# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7bd6866-4cfb-4f97-bf80-fdcd1803aa3e/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 CsLi5(BO3)2 / C2/c (15) / materials id 555082](https://mdr.nims.go.jp/datasets/0d688281-cb39-4ca8-8039-51e449120183) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.815871785000000, -4.737923175000000, 0.042437770000000 ] # a - [ 5.815871785000000, 4.737923175000000, 0.042437770000000 ] # b - [ -5.377208020000000, 0.000000000000000, 5.853591880000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.683903750000000, 0.316096250000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.316096250000000, 0.683903750000000, 0.250000000000000 ] mass: 132.905452 - symbol: Li # 3 coordinates: [ 0.736607200000000, 0.469344580000000, 0.230115210000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.927262130000000, 0.296221970000000, 0.461610010000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.263392800000000, 0.530655420000000, 0.769884790000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.530655420000000, 0.263392800000000, 0.269884790000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.072737870000000, 0.703778030000000, 0.538389990000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.469344580000000, 0.736607200000000, 0.730115210000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.296221970000000, 0.927262130000000, 0.961610010000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.703778030000000, 0.072737870000000, 0.038389990000000 ] mass: 6.941000 - symbol: B # 13 coordinates: [ 0.311865100000000, 0.168723700000000, 0.811472940000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.168723700000000, 0.311865100000000, 0.311472940000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.688134900000000, 0.831276300000000, 0.188527060000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.831276300000000, 0.688134900000000, 0.688527060000000 ] mass: 10.811000 - symbol: O # 17 coordinates: [ 0.728032120000000, 0.835643740000000, 0.797049450000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.265401400000000, 0.953674740000000, 0.713646550000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.734598600000000, 0.046325260000000, 0.286353450000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.835643740000000, 0.728032120000000, 0.297049450000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.953674740000000, 0.265401400000000, 0.213646550000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.046325260000000, 0.734598600000000, 0.786353450000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.270509410000000, 0.497866870000000, 0.508036210000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.271967880000000, 0.164356260000000, 0.202950550000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.497866870000000, 0.270509410000000, 0.008036210000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.502133130000000, 0.729490590000000, 0.991963790000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.729490590000000, 0.502133130000000, 0.491963790000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.164356260000000, 0.271967880000000, 0.702950550000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.085399199247657, -0.105531470547747, 0.078449141742365 ] # a* - [ 0.085399199247657, 0.105531470547747, 0.078449141742365 ] # b* - [ -0.001238265888758, 0.000000000000000, 0.169697786777045 ] # c*unit_cell: lattice: - [ 11.631743569999999, 0.000000000000000, 0.084875540000000 ] # a - [ 0.000000000000000, 9.475846349999999, 0.000000000000000 ] # b - [ -5.377208020000000, 0.000000000000000, 5.853591880000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.816096250000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.683903750000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.316096250000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.183903750000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.102975890000000, 0.366368690000000, 0.230115210000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.611742050000000, 0.684479920000000, 0.461610010000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.397024110000000, 0.133631310000000, 0.769884790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.397024110000000, 0.866368690000000, 0.269884790000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.888257950000000, 0.815520080000000, 0.538389990000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.102975890000000, 0.633631310000000, 0.730115210000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.611742050000000, 0.315520080000000, 0.961610010000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.888257950000000, 0.184479920000000, 0.038389990000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.602975890000000, 0.866368690000000, 0.230115210000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.111742050000000, 0.184479920000000, 0.461610010000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 17 coordinates: [ 0.897024110000000, 0.633631310000000, 0.769884790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 18 coordinates: [ 0.897024110000000, 0.366368690000000, 0.269884790000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 20 coordinates: [ 0.388257950000000, 0.315520080000000, 0.538389990000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 21 coordinates: [ 0.602975890000000, 0.133631310000000, 0.730115210000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 22 coordinates: [ 0.111742050000000, 0.815520080000000, 0.961610010000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.388257950000000, 0.684479920000000, 0.038389990000000 ] mass: 6.941000 reduced_to: 14 - symbol: B # 25 coordinates: [ 0.240294400000000, 0.928429300000000, 0.811472940000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.740294400000000, 0.571570700000000, 0.311472940000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.259705600000000, 0.571570700000000, 0.188527060000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.759705600000000, 0.928429300000000, 0.688527060000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.740294400000000, 0.428429300000000, 0.811472940000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 30 coordinates: [ 0.240294400000000, 0.071570700000000, 0.311472940000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 31 coordinates: [ 0.759705600000000, 0.071570700000000, 0.188527060000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 32 coordinates: [ 0.259705600000000, 0.428429300000000, 0.688527060000000 ] mass: 10.811000 reduced_to: 28 - symbol: O # 33 coordinates: [ 0.281837930000000, 0.553805810000000, 0.797049450000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.109538070000000, 0.844136670000000, 0.713646550000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.390461930000000, 0.655863330000000, 0.286353450000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.281837930000000, 0.446194190000000, 0.297049450000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.109538070000000, 0.155863330000000, 0.213646550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.390461930000000, 0.344136670000000, 0.786353450000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.384188140000000, 0.113678730000000, 0.508036210000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.218162070000000, 0.946194190000000, 0.202950550000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.884188140000000, 0.386321270000000, 0.008036210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.615811860000000, 0.113678730000000, 0.991963790000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.115811860000000, 0.386321270000000, 0.491963790000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.218162070000000, 0.053805810000000, 0.702950550000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.781837930000000, 0.053805810000000, 0.797049450000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.609538070000000, 0.344136670000000, 0.713646550000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.890461930000000, 0.155863330000000, 0.286353450000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.781837930000000, 0.946194190000000, 0.297049450000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.609538070000000, 0.655863330000000, 0.213646550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.890461930000000, 0.844136670000000, 0.786353450000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 51 coordinates: [ 0.884188140000000, 0.613678730000000, 0.508036210000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 52 coordinates: [ 0.718162070000000, 0.446194190000000, 0.202950550000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 53 coordinates: [ 0.384188140000000, 0.886321270000000, 0.008036210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 54 coordinates: [ 0.115811860000000, 0.613678730000000, 0.991963790000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 55 coordinates: [ 0.615811860000000, 0.886321270000000, 0.491963790000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 56 coordinates: [ 0.718162070000000, 0.553805810000000, 0.702950550000000 ] mass: 15.999400 reduced_to: 44supercell: lattice: - [ 11.631743569999999, 0.000000000000000, 0.084875540000000 ] # a - [ 0.000000000000000, 9.475846349999999, 0.000000000000000 ] # b - [ -10.754416040000001, 0.000000000000000, 11.707183759999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.816096250000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.816096250000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.683903750000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.683903750000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.316096250000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.316096250000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.183903750000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.183903750000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Li # 9 coordinates: [ 0.102975890000000, 0.366368690000000, 0.115057605000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.102975890000000, 0.366368690000000, 0.615057605000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.611742050000000, 0.684479920000000, 0.230805005000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.611742050000000, 0.684479920000000, 0.730805005000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.397024110000000, 0.133631310000000, 0.384942395000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.397024110000000, 0.133631310000000, 0.884942395000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.397024110000000, 0.866368690000000, 0.134942395000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.397024110000000, 0.866368690000000, 0.634942395000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.888257950000000, 0.815520080000000, 0.269194995000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.888257950000000, 0.815520080000000, 0.769194995000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.102975890000000, 0.633631310000000, 0.365057605000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.102975890000000, 0.633631310000000, 0.865057605000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.611742050000000, 0.315520080000000, 0.480805005000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.611742050000000, 0.315520080000000, 0.980805005000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.888257950000000, 0.184479920000000, 0.019194995000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.888257950000000, 0.184479920000000, 0.519194995000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.602975890000000, 0.866368690000000, 0.115057605000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 30 coordinates: [ 0.602975890000000, 0.866368690000000, 0.615057605000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 31 coordinates: [ 0.111742050000000, 0.184479920000000, 0.230805005000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 32 coordinates: [ 0.111742050000000, 0.184479920000000, 0.730805005000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 33 coordinates: [ 0.897024110000000, 0.633631310000000, 0.384942395000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 34 coordinates: [ 0.897024110000000, 0.633631310000000, 0.884942395000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 35 coordinates: [ 0.897024110000000, 0.366368690000000, 0.134942395000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 36 coordinates: [ 0.897024110000000, 0.366368690000000, 0.634942395000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 39 coordinates: [ 0.388257950000000, 0.315520080000000, 0.269194995000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 40 coordinates: [ 0.388257950000000, 0.315520080000000, 0.769194995000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 41 coordinates: [ 0.602975890000000, 0.133631310000000, 0.365057605000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 42 coordinates: [ 0.602975890000000, 0.133631310000000, 0.865057605000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 43 coordinates: [ 0.111742050000000, 