# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8db311f8-70b5-47dd-aa2c-952ea85b011b/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 H8NF5 / I4_1/a (88) / materials id 28124](https://mdr.nims.go.jp/datasets/1061b98a-0847-451c-965c-e2107caba0ec) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.100182750000000, 3.100182750000000, 6.827156365000000 ] # a - [ 3.100182750000000, -3.100182750000000, 6.827156365000000 ] # b - [ 3.100182750000000, 3.100182750000000, -6.827156365000000 ] # c points: - symbol: H # 1 coordinates: [ 0.143432920000000, 0.137995790000000, 0.194470730000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.698962190000000, 0.393432920000000, 0.505437130000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.887995790000000, 0.193525060000000, 0.494562870000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.943525060000000, 0.948962190000000, 0.805529270000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.606567080000000, 0.112004210000000, 0.305529270000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.051037810000000, 0.856567080000000, 0.994562870000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.862004210000000, 0.056474940000000, 0.005437130000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.806474940000000, 0.301037810000000, 0.694470730000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.687347040000000, 0.702733280000000, 0.266427240000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.170919800000000, 0.937347040000000, 0.484613760000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.452733280000000, 0.686306040000000, 0.515386240000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.436306040000000, 0.420919800000000, 0.733572760000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.313693960000000, 0.829080200000000, 0.766427240000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.297266720000000, 0.563693960000000, 0.984613760000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.579080200000000, 0.312652960000000, 0.015386240000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.062652960000000, 0.547266720000000, 0.233572760000000 ] mass: 1.007940 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: F # 19 coordinates: [ 0.815024500000000, 0.843132030000000, 0.451005450000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.114019050000000, 0.065024500000000, 0.471892470000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.593132030000000, 0.642126580000000, 0.528107530000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.392126580000000, 0.364019050000000, 0.548994550000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.934975500000000, 0.406867970000000, 0.048994550000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.635980950000000, 0.184975500000000, 0.028107530000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.156867970000000, 0.607873420000000, 0.971892470000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.357873420000000, 0.885980950000000, 0.951005450000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.161280814816481, 0.073236933983714 ] # a* - [ 0.161280814816481, 0.000000000000000, 0.073236933983714 ] # b* - [ 0.161280814816481, 0.161280814816481, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.200365500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.200365500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.654312729999999 ] # c points: - symbol: H # 1 coordinates: [ 0.594516800000000, 0.599953930000000, 0.543478990000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.599953930000000, 0.905483200000000, 0.793478990000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.400046070000000, 0.094516800000000, 0.793478990000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.405483200000000, 0.400046070000000, 0.543478990000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.405483200000000, 0.900046070000000, 0.706521010000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.400046070000000, 0.594516800000000, 0.456521010000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.599953930000000, 0.405483200000000, 0.456521010000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.594516800000000, 0.099953930000000, 0.706521010000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.140906740000000, 0.125520500000000, 0.561826540000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.125520500000000, 0.359093260000000, 0.811826540000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.874479500000000, 0.640906740000000, 0.811826540000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.859093260000000, 0.874479500000000, 0.561826540000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.140906740000000, 0.625520500000000, 0.688173460000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.125520500000000, 0.859093260000000, 0.438173460000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.874479500000000, 0.140906740000000, 0.438173460000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.859093260000000, 0.374479500000000, 0.688173460000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.094516800000000, 0.099953930000000, 0.043478990000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.099953930000000, 0.405483200000000, 0.293478990000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 19 coordinates: [ 0.900046070000000, 0.594516800000000, 0.293478990000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 20 coordinates: [ 0.905483200000000, 0.900046070000000, 0.043478990000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 21 coordinates: [ 0.905483200000000, 0.400046070000000, 0.206521010000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 22 coordinates: [ 0.900046070000000, 0.094516800000000, 0.956521010000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 23 coordinates: [ 0.099953930000000, 0.905483200000000, 0.956521010000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 24 coordinates: [ 0.094516800000000, 0.599953930000000, 0.206521010000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 25 coordinates: [ 0.640906740000000, 0.625520500000000, 0.061826540000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 26 coordinates: [ 0.625520500000000, 0.859093260000000, 0.311826540000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 27 coordinates: [ 0.374479500000000, 0.140906740000000, 0.311826540000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 28 coordinates: [ 0.359093260000000, 0.374479500000000, 0.061826540000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 29 coordinates: [ 0.640906740000000, 0.125520500000000, 0.188173460000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 30 coordinates: [ 0.625520500000000, 0.359093260000000, 0.938173460000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 31 coordinates: [ 0.374479500000000, 0.640906740000000, 0.938173460000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 32 coordinates: [ 0.359093260000000, 0.874479500000000, 0.188173460000000 ] mass: 1.007940 reduced_to: 16 - symbol: N # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 34 - symbol: F # 37 coordinates: [ 0.239556490000000, 0.211448960000000, 0.603575540000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.211448960000000, 0.260443510000000, 0.853575540000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.788551040000000, 0.739556490000000, 0.853575540000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.760443510000000, 0.788551040000000, 0.603575540000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.760443510000000, 0.288551040000000, 0.646424460000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.788551040000000, 0.239556490000000, 0.396424460000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.211448960000000, 0.760443510000000, 0.396424460000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.239556490000000, 0.711448960000000, 0.646424460000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.739556490000000, 0.711448960000000, 0.103575540000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 48 coordinates: [ 0.711448960000000, 0.760443510000000, 0.353575540000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 49 coordinates: [ 0.288551040000000, 0.239556490000000, 0.353575540000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 50 coordinates: [ 0.260443510000000, 0.288551040000000, 0.103575540000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 51 coordinates: [ 0.260443510000000, 0.788551040000000, 0.146424460000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 52 coordinates: [ 0.288551040000000, 0.739556490000000, 0.896424460000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 53 coordinates: [ 0.711448960000000, 0.260443510000000, 0.896424460000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 54 coordinates: [ 0.739556490000000, 0.211448960000000, 0.146424460000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 46supercell: lattice: - [ 6.200365500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.200365500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.654312729999999 ] # c points: - symbol: H # 1 coordinates: [ 0.594516800000000, 0.599953930000000, 0.543478990000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.599953930000000, 0.905483200000000, 0.793478990000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.400046070000000, 0.094516800000000, 0.793478990000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.405483200000000, 0.400046070000000, 0.543478990000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.405483200000000, 0.900046070000000, 0.706521010000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.400046070000000, 0.594516800000000, 0.456521010000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.599953930000000, 0.405483200000000, 0.456521010000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.594516800000000, 0.099953930000000, 0.706521010000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.140906740000000, 0.125520500000000, 0.561826540000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.125520500000000, 0.359093260000000, 0.811826540000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.874479500000000, 0.640906740000000, 0.811826540000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.859093260000000, 0.874479500000000, 0.561826540000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.140906740000000, 0.625520500000000, 0.688173460000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.125520500000000, 0.859093260000000, 0.438173460000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.874479500000000, 0.140906740000000, 0.438173460000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.859093260000000, 0.374479500000000, 0.688173460000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.094516800000000, 0.099953930000000, 0.043478990000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.099953930000000, 0.405483200000000, 0.293478990000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 19 coordinates: [ 0.900046070000000, 0.594516800000000, 0.293478990000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 20 coordinates: [ 0.905483200000000, 0.900046070000000, 0.043478990000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 21 coordinates: [ 0.905483200000000, 0.400046070000000, 0.206521010000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 22 coordinates: [ 0.900046070000000, 0.094516800000000, 0.956521010000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 23 coordinates: [ 0.099953930000000, 0.905483200000000, 0.956521010000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 24 coordinates: [ 0.094516800000000, 0.599953930000000, 0.206521010000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 25 coordinates: [ 0.640906740000000, 0.625520500000000, 0.061826540000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 26 coordinates: [ 0.625520500000000, 0.859093260000000, 0.311826540000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 27 coordinates: [ 0.374479500000000, 0.140906740000000, 0.311826540000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 