0001844900000000 ] - [ -0.0000686400000000, 0.0148169100000000, -0.0003025700000000 ] - [ -0.0000942500000000, 0.0145115200000000, -0.0001236700000000 ] - [ -0.0449630900000000, -0.0058505500000000, 0.0347061300000000 ] - [ -0.0454568800000000, -0.0057268000000000, 0.0346826700000000 ] - [ 0.0463461500000000, -0.0059351900000000, -0.0343595800000000 ] - [ 0.0459745200000000, -0.0057565200000000, -0.0346636100000000 ] - [ 0.0460357200000000, 0.0058458200000000, 0.0346318600000000 ] - [ 0.0459689900000000, 0.0057084200000000, 0.0347532500000000 ] - [ -0.0454956000000000, 0.0058369600000000, -0.0347103800000000 ] - [ -0.0452939800000000, 0.0058770400000000, -0.0345272800000000 ] - [ 0.0470254500000000, 0.0056894900000000, -0.0354773300000000 ] - [ 0.0460835100000000, 0.0058789600000000, -0.0347215900000000 ] - [ -0.0453475100000000, 0.0058707200000000, 0.0347119600000000 ] - [ -0.0456623000000000, 0.0058902800000000, 0.0346970300000000 ] - [ -0.0455518000000000, -0.0059125900000000, -0.0346481200000000 ] - [ -0.0455962600000000, -0.0058300400000000, -0.0347127200000000 ] - [ 0.0468221400000000, -0.0050535700000000, 0.0348709000000000 ] - [ 0.0464723700000000, -0.0059718700000000, 0.0347983200000000 ] - [ 0.0000965400000000, -0.0147114700000000, 0.0003040100000000 ] - [ 0.0001372900000000, -0.0145713900000000, 0.0004146800000000 ] - [ 0.0010052500000000, -0.0148128300000000, 0.0001585300000000 ] - [ 0.0000688600000000, -0.0145637600000000, -0.0003638900000000 ] - [ 0.0004331400000000, 0.0143990400000000, 0.0004988900000000 ] - [ 0.0011059900000000, 0.0150881300000000, 0.0004932200000000 ] - [ 0.0005154800000000, 0.0143888100000000, -0.0005876000000000 ] - [ 0.0001141200000000, 0.0146616600000000, -0.0004103500000000 ] - [ 0.0626497600000000, 0.0262737900000000, -0.0196004200000000 ] - [ 0.0356803800000000, 0.0231765800000000, -0.0160476600000000 ] - [ -0.0376837600000000, 0.0231026300000000, 0.0191624800000000 ] - [ -0.0358970900000000, 0.0231797400000000, 0.0157997700000000 ] - [ -0.0358502200000000, -0.0232962900000000, -0.0158256900000000 ] - [ -0.0357774700000000, -0.0231932400000000, -0.0160439700000000 ] - [ 0.0364740600000000, -0.0232554900000000, 0.0157603500000000 ] - [ 0.0374216900000000, -0.0230902500000000, 0.0158214200000000 ] - [ -0.0366106300000000, -0.0226961700000000, 0.0132715300000000 ] - [ -0.0358221400000000, -0.0235459300000000, 0.0158518700000000 ] - [ 0.0357630400000000, -0.0232933500000000, -0.0158227900000000 ] - [ 0.0363833400000000, -0.0231568100000000, -0.0158354100000000 ] - [ 0.0366489200000000, 0.0232114400000000, 0.0157946600000000 ] - [ 0.0366487900000000, 0.0232328600000000, 0.0157506100000000 ] - [ -0.0371833400000000, 0.0260407700000000, -0.0157692900000000 ] - [ -0.0371842000000000, 0.0203400000000000, -0.0157372900000000 ] - [ -0.0014071800000000, -0.0100897900000000, 0.0328861500000000 ] - [ -0.0000130100000000, -0.0096108300000000, 0.0351388400000000 ] - [ 0.0001815400000000, -0.0105206100000000, -0.0350669300000000 ] - [ -0.0027675000000000, -0.0069245400000000, -0.0354773000000000 ] - [ -0.0001331300000000, 0.0098413000000000, 0.0362911900000000 ] - [ -0.0000114900000000, 0.0094797100000000, 0.0351429000000000 ] - [ 0.0001148400000000, 0.0097099900000000, -0.0348692100000000 ] - [ 0.0000326700000000, 0.0096402500000000, -0.0350516500000000 ] - [ 0.0355670000000000, 0.0232400600000000, -0.0158481200000000 ] - [ 0.0355662200000000, 0.0231347300000000, -0.0158108300000000 ] - [ -0.0362697300000000, 0.0231608500000000, 0.0155946400000000 ] - [ -0.0362699200000000, 0.0232793000000000, 0.0157117800000000 ] - [ -0.0363803700000000, -0.0231401500000000, -0.0156837900000000 ] - [ -0.0362856500000000, -0.0232171600000000, -0.0158149000000000 ] - [ 0.0353601800000000, -0.0231030200000000, 0.0158167800000000 ] - [ 0.0358711400000000, -0.0233022700000000, 0.0158070200000000 ] - [ -0.0365004600000000, -0.0234606200000000, 0.0160422500000000 ] - [ -0.0363627100000000, -0.0229392000000000, 0.0158380800000000 ] - [ 0.0358601000000000, -0.0231937200000000, -0.0157730000000000 ] - [ 0.0359047400000000, -0.0232167300000000, -0.0158903600000000 ] - [ 0.0356517300000000, 0.0232221700000000, 0.0158562100000000 ] - [ 0.0359064600000000, 0.0231964500000000, 0.0158147300000000 ] - [ -0.0375368900000000, 0.0233978200000000, -0.0159888600000000 ] - [ -0.0362590700000000, 0.0230154300000000, -0.0158509500000000 ] - [ -0.0001380000000000, -0.0095710800000000, 0.0351490400000000 ] - [ -0.0003140900000000, -0.0098399200000000, 0.0354322900000000 ] - [ -0.0016079800000000, -0.0092805200000000, -0.0349809400000000 ] - [ -0.0000889700000000, -0.0098458700000000, -0.0350670200000000 ] - [ -0.0001333800000000, 0.0099287100000000, 0.0350124000000000 ] - [ -0.0002947800000000, 0.0094092500000000, 0.0348409800000000 ] - [ -0.0001553900000000, 0.0096458800000000, -0.0352922000000000 ] - [ -0.0001122700000000, 0.0096262900000000, -0.0350930100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0071873700000000, -0.0001857000000000, 0.0001053000000000 ] - [ -0.0070539600000000, 0.0001225000000000, -0.0000805800000000 ] - [ 0.0142144900000000, 0.0037753400000000, -0.0068527600000000 ] - [ 0.0056158100000000, 0.0018589700000000, 0.0013776100000000 ] - [ 0.0069399300000000, 0.0001908000000000, 0.0001346700000000 ] - [ 0.0072764600000000, 0.0001523700000000, 0.0000544200000000 ] - [ -0.0071745200000000, 0.0001100500000000, 0.0001688700000000 ] - [ -0.0070437100000000, -0.0000833400000000, -0.0002551600000000 ] - [ -0.0070749800000000, 0.0002290200000000, 0.0000245900000000 ] - [ -0.0072634800000000, -0.0002002900000000, -0.0000049100000000 ] - [ 0.0071370400000000, 0.0000696000000000, 0.0000405200000000 ] - [ 0.0071434600000000, -0.0000563300000000, -0.0000298100000000 ] - [ 0.0071202700000000, -0.0000258700000000, -0.0000152600000000 ] - [ 0.0071642700000000, 0.0000320100000000, 0.0000173700000000 ] - [ -0.0069927000000000, 0.0001978800000000, 0.0001768000000000 ] - [ -0.0074247000000000, -0.0000351700000000, -0.0000459200000000 ] - [ -0.0461135600000000, -0.0004527500000000, 0.0350240800000000 ] - [ -0.0461110700000000, 0.0007681900000000, 0.0351859800000000 ] - [ 0.0462455300000000, -0.0058756000000000, -0.0351124400000000 ] - [ 0.0455096600000000, -0.0059792100000000, -0.0343919200000000 ] - [ 0.0459511900000000, 0.0059561700000000, 0.0346840100000000 ] - [ 0.0458506500000000, 0.0057039200000000, 0.0346987100000000 ] - [ -0.0458555400000000, 0.0062744000000000, -0.0357343200000000 ] - [ -0.0458603800000000, 0.0041112200000000, -0.0354790500000000 ] - [ 0.0460979700000000, 0.0056206700000000, -0.0344870000000000 ] - [ 0.0452726100000000, 0.0060092400000000, -0.0350314700000000 ] - [ -0.0460414100000000, 0.0050629500000000, 0.0346769900000000 ] - [ -0.0458465700000000, 0.0054166400000000, 0.0346782700000000 ] - [ -0.0456811900000000, -0.0060660200000000, -0.0344622200000000 ] - [ -0.0456347300000000, -0.0069816900000000, -0.0347792600000000 ] - [ 0.0457756500000000, -0.0050567800000000, 0.0347161800000000 ] - [ 0.0458780300000000, -0.0065919900000000, 0.0346444900000000 ] - [ 0.0002034900000000, -0.0143721400000000, 0.0006687900000000 ] - [ 0.0001352600000000, -0.0147925900000000, 0.0003608400000000 ] - [ -0.0010512600000000, -0.0150740200000000, 0.0004418500000000 ] - [ 0.0009035600000000, -0.0143241200000000, -0.0010564200000000 ] - [ 0.0000994000000000, 0.0154663100000000, 0.0002939100000000 ] - [ 0.0007873000000000, 0.0137259400000000, 0.0004253100000000 ] - [ -0.0002764200000000, 0.0144715700000000, -0.0005141200000000 ] - [ 0.0001079000000000, 0.0149839300000000, -0.0001252300000000 ] - [ -0.0459682700000000, -0.0058560900000000, 0.0347212400000000 ] - [ -0.0457495500000000, -0.0059814800000000, 0.0346734100000000 ] - [ 0.0458333100000000, -0.0056697400000000, -0.0348268500000000 ] - [ 0.0458719800000000, -0.0059134400000000, -0.0346481200000000 ] - [ 0.0457283700000000, 0.0057827800000000, 0.0347805700000000 ] - [ 0.0460368000000000, 0.0059249400000000, 0.0346699900000000 ] - [ -0.0459189000000000, 0.0057623300000000, -0.0347168900000000 ] - [ -0.0458355600000000, 0.0059030900000000, -0.0347338800000000 ] - [ 0.0455262000000000, 0.0060156300000000, -0.0345069700000000 ] - [ 0.0461359900000000, 0.0056533200000000, -0.0348543000000000 ] - [ -0.0458341900000000, 0.0058703500000000, 0.0346855600000000 ] - [ -0.0458731200000000, 0.0057795700000000, 0.0347064400000000 ] - [ -0.0458567500000000, -0.0058098700000000, -0.0347199500000000 ] - [ -0.0458833300000000, -0.0058103400000000, -0.0347262900000000 ] - [ 0.0455742800000000, -0.0058112500000000, 0.0347366200000000 ] - [ 0.0461554300000000, -0.0058875000000000, 0.0347274700000000 ] - [ 0.0001059400000000, -0.0146230500000000, 0.0003343800000000 ] - [ -0.0000876300000000, -0.0146191400000000, 0.0004150000000000 ] - [ -0.0000730000000000, -0.0145501100000000, -0.0004900200000000 ] - [ 0.0000157000000000, -0.0146844500000000, -0.0003838700000000 ] - [ 0.0000050200000000, 0.0144688200000000, 0.0004214600000000 ] - [ -0.0000133000000000, 0.0147965000000000, 0.0004042600000000 ] - [ 0.0000266000000000, 0.0146820000000000, -0.0003377700000000 ] - [ -0.0000419600000000, 0.0145696400000000, -0.0004306900000000 ] - [ 0.0331502500000000, -0.0045814100000000, -0.0120450300000000 ] - [ 0.0361198900000000, 0.0259330000000000, -0.0159885100000000 ] - [ -0.0362038900000000, 0.0225888700000000, 0.0157948200000000 ] - [ -0.0361202700000000, 0.0234041800000000, 0.0158117300000000 ] - [ -0.0360040400000000, -0.0231206200000000, -0.0157980500000000 ] - [ -0.0361087100000000, -0.0232610600000000, -0.0157712200000000 ] - [ 0.0360445500000000, -0.0222571200000000, 0.0147811800000000 ] - [ 0.0362137200000000, -0.0218809000000000, 0.0189836300000000 ] - [ -0.0366081200000000, -0.0235897100000000, 0.0155093200000000 ] - [ -0.0357536300000000, -0.0229969400000000, 0.0158663600000000 ] - [ 0.0360033200000000, -0.0218812200000000, -0.0158286500000000 ] - [ 0.0361436700000000, -0.0227800000000000, -0.0155631400000000 ] - [ 0.0360630600000000, 0.0247794600000000, 0.0182053300000000 ] - [ 0.0360944000000000, 0.0247900900000000, 0.0134659400000000 ] - [ -0.0389563200000000, 0.0249665500000000, -0.0157418100000000 ] - [ -0.0332387300000000, 0.0249780400000000, -0.0158772700000000 ] - [ 0.0004460200000000, -0.0100276800000000, 0.0356538000000000 ] - [ -0.0001576400000000, -0.0094304900000000, 0.0347589800000000 ] - [ 0.0010733200000000, -0.0092000300000000, -0.0349233100000000 ] - [ -0.0033418600000000, -0.0092392200000000, -0.0353861700000000 ] - [ 0.0000342200000000, 0.0089737700000000, 0.0348792000000000 ] - [ -0.0002963200000000, 0.0102458100000000, 0.0353433500000000 ] - [ -0.0001030600000000, 0.0095736400000000, -0.0353688800000000 ] - [ -0.0000497400000000, 0.0096298700000000, -0.0348527800000000 ] - [ 0.0361654500000000, 0.0232480800000000, -0.0158033500000000 ] - [ 0.0360596500000000, 0.0232474000000000, -0.0158256200000000 ] - [ -0.0360220400000000, 0.0231990500000000, 0.0158364400000000 ] - [ -0.0361392400000000, 0.0231992800000000, 0.0158105500000000 ] - [ -0.0361600900000000, -0.0232959700000000, -0.0158753500000000 ] - [ -0.0360835400000000, -0.0231308000000000, -0.0157309500000000 ] - [ 0.0361964400000000, -0.0232695600000000, 0.0158493400000000 ] - [ 0.0359980900000000, -0.0231733400000000, 0.0158048900000000 ] - [ -0.0358401800000000, -0.0230490000000000, 0.0158303900000000 ] - [ -0.0363619600000000, -0.0233745800000000, 0.0158186300000000 ] - [ 0.0361067500000000, -0.0231544700000000, -0.0158268900000000 ] - [ 0.0360833700000000, -0.0232634000000000, -0.0158211500000000 ] - [ 0.0360781500000000, 0.0231285000000000, 0.0157941400000000 ] - [ 0.0361039400000000, 0.0232487200000000, 0.0158196500000000 ] - [ -0.0359007600000000, 0.0231131400000000, -0.0158123200000000 ] - [ -0.0362852500000000, 0.0233688500000000, -0.0158769800000000 ] - [ -0.0000937400000000, -0.0096000600000000, 0.0350575800000000 ] - [ 0.0000754700000000, -0.0097205600000000, 0.0351237300000000 ] - [ -0.0001357300000000, -0.0094485900000000, -0.0350710200000000 ] - [ 0.0000715400000000, -0.0095947600000000, -0.0351064700000000 ] - [ -0.0000376300000000, 0.0096139900000000, 0.0351625200000000 ] - [ 0.0000577500000000, 0.0096440400000000, 0.0350521000000000 ] - [ -0.0000231500000000, 0.0095653300000000, -0.0350282400000000 ] - [ 0.0000202100000000, 0.0097332200000000, -0.0351329700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0070844200000000, 0.0001889200000000, -0.0001070600000000 ] - [ -0.0072179300000000, -0.0001216900000000, 0.0000797600000000 ] - [ -0.0000327200000000, -0.0037886300000000, 0.0069342800000000 ] - [ 0.0086605100000000, -0.0018287200000000, -0.0013852700000000 ] - [ 0.0073291600000000, -0.0001896400000000, -0.0001370500000000 ] - [ 0.0070016800000000, -0.0001554100000000, -0.0000527000000000 ] - [ -0.0070968200000000, -0.0001088200000000, -0.0001682200000000 ] - [ -0.0072322800000000, 0.0000769900000000, 0.0002456800000000 ] - [ -0.0071982000000000, -0.0002304600000000, -0.0000247500000000 ] - [ -0.0070101000000000, 0.0001988300000000, 0.0000042700000000 ] - [ 0.0071348900000000, -0.0000697400000000, -0.0000411600000000 ] - [ 0.0071270600000000, 0.0000561700000000, 0.0000293800000000 ] - [ 0.0071513500000000, 0.0000270300000000, 0.0000154600000000 ] - [ 0.0071082300000000, -0.0000320400000000, -0.0000175000000000 ] - [ -0.0072790300000000, -0.0001979000000000, -0.0001786700000000 ] - [ -0.0068483100000000, 0.0000374700000000, 0.0000418900000000 ] - [ -0.0456548300000000, -0.0115338200000000, 0.0344110900000000 ] - [ -0.0456802100000000, -0.0120129000000000, 0.0342706700000000 ] - [ 0.0454820000000000, -0.0057733400000000, -0.0343012000000000 ] - [ 0.0462187300000000, -0.0056667300000000, -0.0350235900000000 ] - [ 0.0457857400000000, 0.0056897900000000, 0.0347354100000000 ] - [ 0.0458834700000000, 0.0059440900000000, 0.0347212700000000 ] - [ -0.0458688300000000, 0.0053795900000000, -0.0337008600000000 ] - [ -0.0458705500000000, 0.0075330200000000, -0.0339277200000000 ] - [ 0.0456318900000000, 0.0060262500000000, -0.0349347000000000 ] - [ 0.0464542600000000, 0.0056411800000000, -0.0343896000000000 ] - [ -0.0456883700000000, 0.0065837200000000, 0.0347388600000000 ] - [ -0.0458856500000000, 0.0062408400000000, 0.0347323000000000 ] - [ -0.0460495700000000, -0.0055760100000000, -0.0349238200000000 ] - [ -0.0460973800000000, -0.0046651100000000, -0.0346360300000000 ] - [ 0.0459349100000000, -0.0065831000000000, 0.0347048600000000 ] - [ 0.0458555400000000, -0.0050571800000000, 0.0347743100000000 ] - [ -0.0002043200000000, -0.0148943000000000, 0.0001189500000000 ] - [ -0.0001347100000000, -0.0144739500000000, 0.0004287600000000 ] - [ 0.0010575400000000, -0.0141959800000000, -0.0012337400000000 ] - [ -0.0008944200000000, -0.0149443500000000, 0.0002631600000000 ] - [ -0.0000849000000000, 0.0137950500000000, 0.0004949200000000 ] - [ -0.0007932000000000, 0.0155400500000000, 0.0003655100000000 ] - [ 0.0002799400000000, 0.0147949200000000, -0.0002734200000000 ] - [ -0.0001064700000000, 0.0142843100000000, -0.0006588600000000 ] - [ -0.0457626800000000, -0.0057905300000000, 0.0346963000000000 ] - [ -0.0459819000000000, -0.0056660000000000, 0.0347449600000000 ] - [ 0.0458998700000000, -0.0059776900000000, -0.0345933300000000 ] - [ 0.0458618900000000, -0.0057349400000000, -0.0347718400000000 ] - [ 0.0460059900000000, 0.0058644400000000, 0.0346382700000000 ] - [ 0.0456968600000000, 0.0057231700000000, 0.0347479200000000 ] - [ -0.0458137300000000, 0.0058846000000000, -0.0347018400000000 ] - [ -0.0458956900000000, 0.0057444400000000, -0.0346839800000000 ] - [ 0.0462071800000000, 0.0056304700000000, -0.0349128300000000 ] - [ 0.0455977400000000, 0.0059917900000000, -0.0345643300000000 ] - [ -0.0458982700000000, 0.0057772400000000, 0.0347333100000000 ] - [ -0.0458599100000000, 0.0058680600000000, 0.0347125700000000 ] - [ -0.0458762200000000, -0.0058377900000000, -0.0346986200000000 ] - [ -0.0458497100000000, -0.0058366900000000, -0.0346930000000000 ] - [ 0.0461560800000000, -0.0058389700000000, 0.0346818600000000 ] - [ 0.0455793200000000, -0.0057603500000000, 0.0346911300000000 ] - [ -0.0001063700000000, -0.0146450400000000, 0.0004540800000000 ] - [ 0.0000873500000000, -0.0146473900000000, 0.0003731600000000 ] - [ 0.0000768400000000, -0.0147173800000000, -0.0002957500000000 ] - [ -0.0000161300000000, -0.0145822600000000, -0.0004044500000000 ] - [ -0.0000048100000000, 0.0147978600000000, 0.0003669500000000 ] - [ 0.0000172600000000, 0.0144746600000000, 0.0003845500000000 ] - [ -0.0000252700000000, 0.0145838500000000, -0.0004506600000000 ] - [ 0.0000412500000000, 0.0146975100000000, -0.0003571100000000 ] - [ 0.0392057800000000, 0.0509096900000000, -0.0197134700000000 ] - [ 0.0360667200000000, 0.0204704700000000, -0.0156455300000000 ] - [ -0.0359985500000000, 0.0238213700000000, 0.0158549400000000 ] - [ -0.0360697500000000, 0.0230042800000000, 0.0158251700000000 ] - [ -0.0361888800000000, -0.0232874100000000, -0.0158410300000000 ] - [ -0.0360852700000000, -0.0231485700000000, -0.0158670500000000 ] - [ 0.0361454400000000, -0.0241518900000000, 0.0168555400000000 ] - [ 0.0359767000000000, -0.0245290600000000, 0.0126698100000000 ] - [ -0.0355895000000000, -0.0228148500000000, 0.0161211500000000 ] - [ -0.0364386300000000, -0.0234117200000000, 0.0157725800000000 ] - [ 0.0361801400000000, -0.0245296400000000, -0.0158058600000000 ] - [ 0.0360464500000000, -0.0236285600000000, -0.0160758000000000 ] - [ 0.0361296400000000, 0.0216129200000000, 0.0134104700000000 ] - [ 0.0360994900000000, 0.0216234900000000, 0.0181505700000000 ] - [ -0.0332103400000000, 0.0214287400000000, -0.0158957200000000 ] - [ -0.0389289400000000, 0.0214403600000000, -0.0157619500000000 ] - [ -0.0004418700000000, -0.0092658100000000, 0.0345426800000000 ] - [ 0.0001549000000000, -0.0098670800000000, 0.0354341200000000 ] - [ -0.0010743700000000, -0.0100962000000000, -0.0352695800000000 ] - [ 0.0033290800000000, -0.0100615800000000, -0.0348077500000000 ] - [ -0.0000354200000000, 0.0103230000000000, 0.0353132100000000 ] - [ 0.0002979500000000, 0.0090539400000000, 0.0348476000000000 ] - [ 0.0001033400000000, 0.0097258300000000, -0.0348245900000000 ] - [ 0.0000528600000000, 0.0096676300000000, -0.0353390200000000 ] - [ 0.0360261700000000, 0.0231613500000000, -0.0158342000000000 ] - [ 0.0361308200000000, 0.0231605200000000, -0.0158118500000000 ] - [ -0.0361703300000000, 0.0232095300000000, 0.0158025100000000 ] - [ -0.0360534000000000, 0.0232097900000000, 0.0158276700000000 ] - [ -0.0360317800000000, -0.0231125300000000, -0.0157619100000000 ] - [ -0.0361088100000000, -0.0232777700000000, -0.0159067900000000 ] - [ 0.0359942400000000, -0.0231378400000000, 0.0157894200000000 ] - [ 0.0361933300000000, -0.0232355400000000, 0.0158331500000000 ] - [ -0.0363520100000000, -0.0233594000000000, 0.0158064000000000 ] - [ -0.0358324400000000, -0.0230336400000000, 0.0158188000000000 ] - [ 0.0360844100000000, -0.0232542400000000, -0.0158110200000000 ] - [ 0.0361081700000000, -0.0231449500000000, -0.0158170600000000 ] - [ 0.0361129600000000, 0.0232805600000000, 0.0158443700000000 ] - [ 0.0360877400000000, 0.0231600400000000, 0.0158183600000000 ] - [ -0.0362903700000000, 0.0232944200000000, -0.0158237500000000 ] - [ -0.0359060200000000, 0.0230408400000000, -0.0157609800000000 ] - [ 0.0000946700000000, -0.0096979400000000, 0.0351361400000000 ] - [ -0.0000755000000000, -0.0095789100000000, 0.0350718300000000 ] - [ 0.0001299500000000, -0.0098485200000000, -0.0351212600000000 ] - [ -0.0000710600000000, -0.0097036000000000, -0.0350870000000000 ] - [ 0.0000374000000000, 0.0096858400000000, 0.0350311600000000 ] - [ -0.0000575300000000, 0.0096529400000000, 0.0351404600000000 ] - [ 0.0000221700000000, 0.0097328400000000, -0.0351661700000000 ] - [ -0.0000203600000000, 0.0095654400000000, -0.0350609800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0071700400000000, -0.0001277700000000, 0.0000337600000000 ] - [ -0.0072047100000000, -0.0000739800000000, 0.0001443600000000 ] - [ 0.0007041200000000, -0.0070397800000000, 0.0014169300000000 ] - [ 0.0075038200000000, -0.0000335600000000, -0.0000648200000000 ] - [ 0.0070648900000000, 0.0001453300000000, 0.0000034500000000 ] - [ 0.0083748500000000, -0.0010344600000000, 0.0019525300000000 ] - [ -0.0071137500000000, -0.0000142900000000, -0.0001129500000000 ] - [ -0.0070329100000000, -0.0002971300000000, -0.0001540200000000 ] - [ -0.0069920700000000, -0.0000106700000000, 0.0001368200000000 ] - [ -0.0068908500000000, 0.0001647300000000, -0.0000137700000000 ] - [ 0.0071788700000000, 0.0000060300000000, -0.0000365200000000 ] - [ 0.0071540900000000, -0.0000044800000000, -0.0000138800000000 ] - [ 0.0071212100000000, 0.0000154800000000, -0.0000132900000000 ] - [ 0.0071088000000000, 0.0000078000000000, 0.0000228300000000 ] - [ -0.0073088200000000, 0.0003010300000000, 0.0000630000000000 ] - [ -0.0072011700000000, -0.0000414200000000, -0.0000965400000000 ] - [ -0.0460153200000000, -0.0058251000000000, 0.0350089700000000 ] - [ -0.0464298200000000, -0.0045893300000000, 0.0349102400000000 ] - [ 0.0462542300000000, -0.0060828000000000, -0.0348797900000000 ] - [ 0.0462485200000000, -0.0055054800000000, -0.0348749300000000 ] - [ 0.0459644500000000, 0.0057694300000000, 0.0339954200000000 ] - [ 0.0458916400000000, 0.0058586700000000, 0.0345600200000000 ] - [ -0.0459366100000000, 0.0056628500000000, -0.0289015000000000 ] - [ -0.0457335800000000, 0.0061081100000000, -0.0352754000000000 ] - [ 0.0456004200000000, 0.0060858000000000, -0.0345777400000000 ] - [ 0.0452660400000000, 0.0054834500000000, -0.0348112900000000 ] - [ -0.0456803200000000, 0.0058393300000000, 0.0338771500000000 ] - [ -0.0458353500000000, 0.0063553700000000, 0.0329671700000000 ] - [ -0.0452562400000000, -0.0059421300000000, -0.0284600300000000 ] - [ -0.0460143100000000, -0.0057062100000000, -0.0352279800000000 ] - [ 0.0463544700000000, -0.0056353900000000, 0.0358212500000000 ] - [ 0.0457984500000000, -0.0057822100000000, 0.0348346400000000 ] - [ -0.0005122500000000, -0.0149450600000000, -0.0002997200000000 ] - [ 0.0000184900000000, -0.0145717400000000, 0.0003470600000000 ] - [ 0.0011784100000000, -0.0139142400000000, -0.0003852500000000 ] - [ 0.0000459400000000, -0.0148581700000000, -0.0001320500000000 ] - [ 0.0001407600000000, 0.0142759800000000, 0.0014928800000000 ] - [ -0.0000001600000000, 0.0146709700000000, 0.0004608000000000 ] - [ -0.0002541500000000, 0.0144232800000000, -0.0004041900000000 ] - [ -0.0008462400000000, 0.0151207600000000, -0.0003521300000000 ] - [ -0.0459464200000000, -0.0058701900000000, 0.0347070400000000 ] - [ -0.0459249400000000, -0.0058268800000000, 0.0347713300000000 ] - [ 0.0456172300000000, -0.0057675800000000, -0.0347010300000000 ] - [ 0.0457003400000000, -0.0057500600000000, -0.0346358500000000 ] - [ 0.0458295600000000, 0.0058057300000000, 0.0345884400000000 ] - [ 0.0455911500000000, 0.0058831200000000, 0.0345393500000000 ] - [ -0.0458230400000000, 0.0058336300000000, -0.0347116700000000 ] - [ -0.0459424000000000, 0.0058402100000000, -0.0347235500000000 ] - [ 0.0460692300000000, 0.0059587400000000, -0.0348844300000000 ] - [ 0.0460364600000000, 0.0059651800000000, -0.0347724100000000 ] - [ -0.0458929200000000, 0.0057615800000000, 0.0345981500000000 ] - [ -0.0458435000000000, 0.0058283900000000, 0.0346407700000000 ] - [ -0.0457877300000000, -0.0058328600000000, -0.0346476200000000 ] - [ -0.0458912100000000, -0.0057956600000000, -0.0346591700000000 ] - [ 0.0461199900000000, -0.0057268100000000, 0.0349221800000000 ] - [ 0.0459169600000000, -0.0058558000000000, 0.0348574800000000 ] - [ 0.0001010500000000, -0.0146801100000000, 0.0003462600000000 ] - [ 0.0000338300000000, -0.0146575200000000, 0.0003415500000000 ] - [ -0.0000072700000000, -0.0147383500000000, -0.0003129900000000 ] - [ -0.0000920500000000, -0.0145811300000000, -0.0003941000000000 ] - [ -0.0000268000000000, 0.0146364200000000, 0.0004361900000000 ] - [ -0.0000867800000000, 0.0145755200000000, 0.0003876200000000 ] - [ 0.0000276700000000, 0.0146041800000000, -0.0004941700000000 ] - [ 0.0000965000000000, 0.0146845700000000, -0.0003983200000000 ] - [ 0.0399047100000000, 0.0270936500000000, -0.0428202400000000 ] - [ 0.0363213700000000, 0.0230303600000000, -0.0146724900000000 ] - [ -0.0394372200000000, 0.0232345300000000, 0.0176289100000000 ] - [ -0.0360762500000000, 0.0232111900000000, 0.0157702400000000 ] - [ -0.0361029100000000, -0.0232261900000000, -0.0155943300000000 ] - [ -0.0363211300000000, -0.0232519000000000, -0.0155103500000000 ] - [ 0.0360367400000000, -0.0242431700000000, 0.0161637800000000 ] - [ 0.0361036000000000, -0.0200325300000000, 0.0191552000000000 ] - [ -0.0335307700000000, -0.0235125500000000, 0.0174194700000000 ] - [ -0.0361300800000000, -0.0231575800000000, 0.0159103800000000 ] - [ 0.0360975800000000, -0.0231933700000000, -0.0129828600000000 ] - [ 0.0361111600000000, -0.0234604100000000, -0.0155392000000000 ] - [ 0.0360234700000000, 0.0255355000000000, 0.0170893600000000 ] - [ 0.0360692000000000, 0.0208149700000000, 0.0170928700000000 ] - [ -0.0360159700000000, 0.0231516600000000, -0.0163143800000000 ] - [ -0.0360502500000000, 0.0232761700000000, -0.0163148300000000 ] - [ 0.0023413100000000, -0.0091712400000000, 0.0354573700000000 ] - [ -0.0000668400000000, -0.0098065400000000, 0.0349482500000000 ] - [ 0.0000440900000000, -0.0097808200000000, -0.0352980700000000 ] - [ 0.0004381300000000, -0.0096973100000000, -0.0359927200000000 ] - [ -0.0014894500000000, 0.0099110000000000, 0.0356726100000000 ] - [ -0.0000043800000000, 0.0094143600000000, 0.0352630900000000 ] - [ -0.0000007100000000, 0.0098121100000000, -0.0346916900000000 ] - [ 0.0002434900000000, 0.0094333300000000, -0.0347857700000000 ] - [ 0.0360868600000000, 0.0231976100000000, -0.0158947300000000 ] - [ 0.0361243300000000, 0.0232193300000000, -0.0158948000000000 ] - [ -0.0359890500000000, 0.0232127800000000, 0.0156816000000000 ] - [ -0.0358720500000000, 0.0231876100000000, 0.0156817700000000 ] - [ -0.0359599500000000, -0.0231475700000000, -0.0156793500000000 ] - [ -0.0360918200000000, -0.0232923000000000, -0.0157152500000000 ] - [ 0.0360931400000000, -0.0231739100000000, 0.0160063100000000 ] - [ 0.0360834400000000, -0.0232186200000000, 0.0159001800000000 ] - [ -0.0363196400000000, -0.0231923900000000, 0.0158626700000000 ] - [ -0.0361139600000000, -0.0232044800000000, 0.0159484400000000 ] - [ 0.0360496800000000, -0.0231965100000000, -0.0157477100000000 ] - [ 0.0361670000000000, -0.0232023900000000, -0.0157755500000000 ] - [ 0.0361322900000000, 0.0232296200000000, 0.0157716500000000 ] - [ 0.0360913100000000, 0.0232037400000000, 0.0157522200000000 ] - [ -0.0362674600000000, 0.0232099000000000, -0.0158353800000000 ] - [ -0.0361276000000000, 0.0231463000000000, -0.0159418800000000 ] - [ -0.0000778300000000, -0.0096655500000000, 0.0350233500000000 ] - [ -0.0000566000000000, -0.0095901900000000, 0.0349904300000000 ] - [ -0.0000154300000000, -0.0096214700000000, -0.0350451000000000 ] - [ 