0.815520080000000, 0.480805005000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 44 coordinates: [ 0.111742050000000, 0.815520080000000, 0.980805005000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 45 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 47 coordinates: [ 0.388257950000000, 0.684479920000000, 0.019194995000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 48 coordinates: [ 0.388257950000000, 0.684479920000000, 0.519194995000000 ] mass: 6.941000 reduced_to: 27 - symbol: B # 49 coordinates: [ 0.240294400000000, 0.928429300000000, 0.405736470000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.240294400000000, 0.928429300000000, 0.905736470000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 51 coordinates: [ 0.740294400000000, 0.571570700000000, 0.155736470000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 52 coordinates: [ 0.740294400000000, 0.571570700000000, 0.655736470000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 53 coordinates: [ 0.259705600000000, 0.571570700000000, 0.094263530000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 54 coordinates: [ 0.259705600000000, 0.571570700000000, 0.594263530000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 55 coordinates: [ 0.759705600000000, 0.928429300000000, 0.344263530000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 56 coordinates: [ 0.759705600000000, 0.928429300000000, 0.844263530000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 57 coordinates: [ 0.740294400000000, 0.428429300000000, 0.405736470000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 58 coordinates: [ 0.740294400000000, 0.428429300000000, 0.905736470000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 59 coordinates: [ 0.240294400000000, 0.071570700000000, 0.155736470000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 60 coordinates: [ 0.240294400000000, 0.071570700000000, 0.655736470000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 61 coordinates: [ 0.759705600000000, 0.071570700000000, 0.094263530000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 62 coordinates: [ 0.759705600000000, 0.071570700000000, 0.594263530000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 63 coordinates: [ 0.259705600000000, 0.428429300000000, 0.344263530000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 64 coordinates: [ 0.259705600000000, 0.428429300000000, 0.844263530000000 ] mass: 10.811000 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.281837930000000, 0.553805810000000, 0.398524725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.281837930000000, 0.553805810000000, 0.898524725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.109538070000000, 0.844136670000000, 0.356823275000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.109538070000000, 0.844136670000000, 0.856823275000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.390461930000000, 0.655863330000000, 0.143176725000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.390461930000000, 0.655863330000000, 0.643176725000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.281837930000000, 0.446194190000000, 0.148524725000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.281837930000000, 0.446194190000000, 0.648524725000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.109538070000000, 0.155863330000000, 0.106823275000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.109538070000000, 0.155863330000000, 0.606823275000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.390461930000000, 0.344136670000000, 0.393176725000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.390461930000000, 0.344136670000000, 0.893176725000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.384188140000000, 0.113678730000000, 0.254018105000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.384188140000000, 0.113678730000000, 0.754018105000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.218162070000000, 0.946194190000000, 0.101475275000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.218162070000000, 0.946194190000000, 0.601475275000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.884188140000000, 0.386321270000000, 0.004018105000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.884188140000000, 0.386321270000000, 0.504018105000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.615811860000000, 0.113678730000000, 0.495981895000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.615811860000000, 0.113678730000000, 0.995981895000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.115811860000000, 0.386321270000000, 0.245981895000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.115811860000000, 0.386321270000000, 0.745981895000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.218162070000000, 0.053805810000000, 0.351475275000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.218162070000000, 0.053805810000000, 0.851475275000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.781837930000000, 0.053805810000000, 0.398524725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.781837930000000, 0.053805810000000, 0.898524725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.609538070000000, 0.344136670000000, 0.356823275000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 92 coordinates: [ 0.609538070000000, 0.344136670000000, 0.856823275000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 93 coordinates: [ 0.890461930000000, 0.155863330000000, 0.143176725000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.890461930000000, 0.155863330000000, 0.643176725000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.781837930000000, 0.946194190000000, 0.148524725000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 96 coordinates: [ 0.781837930000000, 0.946194190000000, 0.648524725000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 97 coordinates: [ 0.609538070000000, 0.655863330000000, 0.106823275000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.609538070000000, 0.655863330000000, 0.606823275000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.890461930000000, 0.844136670000000, 0.393176725000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 100 coordinates: [ 0.890461930000000, 0.844136670000000, 0.893176725000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 101 coordinates: [ 0.884188140000000, 0.613678730000000, 0.254018105000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 102 coordinates: [ 0.884188140000000, 0.613678730000000, 0.754018105000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 103 coordinates: [ 0.718162070000000, 0.446194190000000, 0.101475275000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 104 coordinates: [ 0.718162070000000, 0.446194190000000, 0.601475275000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 105 coordinates: [ 0.384188140000000, 0.886321270000000, 0.004018105000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 106 coordinates: [ 0.384188140000000, 0.886321270000000, 0.504018105000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 107 coordinates: [ 0.115811860000000, 0.613678730000000, 0.495981895000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 108 coordinates: [ 0.115811860000000, 0.613678730000000, 0.995981895000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 109 coordinates: [ 0.615811860000000, 0.886321270000000, 0.245981895000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.615811860000000, 0.886321270000000, 0.745981895000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.718162070000000, 0.553805810000000, 0.351475275000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 112 coordinates: [ 0.718162070000000, 0.553805810000000, 0.851475275000000 ] mass: 15.999400 reduced_to: 87displacements:- atom: 1 displacement: [ 0.0099997337876960, 0.0000000000000000, 0.0000729669460111 ] forces: - [ -0.0174369200000000, 0.0002826200000000, 0.0088118500000000 ] - [ 0.0004566900000000, 0.0004009700000000, -0.0002447900000000 ] - [ 0.0005795400000000, 0.0001974400000000, 0.0013274000000000 ] - [ 0.0005751100000000, -0.0009992900000000, 0.0013379300000000 ] - [ 0.0010544000000000, 0.0004007800000000, -0.0000953300000000 ] - [ -0.0002803600000000, 0.0003999400000000, -0.0000267300000000 ] - [ 0.0000847600000000, 0.0001231300000000, -0.0007139900000000 ] - [ 0.0000897300000000, -0.0009189600000000, -0.0007109500000000 ] - [ -0.0006493800000000, -0.0002341700000000, 0.0008374800000000 ] - [ 0.0001920100000000, -0.0002066500000000, 0.0007999500000000 ] - [ 0.0025425300000000, -0.0023559800000000, -0.0025179100000000 ] - [ 0.0000825300000000, -0.0002319900000000, -0.0007122200000000 ] - [ -0.0007164400000000, -0.0030252100000000, -0.0006076500000000 ] - [ 0.0005002400000000, 0.0002174800000000, -0.0007367600000000 ] - [ -0.0000792100000000, 0.0004872100000000, -0.0049846200000000 ] - [ 0.0012320100000000, -0.0001965500000000, -0.0016128000000000 ] - [ -0.0001715700000000, -0.0000805700000000, 0.0001231800000000 ] - [ 0.0011524500000000, 0.0002052100000000, 0.0008620100000000 ] - [ 0.0018070400000000, 0.0003668700000000, 0.0002034800000000 ] - [ -0.0003850400000000, 0.0002078700000000, 0.0001253700000000 ] - [ 0.0010570400000000, 0.0007031500000000, 0.0007872400000000 ] - [ -0.0005182500000000, 0.0001358000000000, 0.0005046300000000 ] - [ -0.0008663500000000, 0.0004677200000000, -0.0000083300000000 ] - [ 0.0001915500000000, 0.0003337100000000, -0.0002586900000000 ] - [ 0.0011502900000000, -0.0001994500000000, 0.0008540300000000 ] - [ -0.0001750600000000, 0.0000842400000000, 0.0001199500000000 ] - [ 0.0001608100000000, -0.0003920300000000, 0.0002500100000000 ] - [ 0.0000792100000000, 0.0001642700000000, 0.0010385000000000 ] - [ 0.0007455200000000, -0.0002357600000000, -0.0003613700000000 ] - [ -0.0005245000000000, -0.0009136900000000, -0.0037173000000000 ] - [ -0.0001287500000000, -0.0009079500000000, 0.0006604800000000 ] - [ -0.0000576600000000, -0.0003677100000000, -0.0001190300000000 ] - [ 0.0015154900000000, -0.0002912600000000, -0.0004797300000000 ] - [ -0.0000342600000000, 0.0002969000000000, -0.0007583300000000 ] - [ 0.0006678500000000, -0.0002203100000000, -0.0004614900000000 ] - [ -0.0001764700000000, -0.0001880300000000, -0.0004139400000000 ] - [ 0.0002347300000000, -0.0000858500000000, -0.0001704600000000 ] - [ -0.0005247300000000, 0.0015227700000000, -0.0007549400000000 ] - [ -0.0006683400000000, 0.0002903300000000, 0.0003299800000000 ] - [ 0.0004169900000000, 0.0004142600000000, 0.0001350300000000 ] - [ -0.0012151400000000, 0.0034515600000000, 0.0006533300000000 ] - [ 0.0000091000000000, 0.0002183700000000, 0.0005229400000000 ] - [ 0.0016059300000000, 0.0003956900000000, -0.0001353600000000 ] - [ -0.0005976500000000, 0.0005581000000000, -0.0002293500000000 ] - [ -0.0005382300000000, -0.0015188100000000, -0.0007554400000000 ] - [ 0.0002362400000000, 0.0000841000000000, -0.0001679200000000 ] - [ 0.0002967200000000, -0.0005120800000000, -0.0003186300000000 ] - [ 0.0027313900000000, 0.0015833600000000, -0.0021149300000000 ] - [ 0.0066612100000000, -0.0016126700000000, 0.0014224900000000 ] - [ -0.0008236100000000, 0.0003838200000000, -0.0005689800000000 ] - [ 0.0006641800000000, -0.0006982400000000, 0.0005009000000000 ] - [ -0.0026399400000000, 0.0012300400000000, -0.0009894500000000 ] - [ -0.0018978700000000, -0.0015131600000000, -0.0010816100000000 ] - [ 0.0014113200000000, 0.0004086600000000, 0.0004117500000000 ] - [ 0.0074832100000000, 0.0019666200000000, 0.0012818800000000 ] - [ -0.0000879400000000, -0.0001006100000000, -0.0006858100000000 ] - [ -0.0010141300000000, -0.0021400900000000, 0.0014681400000000 ] - [ -0.0001694900000000, 0.0003586500000000, 0.0000325900000000 ] - [ -0.0015460400000000, -0.0008129400000000, 0.0003646900000000 ] - [ 0.0003693900000000, -0.0007356500000000, 0.0003101700000000 ] - [ 0.0010977700000000, 0.0004493600000000, 0.0001924000000000 ] - [ -0.0008249600000000, 0.0005223100000000, 0.0002409100000000 ] - [ -0.0002682800000000, 0.0024174200000000, 0.0013657900000000 ] - [ 0.0005760900000000, -0.0000758400000000, -0.0000673200000000 ] - [ -0.0012094100000000, -0.0026621900000000, -0.0003324800000000 ] - [ -0.0001638500000000, 0.0004216600000000, 0.0001778900000000 ] - [ -0.0035425700000000, -0.0001279900000000, -0.0018030600000000 ] - [ 0.0006820900000000, 0.0004840000000000, -0.0006709600000000 ] - [ 0.0017467200000000, 0.0010212500000000, 0.0025312500000000 ] - [ -0.0012198500000000, -0.0010935200000000, 0.0011641600000000 ] - [ 0.0011959800000000, 0.0005716100000000, -0.0001251100000000 ] - [ -0.0007368400000000, -0.0005513900000000, 0.0000826300000000 ] - [ 0.0008868600000000, -0.0005338900000000, -0.0008384900000000 ] - [ -0.0007005400000000, -0.0003209000000000, -0.0014302100000000 ] - [ 0.0012186300000000, -0.0002117400000000, 0.0006322400000000 ] - [ -0.0004621300000000, 0.0005480300000000, 0.0009214700000000 ] - [ 0.0022789100000000, -0.0001451500000000, 0.0003722300000000 ] - [ -0.0007331900000000, -0.0000267900000000, 0.0000801500000000 ] - [ 0.0018871800000000, -0.0003211500000000, -0.0001233800000000 ] - [ -0.0011077100000000, 0.0000357600000000, 0.0000624700000000 ] - [ -0.0001474700000000, -0.0000975500000000, 0.0000213100000000 ] - [ -0.0004282400000000, 0.0006246400000000, -0.0008489300000000 ] - [ 0.0027002800000000, 0.0000190000000000, -0.0000267500000000 ] - [ -0.0003017700000000, -0.0001168700000000, -0.0003116900000000 ] - [ -0.0000151100000000, -0.0004872500000000, -0.0012615500000000 ] - [ 0.0002796400000000, 0.0002399700000000, -0.0003893900000000 ] - [ -0.0022038400000000, 0.0028396100000000, -0.0012621100000000 ] - [ 0.0001815400000000, -0.0000000400000000, 0.0002270100000000 ] - [ -0.0024602200000000, -0.0024487300000000, -0.0011931800000000 ] - [ -0.0000773900000000, 0.0004317700000000, 0.0003113700000000 ] - [ 0.0014335600000000, 0.0011768700000000, -0.0009673400000000 ] - [ -0.0002554300000000, 0.0004175600000000, -0.0006780800000000 ] - [ -0.0009033300000000, -0.0006321700000000, 0.0001784000000000 ] - [ 0.0006980300000000, -0.0004209600000000, 0.0007636500000000 ] - [ -0.0013589400000000, -0.0004644700000000, 0.0001545600000000 ] - [ 0.0016304500000000, -0.0001044800000000, -0.0000176000000000 ] - [ -0.0010125700000000, 0.0001328800000000, -0.0004301900000000 ] - [ 0.0019304900000000, -0.0019873200000000, 0.0009479600000000 ] - [ -0.0037640500000000, 0.0010761800000000, -0.0002015100000000 ] - [ 0.0004766500000000, 0.0004711200000000, 0.0009326100000000 ] - [ -0.0015401500000000, -0.0001040800000000, -0.0000386700000000 ] - [ 0.0010168700000000, -0.0000729300000000, 0.0010297000000000 ] - [ -0.0004701200000000, 0.0001228900000000, 0.0000035800000000 ] - [ 0.0014516700000000, -0.0010004900000000, -0.0002060800000000 ] - [ -0.0002061100000000, -0.0000920100000000, 0.0014206700000000 ] - [ -0.0008141800000000, 0.0006793600000000, 0.0002229800000000 ] - [ -0.0011245000000000, -0.0000238400000000, -0.0004657700000000 ] - [ 0.0014359900000000, -0.0000646500000000, 0.0006167600000000 ] - [ -0.0002563300000000, -0.0005063400000000, -0.0002197100000000 ] - [ 0.0002227100000000, 0.0002310200000000, 0.0010193600000000 ] - [ -0.0009286500000000, 0.0031027800000000, -0.0004201300000000 ] - [ 0.0000957200000000, 0.0000117500000000, 0.0000936400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0198627400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002282800000000, 0.0000000000000000 ] - [ 0.0005954700000000, -0.0007640800000000, 0.0005903300000000 ] - [ -0.0005954700000000, -0.0007640800000000, -0.0005903300000000 ] - [ 0.0000000000000000, 0.0009432300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010269000000000, 0.0000000000000000 ] - [ 0.0005269000000000, 0.0002217300000000, -0.0004572400000000 ] - [ -0.0005269000000000, 0.0002217300000000, 0.0004572400000000 ] - [ -0.0001547400000000, 0.0006166100000000, 0.0007461800000000 ] - [ -0.0004070200000000, 0.0000449100000000, 0.0004908400000000 ] - [ -0.0020156100000000, -0.0009509900000000, 0.0007141600000000 ] - [ 0.0002647900000000, -0.0006207200000000, -0.0006705500000000 ] - [ -0.0030460500000000, 0.0064543900000000, -0.0002664400000000 ] - [ 0.0003504700000000, 0.0003011700000000, -0.0006110900000000 ] - [ 0.0009694500000000, -0.0025424200000000, -0.0016502800000000 ] - [ 0.0001965200000000, -0.0004430000000000, -0.0004394800000000 ] - [ -0.0003796200000000, -0.0001371700000000, -0.0004640200000000 ] - [ 0.0003877500000000, -0.0001647300000000, 0.0002908300000000 ] - [ 0.0001400400000000, 0.0000572100000000, 0.0001411300000000 ] - [ -0.0000040500000000, -0.0005682700000000, 0.0003886200000000 ] - [ 0.0002203800000000, -0.0001809800000000, 0.0006701100000000 ] - [ -0.0004908100000000, 0.0000407400000000, 0.0006616500000000 ] - [ -0.0001343200000000, 0.0024755600000000, -0.0002452300000000 ] - [ -0.0001033600000000, 0.0004855600000000, -0.0002688800000000 ] - [ -0.0003877500000000, -0.0001647300000000, -0.0002908300000000 ] - [ 0.0003796200000000, -0.0001371700000000, 0.0004640200000000 ] - [ -0.0001661500000000, -0.0000421900000000, 0.0000744500000000 ] - [ 0.0006651100000000, 0.0005401500000000, 0.0004649000000000 ] - [ -0.0001965200000000, -0.0004430000000000, 0.0004394800000000 ] - [ -0.0009694500000000, -0.0025424200000000, 0.0016502800000000 ] - [ -0.0006651100000000, 0.0005401500000000, -0.0004649000000000 ] - [ 0.0001661500000000, -0.0000421900000000, -0.0000744500000000 ] - [ -0.0002203800000000, -0.0001809800000000, -0.0006701100000000 ] - [ 0.0004908100000000, 0.0000407400000000, -0.0006616500000000 ] - [ 0.0004070200000000, 0.0000449100000000, -0.0004908400000000 ] - [ 0.0001547400000000, 0.0006166100000000, -0.0007461800000000 ] - [ -0.0001054700000000, 0.0001356000000000, 0.0000893800000000 ] - [ 0.0015672500000000, 0.0030644400000000, -0.0016181500000000 ] - [ 0.0001343200000000, 0.0024755600000000, 0.0002452300000000 ] - [ 0.0001033600000000, 0.0004855600000000, 0.0002688800000000 ] - [ 0.0030460500000000, 0.0064543900000000, 0.0002664400000000 ] - [ -0.0003504700000000, 0.0003011700000000, 0.0006110900000000 ] - [ -0.0001400400000000, 0.0000572100000000, -0.0001411300000000 ] - [ 0.0000040500000000, -0.0005682700000000, -0.0003886200000000 ] - [ -0.0015672500000000, 0.0030644400000000, 0.0016181500000000 ] - [ 0.0001054700000000, 0.0001356000000000, -0.0000893800000000 ] - [ -0.0002647900000000, -0.0006207200000000, 0.0006705500000000 ] - [ 0.0020156100000000, -0.0009509900000000, -0.0007141600000000 ] - [ -0.0027925300000000, -0.0020104400000000, 0.0009272200000000 ] - [ -0.0002981500000000, -0.0001090900000000, 0.0000953100000000 ] - [ -0.0005482800000000, 0.0001118100000000, 0.0002444700000000 ] - [ -0.0015584000000000, 0.0007963900000000, -0.0021843500000000 ] - [ 0.0015584000000000, 0.0007963900000000, 0.0021843500000000 ] - [ 0.0005482800000000, 0.0001118100000000, -0.0002444700000000 ] - [ 0.0027925300000000, -0.0020104400000000, -0.0009272200000000 ] - [ 0.0002981500000000, -0.0001090900000000, -0.0000953100000000 ] - [ 0.0000183600000000, 0.0030359500000000, -0.0011864400000000 ] - [ -0.0001783100000000, 0.0005532400000000, -0.0000115000000000 ] - [ -0.0029460300000000, 0.0006539500000000, -0.0059466300000000 ] - [ -0.0002302600000000, -0.0002319900000000, 0.0001701700000000 ] - [ 0.0002302600000000, -0.0002319900000000, -0.0001701700000000 ] - [ 0.0029460300000000, 0.0006539500000000, 0.0059466300000000 ] - [ -0.0000183600000000, 0.0030359500000000, 0.0011864400000000 ] - [ 0.0001783100000000, 0.0005532400000000, 0.0000115000000000 ] - [ -0.0019308100000000, -0.0020784800000000, -0.0002514100000000 ] - [ 0.0001236100000000, 0.0000244300000000, -0.0001939100000000 ] - [ 0.0006484500000000, 0.0018112000000000, -0.0004478600000000 ] - [ -0.0000209700000000, 0.0010969400000000, -0.0008594700000000 ] - [ 0.0001070300000000, -0.0002641000000000, -0.0010413000000000 ] - [ -0.0005237800000000, -0.0002474300000000, 0.0009683500000000 ] - [ -0.0002676200000000, -0.0020165200000000, -0.0010624900000000 ] - [ -0.0001505500000000, -0.0004905900000000, 0.0001517200000000 ] - [ 0.0016012700000000, -0.0016386100000000, 0.0009074400000000 ] - [ -0.0002254600000000, -0.0006926700000000, -0.0009530100000000 ] - [ 0.0003196300000000, -0.0024524300000000, 0.0008174600000000 ] - [ -0.0000126800000000, 0.0002039600000000, 0.0008928000000000 ] - [ 0.0003965900000000, 0.0006878600000000, 0.0024833100000000 ] - [ -0.0002322700000000, -0.0000716200000000, 0.0000357100000000 ] - [ 0.0005595600000000, 0.0018042500000000, 0.0024716900000000 ] - [ 0.0001265600000000, 0.0000163600000000, -0.0001859800000000 ] - [ -0.0002302200000000, -0.0003128100000000, 0.0001814600000000 ] - [ -0.0000021400000000, -0.0010349100000000, 0.0011148800000000 ] - [ -0.0003965900000000, 0.0006878600000000, -0.0024833100000000 ] - [ 0.0002322700000000, -0.0000716200000000, -0.0000357100000000 ] - [ 0.0000021400000000, -0.0010349100000000, -0.0011148800000000 ] - [ 0.0002302200000000, -0.0003128100000000, -0.0001814600000000 ] - [ 0.0028436200000000, 0.0001018500000000, -0.0002738200000000 ] - [ -0.0000239700000000, 0.0003771700000000, -0.0002323700000000 ] - [ -0.0028436200000000, 0.0001018500000000, 0.0002738200000000 ] - [ 0.0000239700000000, 0.0003771700000000, 0.0002323700000000 ] - [ -0.0003196300000000, -0.0024524300000000, -0.0008174600000000 ] - [ 0.0000126800000000, 0.0002039600000000, -0.0008928000000000 ] - [ 0.0002254600000000, -0.0006926700000000, 0.0009530100000000 ] - [ -0.0016012700000000, -0.0016386100000000, -0.0009074400000000 ] - [ -0.0001265600000000, 0.0000163600000000, 0.0001859800000000 ] - [ -0.0005595600000000, 0.0018042500000000, -0.0024716900000000 ] - [ 0.0005237800000000, -0.0002474300000000, -0.0009683500000000 ] - [ -0.0001070300000000, -0.0002641000000000, 0.0010413000000000 ] - [ -0.0006484500000000, 0.0018112000000000, 0.0004478600000000 ] - [ 0.0000209700000000, 0.0010969400000000, 0.0008594700000000 ] - [ -0.0001685600000000, 0.0000844900000000, 0.0001409000000000 ] - [ 0.0004901000000000, 0.0002022700000000, 0.0012429400000000 ] - [ 0.0001505500000000, -0.0004905900000000, -0.0001517200000000 ] - [ 0.0002676200000000, -0.0020165200000000, 0.0010624900000000 ] - [ -0.0003687400000000, 0.0005708800000000, 0.0001909900000000 ] - [ -0.0006156100000000, 0.0023273600000000, 0.0000053900000000 ] - [ 0.0001685600000000, 0.0000844900000000, -0.0001409000000000 ] - [ -0.0004901000000000, 0.0002022700000000, -0.0012429400000000 ] - [ 0.0006156100000000, 0.0023273600000000, -0.0000053900000000 ] - [ 0.0003687400000000, 0.0005708800000000, -0.0001909900000000 ] - [ 0.0019308100000000, -0.0020784800000000, 0.0002514100000000 ] - [ -0.0001236100000000, 0.0000244300000000, 0.0001939100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0201411300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005702400000000, 0.0000000000000000 ] - [ -0.0005936500000000, -0.0000269600000000, -0.0005888100000000 ] - [ 0.0005936500000000, -0.0000269600000000, 0.0005888100000000 ] - [ 0.0000000000000000, -0.0001468800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002291300000000, 0.0000000000000000 ] - [ -0.0005222700000000, -0.0010211400000000, 0.0004533600000000 ] - [ 0.0005222700000000, -0.0010211400000000, -0.0004533600000000 ] - [ -0.0004118600000000, -0.0010281600000000, 0.0004474200000000 ] - [ -0.0001809400000000, -0.0004692300000000, 0.0007160700000000 ] - [ 0.0017841600000000, 0.0003062200000000, -0.0012043700000000 ] - [ -0.0005013100000000, -0.0000364300000000, 0.0001786000000000 ] - [ 0.0035605800000000, -0.0059617800000000, -0.0009376800000000 ] - [ 0.0002361900000000, 0.0001209100000000, -0.0005862100000000 ] - [ -0.0003990100000000, 0.0020984400000000, 0.0004659900000000 ] - [ 0.0003790700000000, 0.0000372500000000, -0.0007571100000000 ] - [ 0.0003777300000000, 0.0001377500000000, 0.0004633400000000 ] - [ -0.0003867000000000, 0.0001624800000000, -0.0002906600000000 ] - [ 0.0000899900000000, 0.0006103200000000, 0.0003481100000000 ] - [ 0.0002387800000000, 0.0012361400000000, 0.0000990400000000 ] - [ -0.0007938300000000, 0.0006077500000000, 0.0005356700000000 ] - [ -0.0000693600000000, 0.0003789400000000, 0.0005413800000000 ] - [ -0.0000935100000000, -0.0018140700000000, -0.0002342500000000 ] - [ -0.0001310600000000, 0.0001687300000000, -0.0002313200000000 ] - [ 0.0003867000000000, 0.0001624800000000, 0.0002906600000000 ] - [ -0.0003777300000000, 0.0001377500000000, -0.0004633400000000 ] - [ 0.0004045600000000, -0.0006102600000000, 0.0004215400000000 ] - [ -0.0004329400000000, -0.0012056400000000, 0.0000259100000000 ] - [ -0.0003790700000000, 0.0000372500000000, 0.0007571100000000 ] - [ 0.0003990100000000, 0.0020984400000000, -0.0004659900000000 ] - [ 0.0004329400000000, -0.0012056400000000, -0.0000259100000000 ] - [ -0.0004045600000000, -0.0006102600000000, -0.0004215400000000 ] - [ 0.0007938300000000, 0.0006077500000000, -0.0005356700000000 ] - [ 0.0000693600000000, 0.0003789400000000, -0.0005413800000000 ] - [ 0.0001809400000000, -0.0004692300000000, -0.0007160700000000 ] - [ 0.0004118600000000, -0.0010281600000000, -0.0004474200000000 ] - [ 0.0001042300000000, -0.0001357900000000, -0.0000916200000000 ] - [ -0.0015839900000000, -0.0030838700000000, 0.0016425800000000 ] - [ 0.0000935100000000, -0.0018140700000000, 0.0002342500000000 ] - [ 0.0001310600000000, 0.0001687300000000, 0.0002313200000000 ] - [ -0.0035605800000000, -0.0059617800000000, 0.0009376800000000 ] - [ -0.0002361900000000, 0.0001209100000000, 0.0005862100000000 ] - [ -0.0000899900000000, 0.0006103200000000, -0.0003481100000000 ] - [ -0.0002387800000000, 0.0012361400000000, -0.0000990400000000 ] - [ 0.0015839900000000, -0.0030838700000000, -0.0016425800000000 ] - [ -0.0001042300000000, -0.0001357900000000, 0.0000916200000000 ] - [ 0.0005013100000000, -0.0000364300000000, -0.0001786000000000 ] - [ -0.0017841600000000, 0.0003062200000000, 0.0012043700000000 ] - [ 0.0021018600000000, 0.0022877000000000, -0.0007795800000000 ] - [ -0.0004155800000000, 0.0003936000000000, 0.0000441500000000 ] - [ -0.0001885800000000, -0.0004002600000000, -0.0001436200000000 ] - [ 0.0008196600000000, -0.0010739900000000, 0.0023101500000000 ] - [ -0.0008196600000000, -0.0010739900000000, -0.0023101500000000 ] - [ 0.0001885800000000, -0.0004002600000000, 0.0001436200000000 ] - [ -0.0021018600000000, 0.0022877000000000, 