28 coordinates: [ 0.359093260000000, 0.374479500000000, 0.061826540000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 29 coordinates: [ 0.640906740000000, 0.125520500000000, 0.188173460000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 30 coordinates: [ 0.625520500000000, 0.359093260000000, 0.938173460000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 31 coordinates: [ 0.374479500000000, 0.640906740000000, 0.938173460000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 32 coordinates: [ 0.359093260000000, 0.874479500000000, 0.188173460000000 ] mass: 1.007940 reduced_to: 16 - symbol: N # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 34 - symbol: F # 37 coordinates: [ 0.239556490000000, 0.211448960000000, 0.603575540000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.211448960000000, 0.260443510000000, 0.853575540000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.788551040000000, 0.739556490000000, 0.853575540000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.760443510000000, 0.788551040000000, 0.603575540000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.760443510000000, 0.288551040000000, 0.646424460000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.788551040000000, 0.239556490000000, 0.396424460000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.211448960000000, 0.760443510000000, 0.396424460000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.239556490000000, 0.711448960000000, 0.646424460000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.739556490000000, 0.711448960000000, 0.103575540000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 48 coordinates: [ 0.711448960000000, 0.760443510000000, 0.353575540000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 49 coordinates: [ 0.288551040000000, 0.239556490000000, 0.353575540000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 50 coordinates: [ 0.260443510000000, 0.288551040000000, 0.103575540000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 51 coordinates: [ 0.260443510000000, 0.788551040000000, 0.146424460000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 52 coordinates: [ 0.288551040000000, 0.739556490000000, 0.896424460000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 53 coordinates: [ 0.711448960000000, 0.260443510000000, 0.896424460000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 54 coordinates: [ 0.739556490000000, 0.211448960000000, 0.146424460000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 46displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1483209100000000, -0.0984464500000000, -0.0971898200000000 ] - [ -0.0009008900000000, 0.0005227100000000, -0.0002459100000000 ] - [ 0.0006797900000000, -0.0003058600000000, -0.0005541200000000 ] - [ 0.0108040300000000, 0.0089909100000000, 0.0090625500000000 ] - [ -0.0001328300000000, 0.0000781300000000, 0.0000319800000000 ] - [ 0.0118608200000000, 0.0104936000000000, 0.0097872000000000 ] - [ -0.0180026300000000, -0.0104902300000000, -0.0102605800000000 ] - [ -0.0011926600000000, -0.0003998400000000, 0.0009638500000000 ] - [ 0.0005619200000000, 0.0005903000000000, 0.0004091800000000 ] - [ 0.0003364700000000, 0.0005749600000000, 0.0000272900000000 ] - [ 0.0000922900000000, -0.0009204900000000, 0.0002492000000000 ] - [ 0.0063289400000000, 0.0046488900000000, -0.0051245600000000 ] - [ 0.0011092000000000, 0.0008802100000000, -0.0004791100000000 ] - [ 0.0016696500000000, -0.0002461400000000, -0.0010032500000000 ] - [ -0.0008746700000000, 0.0003205300000000, -0.0013956800000000 ] - [ 0.0015687100000000, -0.0004707600000000, 0.0013448300000000 ] - [ -0.0004261800000000, -0.0006355300000000, -0.0004693800000000 ] - [ -0.0004278600000000, 0.0003077100000000, -0.0004493200000000 ] - [ 0.0006704000000000, -0.0005238000000000, -0.0007022400000000 ] - [ 0.0004394100000000, 0.0006511300000000, -0.0004655500000000 ] - [ 0.0004966200000000, 0.0007334200000000, 0.0007216700000000 ] - [ 0.0007533700000000, -0.0005248600000000, 0.0007364000000000 ] - [ -0.0007045300000000, 0.0005249200000000, 0.0007119600000000 ] - [ -0.0005004600000000, -0.0007299400000000, 0.0007225600000000 ] - [ -0.0006937800000000, 0.0001009000000000, 0.0000378100000000 ] - [ -0.0002545000000000, 0.0009307500000000, -0.0001016300000000 ] - [ -0.0001735000000000, -0.0003570300000000, 0.0003356800000000 ] - [ 0.0006620800000000, -0.0001248200000000, 0.0000460200000000 ] - [ -0.0009385300000000, -0.0000747000000000, 0.0004384400000000 ] - [ -0.0001351100000000, 0.0009162900000000, 0.0004286700000000 ] - [ 0.0000540200000000, -0.0008859700000000, 0.0003760800000000 ] - [ 0.0009173400000000, 0.0001009400000000, 0.0004354800000000 ] - [ 0.1418688400000000, 0.0936868400000000, 0.0906029800000000 ] - [ 0.0005634900000000, -0.0000472100000000, -0.0002123100000000 ] - [ -0.0000226500000000, -0.0000071400000000, -0.0001619200000000 ] - [ -0.0000831400000000, 0.0000692000000000, -0.0001339200000000 ] - [ -0.0013577700000000, -0.0007716700000000, 0.0001115000000000 ] - [ -0.0000986600000000, 0.0000651200000000, 0.0000314700000000 ] - [ -0.0000012600000000, 0.0000355000000000, -0.0001346600000000 ] - [ -0.0019109900000000, -0.0058943300000000, 0.0010234500000000 ] - [ 0.0006984500000000, 0.0002901500000000, -0.0006394900000000 ] - [ 0.0024230800000000, -0.0015179300000000, 0.0000046300000000 ] - [ -0.0016022400000000, 0.0007021500000000, -0.0002228600000000 ] - [ -0.0022340100000000, 0.0001992700000000, 0.0012493600000000 ] - [ -0.0026838300000000, -0.0021303400000000, 0.0027855600000000 ] - [ -0.0011457800000000, -0.0002932000000000, -0.0001204700000000 ] - [ -0.0000348100000000, 0.0000035700000000, 0.0000286000000000 ] - [ 0.0006931800000000, 0.0000818600000000, 0.0003165300000000 ] - [ -0.0007459100000000, -0.0004455200000000, -0.0004085900000000 ] - [ 0.0000443600000000, 0.0000088000000000, 0.0000048700000000 ] - [ -0.0000494000000000, -0.0000455400000000, -0.0004836000000000 ] - [ -0.0000402900000000, 0.0000433900000000, -0.0004117000000000 ] - [ 0.0000726900000000, -0.0000343900000000, -0.0004938300000000 ] - [ 0.0000549100000000, 0.0000369900000000, -0.0004872900000000 ] - [ 0.0000450300000000, -0.0000113500000000, -0.0003455200000000 ] - [ 0.0002206700000000, -0.0002540600000000, -0.0003284900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1489012400000000, 0.1017270700000000, 0.1004885800000000 ] - [ -0.0004915800000000, 0.0004505100000000, -0.0009387400000000 ] - [ 0.0007088900000000, -0.0006654800000000, -0.0006346200000000 ] - [ -0.0099142200000000, -0.0078298500000000, -0.0104442500000000 ] - [ 0.0011085800000000, 0.0013164100000000, 0.0011618700000000 ] - [ -0.0105789600000000, -0.0116628300000000, -0.0088687700000000 ] - [ 0.0167891500000000, 0.0116646200000000, 0.0116383300000000 ] - [ 0.0002127200000000, -0.0009810100000000, 0.0002273600000000 ] - [ -0.0021246500000000, -0.0005550800000000, -0.0007888400000000 ] - [ -0.0003111300000000, 0.0009966000000000, -0.0004025700000000 ] - [ -0.0001158000000000, -0.0006571400000000, -0.0006220300000000 ] - [ -0.0046715200000000, -0.0045909200000000, 0.0046785700000000 ] - [ -0.0026878000000000, -0.0008764700000000, 0.0008734700000000 ] - [ -0.0016346700000000, 0.0018153200000000, 0.0013617100000000 ] - [ 0.0008425000000000, -0.0018857300000000, 0.0017630700000000 ] - [ 0.0000024900000000, 0.0004364800000000, -0.0009590400000000 ] - [ -0.0005475000000000, -0.0007539300000000, -0.0007178600000000 ] - [ -0.0009571900000000, 0.0006643800000000, -0.0007369800000000 ] - [ 0.0007172000000000, -0.0004497600000000, -0.0004878000000000 ] - [ 0.0005332600000000, 0.0007376200000000, -0.0007214300000000 ] - [ 0.0004782400000000, 0.0006583700000000, 0.0004719800000000 ] - [ 0.0006376000000000, -0.0004507900000000, 0.0004578700000000 ] - [ -0.0006871400000000, 0.0004503200000000, 0.0004822900000000 ] - [ -0.0004752400000000, -0.0006620300000000, 0.0004714000000000 ] - [ -0.0008818700000000, -0.0000784700000000, -0.0004133300000000 ] - [ 0.0002765100000000, 0.0006420900000000, -0.0002743600000000 ] - [ 0.0001453300000000, -0.0012145100000000, -0.0007101900000000 ] - [ 0.0009118600000000, 0.0001012200000000, -0.0004211700000000 ] - [ -0.0006441000000000, 0.0000911800000000, -0.0000507100000000 ] - [ 0.0001520100000000, 0.0006639800000000, -0.0000411900000000 ] - [ -0.0000710500000000, -0.0006964700000000, 0.0000125100000000 ] - [ 0.0006634200000000, -0.0001187100000000, -0.0000478000000000 ] - [ -0.1434344100000000, -0.0980269900000000, -0.0947313000000000 ] - [ -0.0005607500000000, 0.0000407600000000, 0.0002086100000000 ] - [ 0.0000219900000000, 0.0000070700000000, 0.0001594100000000 ] - [ 0.0000804400000000, -0.0000694300000000, 0.0001320000000000 ] - [ 0.0013128200000000, 0.0007854300000000, 0.0004235500000000 ] - [ 0.0001243500000000, -0.0000328600000000, 0.0004612300000000 ] - [ -0.0000240500000000, -0.0000686700000000, 0.0006246600000000 ] - [ 0.0019252300000000, 0.0056979300000000, -0.0005644200000000 ] - [ -0.0006469500000000, -0.0003226300000000, 0.0001525700000000 ] - [ -0.0024514200000000, 0.0014815600000000, -0.0004881400000000 ] - [ 0.0016238700000000, -0.0006671400000000, -0.0002848100000000 ] - [ 0.0022178600000000, -0.0001558000000000, -0.0017733900000000 ] - [ 0.0026505400000000, 0.0021037200000000, -0.0027503600000000 ] - [ 0.0011442700000000, 0.0003050000000000, 0.0001130700000000 ] - [ 0.0000064400000000, 0.0000278500000000, 0.0004683800000000 ] - [ -0.0006625100000000, -0.0000398700000000, 0.0001673500000000 ] - [ 0.0007062200000000, 0.0004106200000000, 0.0009007000000000 ] - [ -0.0000114900000000, -0.0000345700000000, 0.0004853700000000 ] - [ 0.0000709200000000, 0.0000094900000000, -0.0000269300000000 ] - [ -0.0000034300000000, -0.0000576600000000, -0.0001069300000000 ] - [ -0.0000407000000000, 0.0000602900000000, -0.0000126600000000 ] - [ -0.0000747800000000, -0.0000001700000000, -0.0000248800000000 ] - [ -0.0000422400000000, 0.0000069200000000, 0.0003392000000000 ] - [ -0.0002188000000000, 0.0002521500000000, 0.0003204100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0980055600000000, -0.1581103300000000, -0.1033050800000000 ] - [ -0.0007996100000000, 0.0004610400000000, -0.0001212600000000 ] - [ 0.0005057200000000, -0.0002187600000000, -0.0005337900000000 ] - [ 0.0087752300000000, 0.0119185100000000, 0.0094900100000000 ] - [ -0.0001385400000000, 0.0008804000000000, 0.0012068200000000 ] - [ -0.0086644600000000, -0.0177886700000000, -0.0098036100000000 ] - [ 0.0086704200000000, 0.0116529800000000, 0.0091376100000000 ] - [ -0.0002000600000000, 0.0008179400000000, 0.0004534900000000 ] - [ -0.0000261300000000, 0.0013014100000000, 0.0004888300000000 ] - [ 0.0001281100000000, 0.0006908400000000, -0.0001401700000000 ] - [ 0.0001656900000000, -0.0011846200000000, 0.0000734400000000 ] - [ 0.0065762300000000, 0.0051957000000000, -0.0061365800000000 ] - [ -0.0004285400000000, -0.0008780400000000, 0.0006263800000000 ] - [ 0.0010961100000000, -0.0003962700000000, -0.0015573300000000 ] - [ -0.0010215100000000, 0.0010930000000000, -0.0011538900000000 ] - [ -0.0004454300000000, -0.0012291400000000, -0.0010302300000000 ] - [ -0.0004270900000000, -0.0006336500000000, -0.0004718000000000 ] - [ -0.0005065300000000, 0.0004714300000000, -0.0003214700000000 ] - [ 0.0007993700000000, -0.0006933800000000, -0.0005663400000000 ] - [ 0.0004426900000000, 0.0006498500000000, -0.0004680200000000 ] - [ 0.0005245900000000, 0.0007750400000000, 0.0007342300000000 ] - [ 0.0007312600000000, -0.0004962500000000, 0.0007087400000000 ] - [ -0.0007309600000000, 0.0005449000000000, 0.0007337900000000 ] - [ -0.0005215800000000, -0.0007748000000000, 0.0007392700000000 ] - [ -0.0006950200000000, 0.0000935600000000, 0.0000321700000000 ] - [ -0.0001596600000000, 0.0009234500000000, -0.0004015100000000 ] - [ -0.0003399600000000, -0.0003840900000000, 0.0001238200000000 ] - [ 0.0006635200000000, -0.0001236100000000, 0.0000417400000000 ] - [ -0.0008786800000000, -0.0000272700000000, 0.0003817600000000 ] - [ -0.0000841300000000, 0.0008617900000000, 0.0003740200000000 ] - [ 0.0000972800000000, -0.0009457900000000, 0.0004222500000000 ] - [ 0.0008597100000000, 