0.0000437200000000, -0.0096536900000000, -0.0352042600000000 ] - [ 0.0000551900000000, 0.0097066500000000, 0.0351815700000000 ] - [ 0.0000212500000000, 0.0096061900000000, 0.0351150400000000 ] - [ 0.0000375000000000, 0.0096498100000000, -0.0350080800000000 ] - [ -0.0000219600000000, 0.0096509500000000, -0.0349902700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0071014200000000, 0.0001279700000000, -0.0000332300000000 ] - [ -0.0070671100000000, 0.0000746800000000, -0.0001464300000000 ] - [ 0.0135049900000000, 0.0069829100000000, -0.0014391400000000 ] - [ 0.0067728100000000, 0.0000284600000000, 0.0000602200000000 ] - [ 0.0072079000000000, -0.0001456600000000, -0.0000036400000000 ] - [ 0.0058986000000000, 0.0010220100000000, -0.0019787400000000 ] - [ -0.0071581300000000, 0.0000136600000000, 0.0001104400000000 ] - [ -0.0072433100000000, 0.0002905700000000, 0.0001441500000000 ] - [ -0.0072815700000000, 0.0000103200000000, -0.0001382000000000 ] - [ -0.0073825400000000, -0.0001677800000000, 0.0000105700000000 ] - [ 0.0070929300000000, -0.0000060500000000, 0.0000352700000000 ] - [ 0.0071169400000000, 0.0000054900000000, 0.0000119100000000 ] - [ 0.0071510400000000, -0.0000146700000000, 0.0000128600000000 ] - [ 0.0071641400000000, -0.0000079900000000, -0.0000233400000000 ] - [ -0.0069646700000000, -0.0003010800000000, -0.0000635600000000 ] - [ -0.0070716500000000, 0.0000418400000000, 0.0000948100000000 ] - [ -0.0457117300000000, -0.0057813000000000, 0.0344009100000000 ] - [ -0.0452976400000000, -0.0070757300000000, 0.0344883700000000 ] - [ 0.0454743500000000, -0.0055623900000000, -0.0345389500000000 ] - [ 0.0454803300000000, -0.0061449800000000, -0.0345440500000000 ] - [ 0.0457696900000000, 0.0058788400000000, 0.0354230800000000 ] - [ 0.0458422700000000, 0.0057888500000000, 0.0348593400000000 ] - [ -0.0458313700000000, 0.0059105500000000, -0.0401761000000000 ] - [ -0.0459986100000000, 0.0055432700000000, -0.0341387000000000 ] - [ 0.0461289400000000, 0.0055640300000000, -0.0348389600000000 ] - [ 0.0464573600000000, 0.0061602100000000, -0.0346061300000000 ] - [ -0.0460504000000000, 0.0058085000000000, 0.0355406800000000 ] - [ -0.0458927100000000, 0.0052993300000000, 0.0364438800000000 ] - [ -0.0465442300000000, -0.0056897600000000, -0.0413560300000000 ] - [ -0.0457192600000000, -0.0059433500000000, -0.0341928200000000 ] - [ 0.0453621700000000, -0.0060097700000000, 0.0335917200000000 ] - [ 0.0459369300000000, -0.0058635300000000, 0.0345845900000000 ] - [ 0.0005067200000000, -0.0143204500000000, 0.0010855700000000 ] - [ -0.0000180200000000, -0.0146949800000000, 0.0004427300000000 ] - [ -0.0011705000000000, -0.0153488900000000, -0.0003989700000000 ] - [ -0.0000454500000000, -0.0144137800000000, -0.0006518700000000 ] - [ -0.0001195900000000, 0.0149882600000000, -0.0007013600000000 ] - [ -0.0000005000000000, 0.0145959500000000, 0.0003300300000000 ] - [ 0.0002561600000000, 0.0148460100000000, -0.0003827500000000 ] - [ 0.0008562500000000, 0.0141380400000000, -0.0004326100000000 ] - [ -0.0457843200000000, -0.0057756100000000, 0.0347103000000000 ] - [ -0.0458070100000000, -0.0058201100000000, 0.0346471600000000 ] - [ 0.0461165600000000, -0.0058806300000000, -0.0347181600000000 ] - [ 0.0460338800000000, -0.0058980700000000, -0.0347838300000000 ] - [ 0.0459038900000000, 0.0058410000000000, 0.0348309400000000 ] - [ 0.0461423400000000, 0.0057649600000000, 0.0348810400000000 ] - [ -0.0459091300000000, 0.0058134100000000, -0.0347068700000000 ] - [ -0.0457903900000000, 0.0058067300000000, -0.0346944900000000 ] - [ 0.0456640600000000, 0.0056889000000000, -0.0345349700000000 ] - [ 0.0456970700000000, 0.0056820600000000, -0.0346463400000000 ] - [ -0.0458393800000000, 0.0058859100000000, 0.0348194900000000 ] - [ -0.0458897200000000, 0.0058189200000000, 0.0347784400000000 ] - [ -0.0459453200000000, -0.0058146400000000, -0.0347710500000000 ] - [ -0.0458413800000000, -0.0058515500000000, -0.0347600800000000 ] - [ 0.0456128100000000, -0.0059200900000000, 0.0344984200000000 ] - [ 0.0458155800000000, -0.0057908800000000, 0.0345609300000000 ] - [ -0.0001021100000000, -0.0145867300000000, 0.0004421000000000 ] - [ -0.0000345300000000, -0.0146091600000000, 0.0004466100000000 ] - [ 0.0000078700000000, -0.0145311400000000, -0.0004719600000000 ] - [ 0.0000915100000000, -0.0146856300000000, -0.0003931700000000 ] - [ 0.0000281800000000, 0.0146298800000000, 0.0003528400000000 ] - [ 0.0000917300000000, 0.0146946700000000, 0.0004022500000000 ] - [ -0.0000272700000000, 0.0146621700000000, -0.0002938400000000 ] - [ -0.0000977400000000, 0.0145817800000000, -0.0003895600000000 ] - [ 0.0324243000000000, 0.0194252800000000, 0.0112915600000000 ] - [ 0.0358649400000000, 0.0233733200000000, -0.0169597700000000 ] - [ -0.0327272300000000, 0.0231744600000000, 0.0140030800000000 ] - [ -0.0361160500000000, 0.0231977700000000, 0.0158685200000000 ] - [ -0.0360898600000000, -0.0231832700000000, -0.0160446500000000 ] - [ -0.0358702100000000, -0.0231560200000000, -0.0161283600000000 ] - [ 0.0361534600000000, -0.0221688800000000, 0.0154775100000000 ] - [ 0.0360857400000000, -0.0263465300000000, 0.0125039600000000 ] - [ -0.0386392700000000, -0.0229008900000000, 0.0142319300000000 ] - [ -0.0360635100000000, -0.0232514800000000, 0.0157271600000000 ] - [ 0.0360852200000000, -0.0232161900000000, -0.0186507000000000 ] - [ 0.0360790100000000, -0.0229479200000000, -0.0160973800000000 ] - [ 0.0361698400000000, 0.0208510000000000, 0.0145395700000000 ] - [ 0.0361246000000000, 0.0256098600000000, 0.0145430700000000 ] - [ -0.0361819100000000, 0.0232670300000000, -0.0153234500000000 ] - [ -0.0361511000000000, 0.0231224200000000, -0.0153238900000000 ] - [ -0.0023516600000000, -0.0101283100000000, 0.0347329300000000 ] - [ 0.0000684300000000, -0.0094915900000000, 0.0352472000000000 ] - [ -0.0000457200000000, -0.0095182900000000, -0.0348982600000000 ] - [ -0.0004271700000000, -0.0096034600000000, -0.0341961300000000 ] - [ 0.0014800100000000, 0.0093852500000000, 0.0345281200000000 ] - [ 0.0000053000000000, 0.0098826300000000, 0.0349300100000000 ] - [ 0.0000025000000000, 0.0094892000000000, -0.0355045700000000 ] - [ -0.0002434200000000, 0.0098648600000000, -0.0354115500000000 ] - [ 0.0361042600000000, 0.0232114900000000, -0.0157430200000000 ] - [ 0.0360663700000000, 0.0231886400000000, -0.0157431700000000 ] - [ -0.0362031200000000, 0.0231960900000000, 0.0159568400000000 ] - [ -0.0363221300000000, 0.0232212500000000, 0.0159569700000000 ] - [ -0.0362306700000000, -0.0232611900000000, -0.0159583500000000 ] - [ -0.0361007000000000, -0.0231165700000000, -0.0159234700000000 ] - [ 0.0360981400000000, -0.0232339400000000, 0.0156319300000000 ] - [ 0.0361083000000000, -0.0231905100000000, 0.0157377500000000 ] - [ -0.0358740800000000, -0.0232164100000000, 0.0157758500000000 ] - [ -0.0360778600000000, -0.0232043400000000, 0.0156891600000000 ] - [ 0.0361421700000000, -0.0232124600000000, -0.0158908400000000 ] - [ 0.0360249800000000, -0.0232064300000000, -0.0158631000000000 ] - [ 0.0360587500000000, 0.0231794700000000, 0.0158673400000000 ] - [ 0.0361004200000000, 0.0232049700000000, 0.0158859400000000 ] - [ -0.0359246100000000, 0.0231984600000000, -0.0158010300000000 ] - [ -0.0360640900000000, 0.0232623400000000, -0.0156962600000000 ] - [ 0.0000783300000000, -0.0096329800000000, 0.0351709800000000 ] - [ 0.0000567600000000, -0.0097097700000000, 0.0352054000000000 ] - [ 0.0000110400000000, -0.0096768700000000, -0.0351467300000000 ] - [ -0.0000442700000000, -0.0096459300000000, -0.0349891200000000 ] - [ -0.0000550700000000, 0.0095931900000000, 0.0350116500000000 ] - [ -0.0000206900000000, 0.0096913700000000, 0.0350773100000000 ] - [ -0.0000373900000000, 0.0096485100000000, -0.0351855200000000 ] - [ 0.0000216800000000, 0.0096476000000000, -0.0352041800000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0068368000000000, -0.0000170000000000, -0.0000364600000000 ] - [ -0.0069561700000000, 0.0000332500000000, -0.0000754800000000 ] - [ 0.0064593900000000, 0.0004984900000000, 0.0002528700000000 ] - [ 0.0066957300000000, 0.0000137500000000, -0.0000001900000000 ] - [ 0.0066951800000000, -0.0001848100000000, 0.0002571900000000 ] - [ 0.0065440900000000, 0.0051523700000000, -0.0053384100000000 ] - [ -0.0070035700000000, -0.0000199000000000, -0.0000127700000000 ] - [ -0.0069097600000000, 0.0001249000000000, 0.0000867700000000 ] - [ -0.0075677000000000, 0.0001910700000000, -0.0002490400000000 ] - [ -0.0077104000000000, -0.0051221700000000, 0.0053028100000000 ] - [ 0.0072692400000000, 0.0000197100000000, 0.0000127200000000 ] - [ 0.0073625700000000, -0.0001244700000000, -0.0000866800000000 ] - [ 0.0074354200000000, 0.0000177300000000, 0.0000346700000000 ] - [ 0.0073170400000000, -0.0000331800000000, 0.0000763100000000 ] - [ -0.0078054600000000, -0.0004924700000000, -0.0002544700000000 ] - [ -0.0075735600000000, -0.0000128800000000, 0.0000006000000000 ] - [ -0.0459473700000000, -0.0052171000000000, 0.0335534300000000 ] - [ -0.0454311900000000, -0.0062121100000000, 0.0343994700000000 ] - [ 