0.0007795800000000 ] - [ 0.0004155800000000, 0.0003936000000000, -0.0000441500000000 ] - [ -0.0007211500000000, -0.0027406600000000, 0.0013037100000000 ] - [ -0.0005601200000000, -0.0002629400000000, 0.0001162500000000 ] - [ 0.0022089700000000, -0.0009313200000000, 0.0060124300000000 ] - [ -0.0004765100000000, -0.0000737200000000, -0.0000452600000000 ] - [ 0.0004765100000000, -0.0000737200000000, 0.0000452600000000 ] - [ -0.0022089700000000, -0.0009313200000000, -0.0060124300000000 ] - [ 0.0007211500000000, -0.0027406600000000, -0.0013037100000000 ] - [ 0.0005601200000000, -0.0002629400000000, -0.0001162500000000 ] - [ 0.0016807600000000, 0.0024957100000000, 0.0003451500000000 ] - [ -0.0003673500000000, 0.0004085900000000, 0.0002975700000000 ] - [ -0.0004805600000000, -0.0008621400000000, -0.0011728800000000 ] - [ 0.0001963600000000, -0.0001353900000000, -0.0007578700000000 ] - [ -0.0002851000000000, -0.0007233000000000, 0.0026273700000000 ] - [ 0.0003350200000000, -0.0007300700000000, 0.0006469200000000 ] - [ 0.0000319800000000, 0.0015951200000000, 0.0011769700000000 ] - [ -0.0001176300000000, 0.0000433700000000, -0.0000531000000000 ] - [ -0.0014162300000000, 0.0006636300000000, -0.0025038500000000 ] - [ 0.0003925100000000, -0.0002454500000000, -0.0006650500000000 ] - [ -0.0004951100000000, 0.0034158700000000, 0.0007998600000000 ] - [ -0.0001742500000000, 0.0007679500000000, 0.0007187300000000 ] - [ -0.0008242800000000, -0.0006655000000000, -0.0021286000000000 ] - [ -0.0002024800000000, -0.0000683900000000, 0.0003539800000000 ] - [ -0.0003064600000000, -0.0022171400000000, -0.0025715800000000 ] - [ 0.0001009300000000, -0.0004364800000000, 0.0000854300000000 ] - [ -0.0002059800000000, 0.0004453900000000, 0.0002385100000000 ] - [ -0.0004158100000000, 0.0011603200000000, -0.0006990600000000 ] - [ 0.0008242800000000, -0.0006655000000000, 0.0021286000000000 ] - [ 0.0002024800000000, -0.0000683900000000, -0.0003539800000000 ] - [ 0.0004158100000000, 0.0011603200000000, 0.0006990600000000 ] - [ 0.0002059800000000, 0.0004453900000000, -0.0002385100000000 ] - [ -0.0025822200000000, 0.0003519200000000, 0.0001704400000000 ] - [ 0.0002599100000000, 0.0000578600000000, 0.0001245100000000 ] - [ 0.0025822200000000, 0.0003519200000000, -0.0001704400000000 ] - [ -0.0002599100000000, 0.0000578600000000, -0.0001245100000000 ] - [ 0.0004951100000000, 0.0034158700000000, -0.0007998600000000 ] - [ 0.0001742500000000, 0.0007679500000000, -0.0007187300000000 ] - [ -0.0003925100000000, -0.0002454500000000, 0.0006650500000000 ] - [ 0.0014162300000000, 0.0006636300000000, 0.0025038500000000 ] - [ -0.0001009300000000, -0.0004364800000000, -0.0000854300000000 ] - [ 0.0003064600000000, -0.0022171400000000, 0.0025715800000000 ] - [ -0.0003350200000000, -0.0007300700000000, -0.0006469200000000 ] - [ 0.0002851000000000, -0.0007233000000000, -0.0026273700000000 ] - [ 0.0004805600000000, -0.0008621400000000, 0.0011728800000000 ] - [ -0.0001963600000000, -0.0001353900000000, 0.0007578700000000 ] - [ -0.0002494300000000, -0.0002143000000000, 0.0002964300000000 ] - [ -0.0009153900000000, -0.0003429900000000, -0.0008393600000000 ] - [ 0.0001176300000000, 0.0000433700000000, 0.0000531000000000 ] - [ -0.0000319800000000, 0.0015951200000000, -0.0011769700000000 ] - [ -0.0000817200000000, -0.0004295300000000, 0.0001924400000000 ] - [ 0.0001736000000000, -0.0021726900000000, 0.0003903100000000 ] - [ 0.0002494300000000, -0.0002143000000000, -0.0002964300000000 ] - [ 0.0009153900000000, -0.0003429900000000, 0.0008393600000000 ] - [ -0.0001736000000000, -0.0021726900000000, -0.0003903100000000 ] - [ 0.0000817200000000, -0.0004295300000000, -0.0001924400000000 ] - [ -0.0016807600000000, 0.0024957100000000, -0.0003451500000000 ] - [ 0.0003673500000000, 0.0004085900000000, -0.0002975700000000 ]- atom: 1 displacement: [ -0.0067650466215991, 0.0000000000000000, 0.0073643834913447 ] forces: - [ 0.0191379700000000, 0.0003625600000000, -0.0194242700000000 ] - [ -0.0004982500000000, 0.0003997900000000, 0.0005680700000000 ] - [ 0.0005936900000000, -0.0003661800000000, -0.0005344300000000 ] - [ 0.0005870900000000, -0.0004295100000000, -0.0005398700000000 ] - [ -0.0007897000000000, 0.0003988800000000, -0.0001813800000000 ] - [ 0.0001572300000000, 0.0003987800000000, 0.0008977000000000 ] - [ -0.0005974700000000, -0.0010871400000000, 0.0007669200000000 ] - [ -0.0005971500000000, 0.0002936100000000, 0.0007685800000000 ] - [ 0.0003902100000000, -0.0003047200000000, 0.0005583500000000 ] - [ -0.0005848800000000, -0.0002747300000000, 0.0004718300000000 ] - [ -0.0037426700000000, 0.0018550100000000, 0.0013373100000000 ] - [ -0.0007494700000000, -0.0004825900000000, 0.0008253600000000 ] - [ 0.0009801800000000, 0.0028121100000000, -0.0025929000000000 ] - [ 0.0000494900000000, 0.0002025100000000, -0.0002607600000000 ] - [ -0.0027434600000000, -0.0015337500000000, 0.0069045400000000 ] - [ -0.0008413100000000, -0.0002133500000000, 0.0004288900000000 ] - [ 0.0007907200000000, -0.0000308600000000, 0.0008929000000000 ] - [ -0.0007472000000000, -0.0001283100000000, -0.0008726300000000 ] - [ -0.0013531700000000, 0.0003029800000000, 0.0000390500000000 ] - [ 0.0005985700000000, 0.0002111600000000, 0.0017619700000000 ] - [ -0.0013111700000000, -0.0001843400000000, 0.0001401300000000 ] - [ -0.0000220900000000, 0.0002815100000000, 0.0015239300000000 ] - [ 0.0004964300000000, 0.0005043200000000, -0.0010525700000000 ] - [ -0.0003853600000000, 0.0003561100000000, -0.0000206600000000 ] - [ -0.0007447800000000, 0.0001290000000000, -0.0008738000000000 ] - [ 0.0007878300000000, 0.0000293200000000, 0.0008908200000000 ] - [ 0.0003885400000000, -0.0003555500000000, 0.0005708700000000 ] - [ 0.0005313200000000, -0.0006185100000000, -0.0007153200000000 ] - [ -0.0014487200000000, -0.0002406400000000, 0.0016229100000000 ] - [ -0.0033805400000000, 0.0011052500000000, 0.0082111200000000 ] - [ 0.0002911700000000, -0.0000369100000000, -0.0012450600000000 ] - [ 0.0001477000000000, -0.0002975500000000, 0.0000396000000000 ] - [ -0.0007044700000000, 0.0006376700000000, -0.0010632200000000 ] - [ 0.0005844900000000, 0.0001715800000000, 0.0003230100000000 ] - [ 0.0000212200000000, -0.0001822800000000, -0.0007321800000000 ] - [ 0.0009936200000000, -0.0001495300000000, -0.0006460300000000 ] - [ -0.0002944800000000, 0.0001347000000000, 0.0003866200000000 ] - [ -0.0003090500000000, -0.0024512800000000, -0.0000064900000000 ] - [ 0.0007397100000000, 0.0001435300000000, -0.0005192500000000 ] - [ -0.0001445600000000, 0.0002974200000000, 0.0005122700000000 ] - [ 0.0003520500000000, -0.0023707900000000, -0.0013741100000000 ] - [ -0.0005519400000000, 0.0002544700000000, 0.0009439400000000 ] - [ -0.0015968100000000, 0.0003446700000000, -0.0004944100000000 ] - [ 0.0003540600000000, 0.0004494500000000, 0.0012321200000000 ] - [ -0.0003128700000000, 0.0024410400000000, 0.0000036500000000 ] - [ -0.0002947000000000, -0.0001354600000000, 0.0003863400000000 ] - [ -0.0005044600000000, -0.0001708500000000, 0.0013580300000000 ] - [ -0.0035425600000000, -0.0025376300000000, 0.0018887400000000 ] - [ -0.0069482100000000, 0.0026972200000000, -0.0041649800000000 ] - [ 0.0004471900000000, -0.0002739800000000, 0.0018097700000000 ] - [ -0.0014473500000000, 0.0005134600000000, -0.0005690600000000 ] - [ 0.0028442100000000, -0.0029036400000000, 0.0030239700000000 ] - [ 0.0035741500000000, 0.0025593700000000, 0.0029334300000000 ] - [ -0.0007273300000000, -0.0008479200000000, -0.0006631500000000 ] - [ -0.0061507400000000, -0.0023321100000000, -0.0042243600000000 ] - [ 0.0011811200000000, 0.0006109600000000, 0.0017354500000000 ] - [ -0.0000038500000000, 0.0021410600000000, -0.0019129700000000 ] - [ -0.0002759900000000, -0.0003275600000000, 0.0007764900000000 ] - [ 0.0021948100000000, -0.0036785900000000, 0.0010719200000000 ] - [ -0.0009017300000000, 0.0003817700000000, 0.0000834600000000 ] - [ -0.0001652000000000, -0.0007052300000000, 0.0000016700000000 ] - [ 0.0029154100000000, 0.0033541400000000, 0.0009613300000000 ] - [ 0.0007276300000000, -0.0018043600000000, -0.0019929900000000 ] - [ 0.0004512600000000, 0.0006554800000000, 0.0006898800000000 ] - [ 0.0009099200000000, 0.0028578200000000, 0.0015342200000000 ] - [ 0.0000148700000000, -0.0001662300000000, -0.0007974000000000 ] - [ 0.0032936800000000, 0.0010844900000000, 0.0011671800000000 ] - [ -0.0007699400000000, 0.0003667300000000, -0.0022461100000000 ] - [ -0.0012338100000000, -0.0030571100000000, -0.0014786200000000 ] - [ 0.0014042900000000, 0.0002305900000000, 0.0004279200000000 ] - [ -0.0016311400000000, -0.0019362900000000, -0.0000601700000000 ] - [ 0.0004225700000000, 0.0001924000000000, -0.0000116400000000 ] - [ -0.0019404000000000, 0.0008935700000000, -0.0013991300000000 ] - [ 0.0004674800000000, -0.0006210800000000, -0.0002961100000000 ] - [ -0.0009163900000000, 0.0010247500000000, 0.0019886000000000 ] - [ 0.0001374200000000, 0.0003958400000000, 0.0003291000000000 ] - [ -0.0021402300000000, 0.0010521500000000, 0.0018054000000000 ] - [ 0.0002988800000000, -0.0000948900000000, 0.0000322900000000 ] - [ -0.0017773100000000, 0.0016476600000000, -0.0022809000000000 ] - [ 0.0012119800000000, -0.0005362400000000, -0.0001468300000000 ] - [ -0.0005718800000000, 0.0002654000000000, -0.0002115800000000 ] - [ -0.0000796400000000, -0.0005013700000000, 0.0018528400000000 ] - [ -0.0017775400000000, -0.0011294700000000, 0.0013272200000000 ] - [ 0.0006676900000000, -0.0000153900000000, -0.0004840400000000 ] - [ 0.0002927400000000, 0.0006063600000000, 0.0013418300000000 ] - [ -0.0002015800000000, -0.0001591900000000, -0.0007158100000000 ] - [ 0.0014902300000000, -0.0023648000000000, 0.0026172300000000 ] - [ -0.0000746400000000, 0.0006859000000000, -0.0010186500000000 ] - [ 0.0012249900000000, 0.0028183800000000, 0.0026931300000000 ] - [ -0.0003556300000000, -0.0002131200000000, -0.0009238100000000 ] - [ -0.0007929100000000, -0.0001418700000000, 0.0003470800000000 ] - [ 0.0002730800000000, 0.0004877800000000, -0.0013084400000000 ] - [ 0.0003356400000000, -0.0002703600000000, 0.0013400500000000 ] - [ -0.0020504900000000, -0.0017683200000000, 0.0002514000000000 ] - [ 0.0009332700000000, 0.0000593000000000, -0.0000486400000000 ] - [ -0.0020655100000000, -0.0021195600000000, -0.0021527100000000 ] - [ 0.0015320500000000, -0.0011109600000000, -0.0012043600000000 ] - [ -0.0011426700000000, 0.0021525600000000, -0.0030605500000000 ] - [ 0.0031505200000000, -0.0001960700000000, 0.0027931900000000 ] - [ -0.0008874400000000, 0.0005103200000000, -0.0006054500000000 ] - [ 0.0008452600000000, -0.0000990700000000, 0.0008668700000000 ] - [ -0.0017345000000000, 0.0002649600000000, -0.0021201400000000 ] - [ 0.0006879500000000, -0.0006485400000000, -0.0001013100000000 ] - [ -0.0013601400000000, 0.0014685500000000, -0.0001547000000000 ] - [ 0.0000838900000000, 0.0003966400000000, -0.0019784900000000 ] - [ 0.0018159000000000, -0.0010853000000000, 0.0021269600000000 ] - [ 0.0012281900000000, -0.0000087700000000, 0.0003749600000000 ] - [ -0.0013651800000000, -0.0003596400000000, -0.0026335000000000 ] - [ 0.0023234200000000, 0.0012183000000000, 0.0015325200000000 ] - [ 0.0004468300000000, -0.0002931900000000, -0.0025124600000000 ] - [ 0.0011917100000000, -0.0023918100000000, 0.0014251200000000 ] - [ 0.0002891100000000, 0.0006331300000000, -0.0008896100000000 ]- atom: 9 displacement: [ 0.0099997337876960, 0.0000000000000000, 0.0000729669460111 ] forces: - [ -0.0003965700000000, 0.0005385100000000, 0.0006027600000000 ] - [ 0.0004046900000000, 0.0003036600000000, 0.0000138500000000 ] - [ -0.0010040500000000, -0.0037110000000000, -0.0000169400000000 ] - [ 0.0002409500000000, -0.0003546000000000, -0.0000934200000000 ] - [ 0.0009772300000000, 0.0004981600000000, -0.0006181300000000 ] - [ -0.0003118000000000, -0.0002680600000000, -0.0043404600000000 ] - [ 0.0012758200000000, -0.0009210400000000, -0.0001787200000000 ] - [ -0.0002976400000000, -0.0001900700000000, 0.0001409200000000 ] - [ -0.0672718500000000, -0.0089509200000000, -0.0116480300000000 ] - [ 0.0001228800000000, -0.0002169900000000, 0.0005467100000000 ] - [ 0.0008855000000000, -0.0001206600000000, 0.0000589200000000 ] - [ -0.0004111100000000, -0.0007750400000000, 0.0001647200000000 ] - [ -0.0004953300000000, 0.0004221400000000, -0.0001990700000000 ] - [ 0.0008396900000000, 0.0002599600000000, -0.0006196200000000 ] - [ 0.0006437400000000, 0.0003248300000000, -0.0005887500000000 ] - [ 0.0003205500000000, -0.0003319600000000, -0.0006103900000000 ] - [ -0.0006782100000000, -0.0002285700000000, -0.0003671600000000 ] - [ 0.0002509200000000, 0.0000298300000000, 0.0000393200000000 ] - [ 0.0004450900000000, 0.0002891900000000, 0.0000865200000000 ] - [ -0.0001725800000000, 0.0003858100000000, 0.0000941800000000 ] - [ 0.0000954800000000, -0.0002174200000000, 0.0002967800000000 ] - [ 0.0001082000000000, 0.0004351200000000, -0.0002342200000000 ] - [ -0.0005869100000000, 0.0003759900000000, -0.0000255000000000 ] - [ 0.0011426600000000, 0.0005238500000000, -0.0001187700000000 ] - [ -0.0000598000000000, 0.0003167400000000, -0.0002661000000000 ] - [ 0.0000278100000000, -0.0000808000000000, -0.0001495300000000 ] - [ 0.0011197000000000, 0.0058126200000000, 