0.0000477400000000, 0.0003829600000000 ] - [ 0.0932640900000000, 0.1517497900000000, 0.0958897700000000 ] - [ 0.0002466200000000, -0.0006389800000000, -0.0002616200000000 ] - [ -0.0000065500000000, -0.0000237800000000, -0.0001579500000000 ] - [ -0.0000980400000000, 0.0000774200000000, -0.0001479200000000 ] - [ -0.0007981600000000, -0.0014791400000000, 0.0000274800000000 ] - [ 0.0000510200000000, -0.0000657900000000, 0.0000848300000000 ] - [ -0.0001069600000000, 0.0001880300000000, -0.0001039200000000 ] - [ -0.0063006400000000, -0.0028108100000000, 0.0016878100000000 ] - [ 0.0012854300000000, -0.0014580100000000, 0.0017304900000000 ] - [ 0.0009316200000000, -0.0018248600000000, -0.0002389600000000 ] - [ -0.0018002200000000, 0.0026002100000000, -0.0000222700000000 ] - [ -0.0005945200000000, 0.0012800100000000, -0.0001549000000000 ] - [ -0.0027344300000000, -0.0026577300000000, 0.0031900400000000 ] - [ 0.0003685700000000, 0.0010281100000000, 0.0001147400000000 ] - [ -0.0000425100000000, 0.0000115800000000, 0.0000337600000000 ] - [ 0.0001268600000000, 0.0004720700000000, 0.0007199900000000 ] - [ -0.0000361200000000, -0.0007461200000000, -0.0001164100000000 ] - [ 0.0000528700000000, 0.0000020000000000, 0.0000071000000000 ] - [ -0.0000045600000000, 0.0000010500000000, -0.0004691300000000 ] - [ -0.0000380200000000, 0.0000740300000000, -0.0004901500000000 ] - [ 0.0000303500000000, -0.0000467300000000, -0.0004033200000000 ] - [ 0.0000072300000000, -0.0000062100000000, -0.0004656000000000 ] - [ 0.0000025000000000, 0.0000406100000000, -0.0003380900000000 ] - [ 0.0002310900000000, -0.0002616200000000, -0.0002560000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.1021808400000000, 0.1591381200000000, 0.1072992000000000 ] - [ -0.0005909500000000, 0.0005103200000000, -0.0010606200000000 ] - [ 0.0008798900000000, -0.0007506600000000, -0.0006532400000000 ] - [ -0.0080457300000000, -0.0106444400000000, -0.0108955400000000 ] - [ 0.0010999300000000, 0.0005029600000000, -0.0000149400000000 ] - [ 0.0102535100000000, 0.0170033900000000, 0.0112061100000000 ] - [ -0.0102488600000000, -0.0107868400000000, -0.0081942600000000 ] - [ -0.0007810300000000, -0.0022005300000000, 0.0007441300000000 ] - [ -0.0015327900000000, -0.0012641500000000, -0.0008675500000000 ] - [ -0.0001028300000000, 0.0008825000000000, -0.0002362800000000 ] - [ -0.0001867000000000, -0.0003953600000000, -0.0004467900000000 ] - [ -0.0049004800000000, -0.0051284400000000, 0.0056523600000000 ] - [ -0.0011331700000000, 0.0008969900000000, -0.0002480700000000 ] - [ -0.0010608000000000, 0.0019574700000000, 0.0019216800000000 ] - [ 0.0009878400000000, -0.0026468400000000, 0.0015065000000000 ] - [ 0.0020318400000000, 0.0012168300000000, 0.0014185000000000 ] - [ -0.0005453300000000, -0.0007547800000000, -0.0007141900000000 ] - [ -0.0008783900000000, 0.0004979600000000, -0.0008634200000000 ] - [ 0.0005876100000000, -0.0002815200000000, -0.0006209900000000 ] - [ 0.0005290900000000, 0.0007376400000000, -0.0007177000000000 ] - [ 0.0004496400000000, 0.0006155200000000, 0.0004592700000000 ] - [ 0.0006593500000000, -0.0004789200000000, 0.0004851800000000 ] - [ -0.0006595000000000, 0.0004292100000000, 0.0004596700000000 ] - [ -0.0004536100000000, -0.0006169900000000, 0.0004537400000000 ] - [ -0.0008797100000000, -0.0000707100000000, -0.0004067000000000 ] - [ 0.0001833600000000, 0.0006503300000000, 0.0000224100000000 ] - [ 0.0003128200000000, -0.0011832400000000, -0.0004959100000000 ] - [ 0.0009097500000000, 0.0000990800000000, -0.0004158600000000 ] - [ -0.0007031500000000, 0.0000444100000000, 0.0000062300000000 ] - [ 0.0001008000000000, 0.0007187900000000, 0.0000141400000000 ] - [ -0.0001147700000000, -0.0006363400000000, -0.0000339600000000 ] - [ 0.0007212000000000, -0.0000655300000000, 0.0000044400000000 ] - [ -0.0980462000000000, -0.1541130100000000, -0.1007285000000000 ] - [ -0.0002379300000000, 0.0006365800000000, 0.0002569400000000 ] - [ 0.0000059600000000, 0.0000235600000000, 0.0001549400000000 ] - [ 0.0000953900000000, -0.0000758400000000, 0.0001453000000000 ] - [ 0.0007530700000000, 0.0014842700000000, 0.0005089100000000 ] - [ -0.0000239500000000, 0.0000961200000000, 0.0004079300000000 ] - [ 0.0000803300000000, -0.0002196800000000, 0.0005931700000000 ] - [ 0.0061431900000000, 0.0027304800000000, -0.0012104100000000 ] - [ -0.0012639500000000, 0.0014274200000000, -0.0022416300000000 ] - [ -0.0009280100000000, 0.0017616600000000, -0.0002439700000000 ] - [ 0.0018412100000000, -0.0025866100000000, -0.0004851100000000 ] - [ 0.0005526100000000, -0.0012311100000000, -0.0003382200000000 ] - [ 0.0026927600000000, 0.0026191700000000, -0.0031409500000000 ] - [ -0.0003848600000000, -0.0010292500000000, -0.0001185700000000 ] - [ 0.0000130600000000, 0.0000187000000000, 0.0004613400000000 ] - [ -0.0001005700000000, -0.0004238900000000, -0.0002330800000000 ] - [ -0.0000120400000000, 0.0007109100000000, 0.0006051600000000 ] - [ -0.0000186600000000, -0.0000269900000000, 0.0004811700000000 ] - [ 0.0000276400000000, -0.0000361300000000, -0.0000404900000000 ] - [ -0.0000045300000000, -0.0000888600000000, -0.0000277300000000 ] - [ 0.0000019700000000, 0.0000718500000000, -0.0001049100000000 ] - [ -0.0000276600000000, 0.0000420500000000, -0.0000468300000000 ] - [ 0.0000008600000000, -0.0000454500000000, 0.0003308900000000 ] - [ -0.0002293500000000, 0.0002578000000000, 0.0002471200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0970851900000000, -0.1036266900000000, -0.1576732400000000 ] - [ -0.0006700700000000, 0.0005978200000000, -0.0000746300000000 ] - [ 0.0004252700000000, -0.0003455000000000, -0.0004149400000000 ] - [ -0.0091749000000000, -0.0094013800000000, -0.0182794400000000 ] - [ -0.0000777900000000, 0.0013120400000000, 0.0007851300000000 ] - [ 0.0092378800000000, 0.0103707200000000, 0.0112499600000000 ] - [ 0.0097259500000000, 0.0096877800000000, 0.0112506500000000 ] - [ -0.0008597400000000, -0.0005534400000000, 0.0006978400000000 ] - [ -0.0000362900000000, 0.0006564500000000, -0.0004922100000000 ] - [ 0.0003489900000000, 0.0003527200000000, 0.0002428700000000 ] - [ 0.0000715500000000, -0.0007126500000000, 0.0004520900000000 ] - [ 0.0039504400000000, 0.0021107400000000, -0.0077234800000000 ] - [ -0.0005394000000000, -0.0004081200000000, 0.0003476100000000 ] - [ 0.0010265100000000, -0.0004603600000000, -0.0011656800000000 ] - [ -0.0011154200000000, 0.0003454700000000, -0.0012236500000000 ] - [ 0.0018650500000000, -0.0006863800000000, 0.0007472500000000 ] - [ -0.0003662100000000, -0.0005773500000000, -0.0003022600000000 ] - [ -0.0006392700000000, 0.0004516500000000, -0.0004165400000000 ] - [ 0.0002347000000000, -0.0001495900000000, -0.0000818900000000 ] - [ 0.0003623500000000, 0.0005735900000000, -0.0002786200000000 ] - [ 0.0006172500000000, 0.0008382600000000, 0.0008952500000000 ] - [ 0.0008369300000000, -0.0006067100000000, 0.0009033300000000 ] - [ -0.0008115100000000, 0.0006309000000000, 0.0009031700000000 ] - [ -0.0006182100000000, -0.0008436000000000, 0.0008882500000000 ] - [ -0.0004849200000000, 0.0002875000000000, 0.0003939100000000 ] - [ 0.0008381100000000, -0.0001138400000000, 0.0007884300000000 ] - [ -0.0000382800000000, -0.0007018400000000, 0.0001042000000000 ] - [ 0.0004971700000000, -0.0002766300000000, 0.0003641300000000 ] - [ -0.0011199300000000, -0.0003100800000000, 0.0007716200000000 ] - [ -0.0002703700000000, 0.0010629300000000, 0.0007782000000000 ] - [ 0.0002337400000000, -0.0010896100000000, 0.0007757000000000 ] - [ 0.0011471600000000, 0.0002775600000000, 0.0007724400000000 ] - [ 0.0906437700000000, 0.0963402900000000, 0.1472521000000000 ] - [ 0.0004351100000000, -0.0002732400000000, -0.0002957000000000 ] - [ -0.0000091200000000, -0.0000090200000000, -0.0003944000000000 ] - [ 0.0001286400000000, -0.0001032100000000, -0.0003997700000000 ] - [ -0.0018392000000000, -0.0020514400000000, 0.0026668900000000 ] - [ -0.0000234400000000, 0.0001519400000000, -0.0002175600000000 ] - [ -0.0000948800000000, -0.0000781000000000, -0.0003889500000000 ] - [ -0.0035772800000000, -0.0030084700000000, 0.0096495000000000 ] - [ -0.0003940500000000, 0.0007924400000000, 0.0003088700000000 ] - [ 0.0008739200000000, -0.0012309700000000, -0.0001104400000000 ] - [ -0.0011054200000000, 0.0008455200000000, -0.0001409600000000 ] - [ 0.0002398800000000, 0.0002254100000000, 0.0002979400000000 ] - [ -0.0021452800000000, -0.0018444800000000, 0.0035231900000000 ] - [ -0.0004368900000000, 0.0003171500000000, -0.0005938500000000 ] - [ -0.0001048300000000, -0.0000452100000000, -0.0003432700000000 ] - [ 0.0001179300000000, 0.0008078700000000, -0.0012843100000000 ] - [ -0.0000083800000000, 0.0000353600000000, -0.0000182500000000 ] - [ 0.0001055100000000, 0.0000399700000000, -0.0003012900000000 ] - [ -0.0001109900000000, -0.0000844000000000, -0.0008156500000000 ] - [ -0.0000471600000000, 0.0000753600000000, -0.0008293300000000 ] - [ 0.0000654300000000, -0.0000567700000000, -0.0008304500000000 ] - [ 0.0001070500000000, 0.0000931100000000, -0.0008169600000000 ] - [ 0.0000046900000000, -0.0000030400000000, -0.0008853900000000 ] - [ -0.0003365600000000, 0.0003715600000000, -0.0010174100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.1005989500000000, 0.1069704500000000, 0.1580298400000000 ] - [ -0.0007282900000000, 0.0003865300000000, -0.0011189600000000 ] - [ 0.0009705500000000, -0.0006367300000000, -0.0007810200000000 ] - [ 0.0103284500000000, 0.0109804000000000, 0.0172743500000000 ] - [ 0.0010522500000000, 0.0000905600000000, 0.0004115700000000 ] - [ -0.0080956300000000, -0.0115279400000000, -0.0101629000000000 ] - [ -0.0112833900000000, -0.0089699700000000, -0.0101620900000000 ] - [ -0.0001235200000000, -0.0008446400000000, 0.0004993500000000 ] - [ -0.0015454600000000, -0.0006405500000000, 0.0000977600000000 ] - [ -0.0003308300000000, 0.0012256800000000, -0.0006248000000000 ] - [ -0.0000859500000000, -0.0008687100000000, -0.0008323100000000 ] - [ -0.0023402800000000, -0.0021213400000000, 0.0072456900000000 ] - [ -0.0010402300000000, 0.0004252500000000, 0.0000369100000000 ] - [ -0.0009983500000000, 0.0020334500000000, 0.0015425400000000 ] - [ 0.0010904600000000, -0.0019132800000000, 0.0015998200000000 ] - [ -0.0002732200000000, 0.0006596900000000, -0.0003609100000000 ] - [ -0.0006149700000000, -0.0008201500000000, -0.0008929400000000 ] - [ -0.0007536000000000, 0.0005269900000000, -0.0007754000000000 ] - [ 0.0011686900000000, -0.0008375800000000, -0.0011190700000000 ] - [ 0.0006182800000000, 0.0008233500000000, -0.0009165300000000 ] - [ 0.0003649800000000, 0.0005607300000000, 0.0003056900000000 ] - [ 0.0005618900000000, -0.0003763400000000, 0.0002977000000000 ] - [ -0.0005873300000000, 0.0003513200000000, 0.0002975400000000 ] - [ -0.0003647100000000, -0.0005558400000000, 0.0003129200000000 ] - [ -0.0010952800000000, -0.0002694600000000, -0.0007747400000000 ] - [ -0.0008322600000000, 0.0017039400000000, -0.0011785300000000 ] - [ 0.0000129600000000, -0.0008696700000000, -0.0004780700000000 ] - [ 0.0010812200000000, 0.0002569400000000, -0.0007441200000000 ] - [ -0.0004645300000000, 0.0003251800000000, -0.0003816200000000 ] - [ 0.0002845900000000, 0.0005204400000000, -0.0003873500000000 ] - [ -0.0002482900000000, -0.0004954400000000, -0.0003842100000000 ] - [ 0.0004355400000000, -0.0002929200000000, -0.0003827600000000 ] - [ -0.0948651800000000, -0.1007982900000000, -0.1489113700000000 ] - [ -0.0004316500000000, 0.0002718300000000, 0.0002956500000000 ] - [ 0.0000084100000000, 0.0000089200000000, 0.0003927300000000 ] - [ -0.0001335000000000, 0.0001056200000000, 0.0003982100000000 ] - [ 0.0018378500000000, 0.0021093300000000, -0.0021552800000000 ] - [ 0.0000570400000000, -0.0001277100000000, 0.0007196600000000 ] - [ 0.0000608400000000, 0.0000514500000000, 0.0008887000000000 ] - [ 0.0035401800000000, 0.0029380700000000, -0.0089497300000000 ] - [ 0.0004194700000000, -0.0008186600000000, -0.0007929800000000 ] - [ -0.0008869200000000, 0.0011903400000000, -0.0003920000000000 ] - [ 0.0011388500000000, -0.0008198300000000, -0.0003826600000000 ] - [ -0.0002565500000000, -0.0001799800000000, -0.0007956800000000 ] - [ 0.0021233900000000, 