0.0452471600000000, -0.0056080000000000, -0.0346046200000000 ] - [ 0.0455314500000000, -0.0060842700000000, -0.0346326300000000 ] - [ 0.0454314900000000, 0.0058836500000000, 0.0349693700000000 ] - [ 0.0456923500000000, 0.0058166700000000, 0.0347131600000000 ] - [ -0.0457205200000000, 0.0057597200000000, -0.0346204300000000 ] - [ -0.0456780400000000, 0.0056137900000000, -0.0346630000000000 ] - [ 0.0456317700000000, 0.0058642100000000, -0.0347402800000000 ] - [ 0.0456583700000000, 0.0057921900000000, -0.0346910100000000 ] - [ -0.0455858400000000, 0.0061762400000000, 0.0349960200000000 ] - [ -0.0455764100000000, 0.0047974000000000, 0.0359739800000000 ] - [ -0.0328274000000000, -0.0040472400000000, -0.0352459800000000 ] - [ -0.0456765100000000, -0.0059019000000000, -0.0345179000000000 ] - [ 0.0453289000000000, -0.0059133900000000, 0.0344127200000000 ] - [ 0.0456895200000000, -0.0057916700000000, 0.0346744600000000 ] - [ 0.0013639200000000, -0.0146346200000000, 0.0004204500000000 ] - [ 0.0003859700000000, -0.0146368800000000, 0.0003935100000000 ] - [ 0.0002843100000000, -0.0146360600000000, -0.0003928500000000 ] - [ 0.0004366500000000, -0.0146341600000000, -0.0003938100000000 ] - [ 0.0005558600000000, 0.0146339200000000, 0.0003744000000000 ] - [ 0.0003071000000000, 0.0146322100000000, 0.0003949500000000 ] - [ 0.0009873900000000, 0.0146439700000000, -0.0003908800000000 ] - [ 0.0017318100000000, 0.0146126400000000, -0.0003862500000000 ] - [ -0.0464019800000000, -0.0057342700000000, 0.0350068500000000 ] - [ -0.0460437900000000, -0.0058553500000000, 0.0347445400000000 ] - [ 0.0583924300000000, -0.0074609400000000, -0.0342427300000000 ] - [ 0.0460525000000000, -0.0057481400000000, -0.0349018500000000 ] - [ 0.0461430900000000, 0.0054757900000000, 0.0344226600000000 ] - [ 0.0461578900000000, 0.0068439500000000, 0.0334521500000000 ] - [ -0.0461013800000000, 0.0057829400000000, -0.0346795900000000 ] - [ -0.0460747900000000, 0.0058547800000000, -0.0347277100000000 ] - [ 0.0460124400000000, 0.0058871300000000, -0.0347978100000000 ] - [ 0.0460543100000000, 0.0060321300000000, -0.0347570200000000 ] - [ -0.0463018700000000, 0.0057623400000000, 0.0344463000000000 ] - [ -0.0460412000000000, 0.0058304500000000, 0.0347050800000000 ] - [ -0.0464827200000000, -0.0060408600000000, -0.0348129300000000 ] - [ -0.0462026800000000, -0.0055617400000000, -0.0347865400000000 ] - [ 0.0457854000000000, -0.0064229500000000, 0.0358547500000000 ] - [ 0.0463000900000000, -0.0054383000000000, 0.0350154100000000 ] - [ -0.0002886700000000, -0.0146330400000000, 0.0003944600000000 ] - [ -0.0001920200000000, -0.0146335100000000, 0.0003937900000000 ] - [ -0.0003840200000000, -0.0146331500000000, -0.0003941400000000 ] - [ -0.0001484400000000, -0.0146333000000000, -0.0003942000000000 ] - [ -0.0002010600000000, 0.0146336600000000, 0.0003939500000000 ] - [ -0.0002294800000000, 0.0146334200000000, 0.0003940700000000 ] - [ -0.0005272000000000, 0.0146326200000000, -0.0003943900000000 ] - [ -0.0003242700000000, 0.0146342900000000, -0.0003938300000000 ] - [ 0.0375037300000000, 0.0236513200000000, -0.0134640000000000 ] - [ 0.0361096900000000, 0.0230475700000000, -0.0158873300000000 ] - [ -0.0344761900000000, 0.0233395500000000, 0.0158043200000000 ] - [ -0.0360075600000000, 0.0231328000000000, 0.0158629400000000 ] - [ -0.0359629200000000, -0.0232420300000000, -0.0158743600000000 ] - [ -0.0357997100000000, -0.0231476400000000, -0.0158393700000000 ] - [ 0.0359809700000000, -0.0231008500000000, 0.0158214200000000 ] - [ 0.0360645700000000, -0.0231529700000000, 0.0155755200000000 ] - [ -0.0359402700000000, -0.0232273700000000, 0.0158569600000000 ] - [ -0.0359836400000000, -0.0231841600000000, 0.0157974100000000 ] - [ 0.0362305300000000, -0.0232385000000000, -0.0173065700000000 ] - [ 0.0361076300000000, -0.0229058100000000, -0.0158231300000000 ] - [ 0.0388620800000000, 0.0198544400000000, 0.0153840900000000 ] - [ 0.0359177100000000, 0.0242787500000000, 0.0157745800000000 ] - [ -0.0357806500000000, 0.0231289800000000, -0.0157623900000000 ] - [ -0.0359582600000000, 0.0232988200000000, -0.0157417000000000 ] - [ -0.0363655900000000, -0.0098048400000000, 0.0351975500000000 ] - [ 0.0002754100000000, -0.0096457300000000, 0.0350928800000000 ] - [ -0.0011057600000000, -0.0096413800000000, -0.0351060600000000 ] - [ -0.0011058400000000, -0.0096532000000000, -0.0350991600000000 ] - [ 0.0004865800000000, 0.0096477600000000, 0.0350955500000000 ] - [ -0.0003106500000000, 0.0096498600000000, 0.0350973100000000 ] - [ -0.0006179700000000, 0.0096498500000000, -0.0350917300000000 ] - [ -0.0007274700000000, 0.0096507000000000, -0.0351004600000000 ] - [ 0.0364098300000000, 0.0232799800000000, -0.0158754900000000 ] - [ 0.0362341000000000, 0.0231102800000000, -0.0158979400000000 ] - [ -0.0333504900000000, 0.0265256200000000, 0.0162493300000000 ] - [ -0.0362801000000000, 0.0221313000000000, 0.0158642300000000 ] - [ -0.0359719300000000, -0.0231691500000000, -0.0143371600000000 ] - [ -0.0360836400000000, -0.0235000200000000, -0.0158135400000000 ] - [ 0.0362507400000000, -0.0231819300000000, 0.0157820700000000 ] - [ 0.0362082900000000, -0.0232247600000000, 0.0158411300000000 ] - [ -0.0362093000000000, -0.0233071500000000, 0.0158181200000000 ] - [ -0.0361272300000000, -0.0232557200000000, 0.0160623400000000 ] - [ 0.0362296900000000, -0.0231671700000000, -0.0157642800000000 ] - [ 0.0363926800000000, -0.0232625200000000, -0.0157974400000000 ] - [ 0.0377049600000000, 0.0230739800000000, 0.0158310400000000 ] - [ 0.0361849100000000, 0.0232751700000000, 0.0157748100000000 ] - [ -0.0347045600000000, 0.0227633400000000, -0.0181570600000000 ] - [ -0.0360824700000000, 0.0233603700000000, -0.0157520200000000 ] - [ 0.0002569700000000, -0.0096497300000000, 0.0350969600000000 ] - [ 0.0002572200000000, -0.0096489800000000, 0.0350967700000000 ] - [ 0.0003318600000000, -0.0096493300000000, -0.0350971800000000 ] - [ 0.0001060900000000, -0.0096494900000000, -0.0350976600000000 ] - [ 0.0001614200000000, 0.0096501000000000, 0.0350973100000000 ] - [ 0.0001485000000000, 0.0096495000000000, 0.0350973900000000 ] - [ 0.0002210800000000, 0.0096494600000000, -0.0350968400000000 ] - [ 0.0001264300000000, 0.0096493900000000, -0.0350971600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0071256900000000, -0.0000976700000000, 0.0000366100000000 ] - [ -0.0071500900000000, 0.0000920700000000, 0.0000048400000000 ] - [ 0.0074461800000000, -0.0002674100000000, -0.0002410800000000 ] - [ 0.0069877300000000, 0.0001527600000000, -0.0000219300000000 ] - [ 0.0056653900000000, 0.0016776000000000, 0.0008682800000000 ] - [ 0.0119111300000000, 0.0030322700000000, -0.0053317700000000 ] - [ -0.0071699900000000, 0.0000439700000000, 0.0000146500000000 ] - [ -0.0071199400000000, -0.0000207900000000, -0.0000283200000000 ] - [ -0.0056653900000000, 0.0016776000000000, 0.0008682800000000 ] - [ -0.0119111300000000, 0.0030322700000000, -0.0053317700000000 ] - [ 0.0071699900000000, 0.0000439700000000, 0.0000146500000000 ] - [ 0.0071199400000000, -0.0000207900000000, -0.0000283200000000 ] - [ 0.0071256900000000, -0.0000976700000000, 0.0000366100000000 ] - [ 0.0071500900000000, 0.0000920700000000, 0.0000048400000000 ] - [ -0.0074461800000000, -0.0002674100000000, -0.0002410800000000 ] - [ -0.0069877300000000, 0.0001527600000000, -0.0000219300000000 ] - [ -0.0452660300000000, -0.0058134200000000, 0.0355072400000000 ] - [ -0.0460697800000000, -0.0060724600000000, 0.0345453100000000 ] - [ 0.0459382200000000, -0.0056973900000000, -0.0347442200000000 ] - [ 0.0457809500000000, -0.0060051200000000, -0.0346806000000000 ] - [ 0.0457064600000000, 0.0059947400000000, 0.0346794500000000 ] - [ 0.0459174100000000, 0.0056998000000000, 0.0346760700000000 ] - [ -0.0458729300000000, 0.0061620900000000, -0.0345695900000000 ] - [ -0.0458558900000000, 0.0055795300000000, -0.0347231800000000 ] - [ 0.0459760600000000, 0.0058167100000000, -0.0346946500000000 ] - [ 0.0457785700000000, 0.0058295200000000, -0.0346537600000000 ] - [ -0.0449546900000000, 0.0059335200000000, 0.0340737900000000 ] - [ -0.0466197700000000, 0.0053215600000000, 0.0355434900000000 ] - [ -0.0425906300000000, -0.0040493600000000, -0.0346031600000000 ] - [ -0.0453407700000000, -0.0067381000000000, -0.0345693300000000 ] - [ 0.0458095500000000, -0.0057501100000000, 0.0346852100000000 ] - [ 0.0459099100000000, -0.0058687600000000, 0.0347185300000000 ] - [ 0.0000000000000000, -0.0138084900000000, -0.0012247200000000 ] - [ 0.0000000000000000, -0.0156952700000000, 0.0000478200000000 ] - [ 0.0000000000000000, -0.0145420200000000, -0.0005037400000000 ] - [ 0.0000000000000000, -0.0148826200000000, -0.0003866000000000 ] - [ 0.0000000000000000, 0.0139704500000000, 0.0007653500000000 ] - [ 0.0000000000000000, 0.0140266400000000, 0.0005173800000000 ] - [ 0.0000000000000000, 0.0252243300000000, 0.0015877200000000 ] - [ 0.0000000000000000, 0.0176407400000000, -0.0003382100000000 ] - [ -0.0458095500000000, -0.0057501100000000, 0.0346852100000000 ] - [ -0.0459099100000000, -0.0058687600000000, 