0.0032381100000000 ] - [ 0.0004094300000000, -0.0003993200000000, 0.0003301600000000 ] - [ 0.0002813100000000, -0.0002301700000000, 0.0006137900000000 ] - [ -0.0006135400000000, -0.0002648200000000, 0.0006693000000000 ] - [ -0.0004727300000000, 0.0051146300000000, -0.0036750200000000 ] - [ 0.0001862500000000, -0.0003415000000000, -0.0003697100000000 ] - [ 0.0008196000000000, 0.0001913300000000, -0.0006681200000000 ] - [ -0.0014532500000000, -0.0000697800000000, -0.0010558900000000 ] - [ 0.0090787200000000, -0.0001829400000000, -0.0018604700000000 ] - [ 0.0003939200000000, -0.0001427900000000, -0.0007651800000000 ] - [ 0.0008333900000000, -0.0000756100000000, 0.0000894400000000 ] - [ -0.0006071700000000, -0.0000023600000000, -0.0001364300000000 ] - [ 0.0033518000000000, -0.0018660500000000, 0.0084936700000000 ] - [ 0.0008141300000000, 0.0004636500000000, 0.0004671700000000 ] - [ -0.0000638700000000, 0.0000124200000000, 0.0010516300000000 ] - [ -0.0000531600000000, 0.0008815900000000, 0.0009077300000000 ] - [ 0.0001005400000000, 0.0002370700000000, -0.0002727800000000 ] - [ -0.0004886400000000, 0.0010237500000000, -0.0006453800000000 ] - [ 0.0017809100000000, 0.0004728200000000, 0.0014769100000000 ] - [ 0.0003942300000000, -0.0002040000000000, 0.0005685200000000 ] - [ 0.0010616700000000, -0.0001389900000000, -0.0001338400000000 ] - [ -0.0000458800000000, -0.0005945100000000, 0.0000160100000000 ] - [ -0.0005798200000000, 0.0002145200000000, -0.0003583600000000 ] - [ -0.0000913200000000, 0.0004391600000000, -0.0000279300000000 ] - [ 0.0008898100000000, -0.0016125800000000, 0.0001763400000000 ] - [ -0.0011375000000000, 0.0000261300000000, -0.0003516700000000 ] - [ 0.0055994600000000, 0.0102658500000000, -0.0039170200000000 ] - [ 0.0006012600000000, -0.0002131000000000, 0.0000859100000000 ] - [ 0.0009660000000000, 0.0000551200000000, 0.0004735700000000 ] - [ -0.0002649900000000, 0.0007262500000000, -0.0000597200000000 ] - [ 0.0007101000000000, 0.0006479800000000, 0.0009442400000000 ] - [ 0.0041963400000000, -0.0016567600000000, 0.0060233400000000 ] - [ 0.0000634000000000, -0.0033744600000000, -0.0007262600000000 ] - [ 0.0000230300000000, -0.0002863800000000, 0.0003196700000000 ] - [ 0.0019453500000000, 0.0009869800000000, 0.0010062300000000 ] - [ 0.0000753600000000, -0.0004903500000000, -0.0001221200000000 ] - [ -0.0055482700000000, -0.0011085000000000, -0.0062124000000000 ] - [ 0.0011080800000000, -0.0005965800000000, -0.0000641900000000 ] - [ 0.0009891300000000, 0.0023603900000000, 0.0025033000000000 ] - [ -0.0010722600000000, 0.0005058100000000, 0.0006107000000000 ] - [ -0.0001025300000000, 0.0005932000000000, -0.0005008900000000 ] - [ -0.0001871500000000, 0.0000729300000000, -0.0005018200000000 ] - [ -0.0036544400000000, -0.0043516000000000, 0.0005681200000000 ] - [ -0.0002109500000000, -0.0002216900000000, 0.0005972300000000 ] - [ 0.0202929000000000, 0.0038760800000000, 0.0046852200000000 ] - [ -0.0005674100000000, -0.0001725900000000, -0.0000997500000000 ] - [ 0.0078659900000000, -0.0001114700000000, -0.0003830000000000 ] - [ -0.0005211100000000, -0.0003415000000000, -0.0008692500000000 ] - [ 0.0042490500000000, -0.0005039200000000, 0.0018074900000000 ] - [ -0.0011813100000000, 0.0006732500000000, 0.0007614200000000 ] - [ 0.0000821200000000, 0.0016071800000000, -0.0005111100000000 ] - [ -0.0006034100000000, -0.0002460500000000, -0.0000107300000000 ] - [ 0.0003916000000000, -0.0002276100000000, 0.0005255900000000 ] - [ -0.0000724800000000, -0.0002270600000000, -0.0001218600000000 ] - [ 0.0134282700000000, -0.0015384000000000, 0.0074999900000000 ] - [ -0.0010021700000000, 0.0001269900000000, -0.0003496000000000 ] - [ 0.0005940400000000, -0.0001067300000000, -0.0005364800000000 ] - [ -0.0009980500000000, -0.0003058500000000, -0.0008094400000000 ] - [ 0.0096084600000000, 0.0004949400000000, 0.0002304200000000 ] - [ -0.0003681700000000, 0.0001198100000000, -0.0001704600000000 ] - [ 0.0007219700000000, -0.0002964600000000, 0.0001240800000000 ] - [ -0.0003125600000000, 0.0001637600000000, 0.0001687700000000 ] - [ -0.0005503400000000, 0.0003488500000000, -0.0001698900000000 ] - [ 0.0005742500000000, -0.0006481600000000, -0.0001890600000000 ] - [ -0.0010770700000000, 0.0003974100000000, -0.0024826600000000 ] - [ -0.0029018500000000, -0.0003539600000000, -0.0033229400000000 ] - [ -0.0018308900000000, -0.0028194700000000, 0.0005884900000000 ] - [ -0.0000659600000000, -0.0001216100000000, 0.0011990000000000 ] - [ -0.0010719200000000, -0.0011579000000000, 0.0001931700000000 ] - [ 0.0001250200000000, -0.0000780600000000, 0.0000107600000000 ] - [ -0.0015606700000000, 0.0002346300000000, -0.0011067400000000 ] - [ 0.0008510900000000, -0.0004128700000000, -0.0007176300000000 ] - [ -0.0006689700000000, 0.0005870500000000, 0.0007101900000000 ] - [ 0.0011526100000000, 0.0000977400000000, 0.0011528800000000 ] - [ -0.0010214400000000, 0.0004115800000000, 0.0003240000000000 ] - [ 0.0004226800000000, -0.0002218200000000, 0.0010897000000000 ] - [ -0.0017612900000000, 0.0005593300000000, 0.0002442600000000 ] - [ 0.0005905400000000, -0.0004170400000000, 0.0002053200000000 ] - [ -0.0007815500000000, -0.0001159000000000, 0.0005557200000000 ] - [ 0.0002387700000000, -0.0000116100000000, 0.0005436500000000 ] - [ -0.0003095000000000, 0.0001389000000000, -0.0002588600000000 ] - [ 0.0015348500000000, -0.0038047000000000, 0.0035985700000000 ] - [ -0.0005584100000000, -0.0001187200000000, -0.0007260900000000 ] - [ 0.0004298900000000, 0.0000526200000000, -0.0003095200000000 ] - [ -0.0008063000000000, 0.0000267500000000, -0.0005273700000000 ] - [ 0.0001979400000000, 0.0034265000000000, -0.0033220000000000 ]- atom: 9 displacement: [ -0.0099997337876960, 0.0000000000000000, -0.0000729669460111 ] forces: - [ 0.0003965100000000, 0.0002601900000000, -0.0006026200000000 ] - [ -0.0004061700000000, 0.0004926200000000, -0.0000132000000000 ] - [ 0.0010213700000000, 0.0029115400000000, 0.0000165300000000 ] - [ -0.0002422900000000, -0.0004423600000000, 0.0000909800000000 ] - [ -0.0009778100000000, 0.0003004300000000, 0.0006198000000000 ] - [ 0.0002916200000000, 0.0010648800000000, 0.0043343400000000 ] - [ -0.0012730500000000, 0.0001207600000000, 0.0001811500000000 ] - [ 0.0002979200000000, -0.0006056200000000, -0.0001431500000000 ] - [ 0.0663659200000000, 0.0077132900000000, 0.0128092700000000 ] - [ -0.0006915700000000, -0.0002086600000000, 0.0006602700000000 ] - [ -0.0011358400000000, -0.0005541300000000, -0.0005493900000000 ] - [ 0.0001665000000000, 0.0000863700000000, -0.0006536500000000 ] - [ 0.0010722400000000, 0.0000166900000000, -0.0010102800000000 ] - [ -0.0002656500000000, 0.0001874100000000, -0.0006120800000000 ] - [ -0.0000819700000000, -0.0007653400000000, -0.0006265600000000 ] - [ 0.0002431600000000, -0.0001265300000000, -0.0006180600000000 ] - [ 0.0006868900000000, 0.0002286400000000, 0.0003742500000000 ] - [ -0.0002508500000000, -0.0000350500000000, -0.0000406100000000 ] - [ -0.0002037400000000, 0.0003829800000000, 0.0004121800000000 ] - [ 0.0004108300000000, 0.0002881700000000, 0.0003951300000000 ] - [ -0.0006692200000000, 0.0006603000000000, 0.0009191800000000 ] - [ -0.0006751700000000, -0.0000031200000000, 0.0014456200000000 ] - [ 0.0003484500000000, 0.0002970900000000, -0.0004620000000000 ] - [ -0.0013840700000000, 0.0001614700000000, -0.0003660200000000 ] - [ 0.0000669900000000, -0.0003151600000000, 0.0002719700000000 ] - [ -0.0000294500000000, 0.0000744700000000, 0.0001521600000000 ] - [ -0.0008482900000000, -0.0065321300000000, -0.0027697400000000 ] - [ -0.0001683000000000, -0.0002662100000000, 0.0001554500000000 ] - [ -0.0008726700000000, -0.0002287900000000, 0.0006191200000000 ] - [ 0.0000430100000000, -0.0001902500000000, 0.0005588200000000 ] - [ 0.0002626700000000, -0.0057943800000000, 0.0031999400000000 ] - [ -0.0004260400000000, -0.0003224200000000, -0.0001225200000000 ] - [ -0.0002400800000000, 0.0002552900000000, -0.0005452400000000 ] - [ 0.0020355400000000, 0.0005227300000000, -0.0001650400000000 ] - [ -0.0086643900000000, -0.0002520400000000, 0.0006767900000000 ] - [ 0.0001798700000000, -0.0002861600000000, -0.0004542300000000 ] - [ -0.0008365600000000, 0.0000794100000000, -0.0000914400000000 ] - [ 0.0006062200000000, -0.0000026000000000, 0.0001301400000000 ] - [ -0.0031071400000000, 0.0025246100000000, -0.0079188000000000 ] - [ -0.0005736900000000, 0.0002133600000000, 0.0000101000000000 ] - [ -0.0005195900000000, 0.0004374100000000, 0.0001711200000000 ] - [ -0.0005150800000000, -0.0004426100000000, 0.0003063500000000 ] - [ -0.0003495900000000, 0.0004373500000000, -0.0002241200000000 ] - [ 0.0002473300000000, -0.0003440200000000, 0.0001626800000000 ] - [ -0.0017706200000000, -0.0004591200000000, -0.0014771300000000 ] - [ -0.0004001900000000, 0.0002068800000000, -0.0005778400000000 ] - [ -0.0008238000000000, -0.0005478800000000, 0.0006213300000000 ] - [ 0.0002901200000000, -0.0000978500000000, 0.0004702200000000 ] - [ -0.0001390700000000, 0.0001715400000000, 0.0004107500000000 ] - [ -0.0006098600000000, -0.0000799600000000, 0.0001241300000000 ] - [ -0.0015855700000000, 0.0012505700000000, -0.0000753500000000 ] - [ 0.0004479900000000, -0.0004048300000000, 0.0004511600000000 ] - [ -0.0048238200000000, -0.0105677400000000, 0.0038538500000000 ] - [ 0.0000948000000000, -0.0001686500000000, -0.0001721000000000 ] - [ -0.0002486000000000, 0.0002908100000000, -0.0005672400000000 ] - [ 0.0009877900000000, -0.0003447300000000, 0.0000125700000000 ] - [ -0.0014150100000000, -0.0002725300000000, -0.0008614600000000 ] - [ -0.0049281800000000, 0.0020201500000000, -0.0059457700000000 ] - [ -0.0008005700000000, 0.0029842900000000, 0.0007835600000000 ] - [ -0.0007332400000000, -0.0000764300000000, -0.0002328700000000 ] - [ -0.0012335800000000, -0.0013522200000000, -0.0010885800000000 ] - [ 0.0005971500000000, 0.0001137900000000, -0.0000008200000000 ] - [ 0.0062359000000000, 0.0014584300000000, 0.0060756900000000 ] - [ -0.0004278200000000, 0.0009932800000000, -0.0000234800000000 ] - [ -0.0012435800000000, -0.0018839400000000, -0.0023969500000000 ] - [ 0.0008343200000000, -0.0000743800000000, -0.0005243600000000 ] - [ 0.0001557800000000, 0.0002530200000000, -0.0011487900000000 ] - [ 0.0002447300000000, 0.0007926900000000, -0.0011514000000000 ] - [ 0.0035584200000000, 0.0035049700000000, 0.0010776200000000 ] - [ 0.0001495500000000, -0.0006120900000000, 0.0010572000000000 ] - [ -0.0193296100000000, -0.0037548200000000, -0.0042775600000000 ] - [ 0.0003477000000000, -0.0002584200000000, 0.0001984800000000 ] - [ -0.0078039500000000, -0.0006774700000000, -0.0012804300000000 ] - [ 0.0005848100000000, -0.0005171500000000, -0.0007770000000000 ] - [ -0.0043216800000000, 0.0013623800000000, -0.0001515700000000 ] - [ 0.0011286600000000, 0.0001498100000000, 0.0009090900000000 ] - [ -0.0004118300000000, -0.0016839800000000, 0.0010379700000000 ] - [ 0.0002482100000000, 0.0001552200000000, 0.0005527600000000 ] - [ -0.0001123800000000, -0.0002505200000000, -0.0006247600000000 ] - [ 0.0003644200000000, -0.0002691800000000, 0.0000155900000000 ] - [ -0.0143306500000000, 0.0017177400000000, -0.0076074900000000 ] - [ 0.0006264800000000, -0.0000370300000000, 0.0008636400000000 ] - [ -0.0002201700000000, 0.0000090600000000, 0.0000222800000000 ] - [ 0.0013305600000000, 0.0002435900000000, 0.0002397000000000 ] - [ -0.0094969300000000, -0.0003532600000000, -0.0003979200000000 ] - [ 0.0007108900000000, -0.0000418200000000, -0.0003441600000000 ] - [ -0.0004834300000000, 0.0007525400000000, -0.0002235400000000 ] - [ 0.0005823900000000, 0.0003298700000000, -0.0002907000000000 ] - [ 0.0002740500000000, 0.0001396200000000, 0.0002721300000000 ] - [ -0.0008602300000000, 0.0011411600000000, 0.0002958400000000 ] - [ 0.0011422100000000, 0.0004466600000000, 0.0008130900000000 ] - [ 0.0029539000000000, 0.0011841900000000, 0.0016581500000000 ] - [ 0.0017862600000000, 0.0019800100000000, 0.0010469200000000 ] - [ 0.0000319400000000, -0.0007086700000000, 0.0004909200000000 ] - [ 0.0007897300000000, 0.0006807800000000, -0.0000956300000000 ] - [ -0.0003863300000000, -0.0003847500000000, 0.0000901300000000 ] - [ 0.0016312100000000, -0.0010641800000000, -0.0005540400000000 ] - [ -0.0008057100000000, -0.0004087400000000, -0.0009545000000000 ] - [ 0.0005956500000000, 0.0002668300000000, 0.0009467600000000 ] - [ -0.0012144000000000, 0.0007296200000000, 0.0005146000000000 ] - [ 0.0006629300000000, -0.0005142000000000, 0.0001872900000000 ] - [ -0.0007910300000000, 0.0001171300000000, -0.0005629800000000 ] - [ 0.0020118000000000, -0.0010323400000000, -0.0003590700000000 ] - [ -0.0003256300000000, -0.0000465300000000, -0.0003000700000000 ] - [ 0.0004525300000000, 0.0002058700000000, 0.0000039300000000 ] - [ -0.0005660000000000, 0.0000749000000000, 0.0000503300000000 ] - [ 0.0006739000000000, -0.0002097000000000, -0.0002528600000000 ] - [ -0.0011757900000000, 0.0037301600000000, -0.0041176500000000 ] - [ 0.0009321600000000, 0.0002077100000000, 0.0001914500000000 ] - [ -0.0001057300000000, 0.0000273100000000, -0.0002744800000000 ] - [ 0.0010493400000000, 0.0004211600000000, 0.0004305500000000 ] - [ 0.0000819200000000, -0.0029584700000000, 