0.0018283400000000, -0.0034895900000000 ] - [ 0.0004278700000000, -0.0003153600000000, 0.0005955900000000 ] - [ 0.0000823200000000, 0.0000810600000000, 0.0008479200000000 ] - [ -0.0000870100000000, -0.0007885200000000, 0.0018010300000000 ] - [ -0.0000407600000000, -0.0000661600000000, 0.0005134000000000 ] - [ -0.0000790300000000, -0.0000709500000000, 0.0007993900000000 ] - [ 0.0001284200000000, 0.0000449000000000, 0.0003011500000000 ] - [ 0.0000016900000000, -0.0000859900000000, 0.0003078000000000 ] - [ -0.0000292600000000, 0.0000769100000000, 0.0003183300000000 ] - [ -0.0001224000000000, -0.0000531700000000, 0.0003006700000000 ] - [ -0.0000014000000000, -0.0000012600000000, 0.0008811700000000 ] - [ 0.0003446400000000, -0.0003812700000000, 0.0010145700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008464200000000, 0.0000472500000000, 0.0001556000000000 ] - [ -0.0003015500000000, 0.0000637700000000, -0.0005165400000000 ] - [ 0.0008330400000000, -0.0006335300000000, 0.0003026400000000 ] - [ 0.0059532200000000, 0.0064142200000000, -0.0036943700000000 ] - [ 0.0012674900000000, -0.0005373000000000, 0.0016690800000000 ] - [ -0.0004706900000000, 0.0005292800000000, -0.0006386200000000 ] - [ 0.0011639700000000, -0.0006006000000000, -0.0005239400000000 ] - [ 0.0013969700000000, -0.0003448300000000, 0.0003525800000000 ] - [ -0.1392012500000000, -0.0979100500000000, -0.1032317000000000 ] - [ -0.0005399900000000, 0.0011805700000000, 0.0005724200000000 ] - [ -0.0004273700000000, -0.0003335700000000, 0.0000612900000000 ] - [ 0.0092260600000000, 0.0079690300000000, -0.0073812900000000 ] - [ -0.0021990300000000, 0.0009908500000000, 0.0007846400000000 ] - [ -0.0103752600000000, 0.0076218100000000, 0.0062469600000000 ] - [ 0.0067496700000000, -0.0076350800000000, 0.0076871700000000 ] - [ -0.0009321200000000, -0.0010275600000000, -0.0012789600000000 ] - [ -0.0004001700000000, -0.0006092500000000, -0.0002983300000000 ] - [ -0.0010961600000000, 0.0006257900000000, -0.0005237200000000 ] - [ 0.0006062700000000, -0.0002849500000000, -0.0001668500000000 ] - [ 0.0003688300000000, 0.0005781400000000, -0.0003111400000000 ] - [ 0.0006202200000000, 0.0007705800000000, 0.0009559400000000 ] - [ 0.0007701700000000, -0.0006170500000000, 0.0008674800000000 ] - [ -0.0008531100000000, 0.0005857500000000, 0.0008931700000000 ] - [ -0.0006412500000000, -0.0007896300000000, 0.0009278800000000 ] - [ -0.0004882700000000, 0.0002764100000000, 0.0003369800000000 ] - [ 0.0006438400000000, 0.0003302200000000, 0.0004930000000000 ] - [ 0.0002864000000000, -0.0011814900000000, -0.0003934900000000 ] - [ 0.0005533800000000, -0.0002291800000000, 0.0003265200000000 ] - [ -0.0009063800000000, -0.0001778400000000, 0.0007006200000000 ] - [ -0.0001563700000000, 0.0010459100000000, 0.0006893000000000 ] - [ 0.0002871100000000, -0.0010467200000000, 0.0007457800000000 ] - [ 0.0009793700000000, 0.0001684300000000, 0.0006829000000000 ] - [ -0.0024494800000000, -0.0019673300000000, 0.0016230200000000 ] - [ -0.0010388100000000, 0.0005376300000000, -0.0005028600000000 ] - [ 0.0000414100000000, 0.0000255800000000, -0.0003694900000000 ] - [ 0.0001847900000000, -0.0001062600000000, -0.0003710600000000 ] - [ 0.1307129400000000, 0.1021134400000000, 0.1119222700000000 ] - [ 0.0002804800000000, -0.0001418600000000, -0.0005670900000000 ] - [ -0.0000451700000000, -0.0000720200000000, -0.0001304200000000 ] - [ -0.0047583300000000, -0.0038712900000000, 0.0039665000000000 ] - [ -0.0010284100000000, 0.0009393400000000, 0.0017385800000000 ] - [ -0.0040394900000000, 0.0040868400000000, -0.0031745600000000 ] - [ 0.0054475800000000, -0.0045604200000000, -0.0033740900000000 ] - [ 0.0011929700000000, -0.0003092000000000, -0.0002986900000000 ] - [ 0.0013128300000000, -0.0120024100000000, -0.0123218600000000 ] - [ 0.0016540300000000, -0.0001881400000000, -0.0002811000000000 ] - [ -0.0001138200000000, -0.0000397000000000, -0.0002776900000000 ] - [ -0.0008272400000000, -0.0002962300000000, -0.0004585600000000 ] - [ 0.0003795000000000, 0.0002165100000000, 0.0011253000000000 ] - [ 0.0000989200000000, 0.0000249700000000, -0.0002462100000000 ] - [ -0.0000157200000000, -0.0000410200000000, -0.0007873400000000 ] - [ -0.0000706600000000, 0.0000801600000000, -0.0008052700000000 ] - [ -0.0000016300000000, -0.0000947100000000, -0.0007095500000000 ] - [ -0.0000009000000000, 0.0000452000000000, -0.0007992100000000 ] - [ -0.0000698200000000, -0.0000087800000000, -0.0008061500000000 ] - [ -0.0004094000000000, 0.0003903100000000, -0.0005874700000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018375700000000, -0.0014578200000000, -0.0013539300000000 ] - [ -0.0011007800000000, 0.0009203900000000, -0.0006839500000000 ] - [ 0.0005610900000000, -0.0003447800000000, -0.0015150200000000 ] - [ -0.0050466300000000, -0.0050611900000000, 0.0025941300000000 ] - [ -0.0002971900000000, 0.0019426000000000, -0.0004665000000000 ] - [ 0.0018801800000000, -0.0015274100000000, 0.0018487400000000 ] - [ -0.0025720900000000, 0.0016007800000000, 0.0017282400000000 ] - [ -0.0024002500000000, -0.0010516100000000, 0.0008557200000000 ] - [ 0.1347522000000000, 0.0916574400000000, 0.0961799500000000 ] - [ 0.0005640200000000, 0.0003933800000000, -0.0009671900000000 ] - [ 0.0004155300000000, -0.0012527100000000, -0.0004497400000000 ] - [ -0.0077149500000000, -0.0080804700000000, 0.0070439600000000 ] - [ 0.0006279900000000, -0.0009862800000000, -0.0004047100000000 ] - [ 0.0105115400000000, -0.0061137200000000, -0.0059202600000000 ] - [ -0.0068200900000000, 0.0060998900000000, -0.0073802900000000 ] - [ 0.0025453300000000, 0.0010172400000000, 0.0016761400000000 ] - [ -0.0005848900000000, -0.0007920700000000, -0.0009049100000000 ] - [ -0.0003033300000000, 0.0003579100000000, -0.0006767600000000 ] - [ 0.0007947400000000, -0.0007021800000000, -0.0010370100000000 ] - [ 0.0006158500000000, 0.0008228600000000, -0.0008915600000000 ] - [ 0.0003608500000000, 0.0006274900000000, 0.0002393000000000 ] - [ 0.0006283100000000, -0.0003646500000000, 0.0003287000000000 ] - [ -0.0005442600000000, 0.0003956600000000, 0.0003023800000000 ] - [ -0.0003405300000000, -0.0006088600000000, 0.0002671100000000 ] - [ -0.0010966900000000, -0.0002628700000000, -0.0007284600000000 ] - [ -0.0006303800000000, 0.0012536800000000, -0.0008861400000000 ] - [ -0.0003029600000000, -0.0003982200000000, 0.0000021800000000 ] - [ 0.0010303000000000, 0.0002144800000000, -0.0007178100000000 ] - [ -0.0006715100000000, 0.0001983300000000, -0.0003230400000000 ] - [ 0.0001762000000000, 0.0005308400000000, -0.0003112600000000 ] - [ -0.0003081700000000, -0.0005315200000000, -0.0003675600000000 ] - [ 0.0005977000000000, -0.0001894500000000, -0.0003058000000000 ] - [ 0.0024859900000000, 0.0019998400000000, -0.0016701400000000 ] - [ 0.0010539700000000, -0.0005435300000000, 0.0005085100000000 ] - [ -0.0000424000000000, -0.0000257900000000, 0.0003764800000000 ] - [ -0.0001862400000000, 0.0001070500000000, 0.0003776900000000 ] - [ -0.1275986100000000, -0.0959244500000000, -0.1049425800000000 ] - [ -0.0002479000000000, 0.0001653600000000, 0.0010862700000000 ] - [ 0.0000102000000000, 0.0000502200000000, 0.0006435400000000 ] - [ 0.0047988500000000, 0.0038658600000000, -0.0034794600000000 ] - [ 0.0010553400000000, -0.0009929600000000, -0.0022773100000000 ] - [ 0.0040317300000000, -0.0041421500000000, 0.0026923000000000 ] - [ -0.0054580800000000, 0.0046259600000000, 0.0028883300000000 ] - [ -0.0012061500000000, 0.0003595700000000, -0.0002234900000000 ] - [ -0.0015410300000000, 0.0122160600000000, 0.0125421800000000 ] - [ -0.0016757100000000, 0.0001918100000000, 0.0002835500000000 ] - [ 0.0000952200000000, 0.0000777700000000, 0.0007966200000000 ] - [ 0.0008643200000000, 0.0003254800000000, 0.0009693700000000 ] - [ -0.0004198000000000, -0.0002379100000000, -0.0006062700000000 ] - [ -0.0000768400000000, -0.0000586300000000, 0.0007601200000000 ] - [ 0.0000331500000000, 0.0000015300000000, 0.0002836600000000 ] - [ 0.0000255500000000, -0.0000907700000000, 0.0002945300000000 ] - [ 0.0000383600000000, 0.0001150900000000, 0.0002073500000000 ] - [ -0.0000135400000000, -0.0000044600000000, 0.0002928800000000 ] - [ 0.0000734300000000, 0.0000044800000000, 0.0008207900000000 ] - [ 0.0004106200000000, -0.0003925900000000, 0.0006004400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000770200000000, 0.0005802600000000, 0.0000510500000000 ] - [ -0.0003742200000000, 0.0003328600000000, -0.0005741300000000 ] - [ 0.0008687500000000, -0.0007552800000000, 0.0002312900000000 ] - [ 0.0051045400000000, 0.0058227800000000, -0.0026712900000000 ] - [ 0.0000382600000000, -0.0005153100000000, -0.0000730100000000 ] - [ -0.0003700200000000, 0.0011571400000000, -0.0004101700000000 ] - [ 0.0002968100000000, -0.0003632300000000, -0.0004966000000000 ] - [ 0.0003813700000000, -0.0015833300000000, 0.0010131800000000 ] - [ -0.0980273900000000, -0.1111470300000000, -0.0882779600000000 ] - [ -0.0001841800000000, 0.0010813100000000, 0.0006262600000000 ] - [ -0.0004593300000000, -0.0001557000000000, 0.0001722700000000 ] - [ 0.0087772800000000, 0.0063974700000000, -0.0065394500000000 ] - [ 0.0001930000000000, 0.0022947500000000, -0.0005789600000000 ] - [ -0.0048627300000000, 0.0075572700000000, 0.0070292800000000 ] - [ 0.0048469400000000, -0.0111832800000000, 0.0053984500000000 ] - [ -0.0002321700000000, 0.0012911000000000, 0.0016684000000000 ] - [ -0.0004035100000000, -0.0006186800000000, -0.0003236900000000 ] - [ -0.0008757200000000, 0.0005963000000000, -0.0006804700000000 ] - [ 0.0005858200000000, -0.0001703700000000, -0.0002628400000000 ] - [ 0.0003797600000000, 0.0005889700000000, -0.0003350300000000 ] - [ 0.0006025100000000, 0.0007571800000000, 0.0008850600000000 ] - [ 0.0007909700000000, -0.0006343700000000, 0.0008739600000000 ] - [ -0.0008040400000000, 0.0005530200000000, 0.0008373700000000 ] - [ -0.0005761500000000, -0.0007369800000000, 0.0009177200000000 ] - [ -0.0005220200000000, 0.0002576200000000, 0.0002917800000000 ] - [ 0.0004590000000000, 0.0003679100000000, 0.0005425300000000 ] - [ 0.0001867800000000, -0.0013403700000000, -0.0000874900000000 ] - [ 0.0005692100000000, -0.0002078700000000, 0.0002830400000000 ] - [ -0.0009776100000000, -0.0002282800000000, 0.0006776700000000 ] - [ -0.0002020800000000, 0.0010860900000000, 0.0007020100000000 ] - [ 0.0002020800000000, -0.0009562100000000, 0.0006412500000000 ] - [ 0.0009679100000000, 0.0001611100000000, 0.0006941800000000 ] - [ -0.0013905700000000, -0.0021749500000000, 0.0011125800000000 ] - [ -0.0006941100000000, 0.0010587700000000, -0.0006294100000000 ] - [ 0.0000145000000000, 0.0000406100000000, -0.0003381100000000 ] - [ 0.0000799500000000, -0.0001426400000000, -0.0003266900000000 ] - [ 0.1014998100000000, 0.1021297200000000, 0.0960698700000000 ] - [ 0.0001022300000000, -0.0000287700000000, -0.0005141400000000 ] - [ 0.0000354100000000, -0.0001878000000000, -0.0001478200000000 ] - [ -0.0039573600000000, -0.0035850700000000, 0.0035880200000000 ] - [ 0.0010391400000000, 0.0000033700000000, -0.0008089300000000 ] - [ -0.0035392300000000, 0.0053541400000000, -0.0030117900000000 ] - [ 0.0031479200000000, -0.0039297000000000, -0.0028057300000000 ] - [ 0.0000838800000000, -0.0021241200000000, 0.0013412400000000 ] - [ -0.0118251600000000, 0.0041813100000000, -0.0109378300000000 ] - [ -0.0001857800000000, -0.0015642700000000, -0.0003963200000000 ] - [ -0.0000977200000000, -0.0000418000000000, -0.0002329000000000 ] - [ -0.0005706500000000, -0.0003771900000000, -0.0004749100000000 ] - [ 0.0000231400000000, 0.0007433000000000, 0.0007570200000000 ] - [ 0.0000883300000000, 0.0000257000000000, -0.0002072900000000 ] - [ -0.0000368600000000, -0.0000632200000000, -0.0007613000000000 ] - [ -0.0000518200000000, 0.0000396200000000, -0.0006613800000000 ] - [ 0.0000465700000000, -0.0000789800000000, -0.0007622200000000 ] - [ 0.0000420600000000, 0.0000802600000000, -0.0007500700000000 ] - [ -0.0000067100000000, -0.0000682500000000, -0.0007364000000000 ] - [ -0.0003038200000000, 0.0004230300000000, -0.0005912100000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010657300000000, -0.0019834400000000, -0.0012460600000000 ] - [ -0.0010275400000000, 