0.0347185300000000 ] - [ 0.0425906300000000, -0.0040493600000000, -0.0346031600000000 ] - [ 0.0453407700000000, -0.0067381000000000, -0.0345693300000000 ] - [ 0.0449546900000000, 0.0059335200000000, 0.0340737900000000 ] - [ 0.0466197700000000, 0.0053215600000000, 0.0355434900000000 ] - [ -0.0459760600000000, 0.0058167100000000, -0.0346946500000000 ] - [ -0.0457785700000000, 0.0058295200000000, -0.0346537600000000 ] - [ 0.0458729300000000, 0.0061620900000000, -0.0345695900000000 ] - [ 0.0458558900000000, 0.0055795300000000, -0.0347231800000000 ] - [ -0.0457064600000000, 0.0059947400000000, 0.0346794500000000 ] - [ -0.0459174100000000, 0.0056998000000000, 0.0346760700000000 ] - [ -0.0459382200000000, -0.0056973900000000, -0.0347442200000000 ] - [ -0.0457809500000000, -0.0060051200000000, -0.0346806000000000 ] - [ 0.0452660300000000, -0.0058134200000000, 0.0355072400000000 ] - [ 0.0460697800000000, -0.0060724600000000, 0.0345453100000000 ] - [ 0.0000000000000000, -0.0145218700000000, 0.0004457400000000 ] - [ 0.0000000000000000, -0.0147046400000000, 0.0003849900000000 ] - [ 0.0000000000000000, -0.0145939000000000, -0.0004290900000000 ] - [ 0.0000000000000000, -0.0146897200000000, -0.0003686700000000 ] - [ 0.0000000000000000, 0.0146416800000000, 0.0003755000000000 ] - [ 0.0000000000000000, 0.0146190800000000, 0.0004227000000000 ] - [ 0.0000000000000000, 0.0145723500000000, -0.0004284200000000 ] - [ 0.0000000000000000, 0.0145038000000000, -0.0004680400000000 ] - [ 0.0365289300000000, 0.0228206100000000, -0.0153429500000000 ] - [ 0.0360572200000000, 0.0234226400000000, -0.0159767000000000 ] - [ -0.0357246600000000, 0.0234045500000000, 0.0157914700000000 ] - [ -0.0362924000000000, 0.0232595100000000, 0.0158231800000000 ] - [ -0.0363743300000000, -0.0232401900000000, -0.0158755600000000 ] - [ -0.0358560300000000, -0.0232091400000000, -0.0157765700000000 ] - [ 0.0361551800000000, -0.0232801100000000, 0.0159806500000000 ] - [ 0.0360871500000000, -0.0232236500000000, 0.0156035500000000 ] - [ -0.0360931300000000, -0.0232879600000000, 0.0158201600000000 ] - [ -0.0360728200000000, -0.0231205300000000, 0.0158210700000000 ] - [ 0.0362897100000000, -0.0238790400000000, -0.0160813700000000 ] - [ 0.0359248500000000, -0.0226086400000000, -0.0155842900000000 ] - [ 0.0333917200000000, 0.0236186200000000, 0.0158663900000000 ] - [ 0.0369654900000000, 0.0236519800000000, 0.0159504600000000 ] - [ -0.0362865300000000, 0.0231339600000000, -0.0157597100000000 ] - [ -0.0360172900000000, 0.0232533800000000, -0.0158357200000000 ] - [ 0.0000000000000000, -0.0409533900000000, 0.0394448700000000 ] - [ 0.0000000000000000, -0.0084289600000000, 0.0354324600000000 ] - [ 0.0000000000000000, -0.0071179500000000, -0.0380092700000000 ] - [ 0.0000000000000000, -0.0071029600000000, -0.0320456100000000 ] - [ 0.0000000000000000, 0.0105087000000000, 0.0351611700000000 ] - [ 0.0000000000000000, 0.0097815300000000, 0.0352518200000000 ] - [ 0.0000000000000000, 0.0100944100000000, -0.0334825000000000 ] - [ 0.0000000000000000, 0.0100695200000000, -0.0359994400000000 ] - [ 0.0362865300000000, 0.0231339600000000, -0.0157597100000000 ] - [ 0.0360172900000000, 0.0232533800000000, -0.0158357200000000 ] - [ -0.0333917200000000, 0.0236186200000000, 0.0158663900000000 ] - [ -0.0369654900000000, 0.0236519800000000, 0.0159504600000000 ] - [ -0.0362897100000000, -0.0238790400000000, -0.0160813700000000 ] - [ -0.0359248500000000, -0.0226086400000000, -0.0155842900000000 ] - [ 0.0360931300000000, -0.0232879600000000, 0.0158201600000000 ] - [ 0.0360728200000000, -0.0231205300000000, 0.0158210700000000 ] - [ -0.0361551800000000, -0.0232801100000000, 0.0159806500000000 ] - [ -0.0360871500000000, -0.0232236500000000, 0.0156035500000000 ] - [ 0.0363743300000000, -0.0232401900000000, -0.0158755600000000 ] - [ 0.0358560300000000, -0.0232091400000000, -0.0157765700000000 ] - [ 0.0357246600000000, 0.0234045500000000, 0.0157914700000000 ] - [ 0.0362924000000000, 0.0232595100000000, 0.0158231800000000 ] - [ -0.0365289300000000, 0.0228206100000000, -0.0153429500000000 ] - [ -0.0360572200000000, 0.0234226400000000, -0.0159767000000000 ] - [ 0.0000000000000000, -0.0095972200000000, 0.0351331600000000 ] - [ 0.0000000000000000, -0.0095970300000000, 0.0350833300000000 ] - [ 0.0000000000000000, -0.0097172800000000, -0.0350990600000000 ] - [ 0.0000000000000000, -0.0096218500000000, -0.0350755900000000 ] - [ 0.0000000000000000, 0.0095918400000000, 0.0350677400000000 ] - [ 0.0000000000000000, 0.0097065500000000, 0.0350962500000000 ] - [ 0.0000000000000000, 0.0096412100000000, -0.0350581200000000 ] - [ 0.0000000000000000, 0.0096392400000000, -0.0351328100000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0071470800000000, 0.0000983900000000, -0.0000364500000000 ] - [ -0.0071228700000000, -0.0000913700000000, -0.0000052600000000 ] - [ 0.0068167600000000, 0.0002723900000000, 0.0002414900000000 ] - [ 0.0072847300000000, -0.0001527400000000, 0.0000239400000000 ] - [ 0.0085964200000000, -0.0017023300000000, -0.0008658600000000 ] - [ 0.0024274000000000, -0.0030183200000000, 0.0052687400000000 ] - [ -0.0071024300000000, -0.0000442500000000, -0.0000146500000000 ] - [ -0.0071526900000000, 0.0000199400000000, 0.0000281700000000 ] - [ -0.0085964200000000, -0.0017023300000000, -0.0008658600000000 ] - [ -0.0024274000000000, -0.0030183200000000, 0.0052687400000000 ] - [ 0.0071024300000000, -0.0000442500000000, -0.0000146500000000 ] - [ 0.0071526900000000, 0.0000199400000000, 0.0000281700000000 ] - [ 0.0071470800000000, 0.0000983900000000, -0.0000364500000000 ] - [ 0.0071228700000000, -0.0000913700000000, -0.0000052600000000 ] - [ -0.0068167600000000, 0.0002723900000000, 0.0002414900000000 ] - [ -0.0072847300000000, -0.0001527400000000, 0.0000239400000000 ] - [ -0.0464698900000000, -0.0058342900000000, 0.0339057400000000 ] - [ -0.0456671200000000, -0.0055749300000000, 0.0348707000000000 ] - [ 0.0457938600000000, -0.0059522900000000, -0.0346743100000000 ] - [ 0.0459509300000000, -0.0056424900000000, -0.0347369900000000 ] - [ 0.0460267900000000, 0.0056523800000000, 0.0347377000000000 ] - [ 0.0458160500000000, 0.0059473100000000, 0.0347423200000000 ] - [ -0.0458569700000000, 0.0054854500000000, -0.0348470400000000 ] - [ -0.0458758200000000, 0.0060676700000000, -0.0346970300000000 ] - [ 0.0457566500000000, 0.0058303700000000, -0.0347240500000000 ] - [ 0.0459540500000000, 0.0058183300000000, -0.0347645400000000 ] - [ -0.0467826700000000, 0.0057160200000000, 0.0353496200000000 ] - [ -0.0451187200000000, 0.0063255900000000, 0.0338813400000000 ] - [ -0.0491537400000000, -0.0076224100000000, -0.0348187900000000 ] - [ -0.0463881900000000, -0.0049081000000000, -0.0348489200000000 ] - [ 0.0459240900000000, -0.0058965400000000, 0.0347342600000000 ] - [ 0.0458232300000000, -0.0057786100000000, 0.0347002200000000 ] - [ 0.0000000000000000, -0.0154759800000000, 0.0020305200000000 ] - [ 0.0000000000000000, -0.0135731100000000, 0.0007245000000000 ] - [ 0.0000000000000000, -0.0147322300000000, -0.0002781200000000 ] - [ 0.0000000000000000, -0.0143827900000000, -0.0004011500000000 ] - [ 0.0000000000000000, 0.0152731800000000, -0.0000173500000000 ] - [ 0.0000000000000000, 0.0152405700000000, 0.0002688200000000 ] - [ 0.0000000000000000, 0.0035511400000000, -0.0024945600000000 ] - [ 0.0000000000000000, 0.0118468600000000, -0.0004856900000000 ] - [ -0.0459240900000000, -0.0058965400000000, 0.0347342600000000 ] - [ -0.0458232300000000, -0.0057786100000000, 0.0347002200000000 ] - [ 0.0491537400000000, -0.0076224100000000, -0.0348187900000000 ] - [ 0.0463881900000000, -0.0049081000000000, -0.0348489200000000 ] - [ 0.0467826700000000, 0.0057160200000000, 0.0353496200000000 ] - [ 0.0451187200000000, 0.0063255900000000, 0.0338813400000000 ] - [ -0.0457566500000000, 0.0058303700000000, -0.0347240500000000 ] - [ -0.0459540500000000, 0.0058183300000000, -0.0347645400000000 ] - [ 0.0458569700000000, 0.0054854500000000, -0.0348470400000000 ] - [ 0.0458758200000000, 0.0060676700000000, -0.0346970300000000 ] - [ -0.0460267900000000, 0.0056523800000000, 0.0347377000000000 ] - [ -0.0458160500000000, 0.0059473100000000, 0.0347423200000000 ] - [ -0.0457938600000000, -0.0059522900000000, -0.0346743100000000 ] - [ -0.0459509300000000, -0.0056424900000000, -0.0347369900000000 ] - [ 0.0464698900000000, -0.0058342900000000, 0.0339057400000000 ] - [ 0.0456671200000000, -0.0055749300000000, 0.0348707000000000 ] - [ 0.0000000000000000, -0.0147451700000000, 0.0003420900000000 ] - [ 0.0000000000000000, -0.0145620800000000, 0.0004035800000000 ] - [ 0.0000000000000000, -0.0146725200000000, -0.0003590600000000 ] - [ 0.0000000000000000, -0.0145768500000000, -0.0004195100000000 ] - [ 0.0000000000000000, 0.0146251400000000, 0.0004127000000000 ] - [ 0.0000000000000000, 0.0146483300000000, 0.0003654000000000 ] - [ 0.0000000000000000, 0.0146935200000000, -0.0003601500000000 ] - [ 0.0000000000000000, 0.0147621900000000, -0.0003194600000000 ] - [ 0.0356574900000000, 0.0235826700000000, -0.0162999600000000 ] - [ 0.0361352000000000, 0.0229861600000000, -0.0156617900000000 ] - [ -0.0364662100000000, 0.0230047900000000, 0.0158468500000000 ] - [ -0.0359001900000000, 0.0231508000000000, 0.0158154000000000 ] - [ -0.0358165900000000, -0.0231687800000000, -0.0157623100000000 ] - [ -0.0363362000000000, -0.0232006800000000, -0.0158619600000000 ] - [ 0.0360345100000000, -0.0231283300000000, 0.0156578500000000 ] - [ 0.0361047000000000, -0.0231862700000000, 0.0160352500000000 ] - [ -0.0360994600000000, -0.0231208900000000, 0.0158187100000000 ] - [ -0.0361195500000000, -0.0232888000000000, 0.0158176300000000 ] - [ 0.0359036100000000, -0.0225302300000000, -0.0155555400000000 ] - [ 0.0362628600000000, -0.0238010300000000, -0.0160525200000000 ] - [ 0.0388110500000000, 0.0227964500000000, 0.0157725300000000 ] - [ 0.0352274500000000, 0.0227560200000000, 0.0156878600000000 ] - [ -0.0359052100000000, 0.0232758800000000, -0.0158793300000000 ] - [ -0.0361743900000000, 0.0231556700000000, -0.0158031500000000 ] - [ 0.0000000000000000, 0.0220126100000000, 0.0310164000000000 ] - [ 0.0000000000000000, -0.0108623800000000, 0.0347523500000000 ] - [ 0.0000000000000000, -0.0121914100000000, -0.0321656900000000 ] - [ 0.0000000000000000, -0.0121764000000000, -0.0381177900000000 ] - [ 0.0000000000000000, 0.0087917200000000, 0.0350323400000000 ] - [ 0.0000000000000000, 0.0095172300000000, 0.0349453900000000 ] - [ 0.0000000000000000, 0.0092065000000000, -0.0367197800000000 ] - [ 0.0000000000000000, 0.0092294200000000, -0.0341931000000000 ] - [ 0.0359052100000000, 0.0232758800000000, -0.0158793300000000 ] - [ 0.0361743900000000, 0.0231556700000000, -0.0158031500000000 ] - [ -0.0388110500000000, 0.0227964500000000, 0.0157725300000000 ] - [ -0.0352274500000000, 0.0227560200000000, 0.0156878600000000 ] - [ -0.0359036100000000, -0.0225302300000000, -0.0155555400000000 ] - [ -0.0362628600000000, -0.0238010300000000, -0.0160525200000000 ] - [ 0.0360994600000000, -0.0231208900000000, 0.0158187100000000 ] - [ 0.0361195500000000, -0.0232888000000000, 0.0158176300000000 ] - [ -0.0360345100000000, -0.0231283300000000, 0.0156578500000000 ] - [ -0.0361047000000000, -0.0231862700000000, 0.0160352500000000 ] - [ 0.0358165900000000, -0.0231687800000000, -0.0157623100000000 ] - [ 0.0363362000000000, -0.0232006800000000, -0.0158619600000000 ] - [ 0.0364662100000000, 0.0230047900000000, 0.0158468500000000 ] - [ 0.0359001900000000, 0.0231508000000000, 0.0158154000000000 ] - [ -0.0356574900000000, 0.0235826700000000, -0.0162999600000000 ] - [ -0.0361352000000000, 0.0229861600000000, -0.0156617900000000 ] - [ 0.0000000000000000, -0.0097018100000000, 0.0350618500000000 ] - [ 0.0000000000000000, -0.0097016100000000, 0.0351114700000000 ] - [ 0.0000000000000000, -0.0095814800000000, -0.0350956300000000 ] - [ 0.0000000000000000, -0.0096773600000000, -0.0351192300000000 ] - [ 0.0000000000000000, 0.0097076500000000, 0.0351275500000000 ] - [ 0.0000000000000000, 0.0095923000000000, 0.0350985200000000 ] - [ 0.0000000000000000, 0.0096574100000000, -0.0351366200000000 ] - [ 0.0000000000000000, 0.0096602100000000, -0.0350623500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0071604700000000, 0.0000204400000000, -0.0000131100000000 ] - [ -0.0071581400000000, -0.0000037300000000, -0.0000307700000000 ] - [ 0.0084775300000000, -0.0007202200000000, 0.0013876300000000 ] - [ 0.0072236500000000, 0.0000637200000000, 0.0000031400000000 ] - [ 0.0071247300000000, 0.0002689700000000, 0.0001150000000000 ] - [ 0.0023117800000000, -0.0051651600000000, 0.0017523700000000 ] - [ -0.0071130200000000, -0.0000323500000000, -0.0000018200000000 ] - [ -0.0071655000000000, 0.0000296500000000, 0.0000098200000000 ] - [ -0.0071247300000000, 0.0002689700000000, 0.0001150000000000 ] - [ -0.0023117800000000, -0.0051651600000000, 0.0017523700000000 ] - [ 0.0071130200000000, -0.0000323500000000, -0.0000018200000000 ] - [ 0.0071655000000000, 0.0000296500000000, 0.0000098200000000 ] - [ 0.0071604700000000, 0.0000204400000000, -0.0000131100000000 ] - [ 0.0071581400000000, -0.0000037300000000, -0.0000307700000000 ] - [ -0.0084775300000000, -0.0007202200000000, 0.0013876300000000 ] - [ -0.0072236500000000, 0.0000637200000000, 0.0000031400000000 ] - [ -0.0469780300000000, -0.0049798100000000, 0.0344920300000000 ] - [ -0.0461259400000000, -0.0059704300000000, 0.0348780500000000 ] - [ 0.0458995000000000, -0.0059161700000000, -0.0345705900000000 ] - [ 0.0459121300000000, -0.0058071500000000, -0.0346059800000000 ] - [ 0.0459439900000000, 0.0058440400000000, 0.0345868900000000 ] - [ 0.0459679000000000, 0.0059240000000000, 0.0346825300000000 ] - [ -0.0464601500000000, 0.0056346800000000, -0.0355700900000000 ] - [ -0.0459807700000000, 0.0059637900000000, -0.0348656800000000 ] - [ 0.0457672300000000, 0.0058830300000000, -0.0348324300000000 ] - [ 0.0458990600000000, 0.0057583800000000, -0.0348001900000000 ] - [ -0.0455624500000000, 0.0057664900000000, 0.0344172100000000 ] - [ -0.0448688200000000, 0.0064703400000000, 0.0342763000000000 ] - [ -0.0471577700000000, -0.0060740000000000, -0.0333301700000000 ] - [ -0.0457400600000000, -0.0058593000000000, -0.0346193300000000 ] - [ 0.0457648300000000, -0.0058373600000000, 0.0347437000000000 ] - [ 0.0457996400000000, -0.0056985800000000, 0.0347587300000000 ] - [ 0.0000000000000000, -0.0144978700000000, 0.0071372400000000 ] - [ 0.0000000000000000, -0.0146287800000000, 0.0005602300000000 ] - [ 0.0000000000000000, -0.0139726000000000, -0.0014495000000000 ] - [ 0.0000000000000000, -0.0148100600000000, -0.0005766700000000 ] - [ 0.0000000000000000, 0.0155953800000000, 0.0120117800000000 ] - [ 0.0000000000000000, 0.0148462200000000, 0.0003935800000000 ] - [ 0.0000000000000000, 0.0175004500000000, 0.0010088100000000 ] - [ 0.0000000000000000, 0.0133962500000000, 0.0012566100000000 ] - [ -0.0457648300000000, -0.0058373600000000, 0.0347437000000000 ] - [ -0.0457996400000000, -0.0056985800000000, 0.0347587300000000 ] - [ 0.0471577700000000, -0.0060740000000000, -0.0333301700000000 ] - [ 0.0457400600000000, -0.0058593000000000, -0.0346193300000000 ] - [ 0.0455624500000000, 0.0057664900000000, 0.0344172100000000 ] - [ 0.0448688200000000, 0.0064703400000000, 0.0342763000000000 ] - [ -0.0457672300000000, 0.0058830300000000, -0.0348324300000000 ] - [ -0.0458990600000000, 0.0057583800000000, -0.0348001900000000 ] - [ 0.0464601500000000, 0.0056346800000000, -0.0355700900000000 ] - [ 0.0459807700000000, 0.0059637900000000, -0.0348656800000000 ] - [ -0.0459439900000000, 0.0058440400000000, 0.0345868900000000 ] - [ -0.0459679000000000, 0.0059240000000000, 0.0346825300000000 ] - [ -0.0458995000000000, -0.0059161700000000, -0.0345705900000000 ] - [ -0.0459121300000000, -0.0058071500000000, -0.0346059800000000 ] - [ 0.0469780300000000, -0.0049798100000000, 0.0344920300000000 ] - [ 0.0461259400000000, -0.0059704300000000, 0.0348780500000000 ] - [ 0.0000000000000000, -0.0146028900000000, 0.0004226000000000 ] - [ 0.0000000000000000, -0.0146092000000000, 0.0004042200000000 ] - [ 0.0000000000000000, -0.0147289800000000, -0.0003815800000000 ] - [ 0.0000000000000000, -0.0145897000000000, -0.0004268000000000 ] - [ 0.0000000000000000, 0.0146681900000000, 0.0003800900000000 ] - [ 0.0000000000000000, 0.0146240900000000, 0.0003880700000000 ] - [ 0.0000000000000000, 0.0146480500000000, -0.0004506400000000 ] - [ 0.0000000000000000, 0.0146357000000000, -0.0003637000000000 ] - [ 0.0383014900000000, 0.0237621000000000, -0.0154558300000000 ] - [ 0.0360546900000000, 0.0228659800000000, -0.0159689800000000 ] - [ -0.0362121300000000, 0.0231800200000000, 0.0158694900000000 ] - [ -0.0361267200000000, 0.0232147600000000, 0.0157116100000000 ] - [ -0.0361813100000000, -0.0232704000000000, -0.0157340700000000 ] - [ -0.0363525500000000, -0.0231608800000000, -0.0158001300000000 ] - [ 0.0363231500000000, -0.0234773400000000, 0.0162278000000000 ] - [ 0.0361412900000000, -0.0229616600000000, 0.0161326700000000 ] - [ -0.0359012400000000, -0.0231355000000000, 0.0159082500000000 ] - [ -0.0361005300000000, -0.0232409600000000, 0.0159266700000000 ] - [ 0.0349107400000000, -0.0229877500000000, -0.0152487900000000 ] - [ 0.0360510500000000, -0.0234521100000000, -0.0156523000000000 ] - [ 0.0357104800000000, 0.0234982100000000, 0.0149227900000000 ] - [ 0.0361246900000000, 0.0230320400000000, 0.0156202100000000 ] - [ -0.0357600800000000, 0.0232310500000000, -0.0159271200000000 ] - [ -0.0360446600000000, 0.0231654200000000, -0.0158934800000000 ] - [ 0.0000000000000000, -0.0055281600000000, 0.0027539000000000 ] - [ 0.0000000000000000, -0.0093091900000000, 0.0347660500000000 ] - [ 0.0000000000000000, -0.0126936900000000, -0.0343480900000000 ] - [ 0.0000000000000000, -0.0067185200000000, -0.0343433600000000 ] - [ 0.0000000000000000, 0.0095854400000000, 0.0366818700000000 ] - [ 0.0000000000000000, 0.0094954300000000, 0.0351546400000000 ] - [ 0.0000000000000000, 0.0112602200000000, -0.0328851400000000 ] - [ 0.0000000000000000, 0.0087452200000000, -0.0351803500000000 ] - [ 0.0357600800000000, 