0.0006516200000000, -0.0006255500000000 ] - [ 0.0005263300000000, -0.0002238000000000, -0.0014389200000000 ] - [ -0.0041354900000000, -0.0045001700000000, 0.0015592000000000 ] - [ 0.0009467400000000, 0.0019328400000000, 0.0012753200000000 ] - [ 0.0017833600000000, -0.0021422300000000, 0.0016083100000000 ] - [ -0.0017092800000000, 0.0013500100000000, 0.0017033300000000 ] - [ -0.0013755300000000, 0.0001898100000000, 0.0001818300000000 ] - [ 0.0914918000000000, 0.1106155600000000, 0.0833456200000000 ] - [ 0.0002103200000000, 0.0004886500000000, -0.0010165500000000 ] - [ 0.0004422400000000, -0.0014266700000000, -0.0005564200000000 ] - [ -0.0072716300000000, -0.0064492800000000, 0.0061846200000000 ] - [ -0.0017848300000000, -0.0022996100000000, 0.0009851000000000 ] - [ 0.0048909600000000, -0.0060114800000000, -0.0067077200000000 ] - [ -0.0049072300000000, 0.0097024500000000, -0.0050603400000000 ] - [ 0.0018125700000000, -0.0013221300000000, -0.0012778100000000 ] - [ -0.0005798400000000, -0.0007810400000000, -0.0008771100000000 ] - [ -0.0005201400000000, 0.0003843700000000, -0.0005201200000000 ] - [ 0.0008129300000000, -0.0008131500000000, -0.0009393700000000 ] - [ 0.0006032600000000, 0.0008102200000000, -0.0008652800000000 ] - [ 0.0003776800000000, 0.0006394600000000, 0.0003098100000000 ] - [ 0.0006063300000000, -0.0003465100000000, 0.0003219200000000 ] - [ -0.0005928000000000, 0.0004278700000000, 0.0003585100000000 ] - [ -0.0004044000000000, -0.0006601400000000, 0.0002773700000000 ] - [ -0.0010622100000000, -0.0002433600000000, -0.0006813200000000 ] - [ -0.0004462000000000, 0.0012153700000000, -0.0009327500000000 ] - [ -0.0002039700000000, -0.0002408600000000, -0.0002978500000000 ] - [ 0.0010137600000000, 0.0001922900000000, -0.0006723600000000 ] - [ -0.0006024700000000, 0.0002467300000000, -0.0002972900000000 ] - [ 0.0002214800000000, 0.0004910600000000, -0.0003224100000000 ] - [ -0.0002214100000000, -0.0006239100000000, -0.0002602700000000 ] - [ 0.0006108700000000, -0.0001806100000000, -0.0003140300000000 ] - [ 0.0014113100000000, 0.0022105700000000, -0.0011536400000000 ] - [ 0.0006978400000000, -0.0010668200000000, 0.0006318000000000 ] - [ -0.0000152600000000, -0.0000410000000000, 0.0003435800000000 ] - [ -0.0000823300000000, 0.0001433400000000, 0.0003322600000000 ] - [ -0.0966957200000000, -0.1012902000000000, -0.0911613300000000 ] - [ -0.0000723300000000, 0.0000557200000000, 0.0010277800000000 ] - [ -0.0000665100000000, 0.0001615300000000, 0.0006553500000000 ] - [ 0.0040002700000000, 0.0035567500000000, -0.0030934000000000 ] - [ -0.0010064200000000, -0.0000244200000000, 0.0002949100000000 ] - [ 0.0035499500000000, -0.0054306800000000, 0.0025424600000000 ] - [ -0.0031151000000000, 0.0039507900000000, 0.0022996700000000 ] - [ -0.0001046300000000, 0.0021850900000000, -0.0018897900000000 ] - [ 0.0120165000000000, -0.0044262700000000, 0.0111184200000000 ] - [ 0.0001826600000000, 0.0015811600000000, 0.0003920100000000 ] - [ 0.0000777600000000, 0.0000788800000000, 0.0007477000000000 ] - [ 0.0006063500000000, 0.0004059800000000, 0.0009807800000000 ] - [ -0.0000680600000000, -0.0007561200000000, -0.0002474000000000 ] - [ -0.0000647800000000, -0.0000583500000000, 0.0007168200000000 ] - [ 0.0000543300000000, 0.0000233700000000, 0.0002569400000000 ] - [ 0.0000063500000000, -0.0000510100000000, 0.0001498200000000 ] - [ -0.0000110200000000, 0.0001013300000000, 0.0002621300000000 ] - [ -0.0000562100000000, -0.0000390100000000, 0.0002430800000000 ] - [ 0.0000099400000000, 0.0000642800000000, 0.0007480000000000 ] - [ 0.0003051200000000, -0.0004248600000000, 0.0006006300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000970300000000, -0.0000317400000000, -0.0009006100000000 ] - [ -0.0003976300000000, -0.0000268200000000, -0.0003122200000000 ] - [ 0.0009184500000000, -0.0004076800000000, 0.0003765600000000 ] - [ 0.0053752600000000, 0.0065759300000000, -0.0080632400000000 ] - [ 0.0016496100000000, -0.0005206900000000, 0.0011532200000000 ] - [ -0.0010295200000000, 0.0006802100000000, -0.0007417800000000 ] - [ 0.0006191400000000, -0.0010764400000000, -0.0007991200000000 ] - [ 0.0001715700000000, -0.0011362100000000, 0.0007543100000000 ] - [ -0.1034576800000000, -0.0884027600000000, -0.1237433800000000 ] - [ 0.0001112300000000, 0.0009954500000000, 0.0009988800000000 ] - [ -0.0007400000000000, -0.0001090400000000, 0.0005808400000000 ] - [ 0.0079773600000000, 0.0063312000000000, -0.0124113500000000 ] - [ -0.0013823900000000, 0.0007787600000000, 0.0004540700000000 ] - [ -0.0052111700000000, 0.0082879600000000, 0.0062974300000000 ] - [ 0.0068246700000000, -0.0068591800000000, 0.0062965400000000 ] - [ -0.0006838500000000, 0.0014697000000000, 0.0008497600000000 ] - [ -0.0002729100000000, -0.0004868800000000, -0.0000224300000000 ] - [ -0.0004479500000000, 0.0000654600000000, 0.0000338500000000 ] - [ 0.0006591500000000, -0.0002848200000000, -0.0001734000000000 ] - [ 0.0002646400000000, 0.0004772800000000, -0.0000524400000000 ] - [ 0.0007402100000000, 0.0008958500000000, 0.0011835900000000 ] - [ 0.0008836900000000, -0.0007309400000000, 0.0011851900000000 ] - [ -0.0009314200000000, 0.0006774100000000, 0.0011821300000000 ] - [ -0.0007433000000000, -0.0008945100000000, 0.0011828500000000 ] - [ -0.0002618600000000, 0.0004910200000000, 0.0008076700000000 ] - [ 0.0003712400000000, 0.0005357500000000, 0.0005827800000000 ] - [ -0.0008244600000000, -0.0000266200000000, 0.0009988700000000 ] - [ 0.0002722000000000, -0.0004824100000000, 0.0008353000000000 ] - [ -0.0013039600000000, -0.0004809300000000, 0.0012326100000000 ] - [ -0.0004443800000000, 0.0013492600000000, 0.0012047900000000 ] - [ 0.0005059500000000, -0.0012935200000000, 0.0012052100000000 ] - [ 0.0012863500000000, 0.0004969700000000, 0.0012338700000000 ] - [ -0.0026245000000000, -0.0030554200000000, 0.0043596300000000 ] - [ -0.0006821800000000, 0.0007303100000000, -0.0005510000000000 ] - [ 0.0000209700000000, 0.0000243700000000, -0.0007156700000000 ] - [ -0.0000726500000000, 0.0000675800000000, -0.0007151300000000 ] - [ 0.1078896200000000, 0.0930267100000000, 0.1218097100000000 ] - [ -0.0000361600000000, -0.0001320600000000, -0.0009333000000000 ] - [ 0.0001484200000000, -0.0001370400000000, -0.0006060900000000 ] - [ -0.0046117900000000, -0.0039658600000000, 0.0064638800000000 ] - [ 0.0012805600000000, -0.0007457600000000, 0.0004145300000000 ] - [ -0.0037513400000000, 0.0038491400000000, -0.0025095700000000 ] - [ 0.0035146000000000, -0.0040626100000000, -0.0025185300000000 ] - [ 0.0001821900000000, 0.0003427300000000, 0.0004497200000000 ] - [ -0.0129059300000000, -0.0115802700000000, 0.0038391700000000 ] - [ 0.0006317500000000, -0.0008444200000000, -0.0009882500000000 ] - [ -0.0001753600000000, -0.0000791500000000, -0.0007367800000000 ] - [ -0.0006077600000000, -0.0004321700000000, -0.0003942300000000 ] - [ 0.0008837300000000, 0.0003209700000000, -0.0011035200000000 ] - [ 0.0001721200000000, 0.0000816700000000, -0.0007733100000000 ] - [ -0.0001407600000000, -0.0001361900000000, -0.0012822400000000 ] - [ -0.0001559300000000, 0.0001813200000000, -0.0012472600000000 ] - [ 0.0001217300000000, -0.0002043300000000, -0.0012492400000000 ] - [ 0.0001444400000000, 0.0001322400000000, -0.0012820700000000 ] - [ -0.0000180000000000, -0.0000176300000000, -0.0015696200000000 ] - [ 0.0001969800000000, -0.0002211700000000, -0.0015712000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0011011000000000, -0.0013893900000000, -0.0003123200000000 ] - [ -0.0010217800000000, 0.0010222600000000, -0.0008989800000000 ] - [ 0.0004993200000000, -0.0005839200000000, -0.0015949700000000 ] - [ -0.0044257900000000, -0.0052093700000000, 0.0069024600000000 ] - [ -0.0006503600000000, 0.0019338000000000, 0.0000512000000000 ] - [ 0.0024487500000000, -0.0016817700000000, 0.0019629100000000 ] - [ -0.0020405100000000, 0.0020797900000000, 0.0020211100000000 ] - [ -0.0011845200000000, -0.0002678100000000, 0.0004498200000000 ] - [ 0.0959255600000000, 0.0832412100000000, 0.1218325200000000 ] - [ -0.0000967300000000, 0.0005979600000000, -0.0013986200000000 ] - [ 0.0007330000000000, -0.0014864800000000, -0.0009771200000000 ] - [ -0.0064476000000000, -0.0063932600000000, 0.0121370800000000 ] - [ -0.0001943700000000, -0.0007858700000000, -0.0000697000000000 ] - [ 0.0052457500000000, -0.0067769800000000, -0.0059508800000000 ] - [ -0.0069112600000000, 0.0053050900000000, -0.0059519100000000 ] - [ 0.0022719200000000, -0.0014758900000000, -0.0004646400000000 ] - [ -0.0007241200000000, -0.0009274200000000, -0.0011914700000000 ] - [ -0.0009665600000000, 0.0009337700000000, -0.0012483900000000 ] - [ 0.0007534200000000, -0.0007114800000000, -0.0010388200000000 ] - [ 0.0007317400000000, 0.0009364000000000, -0.0011609700000000 ] - [ 0.0002527400000000, 0.0005147100000000, 0.0000245500000000 ] - [ 0.0005275500000000, -0.0002631700000000, 0.0000247700000000 ] - [ -0.0004790400000000, 0.0003159600000000, 0.0000273600000000 ] - [ -0.0002499700000000, -0.0005162000000000, 0.0000256900000000 ] - [ -0.0013292600000000, -0.0004828900000000, -0.0012044100000000 ] - [ -0.0003604500000000, 0.0010510000000000, -0.0009755200000000 ] - [ 0.0008216000000000, -0.0015705700000000, -0.0013991800000000 ] - [ 0.0013185500000000, 0.0004738300000000, -0.0012318800000000 ] - [ -0.0002813900000000, 0.0004942500000000, -0.0008451800000000 ] - [ 0.0004570300000000, 0.0002364600000000, -0.0008171200000000 ] - [ -0.0005182900000000, -0.0002935500000000, -0.0008166300000000 ] - [ 0.0002987000000000, -0.0005113900000000, -0.0008468400000000 ] - [ 0.0026385100000000, 0.0030679300000000, -0.0043787600000000 ] - [ 0.0006910200000000, -0.0007355500000000, 0.0005603900000000 ] - [ -0.0000212900000000, -0.0000240400000000, 0.0007207300000000 ] - [ 0.0000732800000000, -0.0000687100000000, 0.0007201000000000 ] - [ -0.1020668700000000, -0.0879131300000000, -0.1195779300000000 ] - [ 0.0000724000000000, 0.0001416700000000, 0.0014525600000000 ] - [ -0.0001869900000000, 0.0001255200000000, 0.0011236400000000 ] - [ 0.0046700800000000, 0.0039641300000000, -0.0059973700000000 ] - [ -0.0012547700000000, 0.0006983500000000, -0.0009212400000000 ] - [ 0.0037411300000000, -0.0038866000000000, 0.0020081400000000 ] - [ -0.0034879500000000, 0.0040979000000000, 0.0020052400000000 ] - [ -0.0002010200000000, -0.0002766600000000, -0.0009639000000000 ] - [ 0.0131099900000000, 0.0117634300000000, -0.0040919200000000 ] - [ -0.0006425900000000, 0.0008485700000000, 0.0009994000000000 ] - [ 0.0001648700000000, 0.0001221500000000, 0.0012590700000000 ] - [ 0.0006496000000000, 0.0004515400000000, 0.0009031300000000 ] - [ -0.0009388900000000, -0.0003362100000000, 0.0016303100000000 ] - [ -0.0001595400000000, -0.0001217100000000, 0.0012922600000000 ] - [ 0.0001522300000000, 0.0000936800000000, 0.0007758900000000 ] - [ 0.0001086200000000, -0.0001869900000000, 0.0007332200000000 ] - [ -0.0000797500000000, 0.0002160600000000, 0.0007412800000000 ] - [ -0.0001543100000000, -0.0000895500000000, 0.0007747900000000 ] - [ 0.0000207600000000, 0.0000137100000000, 0.0015839500000000 ] - [ -0.0002010300000000, 0.0002254500000000, 0.0015831200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1430772500000000, 0.0971575300000000, 0.0942192900000000 ] - [ -0.0006216600000000, 0.0004194600000000, -0.0007008300000000 ] - [ 0.0007736000000000, -0.0005582100000000, -0.0004918100000000 ] - [ 0.1422196400000000, 0.0941462400000000, -0.0912933400000000 ] - [ 0.0010498700000000, 0.0009363100000000, 0.0010299500000000 ] - [ 0.1523249500000000, -0.0939558400000000, 0.0967328000000000 ] - [ 0.1535313500000000, -0.0977782400000000, -0.1004238100000000 ] - [ 0.0000728600000000, -0.0004525900000000, 0.0001636800000000 ] - [ -0.0032626800000000, -0.0013973000000000, -0.0028424000000000 ] - [ -0.0001347200000000, 0.0008973900000000, -0.0001232200000000 ] - [ -0.0001524400000000, -0.0006843000000000, -0.0002594000000000 ] - [ -0.0016751700000000, -0.0014060200000000, 0.0024217800000000 ] - [ -0.0018359200000000, -0.0006860300000000, 0.0008804400000000 ] - [ -0.0021863900000000, 0.0027820100000000, 0.0032708400000000 ] - [ -0.0022024900000000, 0.0011874700000000, -0.0028546000000000 ] - [ -0.0002588600000000, -0.0007073700000000, -0.0004937000000000 ] - [ -0.0005120200000000, -0.0007037400000000, -0.0006057400000000 ] - [ -0.0013320700000000, 0.0005316100000000, -0.0008693800000000 ] - [ 0.0000553900000000, -0.0004440400000000, -0.0003244400000000 ] - [ 0.0004659800000000, 0.0006904400000000, -0.0005879300000000 ] - [ 0.0004063000000000, 0.0006006200000000, 0.0007283900000000 ] - [ 0.0006728500000000, -0.0004821100000000, 0.0005889700000000 ] - [ -0.0007213500000000, 0.0004959400000000, 0.0006069700000000 ] - [ -0.0005712800000000, -0.0007946400000000, 0.0004663200000000 ] - [ -0.0007486400000000, 0.0000238400000000, -0.0001702300000000 ] - [ 0.0010737200000000, 0.0002457500000000, 0.0005428100000000 ] - [ 0.0010516700000000, -0.0013284600000000, -0.0009238000000000 ] - [ 0.0008314200000000, 0.0000055500000000, -0.0002124100000000 ] - [ -0.0006068400000000, 0.0000888800000000, 0.0002664200000000 ] - [ 0.0000488800000000, 0.0007647800000000, 0.0001689700000000 ] - [ 0.0000323300000000, -0.0008172500000000, 0.0002178500000000 ] - [ 0.0009768100000000, 0.0000729200000000, 0.0001201600000000 ] - [ -0.6174832600000000, 0.0000132600000000, 0.0007756800000000 ] - [ -0.0004661600000000, -0.0000444400000000, 0.0000002700000000 ] - [ 0.0000326200000000, -0.0000001400000000, 0.0000005300000000 ] - [ 0.0005400100000000, 0.0000445100000000, 0.0000008300000000 ] - [ 0.0055858800000000, 0.0083813400000000, -0.0035077100000000 ] - [ 0.0000428700000000, -0.0000200600000000, 0.0001924400000000 ] - [ 0.0000160700000000, -0.0000512100000000, 0.0003035600000000 ] - [ 0.0055533100000000, 0.0083300900000000, 0.0040573700000000 ] - [ 0.0021723600000000, -0.0010638400000000, 0.0025207300000000 ] - [ 0.0071569200000000, -0.0086895300000000, -0.0042640600000000 ] - [ 0.0072278200000000, -0.0086675700000000, 0.0037088000000000 ] - [ 0.0021143200000000, -0.0010058600000000, -0.0029842800000000 ] - [ 0.0037046600000000, -0.0004472800000000, 0.0000019900000000 ] - [ 0.0010410200000000, 0.0005229600000000, 0.0000032800000000 ] - [ -0.0000249900000000, 0.0000098900000000, 0.0002117100000000 ] - [ 0.0010861000000000, 0.0016960000000000, -0.0023187200000000 ] - [ 0.0010320100000000, 0.0016351900000000, 0.0027798800000000 ] - [ 0.0000036900000000, -0.0000198100000000, 0.0002873900000000 ] - [ -0.0000389400000000, -0.0000287100000000, -0.0001885200000000 ] - [ -0.0000405100000000, -0.0000033500000000, -0.0003009000000000 ] - [ -0.0000024400000000, 0.0000161400000000, -0.0002084400000000 ] - [ -0.0000587500000000, 0.0000081400000000, -0.0003188000000000 ] - [ -0.0000649900000000, 0.0000060800000000, 0.0000004700000000 ] - [ -0.0009719400000000, 0.0005275600000000, -0.0000020700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0943566300000000, 0.0999095500000000, 0.1484637900000000 ] - [ -0.0008466200000000, 0.0006239000000000, -0.0009974800000000 ] - [ 0.0008466200000000, -0.0006239000000000, -0.0009974800000000 ] - [ -0.0943566300000000, -0.0999095500000000, 0.1484637900000000 ] - [ 0.0002803400000000, 0.0004378900000000, 0.0003024800000000 ] - [ 0.0967039200000000, -0.0909863200000000, 0.1476883400000000 ] - [ -0.0967039200000000, 0.0909863200000000, 0.1476883400000000 ] - [ -0.0002803400000000, -0.0004378900000000, 0.0003024800000000 ] - [ 0.0008512100000000, 0.0011383200000000, 0.0041647900000000 ] - [ -0.0003194500000000, 0.0011636600000000, -0.0009093600000000 ] - [ 0.0003194500000000, -0.0011636600000000, -0.0009093600000000 ] - [ -0.0008512100000000, -0.0011383200000000, 0.0041647900000000 ] - [ -0.0002810200000000, 0.0006419300000000, -0.0003643300000000 ] - [ -0.0011283900000000, 0.0024429100000000, 0.0045810400000000 ] - [ 0.0011283900000000, -0.0024429100000000, 0.0045810400000000 ] - [ 0.0002810200000000, -0.0006419300000000, -0.0003643300000000 ] - [ -0.0006488100000000, -0.0008528700000000, -0.0009884100000000 ] - [ -0.0009528500000000, 0.0006977300000000, -0.0008908900000000 ] - [ 0.0009528500000000, -0.0006977300000000, -0.0008908900000000 ] - [ 0.0006488100000000, 0.0008528700000000, -0.0009884100000000 ] - [ 0.0003550600000000, 0.0005498100000000, 0.0001967600000000 ] - [ 0.0005415900000000, -0.0003295100000000, 0.0002063100000000 ] - [ -0.0005415900000000, 0.0003295100000000, 0.0002063100000000 ] - [ -0.0003550600000000, -0.0005498100000000, 0.0001967600000000 ] - [ -0.0011629800000000, -0.0003315600000000, -0.0009135400000000 ] - [ -0.0006220100000000, 0.0012954300000000, -0.0007477300000000 ] - [ 0.0006220100000000, -0.0012954300000000, -0.0007477300000000 ] - [ 0.0011629800000000, 0.0003315600000000, -0.0009135400000000 ] - [ -0.0004186900000000, 0.0003361800000000, -0.0005251700000000 ] - [ 0.0003494100000000, 0.0004174100000000, -0.0005294100000000 ] - [ -0.0003494100000000, -0.0004174100000000, -0.0005294100000000 ] - [ 0.0004186900000000, -0.0003361800000000, -0.0005251700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.6031333100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004713100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005002600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004711700000000 ] - [ -0.0062207200000000, -0.0063049200000000, -0.0019144500000000 ] - [ 0.0000823600000000, -0.0001134200000000, 0.0009611700000000 ] - [ -0.0000823600000000, 0.0001134200000000, 0.0009611700000000 ] - [ 0.0062207200000000, 0.0063049200000000, -0.0019144500000000 ] - [ 0.0021219500000000, -0.0013037600000000, 0.0019727100000000 ] - [ -0.0063876600000000, 0.0062441100000000, -0.0023977700000000 ] - [ 0.0063876600000000, -0.0062441100000000, -0.0023977700000000 ] - [ -0.0021219500000000, 0.0013037600000000, 0.0019727100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051008800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011314000000000 ] - [ 0.0001030200000000, 0.0000887500000000, 0.0009764100000000 ] - [ -0.0012348300000000, -0.0020635200000000, 0.0024358200000000 ] - [ 0.0012348300000000, 0.0020635200000000, 0.0024358200000000 ] - [ -0.0001030200000000, -0.0000887500000000, 0.0009764100000000 ] - [ 0.0001334100000000, 0.0000462700000000, 0.0004543200000000 ] - [ 0.0000517800000000, -0.0001225500000000, 0.0004682600000000 ] - [ -0.0000517800000000, 0.0001225500000000, 0.0004682600000000 ] - [ -0.0001334100000000, -0.0000462700000000, 0.0004543200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011472300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011254700000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018244700000000, -0.0014709100000000, -0.0024341500000000 ] - [ -0.0014238400000000, 0.0009131500000000, -0.0005414000000000 ] - [ 0.0011448800000000, -0.0005464800000000, -0.0013940100000000 ] - [ -0.0014182100000000, -0.0055479100000000, 0.0030064500000000 ] - [ 0.0011675800000000, 0.0019691100000000, 0.0001911600000000 ] - [ 0.0033014400000000, -0.0011677000000000, 0.0014232700000000 ] - [ -0.0024900200000000, 0.0019897300000000, 0.0018082500000000 ] - [ -0.0027145100000000, -0.0012633100000000, 0.0003423100000000 ] - [ 0.1268733100000000, 0.0960419000000000, 0.1015234500000000 ] - [ 0.0007627800000000, 0.0005609600000000, 0.0001441000000000 ] - [ -0.0004054600000000, -0.0004741800000000, 0.0002548200000000 ] - [ -0.0040126800000000, -0.0040063000000000, 0.0044759000000000 ] - [ 0.0004078300000000, 0.0001071400000000, 0.0000074400000000 ] - [ 0.0054158400000000, -0.0033422900000000, -0.0036939500000000 ] - [ -0.0039682900000000, 0.0038281700000000, -0.0039076400000000 ] - [ -0.0002611200000000, 0.0009998500000000, 0.0014479900000000 ] - [ -0.0005059700000000, -0.0007202900000000, -0.0006873800000000 ] - [ -0.0004886200000000, 0.0004349300000000, -0.0006592900000000 ] - [ 0.0006106800000000, -0.0005341800000000, -0.0007335700000000 ] - [ 0.0005133700000000, 0.0007275400000000, -0.0006854900000000 ] - [ 0.0004244900000000, 0.0006754500000000, 0.0004720300000000 ] - [ 0.0006341100000000, -0.0004387300000000, 0.0005276000000000 ] - [ -0.0006111200000000, 0.0004355600000000, 0.0005132500000000 ] - [ -0.0004184000000000, -0.0006727300000000, 0.0004763700000000 ] - [ -0.0008930500000000, -0.0000769300000000, -0.0003623500000000 ] - [ -0.0001652100000000, 0.0008513600000000, -0.0003257400000000 ] - [ -0.0000483400000000, -0.0006383200000000, -0.0000594200000000 ] - [ 0.0008781500000000, 0.0000667400000000, -0.0003584300000000 ] - [ -0.0007811600000000, 0.0000609200000000, 0.0000389600000000 ] - [ 0.0000572500000000, 0.0007020500000000, 0.0000063500000000 ] - [ -0.0000997700000000, -0.0006838900000000, -0.0000186700000000 ] - [ 0.0007642900000000, -0.0000566400000000, 0.0000421000000000 ] - [ 0.0055965300000000, 0.0087550600000000, -0.0063078800000000 ] - [ 0.0021505900000000, -0.0016735900000000, 0.0021088400000000 ] - [ -0.0000105600000000, -0.0000027300000000, 0.0001144200000000 ] - [ -0.0000490500000000, 0.0000343200000000, 0.0001289400000000 ] - [ -0.1542056600000000, -0.1204989700000000, -0.1220574500000000 ] - [ -0.0005949800000000, 0.0002337900000000, 0.0003543300000000 ] - [ 0.0005711300000000, -0.0004602700000000, 0.0002073900000000 ] - [ 0.0035735600000000, 0.0024797500000000, -0.0015635200000000 ] - [ 0.0045596600000000, -0.0004361700000000, -0.0012075000000000 ] - [ 0.0029780400000000, -0.0029317100000000, 0.0012913100000000 ] - [ -0.0034114400000000, 0.0029178100000000, 0.0013274900000000 ] - [ -0.0014919500000000, 0.0003919700000000, -0.0002448300000000 ] - [ 0.0197751900000000, 0.0231798100000000, 0.0248249000000000 ] - [ -0.0001691300000000, -0.0008564300000000, -0.0009571200000000 ] - [ 0.0000312900000000, 0.0000374900000000, 0.0004167200000000 ] - [ 0.0006538300000000, 0.0004599900000000, 0.0002938300000000 ] - [ -0.0005073700000000, -0.0002279300000000, -0.0001249900000000 ] - [ -0.0000234600000000, -0.0000298600000000, 0.0004034700000000 ] - [ -0.0000040100000000, -0.0000137000000000, -0.0000761900000000 ] - [ -0.0000977500000000, -0.0000787200000000, -0.0000371500000000 ] - [ 0.0001177700000000, 0.0000857100000000, -0.0000760400000000 ] - [ 0.0000110600000000, 0.0000138000000000, -0.0000763400000000 ] - [ 0.0000244400000000, -0.0000083100000000, 0.0002727000000000 ] - [ 0.0000965400000000, -0.0000948400000000, 0.0001443800000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008413100000000, 0.0000726300000000, 0.0012409300000000 ] - [ 0.0000262300000000, 0.0000582500000000, -0.0006440100000000 ] - [ 0.0002516200000000, -0.0004252000000000, 0.0002004000000000 ] - [ 0.0024068200000000, 0.0068879900000000, -0.0041066400000000 ] - [ -0.0001780100000000, -0.0005760700000000, 0.0010062300000000 ] - [ -0.0018820300000000, 0.0001964600000000, -0.0002355800000000 ] - [ 0.0010874100000000, -0.0010074100000000, -0.0006067000000000 ] - [ 0.0017324600000000, -0.0001187800000000, 0.0008404400000000 ] - [ -0.1314307800000000, -0.1021909200000000, -0.1084509900000000 ] - [ -0.0007412800000000, 0.0010179800000000, -0.0005171600000000 ] - [ 0.0003797400000000, -0.0010990600000000, -0.0006318200000000 ] - [ 0.0055423900000000, 0.0039517000000000, -0.0048040700000000 ] - [ -0.0019912600000000, -0.0000814400000000, 0.0003859700000000 ] - [ -0.0053676900000000, 0.0048843700000000, 0.0040402400000000 ] - [ 0.0039089600000000, -0.0053559800000000, 0.0042538300000000 ] - [ 0.0018205600000000, -0.0010454700000000, -0.0010919400000000 ] - [ -0.0004678600000000, -0.0006685100000000, -0.0005029000000000 ] - [ -0.0009013300000000, 0.0005399400000000, -0.0005320000000000 ] - [ 0.0007768200000000, -0.0004391100000000, -0.0004567300000000 ] - [ 0.0004593100000000, 0.0006619200000000, -0.0005046500000000 ] - [ 0.0005469600000000, 0.0007133300000000, 0.0007155500000000 ] - [ 0.0007528000000000, -0.0005327500000000, 0.0006600100000000 ] - [ -0.0007771700000000, 0.0005368900000000, 0.0006746300000000 ] - [ -0.0005542000000000, -0.0007150700000000, 0.0007109000000000 ] - [ -0.0006853600000000, 0.0000975000000000, -0.0000205500000000 ] - [ 0.0001857800000000, 0.0007251600000000, -0.0000557200000000 ] - [ 0.0000308600000000, -0.0009413500000000, -0.0003250400000000 ] - [ 0.0006992900000000, -0.0000864900000000, -0.0000242400000000 ] - [ -0.0007953600000000, -0.0000385400000000, 