0.0232310500000000, -0.0159271200000000 ] - [ 0.0360446600000000, 0.0231654200000000, -0.0158934800000000 ] - [ -0.0357104800000000, 0.0234982100000000, 0.0149227900000000 ] - [ -0.0361246900000000, 0.0230320400000000, 0.0156202100000000 ] - [ -0.0349107400000000, -0.0229877500000000, -0.0152487900000000 ] - [ -0.0360510500000000, -0.0234521100000000, -0.0156523000000000 ] - [ 0.0359012400000000, -0.0231355000000000, 0.0159082500000000 ] - [ 0.0361005300000000, -0.0232409600000000, 0.0159266700000000 ] - [ -0.0363231500000000, -0.0234773400000000, 0.0162278000000000 ] - [ -0.0361412900000000, -0.0229616600000000, 0.0161326700000000 ] - [ 0.0361813100000000, -0.0232704000000000, -0.0157340700000000 ] - [ 0.0363525500000000, -0.0231608800000000, -0.0158001300000000 ] - [ 0.0362121300000000, 0.0231800200000000, 0.0158694900000000 ] - [ 0.0361267200000000, 0.0232147600000000, 0.0157116100000000 ] - [ -0.0383014900000000, 0.0237621000000000, -0.0154558300000000 ] - [ -0.0360546900000000, 0.0228659800000000, -0.0159689800000000 ] - [ 0.0000000000000000, -0.0096633100000000, 0.0350467300000000 ] - [ 0.0000000000000000, -0.0096137100000000, 0.0350467300000000 ] - [ 0.0000000000000000, -0.0096477900000000, -0.0350784700000000 ] - [ 0.0000000000000000, -0.0096714000000000, -0.0351558000000000 ] - [ 0.0000000000000000, 0.0096794400000000, 0.0351347100000000 ] - [ 0.0000000000000000, 0.0096506200000000, 0.0351603800000000 ] - [ 0.0000000000000000, 0.0096884700000000, -0.0350445900000000 ] - [ 0.0000000000000000, 0.0096141400000000, -0.0350275900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0071121600000000, -0.0000205400000000, 0.0000136800000000 ] - [ -0.0071144700000000, 0.0000037100000000, 0.0000313000000000 ] - [ 0.0057922500000000, 0.0007226800000000, -0.0013670000000000 ] - [ 0.0070480800000000, -0.0000631300000000, -0.0000024000000000 ] - [ 0.0071407400000000, -0.0002619600000000, -0.0001064600000000 ] - [ 0.0120210200000000, 0.0052201800000000, -0.0017494000000000 ] - [ -0.0071594000000000, 0.0000323000000000, 0.0000020300000000 ] - [ -0.0071069800000000, -0.0000295900000000, -0.0000096000000000 ] - [ -0.0071407400000000, -0.0002619600000000, -0.0001064600000000 ] - [ -0.0120210200000000, 0.0052201800000000, -0.0017494000000000 ] - [ 0.0071594000000000, 0.0000323000000000, 0.0000020300000000 ] - [ 0.0071069800000000, -0.0000295900000000, -0.0000096000000000 ] - [ 0.0071121600000000, -0.0000205400000000, 0.0000136800000000 ] - [ 0.0071144700000000, 0.0000037100000000, 0.0000313000000000 ] - [ -0.0057922500000000, 0.0007226800000000, -0.0013670000000000 ] - [ -0.0070480800000000, -0.0000631300000000, -0.0000024000000000 ] - [ -0.0447633700000000, -0.0066584900000000, 0.0349255300000000 ] - [ -0.0456086800000000, -0.0056785800000000, 0.0345405200000000 ] - [ 0.0458342300000000, -0.0057314400000000, -0.0348480600000000 ] - [ 0.0458210700000000, -0.0058402300000000, -0.0348132700000000 ] - [ 0.0457884800000000, 0.0058034000000000, 0.0348311900000000 ] - [ 0.0457648400000000, 0.0057227800000000, 0.0347354600000000 ] - [ -0.0452715900000000, 0.0060130000000000, -0.0338510000000000 ] - [ -0.0457520800000000, 0.0056834800000000, -0.0345546600000000 ] - [ 0.0459656300000000, 0.0057641300000000, -0.0345874100000000 ] - [ 0.0458342900000000, 0.0058884600000000, -0.0346185700000000 ] - [ -0.0461695600000000, 0.0058831800000000, 0.0349966700000000 ] - [ -0.0468725400000000, 0.0051728000000000, 0.0351396300000000 ] - [ -0.0446211800000000, -0.0055818500000000, -0.0360828200000000 ] - [ -0.0459880800000000, -0.0057900800000000, -0.0348004200000000 ] - [ 0.0459670400000000, -0.0058094300000000, 0.0346755700000000 ] - [ 0.0459331200000000, -0.0059474200000000, 0.0346601400000000 ] - [ 0.0000000000000000, -0.0147026600000000, -0.0066681700000000 ] - [ 0.0000000000000000, -0.0146333700000000, 0.0002296200000000 ] - [ 0.0000000000000000, -0.0153010900000000, 0.0006583500000000 ] - [ 0.0000000000000000, -0.0144564600000000, -0.0002126600000000 ] - [ 0.0000000000000000, 0.0136834900000000, -0.0107388800000000 ] - [ 0.0000000000000000, 0.0144224700000000, 0.0003936500000000 ] - [ 0.0000000000000000, 0.0117547200000000, -0.0017663600000000 ] - [ 0.0000000000000000, 0.0158669500000000, -0.0020336700000000 ] - [ -0.0459670400000000, -0.0058094300000000, 0.0346755700000000 ] - [ -0.0459331200000000, -0.0059474200000000, 0.0346601400000000 ] - [ 0.0446211800000000, -0.0055818500000000, -0.0360828200000000 ] - [ 0.0459880800000000, -0.0057900800000000, -0.0348004200000000 ] - [ 0.0461695600000000, 0.0058831800000000, 0.0349966700000000 ] - [ 0.0468725400000000, 0.0051728000000000, 0.0351396300000000 ] - [ -0.0459656300000000, 0.0057641300000000, -0.0345874100000000 ] - [ -0.0458342900000000, 0.0058884600000000, -0.0346185700000000 ] - [ 0.0452715900000000, 0.0060130000000000, -0.0338510000000000 ] - [ 0.0457520800000000, 0.0056834800000000, -0.0345546600000000 ] - [ -0.0457884800000000, 0.0058034000000000, 0.0348311900000000 ] - [ -0.0457648400000000, 0.0057227800000000, 0.0347354600000000 ] - [ -0.0458342300000000, -0.0057314400000000, -0.0348480600000000 ] - [ -0.0458210700000000, -0.0058402300000000, -0.0348132700000000 ] - [ 0.0447633700000000, -0.0066584900000000, 0.0349255300000000 ] - [ 0.0456086800000000, -0.0056785800000000, 0.0345405200000000 ] - [ 0.0000000000000000, -0.0146638100000000, 0.0003651100000000 ] - [ 0.0000000000000000, -0.0146579100000000, 0.0003833500000000 ] - [ 0.0000000000000000, -0.0145382500000000, -0.0004060400000000 ] - [ 0.0000000000000000, -0.0146769600000000, -0.0003615100000000 ] - [ 0.0000000000000000, 0.0145990600000000, 0.0004078600000000 ] - [ 0.0000000000000000, 0.0146425300000000, 0.0004000600000000 ] - [ 0.0000000000000000, 0.0146178900000000, -0.0003367300000000 ] - [ 0.0000000000000000, 0.0146303900000000, -0.0004244100000000 ] - [ 0.0339073000000000, 0.0226503300000000, -0.0161804700000000 ] - [ 0.0361367100000000, 0.0235405900000000, -0.0156703300000000 ] - [ -0.0359813800000000, 0.0232296100000000, 0.0157676700000000 ] - [ -0.0360667400000000, 0.0231947800000000, 0.0159267400000000 ] - [ -0.0360115300000000, -0.0231384800000000, -0.0159041600000000 ] - [ -0.0358397500000000, -0.0232487100000000, -0.0158380200000000 ] - [ 0.0358682800000000, -0.0229324800000000, 0.0154148100000000 ] - [ 0.0360498000000000, -0.0234473900000000, 0.0155067700000000 ] - [ -0.0362906300000000, -0.0232730200000000, 0.0157306800000000 ] - [ -0.0360918600000000, -0.0231684700000000, 0.0157125900000000 ] - [ 0.0372905500000000, -0.0234213100000000, -0.0163935200000000 ] - [ 0.0361419300000000, -0.0229558600000000, -0.0159855000000000 ] - [ 0.0364676800000000, 0.0229192200000000, 0.0167191800000000 ] - [ 0.0360661600000000, 0.0233778500000000, 0.0160198200000000 ] - [ -0.0364302500000000, 0.0231785800000000, -0.0157122600000000 ] - [ -0.0361477100000000, 0.0232434900000000, -0.0157459700000000 ] - [ 0.0000000000000000, -0.0139600800000000, 0.0672085200000000 ] - [ 0.0000000000000000, -0.0099895000000000, 0.0354262600000000 ] - [ 0.0000000000000000, -0.0066219700000000, -0.0358546600000000 ] - [ 0.0000000000000000, -0.0125623300000000, -0.0358499600000000 ] - [ 0.0000000000000000, 0.0097145100000000, 0.0335093800000000 ] - [ 0.0000000000000000, 0.0098021400000000, 0.0350391100000000 ] - [ 0.0000000000000000, 0.0080232400000000, -0.0373346100000000 ] - [ 0.0000000000000000, 0.0105517100000000, -0.0350088000000000 ] - [ 0.0364302500000000, 0.0231785800000000, -0.0157122600000000 ] - [ 0.0361477100000000, 0.0232434900000000, -0.0157459700000000 ] - [ -0.0364676800000000, 0.0229192200000000, 0.0167191800000000 ] - [ -0.0360661600000000, 0.0233778500000000, 0.0160198200000000 ] - [ -0.0372905500000000, -0.0234213100000000, -0.0163935200000000 ] - [ -0.0361419300000000, -0.0229558600000000, -0.0159855000000000 ] - [ 0.0362906300000000, -0.0232730200000000, 0.0157306800000000 ] - [ 0.0360918600000000, -0.0231684700000000, 0.0157125900000000 ] - [ -0.0358682800000000, -0.0229324800000000, 0.0154148100000000 ] - [ -0.0360498000000000, -0.0234473900000000, 0.0155067700000000 ] - [ 0.0360115300000000, -0.0231384800000000, -0.0159041600000000 ] - [ 0.0358397500000000, -0.0232487100000000, -0.0158380200000000 ] - [ 0.0359813800000000, 0.0232296100000000, 0.0157676700000000 ] - [ 0.0360667400000000, 0.0231947800000000, 0.0159267400000000 ] - [ -0.0339073000000000, 0.0226503300000000, -0.0161804700000000 ] - [ -0.0361367100000000, 0.0235405900000000, -0.0156703300000000 ] - [ 0.0000000000000000, -0.0096354400000000, 0.0351481300000000 ] - [ 0.0000000000000000, -0.0096853000000000, 0.0351481300000000 ] - [ 0.0000000000000000, -0.0096514200000000, -0.0351170100000000 ] - [ 0.0000000000000000, -0.0096280000000000, -0.0350396200000000 ] - [ 0.0000000000000000, 0.0096197000000000, 0.0350606200000000 ] - [ 0.0000000000000000, 0.0096484300000000, 0.0350352800000000 ] - [ 0.0000000000000000, 0.0096102900000000, -0.0351504100000000 ] - [ 0.0000000000000000, 0.0096849100000000, -0.0351673100000000 ]