0.0003393500000000 ] - [ -0.0000348200000000, 0.0008733100000000, 0.0003709600000000 ] - [ 0.0000784200000000, -0.0008922100000000, 0.0003976400000000 ] - [ 0.0008112100000000, 0.0000347800000000, 0.0003358300000000 ] - [ -0.0055312100000000, -0.0085794900000000, 0.0061510100000000 ] - [ -0.0021297700000000, 0.0016484000000000, -0.0020734200000000 ] - [ 0.0000102600000000, 0.0000037100000000, -0.0001118600000000 ] - [ 0.0000481100000000, -0.0000338800000000, -0.0001260700000000 ] - [ 0.1570146500000000, 0.1265990200000000, 0.1292317200000000 ] - [ 0.0006180100000000, -0.0002012100000000, 0.0001397000000000 ] - [ -0.0005914700000000, 0.0004227200000000, 0.0002887400000000 ] - [ -0.0035202400000000, -0.0024911600000000, 0.0020475200000000 ] - [ -0.0045630900000000, 0.0004317800000000, 0.0007395700000000 ] - [ -0.0029754800000000, 0.0028666300000000, -0.0017728100000000 ] - [ 0.0034321500000000, -0.0028810700000000, -0.0018345100000000 ] - [ 0.0014629000000000, -0.0003503100000000, -0.0002757500000000 ] - [ -0.0196678000000000, -0.0232322500000000, -0.0248887500000000 ] - [ 0.0001828700000000, 0.0008645600000000, 0.0009592300000000 ] - [ -0.0000604800000000, -0.0000062500000000, 0.0000860300000000 ] - [ -0.0006251300000000, -0.0004185500000000, 0.0001985900000000 ] - [ 0.0004650900000000, 0.0002030600000000, 0.0006370400000000 ] - [ 0.0000564700000000, 0.0000051700000000, 0.0000934900000000 ] - [ 0.0000292900000000, -0.0000190500000000, -0.0004247800000000 ] - [ 0.0000550500000000, 0.0000619400000000, -0.0004726900000000 ] - [ -0.0000873100000000, -0.0000557100000000, -0.0004208400000000 ] - [ -0.0000335300000000, 0.0000220700000000, -0.0004275200000000 ] - [ -0.0000222000000000, 0.0000047900000000, -0.0002667600000000 ] - [ -0.0000989600000000, 0.0000972400000000, -0.0001390500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012686500000000, -0.0021779700000000, -0.0026782000000000 ] - [ -0.0006780300000000, -0.0002399900000000, -0.0006076200000000 ] - [ 0.0005791900000000, 0.0001936400000000, -0.0004859600000000 ] - [ -0.0053199500000000, -0.0020720900000000, 0.0024120900000000 ] - [ 0.0007859500000000, -0.0007595300000000, 0.0013962900000000 ] - [ 0.0025211600000000, -0.0021026400000000, 0.0017209700000000 ] - [ -0.0016227000000000, 0.0029389400000000, 0.0014739200000000 ] - [ -0.0003033500000000, 0.0005650900000000, 0.0003955000000000 ] - [ 0.0957490000000000, 0.1013519500000000, 0.0879998400000000 ] - [ -0.0000333800000000, 0.0011905200000000, -0.0011007700000000 ] - [ 0.0005783600000000, -0.0016351800000000, -0.0008183300000000 ] - [ -0.0031016300000000, -0.0036034700000000, 0.0038031500000000 ] - [ -0.0011128500000000, -0.0021467200000000, -0.0001259700000000 ] - [ 0.0035784900000000, -0.0032688200000000, -0.0035724600000000 ] - [ -0.0031601600000000, 0.0046836700000000, -0.0033301700000000 ] - [ 0.0017571600000000, 0.0000110300000000, -0.0005235700000000 ] - [ -0.0004975800000000, -0.0006960600000000, -0.0006550700000000 ] - [ -0.0005991800000000, 0.0004979100000000, -0.0005149900000000 ] - [ 0.0006538100000000, -0.0005968200000000, -0.0006325900000000 ] - [ 0.0005059700000000, 0.0007060100000000, -0.0006468100000000 ] - [ 0.0004562600000000, 0.0007102500000000, 0.0005283600000000 ] - [ 0.0006789000000000, -0.0004293300000000, 0.0005485300000000 ] - [ -0.0006759200000000, 0.0004665200000000, 0.0005702700000000 ] - [ -0.0004651600000000, -0.0007148000000000, 0.0005194100000000 ] - [ -0.0008474500000000, -0.0000493800000000, -0.0002906600000000 ] - [ -0.0000420000000000, 0.0007616100000000, -0.0003601100000000 ] - [ -0.0000947500000000, -0.0005273100000000, -0.0002486200000000 ] - [ 0.0008307100000000, 0.0000317500000000, -0.0002920700000000 ] - [ -0.0007632000000000, 0.0000711700000000, 0.0000784000000000 ] - [ 0.0000396100000000, 0.0007399900000000, 0.0000600400000000 ] - [ -0.0000394200000000, -0.0008086400000000, 0.0000917400000000 ] - [ 0.0007664400000000, -0.0000545800000000, 0.0000746500000000 ] - [ 0.0084476200000000, 0.0072432700000000, -0.0064326700000000 ] - [ -0.0010357900000000, 0.0010655300000000, -0.0012653800000000 ] - [ -0.0000062700000000, -0.0000175800000000, 0.0000729800000000 ] - [ -0.0000111800000000, 0.0000285800000000, 0.0000706500000000 ] - [ -0.1211782600000000, -0.1232884600000000, -0.1035521200000000 ] - [ 0.0001593100000000, -0.0004717600000000, 0.0006529100000000 ] - [ -0.0004662500000000, 0.0006224400000000, 0.0005126400000000 ] - [ 0.0025125300000000, 0.0029579500000000, -0.0011734800000000 ] - [ -0.0004103500000000, -0.0009772700000000, 0.0002321300000000 ] - [ 0.0024782600000000, -0.0034553500000000, 0.0011178400000000 ] - [ -0.0024717200000000, 0.0029993400000000, 0.0010579000000000 ] - [ 0.0003565100000000, 0.0049291000000000, -0.0004187800000000 ] - [ 0.0231219300000000, 0.0139994500000000, 0.0221813800000000 ] - [ -0.0007213300000000, 0.0013826400000000, 0.0014079500000000 ] - [ 0.0000070300000000, 0.0000376600000000, 0.0003494100000000 ] - [ 0.0004679600000000, 0.0005995700000000, 0.0002885100000000 ] - [ -0.0001673000000000, -0.0006193700000000, 0.0001013100000000 ] - [ -0.0000007800000000, -0.0000287700000000, 0.0003429400000000 ] - [ 0.0000152700000000, 0.0000077100000000, -0.0001351000000000 ] - [ 0.0000074100000000, 0.0000940900000000, -0.0001833700000000 ] - [ -0.0000131700000000, -0.0000625100000000, -0.0001308500000000 ] - [ -0.0000153600000000, -0.0000112400000000, -0.0001386300000000 ] - [ 0.0000007300000000, 0.0000279800000000, 0.0001546800000000 ] - [ 0.0000675600000000, -0.0000997300000000, 0.0000979400000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002855700000000, 0.0007802400000000, 0.0014800800000000 ] - [ -0.0007076200000000, 0.0012161400000000, -0.0005783500000000 ] - [ 0.0008098600000000, -0.0011606100000000, -0.0006940700000000 ] - [ 0.0062625000000000, 0.0034648900000000, -0.0035318300000000 ] - [ 0.0001748700000000, 0.0021312000000000, -0.0002135800000000 ] - [ -0.0011171200000000, 0.0011203500000000, -0.0005186100000000 ] - [ 0.0002305800000000, -0.0019307700000000, -0.0002818000000000 ] - [ -0.0006621100000000, -0.0019461100000000, 0.0008019200000000 ] - [ -0.1022336800000000, -0.1020588400000000, -0.0929141100000000 ] - [ 0.0000545400000000, 0.0003960800000000, 0.0007158600000000 ] - [ -0.0005948600000000, 0.0000541600000000, 0.0004340700000000 ] - [ 0.0046363800000000, 0.0035406700000000, -0.0041267900000000 ] - [ -0.0004435600000000, 0.0021635000000000, 0.0004884800000000 ] - [ -0.0035095000000000, 0.0048029200000000, 0.0039190700000000 ] - [ 0.0031025500000000, -0.0062189500000000, 0.0036739700000000 ] - [ -0.0001745600000000, -0.0000143200000000, 0.0009156000000000 ] - [ -0.0004756200000000, -0.0006905100000000, -0.0005326800000000 ] - [ -0.0007900200000000, 0.0004785500000000, -0.0006733900000000 ] - [ 0.0007333600000000, -0.0003744900000000, -0.0005548400000000 ] - [ 0.0004663200000000, 0.0006842600000000, -0.0005407000000000 ] - [ 0.0005150400000000, 0.0006798100000000, 0.0006608200000000 ] - [ 0.0007084800000000, -0.0005405400000000, 0.0006411300000000 ] - [ -0.0007116300000000, 0.0005067500000000, 0.0006187900000000 ] - [ -0.0005069700000000, -0.0006711200000000, 0.0006696400000000 ] - [ -0.0007307500000000, 0.0000715700000000, -0.0000899900000000 ] - [ 0.0000628400000000, 0.0008155100000000, -0.0000192400000000 ] - [ 0.0000768100000000, -0.0010507900000000, -0.0001342000000000 ] - [ 0.0007465600000000, -0.0000501100000000, -0.0000884600000000 ] - [ -0.0008136200000000, -0.0000475800000000, 0.0003021600000000 ] - [ -0.0000183700000000, 0.0008383800000000, 0.0003205200000000 ] - [ 0.0000175300000000, -0.0007658700000000, 0.0002888700000000 ] - [ 0.0008092200000000, 0.0000342400000000, 0.0003056400000000 ] - [ -0.0082530600000000, -0.0071208400000000, 0.0062539800000000 ] - [ 0.0010406100000000, -0.0010597800000000, 0.0012744500000000 ] - [ 0.0000057300000000, 0.0000201500000000, -0.0000687400000000 ] - [ 0.0000101500000000, -0.0000269600000000, -0.0000661900000000 ] - [ 0.1258757000000000, 0.1236521500000000, 0.1086024200000000 ] - [ -0.0001326600000000, 0.0005006500000000, -0.0001542300000000 ] - [ 0.0004369000000000, -0.0006495900000000, -0.0000127400000000 ] - [ -0.0024603900000000, -0.0029585200000000, 0.0016591100000000 ] - [ 0.0004587800000000, 0.0009382700000000, -0.0007326700000000 ] - [ -0.0024760800000000, 0.0033914300000000, -0.0015965200000000 ] - [ 0.0024832200000000, -0.0029520400000000, -0.0015596500000000 ] - [ -0.0003857200000000, -0.0048830900000000, -0.0000590000000000 ] - [ -0.0231134800000000, -0.0138367600000000, -0.0221742700000000 ] - [ 0.0006915900000000, -0.0013807200000000, -0.0013807600000000 ] - [ -0.0000369500000000, -0.0000056500000000, 0.0001535100000000 ] - [ -0.0004398000000000, -0.0005543300000000, 0.0002039300000000 ] - [ 0.0001267200000000, 0.0005944100000000, 0.0004122400000000 ] - [ 0.0000344900000000, 0.0000060700000000, 0.0001544800000000 ] - [ 0.0000110200000000, -0.0000393000000000, -0.0003631500000000 ] - [ -0.0000481700000000, -0.0001084600000000, -0.0003232700000000 ] - [ 0.0000428400000000, 0.0000932000000000, -0.0003652400000000 ] - [ -0.0000074000000000, 0.0000480800000000, -0.0003629800000000 ] - [ 0.0000025400000000, -0.0000308200000000, -0.0001473700000000 ] - [ -0.0000696100000000, 0.0001038500000000, -0.0000913300000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006525500000000, -0.0009432700000000, 0.0018001300000000 ] - [ -0.0010693700000000, 0.0011576400000000, -0.0008780200000000 ] - [ 0.0002313600000000, -0.0004270600000000, -0.0021613500000000 ] - [ -0.0002009800000000, -0.0006281900000000, 0.0086183600000000 ] - [ 0.0001045400000000, 0.0026994300000000, 0.0011617100000000 ] - [ 0.0009262100000000, -0.0005245800000000, 0.0007169200000000 ] - [ -0.0007039800000000, 0.0007354500000000, 0.0007366800000000 ] - [ -0.0020173400000000, -0.0007986800000000, 0.0011543400000000 ] - [ 0.1046711200000000, 0.0910688600000000, 0.1197066600000000 ] - [ 0.0005122500000000, -0.0000771700000000, -0.0015693800000000 ] - [ 0.0007256300000000, -0.0015111100000000, -0.0008478000000000 ] - [ -0.0029359000000000, -0.0033518200000000, 0.0060445900000000 ] - [ -0.0007565600000000, -0.0016174700000000, 0.0009120800000000 ] - [ 0.0028012200000000, -0.0021537600000000, -0.0020783100000000 ] - [ -0.0025722700000000, 0.0023583300000000, -0.0020834500000000 ] - [ 0.0028076700000000, -0.0005579900000000, 0.0008736200000000 ] - [ -0.0007171900000000, -0.0009188100000000, -0.0011989200000000 ] - [ -0.0010512300000000, 0.0008754600000000, -0.0012438500000000 ] - [ 0.0008658000000000, -0.0007111100000000, -0.0010753300000000 ] - [ 0.0007370300000000, 0.0009420000000000, -0.0011530200000000 ] - [ 0.0002690500000000, 0.0004911400000000, 0.0000478800000000 ] - [ 0.0005626600000000, -0.0002629000000000, 0.0000384500000000 ] - [ -0.0004794500000000, 0.0003511600000000, 0.0000432800000000 ] - [ -0.0002655600000000, -0.0004942700000000, 0.0000470100000000 ] - [ -0.0013288900000000, -0.0004815400000000, -0.0011969000000000 ] - [ -0.0004006100000000, 0.0011862000000000, -0.0010702000000000 ] - [ 0.0007672600000000, -0.0016222400000000, -0.0013964700000000 ] - [ 0.0012950400000000, 0.0004539900000000, -0.0012319800000000 ] - [ -0.0002527200000000, 0.0004984800000000, -0.0008347100000000 ] - [ 0.0004060600000000, 0.0002486400000000, -0.0007926600000000 ] - [ -0.0005125000000000, -0.0003412500000000, -0.0007969200000000 ] - [ 0.0002630000000000, -0.0005100800000000, -0.0008350800000000 ] - [ -0.0037944500000000, -0.0040070900000000, -0.0020995800000000 ] - [ 0.0027745600000000, -0.0025665200000000, 0.0022271500000000 ] - [ -0.0000396200000000, -0.0000428200000000, 0.0007138900000000 ] - [ 0.0000634300000000, -0.0000556400000000, 0.0007075500000000 ] - [ -0.1227606400000000, -0.1035592300000000, -0.1442096400000000 ] - [ -0.0001399300000000, 0.0003943900000000, 0.0018994100000000 ] - [ -0.0000567200000000, 0.0000368000000000, 0.0011150300000000 ] - [ 0.0018119300000000, 0.0013965100000000, -0.0037664600000000 ] - [ -0.0009614400000000, 0.0004630500000000, -0.0019185700000000 ] - [ 0.0012939000000000, -0.0015960900000000, 0.0009872800000000 ] - [ -0.0013385300000000, 0.0015404600000000, 0.0009798400000000 ] - [ -0.0000215000000000, 0.0002061700000000, -0.0019179700000000 ] - [ 0.0228882700000000, 0.0203408500000000, 0.0134416400000000 ] - [ -0.0015381700000000, 0.0018862000000000, 0.0007950100000000 ] - [ 0.0001573100000000, 0.0001173700000000, 0.0012518600000000 ] - [ 0.0002857900000000, 0.0000443500000000, 0.0011210200000000 ] - [ -0.0004273800000000, 0.0001066700000000, 0.0018916100000000 ] - [ -0.0001461900000000, -0.0001117600000000, 0.0012896700000000 ] - [ 0.0001763100000000, 0.0000899000000000, 0.0007550700000000 ] - [ 0.0000940200000000, -0.0001751600000000, 0.0006725200000000 ] - [ -0.0000498400000000, 0.0002252300000000, 0.0006761000000000 ] - [ -0.0001761200000000, -0.0000864100000000, 0.0007536300000000 ] - [ 0.0000428900000000, 0.0000301800000000, 0.0015513700000000 ] - [ -0.0001666400000000, 0.0001890700000000, 0.0016252500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003351000000000, -0.0004615100000000, -0.0030057900000000 ] - [ -0.0003438200000000, -0.0001597700000000, -0.0003369300000000 ] - [ 0.0011781200000000, -0.0005681000000000, 0.0009329300000000 ] - [ 0.0013695900000000, 0.0022553300000000, -0.0099555400000000 ] - [ 0.0008950600000000, -0.0012720200000000, 0.0000659300000000 ] - [ 0.0004711300000000, -0.0004723900000000, 0.0004908900000000 ] - [ -0.0007097500000000, 0.0002485700000000, 0.0004708000000000 ] - [ 0.0010035000000000, -0.0006160400000000, 0.0000671700000000 ] - [ -0.1121410300000000, -0.0961585300000000, -0.1216620200000000 ] - [ -0.0004907000000000, 0.0016514700000000, 0.0011637100000000 ] - [ -0.0007312500000000, -0.0000824900000000, 0.0004499200000000 ] - [ 0.0044946400000000, 0.0033143300000000, -0.0064052100000000 ] - [ -0.0008370600000000, 0.0016064700000000, -0.0005031000000000 ] - [ -0.0027574000000000, 0.0037161100000000, 0.0024435500000000 ] - [ 0.0025377700000000, -0.0039083000000000, 0.0024466700000000 ] - [ -0.0012008600000000, 0.0005520800000000, -0.0004632000000000 ] - [ -0.0002806800000000, -0.0004961800000000, -0.0000193500000000 ] - [ -0.0003594800000000, 0.0001189300000000, 0.0000288000000000 ] - [ 0.0005493800000000, -0.0002868500000000, -0.0001432300000000 ] - [ 0.0002607000000000, 0.0004731800000000, -0.0000646100000000 ] - [ 0.0007234400000000, 0.0009189200000000, 0.0011565300000000 ] - [ 0.0008498300000000, -0.0007313500000000, 0.0011678500000000 ] - [ -0.0009313700000000, 0.0006434500000000, 0.0011625700000000 ] - [ -0.0007272900000000, -0.0009156600000000, 0.0011576500000000 ] - [ -0.0002644100000000, 0.0004877800000000, 0.0007946700000000 ] - [ 0.0004055000000000, 0.0004077100000000, 0.0006663700000000 ] - [ -0.0007781500000000, 0.0000344400000000, 0.0009968000000000 ] - [ 0.0002969800000000, -0.0004612200000000, 0.0008300900000000 ] - [ -0.0013328100000000, -0.0004848200000000, 0.0012183100000000 ] - [ -0.0003936600000000, 0.0013365700000000, 0.0011768200000000 ] - [ 0.0004994600000000, -0.0012458600000000, 0.0011818500000000 ] - [ 0.0013217100000000, 0.0004962900000000, 0.0012183800000000 ] - [ 0.0037849100000000, 0.0039881400000000, 0.0021832600000000 ] - [ -0.0027220800000000, 0.0025221100000000, -0.0021908300000000 ] - [ 0.0000388600000000, 0.0000427700000000, -0.0007095600000000 ] - [ -0.0000650300000000, 0.0000567700000000, -0.0007029100000000 ] - [ 0.1284988200000000, 0.1085917500000000, 0.1463167300000000 ] - [ 0.0001758100000000, -0.0003739400000000, -0.0013687200000000 ] - [ 0.0000190900000000, -0.0000520000000000, -0.0005995300000000 ] - [ -0.0017911100000000, -0.0014297700000000, 0.0042535800000000 ] - [ 0.0009809200000000, -0.0005045900000000, 0.0013757800000000 ] - [ -0.0013194500000000, 0.0015627000000000, -0.0014820300000000 ] - [ 0.0013693100000000, -0.0015190300000000, -0.0014865100000000 ] - [ 0.0000135400000000, -0.0001522200000000, 0.0013683700000000 ] - [ -0.0229494300000000, -0.0203952300000000, -0.0133604600000000 ] - [ 0.0015098600000000, -0.0018558400000000, -0.0007949900000000 ] - [ -0.0001680900000000, -0.0000746400000000, -0.0007295700000000 ] - [ -0.0002457600000000, -0.0000289200000000, -0.0006052300000000 ] - [ 0.0003870200000000, -0.0001190500000000, -0.0013887400000000 ] - [ 0.0001590600000000, 0.0000722000000000, -0.0007710400000000 ] - [ -0.0001640200000000, -0.0001320300000000, -0.0012599300000000 ] - [ -0.0001393500000000, 0.0001678000000000, -0.0011864900000000 ] - [ 0.0000903400000000, -0.0002114200000000, -0.0011842200000000 ] - [ 0.0001655000000000, 0.0001287400000000, -0.0012593700000000 ] - [ -0.0000394300000000, -0.0000333300000000, -0.0015356800000000 ] - [ 0.0001686900000000, -0.0001915200000000, -0.0016111900000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031525900000000, -0.0034047200000000, -0.0027243800000000 ] - [ -0.0009555500000000, 0.0007390500000000, -0.0002182700000000 ] - [ 0.0004323600000000, -0.0002326100000000, -0.0009707100000000 ] - [ -0.0021864900000000, -0.0020245200000000, 0.0015451300000000 ] - [ -0.0006596200000000, 0.0010708600000000, 0.0001614200000000 ] - [ -0.0019456000000000, 0.0016307500000000, -0.0012416500000000 ] - [ -0.0033360000000000, 0.0026043300000000, 0.0024321700000000 ] - [ -0.0016338900000000, -0.0003181800000000, 0.0010264500000000 ] - [ 0.0008388700000000, -0.0118275700000000, -0.0131002200000000 ] - [ 0.0004339000000000, 0.0003959900000000, -0.0004133600000000 ] - [ 0.0004111400000000, -0.0011797400000000, 0.0000327300000000 ] - [ 0.0020112800000000, -0.0120096200000000, 0.0129106800000000 ] - [ 0.0008750900000000, -0.0001759500000000, -0.0004453900000000 ] - [ 0.0044977000000000, 0.0128028800000000, 0.0117746900000000 ] - [ 0.0041053500000000, 0.0114132300000000, -0.0115667300000000 ] - [ 0.0024511900000000, -0.0001931500000000, 0.0008286400000000 ] - [ -0.0004442700000000, -0.0006935800000000, -0.0005912900000000 ] - [ 0.0003333000000000, 0.0007862700000000, -0.0002787100000000 ] - [ 0.0017208400000000, -0.0001882000000000, -0.0009108900000000 ] - [ 0.0005284700000000, 0.0006948000000000, -0.0005974500000000 ] - [ 0.0007037500000000, 0.0009239800000000, 0.0002535300000000 ] - [ 0.0007353500000000, -0.0004770500000000, 0.0005932200000000 ] - [ -0.0006525100000000, 0.0004950600000000, 0.0005952200000000 ] - [ -0.0002678100000000, -0.0004642100000000, 0.0009350000000000 ] - [ -0.0008611200000000, 0.0000021500000000, -0.0002094700000000 ] - [ -0.0015635200000000, 0.0009775500000000, -0.0010361900000000 ] - [ -0.0015837300000000, -0.0005989700000000, 0.0006562700000000 ] - [ 0.0007150300000000, -0.0000194900000000, -0.0001705100000000 ] - [ -0.0011993300000000, -0.0002934500000000, -0.0000094200000000 ] - [ -0.0000564200000000, 0.0007942100000000, 0.0002050800000000 ] - [ -0.0000785200000000, -0.0007815300000000, 0.0001741400000000 ] - [ 0.0003764200000000, -0.0003160700000000, 0.0003882800000000 ] - [ 0.0037074500000000, 0.0004470100000000, -0.0000033100000000 ] - [ 0.0010427400000000, -0.0005275800000000, 0.0000008900000000 ] - [ -0.0000675300000000, -0.0000085900000000, 0.0000012700000000 ] - [ -0.0009733000000000, -0.0005228400000000, 0.0000005500000000 ] - [ 0.0197635900000000, 0.0232943300000000, 0.0233390000000000 ] - [ -0.0000890000000000, 0.0001114100000000, 0.0004396400000000 ] - [ -0.0001157900000000, 0.0000800900000000, 0.0000599500000000 ] - [ 0.0196693800000000, 0.0229371400000000, -0.0224931500000000 ] - [ -0.0001591800000000, -0.0007187000000000, -0.0017698600000000 ] - [ 0.0139134500000000, -0.0231075200000000, 0.0200067000000000 ] - [ 0.0139266700000000, -0.0233112600000000, -0.0207341000000000 ] - [ -0.0001893600000000, -0.0006884900000000, 0.0012708600000000 ] - [ -0.0740856200000000, -0.0000021300000000, -0.0001281400000000 ] - [ -0.0014753500000000, 0.0001675500000000, 0.0000017100000000 ] - [ 0.0000069300000000, 0.0000145500000000, 0.0002919300000000 ] - [ 0.0013907500000000, 0.0008753600000000, 0.0021098300000000 ] - [ 0.0013637200000000, 0.0008543200000000, -0.0016221400000000 ] - [ 0.0000382900000000, -0.0000133200000000, 0.0002063800000000 ] - [ 0.0001079200000000, 0.0000515700000000, -0.0004189200000000 ] - [ 0.0000082000000000, -0.0000018100000000, -0.0002236500000000 ] - [ 0.0000442100000000, 0.0000204800000000, -0.0002808700000000 ] - [ 0.0000844600000000, 0.0000858500000000, -0.0000845000000000 ] - [ 0.0000960500000000, -0.0000024600000000, 0.0000021600000000 ] - [ 0.0013982200000000, -0.0001674700000000, -0.0000002500000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022724600000000, 0.0024624400000000, 0.0028991600000000 ] - [ -0.0009563100000000, 0.0008203700000000, -0.0016207500000000 ] - [ 0.0009563100000000, -0.0008203700000000, -0.0016207500000000 ] - [ -0.0022724600000000, -0.0024624400000000, 0.0028991600000000 ] - [ 0.0003798300000000, 0.0008209600000000, 0.0000057800000000 ] - [ 0.0038593200000000, -0.0032546100000000, 0.0040891400000000 ] - [ -0.0038593200000000, 0.0032546100000000, 0.0040891400000000 ] - [ -0.0003798300000000, -0.0008209600000000, 0.0000057800000000 ] - [ -0.0131434800000000, -0.0109492600000000, 0.0039519900000000 ] - [ -0.0005888400000000, 0.0013863200000000, -0.0017761700000000 ] - [ 0.0005888400000000, -0.0013863200000000, -0.0017761700000000 ] - [ 0.0131434800000000, 0.0109492600000000, 0.0039519900000000 ] - [ -0.0005102800000000, 0.0004001100000000, -0.0007987400000000 ] - [ 0.0111204400000000, -0.0117344600000000, 0.0039599800000000 ] - [ -0.0111204400000000, 0.0117344600000000, 0.0039599800000000 ] - [ 0.0005102800000000, -0.0004001100000000, -0.0007987400000000 ] - [ -0.0008336800000000, -0.0010344000000000, -0.0014799700000000 ] - [ -0.0005860800000000, 0.0006112800000000, -0.0012019900000000 ] - [ 0.0005860800000000, -0.0006112800000000, -0.0012019900000000 ] - [ 0.0008336800000000, 0.0010344000000000, -0.0014799700000000 ] - [ 0.0001701100000000, 0.0004511800000000, -0.0004137600000000 ] - [ 0.0003736800000000, -0.0001576400000000, -0.0002725900000000 ] - [ -0.0003736800000000, 0.0001576400000000, -0.0002725900000000 ] - [ -0.0001701100000000, -0.0004511800000000, -0.0004137600000000 ] - [ -0.0015996600000000, -0.0007292300000000, -0.0017702100000000 ] - [ -0.0003910200000000, 0.0010783300000000, -0.0011941100000000 ] - [ 0.0003910200000000, -0.0010783300000000, -0.0011941100000000 ] - [ 0.0015996600000000, 0.0007292300000000, -0.0017702100000000 ] - [ -0.0002029400000000, 0.0005985100000000, -0.0013819000000000 ] - [ 0.0007388600000000, -0.0000105500000000, -0.0013761800000000 ] - [ -0.0007388600000000, 0.0000105500000000, -0.0013761800000000 ] - [ 0.0002029400000000, -0.0005985100000000, -0.0013819000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050861500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011249000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011269400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011254700000000 ] - [ 0.0250048900000000, 0.0223330300000000, 0.0136752800000000 ] - [ 0.0001071800000000, -0.0001269100000000, 0.0018583000000000 ] - [ -0.0001071800000000, 0.0001269100000000, 0.0018583000000000 ] - [ -0.0250048900000000, -0.0223330300000000, 0.0136752800000000 ] - [ -0.0009489400000000, 0.0013869900000000, 0.0005524200000000 ] - [ 0.0220214100000000, -0.0247098600000000, 0.0131271900000000 ] - [ -0.0220214100000000, 0.0247098600000000, 0.0131271900000000 ] - [ 0.0009489400000000, -0.0013869900000000, 0.0005524200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0772067600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019427400000000 ] - [ 0.0002608700000000, 0.0001684200000000, 0.0017892100000000 ] - [ 0.0014087700000000, 0.0009567800000000, 0.0010478400000000 ] - [ -0.0014087700000000, -0.0009567800000000, 0.0010478400000000 ] - [ -0.0002608700000000, -0.0001684200000000, 0.0017892100000000 ] - [ 0.0001441900000000, 0.0000717800000000, 0.0013549900000000 ] - [ 0.0001319400000000, -0.0002764100000000, 0.0012849800000000 ] - [ -0.0001319400000000, 0.0002764100000000, 0.0012849800000000 ] - [ -0.0001441900000000, -0.0000717800000000, 0.0013549900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024099800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019430800000000 ]