0.0032362300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000009100000000, 0.0012054500000000, -0.0001041700000000 ] - [ 0.0000041400000000, 0.0006451400000000, -0.0000587500000000 ] - [ -0.0032924500000000, 0.0058154700000000, 0.0005228000000000 ] - [ -0.0000027000000000, -0.0003231600000000, -0.0000385300000000 ] - [ -0.0000148400000000, 0.0001416700000000, -0.0000329700000000 ] - [ -0.0007067900000000, -0.0019235300000000, 0.0011629200000000 ] - [ -0.0004998900000000, -0.0008120600000000, 0.0000977100000000 ] - [ 0.0000780300000000, -0.0005869900000000, -0.0000046800000000 ] - [ -0.0087417300000000, -0.0427276800000000, 0.0001967700000000 ] - [ -0.0002973600000000, -0.0002805100000000, 0.0006153200000000 ] - [ 0.0001573000000000, -0.0000637900000000, -0.0000230900000000 ] - [ -0.0001156800000000, -0.0000875500000000, -0.0004006100000000 ] - [ 0.0005013200000000, 0.0000541000000000, -0.0018904900000000 ] - [ 0.0003135700000000, 0.0001479700000000, -0.0005093600000000 ] - [ -0.0002586500000000, 0.0007493400000000, -0.0005984500000000 ] - [ 0.0003827800000000, -0.0001355000000000, -0.0005957900000000 ] - [ 0.0004096200000000, 0.0023117300000000, 0.0016868400000000 ] - [ -0.0000287400000000, 0.0000199400000000, -0.0000255600000000 ] - [ 0.0000015000000000, 0.0006304000000000, 0.0003337000000000 ] - [ 0.0000635900000000, 0.0005824100000000, 0.0001629900000000 ] - [ -0.0005137400000000, 0.0003554100000000, 0.0009176500000000 ] - [ 0.0001608200000000, 0.0003572700000000, -0.0002046800000000 ] - [ -0.0001276900000000, 0.0000904300000000, -0.0002821500000000 ] - [ -0.0001706200000000, 0.0000144700000000, -0.0001539900000000 ] - [ 0.0004401500000000, 0.0006031400000000, -0.0002551100000000 ] - [ -0.0000752300000000, 0.0000985300000000, 0.0000384300000000 ] - [ 0.0063011000000000, 0.0024988800000000, 0.0050264500000000 ] - [ 0.0000549700000000, -0.0004417300000000, 0.0002564000000000 ] - [ -0.0002803200000000, -0.0000090100000000, 0.0006216800000000 ] - [ -0.0003221000000000, -0.0001166000000000, 0.0005898600000000 ] - [ 0.0057290100000000, 0.0035173100000000, -0.0068991200000000 ] - [ -0.0001889800000000, -0.0004028800000000, -0.0002468900000000 ] - [ 0.0002539900000000, 0.0003163800000000, -0.0005006000000000 ] - [ -0.0000064400000000, 0.0009591100000000, -0.0020928900000000 ] - [ 0.0002738500000000, -0.0025824600000000, -0.0006188200000000 ] - [ 0.0002111800000000, -0.0003327300000000, -0.0005191600000000 ] - [ 0.0000830700000000, -0.0000769000000000, -0.0000675400000000 ] - [ 0.0001172800000000, -0.0000576900000000, 0.0001785400000000 ] - [ -0.0024662100000000, -0.0033092800000000, -0.0019845100000000 ] - [ 0.0000649700000000, 0.0002288000000000, 0.0002208700000000 ] - [ -0.0009348400000000, -0.0000229100000000, -0.0000206500000000 ] - [ -0.0000668400000000, -0.0000221000000000, 0.0007939100000000 ] - [ -0.0001172900000000, 0.0004293700000000, -0.0002572600000000 ] - [ -0.0001696000000000, 0.0020758500000000, 0.0001317600000000 ] - [ 0.0007181400000000, 0.0000448600000000, 0.0007287500000000 ] - [ -0.0000911200000000, -0.0000054300000000, -0.0001233200000000 ] - [ 0.0005774300000000, -0.0000039200000000, 0.0000726400000000 ] - [ 0.0001455400000000, -0.0000837200000000, 0.0004024900000000 ] - [ 0.0002118800000000, 0.0015700900000000, -0.0002690800000000 ] - [ -0.0003448300000000, 0.0004884600000000, 0.0002636400000000 ] - [ -0.0005949800000000, -0.0002713100000000, -0.0001614000000000 ] - [ -0.0004761200000000, -0.0003225300000000, -0.0002503900000000 ] - [ 0.0071437100000000, 0.0050111700000000, 0.0012786300000000 ] - [ 0.0003591300000000, -0.0001484000000000, 0.0000224000000000 ] - [ 0.0001773700000000, 0.0003478700000000, -0.0001383900000000 ] - [ -0.0001775000000000, 0.0015514100000000, 0.0004903500000000 ] - [ -0.0004095100000000, -0.0000866500000000, 0.0002382700000000 ] - [ -0.0016264400000000, 0.0008083000000000, -0.0009834800000000 ] - [ -0.0086410000000000, 0.0087922600000000, -0.0039430200000000 ] - [ -0.0003415300000000, -0.0001422600000000, 0.0000822000000000 ] - [ 0.0015943500000000, 0.0011261200000000, 0.0006335400000000 ] - [ 0.0001958600000000, -0.0000282300000000, -0.0003068800000000 ] - [ 0.0007839000000000, -0.0004910100000000, 0.0027865800000000 ] - [ 0.0004199200000000, -0.0003804100000000, -0.0004075100000000 ] - [ 0.0000690600000000, 0.0005950400000000, -0.0004378600000000 ] - [ -0.0005526000000000, 0.0004596000000000, 0.0004992300000000 ] - [ -0.0001479000000000, -0.0004261100000000, -0.0012192100000000 ] - [ -0.0000102300000000, -0.0001869500000000, -0.0007584200000000 ] - [ -0.0015603400000000, -0.0023265100000000, -0.0005140300000000 ] - [ -0.0000767100000000, -0.0006168000000000, 0.0008058200000000 ] - [ 0.0058353300000000, 0.0088132900000000, 0.0016148200000000 ] - [ -0.0000843700000000, -0.0001653000000000, 0.0000796600000000 ] - [ 0.0020822200000000, 0.0063298700000000, 0.0000769100000000 ] - [ 0.0001157000000000, -0.0004009200000000, -0.0008313600000000 ] - [ -0.0010010600000000, 0.0018054000000000, 0.0007724400000000 ] - [ -0.0001181300000000, 0.0007872400000000, 0.0007957400000000 ] - [ 0.0034737800000000, -0.0010406700000000, 0.0041671100000000 ] - [ -0.0002566400000000, 0.0000010500000000, 0.0001651500000000 ] - [ 0.0029823000000000, -0.0061237500000000, -0.0009955500000000 ] - [ 0.0000851000000000, -0.0002723000000000, -0.0000314000000000 ] - [ -0.0028194500000000, 0.0061212900000000, -0.0020296100000000 ] - [ -0.0002229400000000, 0.0001797100000000, 0.0000634400000000 ] - [ 0.0003134500000000, -0.0000119900000000, 0.0003666800000000 ] - [ -0.0002408700000000, -0.0001332600000000, -0.0007426200000000 ] - [ -0.0003209100000000, 0.0066099700000000, 0.0000017200000000 ] - [ 0.0004200300000000, 0.0002965900000000, -0.0000781500000000 ] - [ -0.0007436900000000, -0.0007008500000000, 0.0013578300000000 ] - [ 0.0001859000000000, 0.0000087400000000, -0.0001178100000000 ] - [ 0.0001166600000000, 0.0001404400000000, 0.0001207100000000 ] - [ -0.0007353900000000, -0.0009749000000000, -0.0014969100000000 ] - [ 0.0001334000000000, 0.0012407200000000, -0.0010597100000000 ] - [ 0.0009852500000000, 0.0008671200000000, -0.0001155700000000 ] - [ -0.0028047000000000, -0.0007912300000000, 0.0006750200000000 ] - [ 0.0000779000000000, -0.0004141300000000, 0.0008546500000000 ] - [ -0.0003385600000000, -0.0013100000000000, 0.0000865800000000 ] - [ -0.0000543800000000, -0.0003999700000000, 0.0001351500000000 ] - [ -0.0000438800000000, -0.0006583400000000, -0.0007045600000000 ] - [ 0.0000912700000000, -0.0006274400000000, -0.0006987900000000 ] - [ 0.0000307600000000, 0.0002533500000000, 0.0008747800000000 ] - [ 0.0001044400000000, -0.0009938100000000, 0.0009017600000000 ] - [ 0.0002635500000000, 0.0000220900000000, 0.0000265300000000 ] - [ -0.0001817300000000, 0.0000528700000000, 0.0008160700000000 ] - [ 0.0003647600000000, 0.0001925600000000, -0.0000146800000000 ] - [ 0.0001284700000000, 0.0000256400000000, -0.0000474300000000 ] - [ -0.0000577800000000, -0.0003399600000000, 0.0001358600000000 ] - [ -0.0002474900000000, -0.0003958200000000, 0.0004820200000000 ] - [ 0.0002656000000000, -0.0001089900000000, -0.0003082400000000 ] - [ -0.0025013100000000, -0.0026495600000000, 0.0016957700000000 ] - [ 0.0004267000000000, -0.0003372000000000, -0.0002300000000000 ] - [ 0.0001365300000000, -0.0004466000000000, -0.0006552200000000 ] - [ 0.0000506100000000, 0.0003501600000000, -0.0003947300000000 ] - [ 0.0005555300000000, 0.0003904000000000, 0.0003256100000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000016800000000, -0.0004132900000000, 0.0001071100000000 ] - [ -0.0000048300000000, 0.0001489600000000, 0.0000559300000000 ] - [ 0.0032427500000000, -0.0065554500000000, -0.0005155000000000 ] - [ 0.0000028000000000, -0.0004767800000000, 0.0000383000000000 ] - [ 0.0000172600000000, 0.0006544900000000, 0.0000336300000000 ] - [ 0.0006924900000000, 0.0027295600000000, -0.0011395600000000 ] - [ 0.0005007300000000, 0.0000167300000000, -0.0000989000000000 ] - [ -0.0000784200000000, -0.0002089000000000, 0.0000056300000000 ] - [ 0.0078987300000000, 0.0438026500000000, 0.0009219800000000 ] - [ -0.0002714300000000, -0.0001766400000000, 0.0005924200000000 ] - [ -0.0003948100000000, -0.0006138100000000, -0.0004971400000000 ] - [ -0.0001235200000000, -0.0005857300000000, -0.0001205800000000 ] - [ 0.0000685600000000, 0.0004050500000000, 0.0006881300000000 ] - [ 0.0002548300000000, 0.0003018000000000, -0.0006934900000000 ] - [ 0.0008331200000000, -0.0012064900000000, -0.0006113800000000 ] - [ 0.0001871300000000, -0.0003147100000000, -0.0006073200000000 ] - [ -0.0004078200000000, -0.0023225300000000, -0.0016890000000000 ] - [ 0.0000268600000000, -0.0000176000000000, 0.0000269200000000 ] - [ 0.0002341100000000, 0.0000461500000000, 0.0001840300000000 ] - [ 0.0001761900000000, 0.0000891900000000, 0.0003576300000000 ] - [ -0.0000564700000000, 0.0000903700000000, 0.0002943000000000 ] - [ -0.0007294500000000, 0.0000937800000000, 0.0014073200000000 ] - [ -0.0001115900000000, 0.0005876900000000, -0.0002388900000000 ] - [ -0.0000620400000000, 0.0006598600000000, -0.0003664400000000 ] - [ -0.0004448000000000, -0.0006061800000000, 0.0002583200000000 ] - [ 0.0000769000000000, -0.0000948700000000, -0.0000416200000000 ] - [ -0.0061277400000000, -0.0031879100000000, -0.0045666900000000 ] - [ 0.0001776500000000, -0.0002411100000000, 0.0002596000000000 ] - [ -0.0002856300000000, -0.0004437300000000, 0.0005823700000000 ] - [ -0.0002524500000000, -0.0003395200000000, 0.0006159200000000 ] - [ -0.0060281700000000, -0.0042184600000000, 0.0064538400000000 ] - [ -0.0000524400000000, -0.0002768600000000, -0.0002742400000000 ] - [ 0.0003136100000000, 0.0001337800000000, -0.0007068300000000 ] - [ 0.0005690200000000, -0.0005142900000000, 0.0008751200000000 ] - [ 0.0003303400000000, 0.0021367000000000, -0.0005941700000000 ] - [ 0.0003547600000000, -0.0001252800000000, -0.0006872600000000 ] - [ -0.0000798100000000, 0.0000699800000000, 0.0000676700000000 ] - [ -0.0001183300000000, 0.0000523200000000, -0.0001801800000000 ] - [ 0.0026744200000000, 0.0040198100000000, 0.0024773300000000 ] - [ 0.0001768200000000, 0.0004432700000000, 0.0003040500000000 ] - [ 0.0003756500000000, 0.0004720400000000, 0.0012284900000000 ] - [ -0.0005031200000000, 0.0004760700000000, 0.0004101200000000 ] - [ -0.0001186400000000, 0.0002482400000000, -0.0002537800000000 ] - [ -0.0000637800000000, -0.0013975100000000, -0.0006520700000000 ] - [ -0.0007219700000000, -0.0000525400000000, -0.0007325100000000 ] - [ 0.0000934700000000, -0.0000009200000000, 0.0001279200000000 ] - [ -0.0003357100000000, -0.0006720400000000, 0.0004471500000000 ] - [ 0.0000926000000000, -0.0005901000000000, 0.0001205500000000 ] - [ -0.0009405300000000, -0.0012867900000000, 0.0003873400000000 ] - [ -0.0003902800000000, -0.0001939700000000, -0.0001626100000000 ] - [ -0.0001497800000000, -0.0000375300000000, 0.0002466200000000 ] - [ -0.0002687200000000, 0.0000283700000000, 0.0003447600000000 ] - [ -0.0063403300000000, -0.0053548900000000, -0.0013368800000000 ] - [ 0.0003848900000000, -0.0001517800000000, -0.0001128000000000 ] - [ 0.0005555600000000, -0.0000394100000000, 0.0000482200000000 ] - [ 0.0009082100000000, -0.0012725600000000, -0.0006120400000000 ] - [ -0.0003303400000000, 0.0003713000000000, -0.0001353200000000 ] - [ 0.0008935000000000, -0.0005518800000000, 0.0011044300000000 ] - [ 0.0078984200000000, -0.0091755800000000, 0.0040371400000000 ] - [ -0.0003993200000000, -0.0001485600000000, 0.0000179500000000 ] - [ -0.0008713500000000, -0.0014287200000000, -0.0007535600000000 ] - [ 0.0005579600000000, -0.0002589800000000, 0.0002195800000000 ] - [ -0.0000472900000000, 0.0007394900000000, -0.0029194400000000 ] - [ 0.0003299200000000, 0.0006569600000000, 0.0003093000000000 ] - [ -0.0003161900000000, -0.0001425300000000, 0.0005368500000000 ] - [ 0.0002983800000000, -0.0000273000000000, -0.0004028600000000 ] - [ 0.0003416800000000, 0.0013778400000000, -0.0003904900000000 ] - [ 0.0001990400000000, 0.0011334900000000, -0.0008379700000000 ] - [ 0.0013751900000000, 0.0013998300000000, 0.0021103100000000 ] - [ -0.0001107200000000, -0.0003353100000000, 0.0007962300000000 ] - [ -0.0058622300000000, -0.0092235600000000, -0.0014788300000000 ] - [ -0.0001649500000000, -0.0002582200000000, 0.0000084600000000 ] - [ -0.0018024900000000, -0.0084386700000000, -0.0016780000000000 ] - [ 0.0000783800000000, -0.0005609700000000, -0.0007693700000000 ] - [ 0.0008173700000000, -0.0008601300000000, 0.0008486200000000 ] - [ -0.0000790500000000, 0.0001689200000000, 0.0008064700000000 ] - [ -0.0039176100000000, 0.0009200900000000, -0.0037575400000000 ] - [ -0.0001642000000000, -0.0001317600000000, 0.0002649500000000 ] - [ -0.0027132400000000, 0.0056902600000000, 0.0009023900000000 ] - [ 0.0001626400000000, -0.0001551200000000, -0.0000608300000000 ] - [ 0.0024690700000000, -0.0060506900000000, 0.0025256200000000 ] - [ -0.0001998400000000, -0.0000523800000000, 0.0003636300000000 ] - [ 0.0001048000000000, -0.0001122600000000, -0.0008074200000000 ] - [ 0.0006683100000000, -0.0000005300000000, 0.0003296700000000 ] - [ 0.0007708700000000, -0.0065167500000000, -0.0004529900000000 ] - [ -0.0000024600000000, -0.0001756100000000, -0.0003572300000000 ] - [ 0.0009967400000000, 0.0011256500000000, -0.0014605500000000 ] - [ 0.0000603400000000, 0.0004084500000000, 0.0000310500000000 ] - [ -0.0003639500000000, 0.0002657000000000, -0.0000410800000000 ] - [ 0.0004884500000000, 0.0014098300000000, 0.0016035800000000 ] - [ 0.0000628300000000, -0.0002912800000000, -0.0005376400000000 ] - [ -0.0008074200000000, 0.0000866600000000, -0.0015081100000000 ] - [ 0.0026429700000000, -0.0001688300000000, 0.0009311400000000 ] - [ -0.0002768400000000, -0.0005507300000000, 0.0007422000000000 ] - [ 0.0000953900000000, 0.0008867800000000, 0.0000013600000000 ] - [ -0.0001940900000000, -0.0000267200000000, -0.0000444200000000 ] - [ 0.0002314800000000, -0.0002928900000000, -0.0008945400000000 ] - [ 0.0001030300000000, -0.0003274200000000, -0.0008991500000000 ] - [ -0.0002160300000000, 0.0006937800000000, 0.0007309700000000 ] - [ -0.0002938500000000, 0.0019392000000000, 0.0007077800000000 ] - [ -0.0006739700000000, -0.0001413700000000, 0.0004098700000000 ] - [ -0.0002349000000000, -0.0001767000000000, -0.0003796200000000 ] - [ -0.0001291100000000, -0.0006058800000000, -0.0000720500000000 ] - [ 0.0001227600000000, -0.0004516200000000, -0.0000415800000000 ] - [ -0.0003686200000000, 0.0004586400000000, 0.0002931700000000 ] - [ -0.0001835200000000, 0.0005218200000000, -0.0000693900000000 ] - [ 0.0001469800000000, -0.0000128400000000, -0.0001366600000000 ] - [ 0.0028743800000000, 0.0025235600000000, -0.0021262800000000 ] - [ -0.0000138300000000, 0.0004561900000000, -0.0002104700000000 ] - [ 0.0002946200000000, 0.0005701200000000, 0.0002379000000000 ] - [ 0.0002028600000000, 0.0000766300000000, 0.0003027900000000 ] - [ -0.0003094500000000, 0.0000539100000000, -0.0004268800000000 ]- atom: 9 displacement: [ -0.0067650466215991, 0.0000000000000000, 0.0073643834913447 ] forces: - [ 0.0004297500000000, 0.0004149200000000, -0.0003206800000000 ] - [ -0.0001471400000000, 0.0003731200000000, -0.0000418500000000 ] - [ 0.0007243700000000, 0.0020895900000000, -0.0019792700000000 ] - [ -0.0002406000000000, -0.0004386600000000, 0.0003206000000000 ] - [ -0.0013944000000000, 0.0002148000000000, 0.0007684900000000 ] - [ -0.0030387400000000, 0.0016196600000000, 0.0074836900000000 ] - [ -0.0007473700000000, -0.0000913400000000, -0.0002496100000000 ] - [ 0.0001040000000000, -0.0005798600000000, 0.0007334800000000 ] - [ 0.0363936100000000, 0.0051040900000000, -0.0304364800000000 ] - [ -0.0006821100000000, -0.0001940900000000, 0.0009287300000000 ] - [ -0.0007625400000000, -0.0003481800000000, -0.0005986100000000 ] - [ 0.0000755600000000, -0.0002623200000000, 0.0000014900000000 ] - [ 0.0011724700000000, -0.0009105500000000, -0.0003725700000000 ] - [ -0.0000001200000000, 0.0002317600000000, -0.0005773200000000 ] - [ 0.0001640000000000, -0.0005826000000000, -0.0008122200000000 ] - [ 0.0003624800000000, -0.0001368500000000, -0.0003073700000000 ] - [ 0.0003863000000000, 0.0005852400000000, -0.0000648900000000 ] - [ -0.0001909800000000, -0.0000465400000000, 0.0001222700000000 ] - [ -0.0001876100000000, 0.0003570000000000, 0.0002723600000000 ] - [ 0.0002899500000000, 0.0001444300000000, 0.0005539400000000 ] - [ -0.0012453700000000, 0.0011093100000000, 0.0009534200000000 ] - [ -0.0008547400000000, -0.0001769900000000, 0.0012967900000000 ] - [ 0.0008663700000000, 0.0001107000000000, 0.0002381000000000 ] - [ -0.0002551300000000, 0.0003282000000000, -0.0007318800000000 ] - [ -0.0001134500000000, -0.0003566300000000, -0.0000589400000000 ] - [ -0.0000903700000000, 0.0002090300000000, 0.0002889000000000 ] - [ 0.0017292200000000, -0.0009069000000000, -0.0022057300000000 ] - [ -0.0000960100000000, -0.0003091700000000, 0.0004740200000000 ] - [ -0.0007771800000000, -0.0001701500000000, 0.0003782500000000 ] - [ -0.0001263900000000, -0.0001743500000000, 0.0008058600000000 ] - [ -0.0026867800000000, -0.0090950900000000, 0.0028490000000000 ] - [ -0.0004969400000000, -0.0001257000000000, -0.0000336300000000 ] - [ -0.0000478200000000, 0.0002949000000000, -0.0004697700000000 ] - [ 0.0012118100000000, -0.0007216300000000, 0.0002595800000000 ] - [ -0.0066074000000000, -0.0002097700000000, -0.0029536100000000 ] - [ 0.0002019700000000, -0.0003305000000000, 0.0000853400000000 ] - [ -0.0004822400000000, -0.0000078500000000, -0.0002773300000000 ] - [ 0.0008348300000000, 0.0004393100000000, 0.0010727300000000 ] - [ 0.0040481400000000, 0.0003404800000000, -0.0017944600000000 ] - [ -0.0000065100000000, 0.0002543400000000, 0.0005065000000000 ] - [ -0.0003048400000000, 0.0001931100000000, 0.0003927700000000 ] - [ -0.0002215900000000, 0.0002276600000000, 0.0004928700000000 ] - [ -0.0003537500000000, 0.0003855000000000, -0.0000967200000000 ] - [ 0.0000830500000000, -0.0004144400000000, -0.0001397700000000 ] - [ -0.0006569700000000, -0.0000306200000000, -0.0009473900000000 ] - [ 0.0001014300000000, -0.0000376600000000, 0.0003005200000000 ] - [ -0.0005766800000000, -0.0003997100000000, 0.0003101900000000 ] - [ 0.0001981600000000, 0.0002794700000000, 0.0011024500000000 ] - [ -0.0003191900000000, -0.0003183400000000, 0.0007884700000000 ] - [ -0.0006526400000000, 0.0001181200000000, -0.0002258900000000 ] - [ -0.0014944500000000, 0.0002988200000000, -0.0008601600000000 ] - [ 0.0005783200000000, -0.0001246800000000, 0.0013556800000000 ] - [ -0.0047554200000000, -0.0050117200000000, -0.0010592600000000 ] - [ 0.0003024900000000, -0.0003365000000000, 0.0005569800000000 ] - [ -0.0000319300000000, 0.0002043700000000, -0.0004631700000000 ] - [ 0.0007334600000000, 0.0002310700000000, 0.0004833200000000 ] - [ -0.0006345700000000, 0.0001940400000000, -0.0001396500000000 ] - [ 0.0001125600000000, 0.0002667400000000, 0.0016552900000000 ] - [ -0.0017211900000000, 0.0009200600000000, -0.0008725800000000 ] - [ -0.0004426200000000, 0.0000451100000000, 0.0003028300000000 ] - [ -0.0010370500000000, -0.0008383600000000, -0.0013327900000000 ] - [ 0.0011047700000000, 0.0000140400000000, 0.0008439700000000 ] - [ 0.0045436000000000, 0.0044101300000000, 0.0124145000000000 ] - [ -0.0003110900000000, 0.0005398200000000, -0.0001693200000000 ] - [ -0.0007531100000000, -0.0038219200000000, -0.0038858200000000 ] - [ 0.0006853000000000, 0.0001931700000000, -0.0001986000000000 ] - [ 0.0004348400000000, 0.0003909300000000, -0.0010215700000000 ] - [ 0.0003740900000000, 0.0007883500000000, -0.0010651100000000 ] - [ 0.0023830300000000, 0.0012261700000000, 0.0016237100000000 ] - [ -0.0000964400000000, -0.0005696400000000, 0.0002612300000000 ] - [ -0.0119575100000000, -0.0030493100000000, 0.0035910900000000 ] - [ 0.0001091600000000, -0.0000558500000000, -0.0004776600000000 ] - [ -0.0047957700000000, -0.0003069300000000, 0.0047224900000000 ] - [ 0.0004456100000000, -0.0004762900000000, -0.0011417200000000 ] - [ -0.0042574400000000, 0.0015012500000000, -0.0032375100000000 ] - [ 0.0005190400000000, 0.0002277600000000, 0.0010112600000000 ] - [ -0.0004404900000000, 0.0001386200000000, 0.0016360000000000 ] - [ -0.0001267900000000, -0.0001396500000000, 0.0000066800000000 ] - [ 0.0001719200000000, 0.0000725500000000, 0.0000713600000000 ] - [ 0.0003020500000000, -0.0003359200000000, -0.0003011100000000 ] - [ -0.0035799700000000, 0.0002098100000000, 0.0063991400000000 ] - [ 0.0002940800000000, -0.0000454000000000, 0.0000567300000000 ] - [ -0.0005671800000000, 0.0003299200000000, -0.0008309700000000 ] - [ 0.0009855300000000, -0.0001039500000000, 0.0007114500000000 ] - [ -0.0080174300000000, -0.0006418800000000, 0.0057331400000000 ] - [ 0.0010784100000000, 0.0002032100000000, -0.0006275000000000 ] - [ -0.0001327600000000, 0.0015725900000000, -0.0004870700000000 ] - [ 0.0006200900000000, 0.0000498100000000, -0.0001679700000000 ] - [ 0.0001467300000000, 0.0002158600000000, 0.0001067400000000 ] - [ -0.0007866700000000, -0.0000855200000000, 0.0000157400000000 ] - [ -0.0000876500000000, 0.0003564300000000, -0.0000229900000000 ] - [ 0.0000145000000000, 0.0000803600000000, -0.0013088100000000 ] - [ 0.0015426700000000, 0.0014219100000000, 0.0023912600000000 ] - [ -0.0001339000000000, -0.0009904500000000, -0.0002059000000000 ] - [ 0.0006092600000000, 0.0003051700000000, 0.0002528800000000 ] - [ -0.0003655400000000, -0.0002456000000000, -0.0003653500000000 ] - [ 0.0012240400000000, -0.0008347900000000, -0.0002541600000000 ] - [ -0.0008262000000000, -0.0004695900000000, -0.0017658400000000 ] - [ 0.0003983700000000, 0.0003429900000000, 0.0008152500000000 ] - [ -0.0007677600000000, 0.0007276800000000, 0.0006306400000000 ] - [ 0.0009720000000000, -0.0004967100000000, 0.0007457400000000 ] - [ -0.0006283400000000, 0.0003112000000000, -0.0013095500000000 ] - [ 0.0010673100000000, -0.0004635000000000, 0.0007496900000000 ] - [ -0.0004740400000000, -0.0002750300000000, -0.0012983500000000 ] - [ 0.0002546100000000, 0.0001287900000000, 0.0003712300000000 ] - [ -0.0004959600000000, 0.0001164100000000, -0.0005077400000000 ] - [ 0.0006426900000000, -0.0002271800000000, -0.0008286400000000 ] - [ 0.0012667500000000, 0.0033221700000000, -0.0009847400000000 ] - [ 0.0006128400000000, 0.0001614700000000, 0.0002385500000000 ] - [ -0.0000392300000000, 0.0000407200000000, -0.0007629900000000 ] - [ 0.0006083100000000, 0.0001456900000000, 0.0002301800000000 ] - [ -0.0003937600000000, 0.0001929400000000, -0.0001149800000000 ]- atom: 9 displacement: [ 0.0067650466215991, 0.0000000000000000, -0.0073643834913447 ] forces: - [ -0.0004295800000000, 0.0003865800000000, 0.0003174500000000 ] - [ 0.0001473900000000, 0.0004278200000000, 0.0000415800000000 ] - [ -0.0007078600000000, -0.0029015300000000, 0.0019641800000000 ] - [ 0.0002404200000000, -0.0003627900000000, -0.0003204000000000 ] - [ 0.0013888900000000, 0.0005866400000000, -0.0007636100000000 ] - [ 0.0030706300000000, -0.0008368500000000, -0.0075790500000000 ] - [ 0.0007445100000000, -0.0007113200000000, 0.0002527200000000 ] - [ -0.0001072300000000, -0.0002228600000000, -0.0007303500000000 ] - [ -0.0364073500000000, -0.0056906400000000, 0.0303126300000000 ] - [ 0.0000292700000000, -0.0002382000000000, 0.0002310200000000 ] - [ 0.0005128700000000, -0.0002287200000000, 0.0000328400000000 ] - [ -0.0003233500000000, -0.0002949900000000, -0.0005763800000000 ] - [ -0.0005358300000000, 0.0013197400000000, -0.0007934100000000 ] - [ 0.0006578800000000, 0.0001799900000000, -0.0005479600000000 ] - [ 0.0005204500000000, 0.0001466400000000, -0.0003451000000000 ] - [ 0.0003133200000000, -0.0002877000000000, -0.0008486300000000 ] - [ -0.0003887000000000, -0.0005775500000000, 0.0000738700000000 ] - [ 0.0001874100000000, 0.0000519100000000, -0.0001226300000000 ] - [ 0.0004243300000000, 0.0002403400000000, 0.0002603200000000 ] - [ -0.0000350800000000, 0.0004517700000000, 0.0000030500000000 ] - [ 0.0005932500000000, -0.0006683100000000, 0.0002272100000000 ] - [ 0.0002080500000000, 0.0006116300000000, -0.0001310000000000 ] - [ -0.0011155900000000, 0.0004799600000000, -0.0008298600000000 ] - [ 0.0000246300000000, 0.0002576000000000, 0.0001623800000000 ] - [ 0.0001122000000000, 0.0003495000000000, 0.0000596800000000 ] - [ 0.0000910700000000, -0.0002099600000000, -0.0002915700000000 ] - [ -0.0014569400000000, 0.0003518400000000, 0.0027560400000000 ] - [ 0.0003397600000000, -0.0003017900000000, 0.0000830300000000 ] - [ 0.0001108600000000, -0.0002378800000000, 0.0007479900000000 ] - [ -0.0005483000000000, -0.0002405200000000, 0.0003361000000000 ] - [ 0.0024461100000000, 0.0083668600000000, -0.0033185800000000 ] - [ 0.0002427300000000, -0.0004478700000000, -0.0005652000000000 ] - [ 0.0006900100000000, 0.0001266400000000, -0.0007012500000000 ] - [ -0.0005685400000000, 0.0011256200000000, -0.0013976700000000 ] - [ 0.0071685700000000, -0.0002066600000000, 0.0017504300000000 ] - [ 0.0004791600000000, -0.0001183200000000, -0.0012450600000000 ] - [ 0.0004823900000000, 0.0000050500000000, 0.0002777100000000 ] - [ -0.0008340300000000, -0.0004366800000000, -0.0010698000000000 ] - [ -0.0038339700000000, 0.0002489600000000, 0.0022834800000000 ] - [ 0.0002498900000000, 0.0003280000000000, 0.0000759900000000 ] - [ -0.0003494400000000, 0.0002209400000000, 0.0007509800000000 ] - [ -0.0004551100000000, 0.0002133800000000, 0.0006630700000000 ] - [ 0.0001104200000000, 0.0002250100000000, -0.0004397200000000 ] - [ -0.0003182800000000, 0.0010315100000000, -0.0003669300000000 ] - [ 0.0006501000000000, 0.0000279800000000, 0.0009416600000000 ] - [ -0.0000996500000000, 0.0000323600000000, -0.0002931900000000 ] - [ 0.0008230400000000, -0.0001828500000000, 0.0002611400000000 ] - [ 0.0000452600000000, -0.0008711400000000, -0.0005333600000000 ] - [ -0.0004481300000000, 0.0005575800000000, -0.0006828100000000 ] - [ -0.0001265600000000, 0.0001147300000000, 0.0003240700000000 ] - [ 0.0007118100000000, -0.0005436200000000, 0.0009448200000000 ] - [ -0.0013635100000000, -0.0001050600000000, -0.0012609100000000 ] - [ 0.0055411000000000, 0.0047518100000000, 0.0010253900000000 ] - [ 0.0004713000000000, 0.0000829800000000, -0.0006431100000000 ] - [ 0.0007959900000000, 0.0000567700000000, 0.0003739700000000 ] - [ 0.0000361500000000, -0.0000043400000000, -0.0005940600000000 ] - [ -0.0001419400000000, 0.0000457500000000, 0.0002346500000000 ] - [ -0.0008940900000000, -0.0000363600000000, -0.0015261900000000 ] - [ 0.0009219600000000, -0.0011368800000000, 0.0009763100000000 ] - [ -0.0003352900000000, -0.0002820100000000, -0.0002054200000000 ] - [ 0.0017896800000000, 0.0005858400000000, 0.0012185500000000 ] - [ -0.0003239200000000, -0.0002592400000000, -0.0009239700000000 ] - [ -0.0038172000000000, -0.0041670300000000, -0.0124255300000000 ] - [ 0.0010996700000000, -0.0003070100000000, 0.0000843700000000 ] - [ 0.0004811800000000, 0.0042545900000000, 0.0039435100000000 ] - [ -0.0009643200000000, 0.0002296100000000, 0.0002677600000000 ] - [ -0.0001752000000000, 0.0005957200000000, -0.0005477600000000 ] - [ -0.0001046000000000, 0.0001958300000000, -0.0004932100000000 ] - [ -0.0026274300000000, -0.0021894500000000, -0.0000629200000000 ] - [ -0.0001633300000000, -0.0004157400000000, 0.0012986200000000 ] - [ 0.0119315000000000, 0.0027731500000000, -0.0033883800000000 ] - [ -0.0003776700000000, -0.0003509200000000, 0.0005393200000000 ] - [ 0.0050367900000000, -0.0006452700000000, -0.0062626700000000 ] - [ -0.0001771700000000, -0.0005252800000000, -0.0004156800000000 ] - [ 0.0039730700000000, -0.0005089700000000, 0.0047807300000000 ] - [ -0.0007944600000000, 0.0007700900000000, 0.0005484500000000 ] - [ 0.0000078600000000, -0.0002935900000000, -0.0012013300000000 ] - [ -0.0003066900000000, -0.0000162100000000, 0.0004146300000000 ] - [ 0.0001079500000000, -0.0005030500000000, -0.0001463900000000 ] - [ -0.0000294300000000, -0.0000721400000000, 0.0002402800000000 ] - [ 0.0032101800000000, -0.0000765000000000, -0.0058524500000000 ] - [ -0.0007286900000000, 0.0001990100000000, 0.0003720900000000 ] - [ 0.0009900000000000, -0.0004743900000000, 0.0004033700000000 ] - [ -0.0005400500000000, -0.0000503500000000, -0.0011081300000000 ] - [ 0.0076833700000000, 0.0008763800000000, -0.0051796300000000 ] - [ -0.0006647100000000, -0.0000614100000000, 0.0001994200000000 ] - [ 0.0004024400000000, -0.0011496300000000, 0.0004182900000000 ] - [ -0.0003437800000000, 0.0003714800000000, 0.0001082700000000 ] - [ -0.0004057100000000, 0.0001653100000000, -0.0000524300000000 ] - [ 0.0005167800000000, 0.0005116400000000, 0.0000574100000000 ] - [ 0.0003528500000000, 0.0006382100000000, -0.0015329000000000 ] - [ 0.0002357700000000, 0.0009115000000000, -0.0002742000000000 ] - [ -0.0017808300000000, -0.0023886400000000, -0.0008058500000000 ] - [ -0.0001453700000000, 0.0000040400000000, 0.0017673200000000 ] - [ -0.0008791400000000, -0.0007174300000000, -0.0001813900000000 ] - [ 0.0000898700000000, -0.0001647700000000, 0.0004234600000000 ] - [ -0.0009634500000000, -0.0001559700000000, -0.0013044100000000 ] - [ 0.0010931800000000, -0.0005294500000000, 0.0002049600000000 ] - [ -0.0006523600000000, 0.0006397800000000, 0.0007502100000000 ] - [ 0.0004996900000000, 0.0002682600000000, 0.0009291400000000 ] - [ -0.0013888300000000, 0.0003570800000000, -0.0002980100000000 ] - [ 0.0002014800000000, -0.0004685200000000, 0.0017379700000000 ] - [ -0.0007905700000000, 0.0000486200000000, -0.0008050400000000 ] - [ 0.0007501500000000, -0.0001500300000000, 0.0012384600000000 ] - [ -0.0006916900000000, 0.0000193700000000, 0.0000391700000000 ] - [ 0.0000466400000000, 0.0000322000000000, 0.0009089800000000 ] - [ -0.0002176300000000, 0.0000785500000000, 0.0003829200000000 ] - [ -0.0008404300000000, -0.0035031600000000, 0.0005412500000000 ] - [ -0.0001826900000000, -0.0000189400000000, -0.0006661400000000 ] - [ 0.0004812900000000, 0.0001085500000000, 0.0003566000000000 ] - [ -0.0003295200000000, 0.0002764800000000, -0.0002995000000000 ] - [ 0.0006666400000000, 0.0002313400000000, 0.0000298600000000 ]- atom: 11 displacement: [ 0.0099997337876960, 0.0000000000000000, 0.0000729669460111 ] forces: - [ 0.0026210200000000, -0.0014888100000000, -0.0024766500000000 ] - [ 0.0001690300000000, 0.0007757200000000, -0.0006567600000000 ] - [ 0.0016856600000000, -0.0003711600000000, -0.0004348700000000 ] - [ -0.0005108000000000, -0.0005171100000000, 0.0002157400000000 ] - [ -0.0000328900000000, -0.0001587300000000, 0.0005502400000000 ] - [ 0.0000311400000000, 0.0006836900000000, 0.0004225200000000 ] - [ -0.0007863100000000, -0.0003731600000000, 0.0001373400000000 ] - [ 0.0002838000000000, -0.0004087000000000, -0.0000703200000000 ] - [ 0.0007201000000000, 0.0000506700000000, 0.0006685200000000 ] - [ -0.0005786800000000, -0.0002174600000000, 0.0006150700000000 ] - [ -0.0476859700000000, -0.0049157600000000, 0.0024355000000000 ] - [ 0.0002019000000000, -0.0003139400000000, -0.0002739200000000 ] - [ 0.0006153500000000, 0.0001073300000000, -0.0007122300000000 ] - [ -0.0000000400000000, 0.0001683500000000, -0.0006537800000000 ] - [ 0.0012820400000000, -0.0064535700000000, 0.0024303300000000 ] - [ 0.0005739100000000, -0.0001642400000000, -0.0006386600000000 ] - [ 0.0004042500000000, -0.0000406400000000, 0.0001903600000000 ] - [ -0.0001704100000000, 0.0004849700000000, 0.0004283800000000 ] - [ 0.0034691200000000, 0.0030009900000000, 0.0011510000000000 ] - [ 0.0001813200000000, 0.0002627500000000, 0.0003638800000000 ] - [ 0.0009749000000000, 0.0002749400000000, 0.0015646800000000 ] - [ -0.0007610100000000, 0.0002284300000000, 0.0015208300000000 ] - [ -0.0000489100000000, 0.0003656500000000, -0.0003801600000000 ] - [ -0.0000484300000000, -0.0001667000000000, -0.0008905800000000 ] - [ 0.0004929300000000, 0.0001839200000000, 0.0000998900000000 ] - [ -0.0001476200000000, -0.0000332800000000, 0.0000641100000000 ] - [ 0.0005899900000000, -0.0003756300000000, 0.0002217900000000 ] - [ -0.0002024800000000, -0.0001560800000000, 0.0003082100000000 ] - [ -0.0006812000000000, 0.0056178600000000, -0.0032121900000000 ] - [ 0.0000156100000000, -0.0002927400000000, 0.0003940100000000 ] - [ 0.0003840400000000, -0.0003180700000000, -0.0002995300000000 ] - [ -0.0003819100000000, -0.0003710600000000, -0.0002218300000000 ] - [ 0.0035105900000000, -0.0023790400000000, 0.0077451300000000 ] - [ 0.0009816100000000, 0.0001679500000000, -0.0001409400000000 ] - [ 0.0012336100000000, -0.0006794100000000, -0.0006897100000000 ] - [ 0.0001193900000000, -0.0002497000000000, -0.0006453800000000 ] - [ -0.0010001200000000, -0.0011052700000000, -0.0013865500000000 ] - [ 0.0002978300000000, 0.0001046300000000, -0.0001168000000000 ] - [ 0.0003562400000000, 0.0009688200000000, -0.0004015500000000 ] - [ 0.0001096600000000, 0.0003100500000000, 0.0002301800000000 ] - [ -0.0006532900000000, 0.0002754200000000, 0.0005369200000000 ] - [ -0.0000637700000000, 0.0002247600000000, 0.0004993600000000 ] - [ 0.0004695700000000, 0.0004401300000000, 0.0003192200000000 ] - [ 0.0004674900000000, -0.0005477400000000, 0.0007146900000000 ] - [ 0.0040986000000000, 0.0108457300000000, -0.0020639000000000 ] - [ 0.0001896600000000, -0.0000336500000000, -0.0000286200000000 ] - [ -0.0046013800000000, -0.0003106500000000, 0.0022344500000000 ] - [ 0.0005688000000000, -0.0003131900000000, 0.0002583400000000 ] - [ 0.0007784800000000, 0.0007294400000000, 0.0007725000000000 ] - [ -0.0007377700000000, -0.0003359300000000, 0.0000383100000000 ] - [ 0.0080996400000000, -0.0077155400000000, -0.0041824500000000 ] - [ -0.0002487400000000, -0.0001029700000000, 0.0001339200000000 ] - [ 0.0080666800000000, 0.0044970000000000, 0.0042912600000000 ] - [ 0.0008534300000000, -0.0004154200000000, 0.0007292600000000 ] - [ -0.0038223500000000, 0.0039604400000000, -0.0022245700000000 ] - [ 0.0009132700000000, -0.0001364100000000, 0.0002376400000000 ] - [ 0.0001628300000000, 0.0003853300000000, -0.0010911300000000 ] - [ 0.0002169100000000, 0.0003466700000000, 0.0001298400000000 ] - [ 0.0000871900000000, -0.0009377700000000, -0.0002787200000000 ] - [ -0.0005337000000000, 0.0001478200000000, 0.0001801300000000 ] - [ 0.0006253800000000, 0.0008450800000000, -0.0007367200000000 ] - [ 0.0000829600000000, -0.0002626300000000, -0.0002669900000000 ] - [ 0.0012098600000000, -0.0000973600000000, 0.0002455600000000 ] - [ -0.0001834400000000, 0.0006315100000000, -0.0003373300000000 ] - [ -0.0010307100000000, 0.0003240400000000, -0.0000135300000000 ] - [ 0.0014420800000000, 0.0001127400000000, -0.0000798600000000 ] - [ -0.0013039300000000, -0.0003138500000000, -0.0014663100000000 ] - [ 0.0005620700000000, 0.0008721700000000, -0.0011360600000000 ] - [ 0.0091709400000000, 0.0002905900000000, 0.0018058900000000 ] - [ -0.0006482300000000, -0.0005130400000000, 0.0006002000000000 ] - [ -0.0030498400000000, -0.0045037000000000, 0.0002978000000000 ] - [ -0.0001574100000000, 0.0000220300000000, -0.0002659700000000 ] - [ -0.0008797000000000, -0.0002353900000000, -0.0008415900000000 ] - [ 0.0004287800000000, -0.0006268100000000, -0.0009657100000000 ] - [ -0.0007999000000000, 0.0005568600000000, 0.0008648900000000 ] - [ 0.0005971300000000, 0.0004770700000000, 0.0013591700000000 ] - [ -0.0001433300000000, 0.0002021100000000, 0.0004029600000000 ] - [ -0.0002359000000000, -0.0002352300000000, 0.0002474600000000 ] - [ -0.0005097300000000, 0.0011511800000000, -0.0002805000000000 ] - [ -0.0000308700000000, -0.0005380500000000, -0.0003812700000000 ] - [ -0.0011487100000000, 0.0000816600000000, 0.0002358100000000 ] - [ 0.0001873200000000, -0.0003083200000000, 0.0012693700000000 ] - [ 0.0002131100000000, 0.0002154400000000, 0.0001125000000000 ] - [ 0.0003786700000000, -0.0002765400000000, 0.0002327200000000 ] - [ -0.0010010400000000, 0.0001719200000000, -0.0003475600000000 ] - [ 0.0006067500000000, 0.0000593000000000, -0.0000221900000000 ] - [ -0.0006069900000000, -0.0000549500000000, -0.0000468900000000 ] - [ 0.0004864900000000, 0.0005504900000000, -0.0001800100000000 ] - [ 0.0009222000000000, -0.0007634700000000, 0.0005518600000000 ] - [ -0.0006128300000000, 0.0003905500000000, 0.0000742600000000 ] - [ 0.0007806700000000, 0.0003524800000000, 0.0001279200000000 ] - [ -0.0004063000000000, 0.0004066500000000, -0.0007133100000000 ] - [ -0.0009358800000000, -0.0007333400000000, 0.0008884000000000 ] - [ 0.0003006900000000, -0.0004233300000000, 0.0008340900000000 ] - [ -0.0007042700000000, -0.0019642000000000, 0.0005983700000000 ] - [ -0.0001164900000000, -0.0001098800000000, 0.0002551000000000 ] - [ 0.0099369100000000, -0.0003800400000000, -0.0049902700000000 ] - [ -0.0003651700000000, -0.0005512700000000, -0.0006210800000000 ] - [ 0.0009864200000000, -0.0035647600000000, -0.0014713500000000 ] - [ -0.0007507900000000, 0.0008081800000000, 0.0004584900000000 ] - [ -0.0060344800000000, 0.0019789700000000, -0.0003041800000000 ] - [ -0.0001733400000000, -0.0000318400000000, -0.0002399600000000 ] - [ -0.0013723700000000, 0.0034917500000000, 0.0015173600000000 ] - [ 0.0000885700000000, -0.0003099400000000, -0.0000267200000000 ] - [ 0.0017850100000000, 0.0002332500000000, -0.0000589400000000 ] - [ -0.0011991000000000, 0.0001445900000000, -0.0000254700000000 ] - [ -0.0002547800000000, 0.0002695300000000, -0.0016106900000000 ] - [ -0.0034779000000000, -0.0004052300000000, -0.0042489900000000 ] - [ 0.0084644300000000, -0.0006475300000000, 0.0004234900000000 ] - [ -0.0003015200000000, 0.0000358700000000, -0.0003775500000000 ] - [ 0.0070200400000000, -0.0001638200000000, 0.0000085400000000 ] - [ -0.0004213400000000, 0.0001285900000000, -0.0000169600000000 ]- atom: 11 displacement: [ -0.0099997337876960, 0.0000000000000000, -0.0000729669460111 ] forces: - [ -0.0026387000000000, 0.0023123300000000, 0.0025016000000000 ] - [ -0.0001725600000000, 0.0000283200000000, 0.0006585700000000 ] - [ -0.0016817800000000, -0.0004331300000000, 0.0004306100000000 ] - [ 0.0005081400000000, -0.0002909400000000, -0.0002191900000000 ] - [ 0.0000256700000000, 0.0009600500000000, -0.0005448400000000 ] - [ -0.0000295400000000, 0.0001204500000000, -0.0004237400000000 ] - [ 0.0007847500000000, -0.0004331200000000, -0.0001332200000000 ] - [ -0.0002839100000000, -0.0003955500000000, 0.0000710600000000 ] - [ -0.0013136200000000, -0.0005114300000000, 0.0005295000000000 ] - [ -0.0000158900000000, -0.0002333300000000, 0.0005785300000000 ] - [ 0.0479973800000000, 0.0046734100000000, -0.0018544700000000 ] - [ -0.0004418300000000, -0.0003424400000000, -0.0002557000000000 ] - [ -0.0000286200000000, 0.0003456100000000, -0.0004851800000000 ] - [ 0.0005938200000000, 0.0002916500000000, -0.0005425300000000 ] - [ -0.0006644600000000, 0.0060389300000000, -0.0036613400000000 ] - [ 0.0000242600000000, -0.0002944700000000, -0.0005576700000000 ] - [ -0.0004021800000000, 0.0000404900000000, -0.0001914500000000 ] - [ 0.0001643400000000, -0.0004802800000000, -0.0004276900000000 ] - [ -0.0031857100000000, -0.0023044600000000, -0.0006101400000000 ] - [ 0.0000619100000000, 0.0003936400000000, 0.0001688100000000 ] - [ -0.0015581200000000, 0.0001777700000000, -0.0003581300000000 ] - [ 0.0001699800000000, 0.0002245200000000, -0.0003292600000000 ] - [ -0.0001891600000000, 0.0002964800000000, -0.0001535600000000 ] - [ -0.0001960500000000, 0.0008276000000000, 0.0003600200000000 ] - [ -0.0004922000000000, -0.0001834400000000, -0.0000963800000000 ] - [ 0.0001466000000000, 0.0000349300000000, -0.0000651300000000 ] - [ -0.0003453900000000, -0.0002858600000000, 0.0003105200000000 ] - [ 0.0004414800000000, -0.0005034500000000, 0.0002233800000000 ] - [ 0.0000429500000000, -0.0060544600000000, 0.0043893500000000 ] - [ -0.0006077400000000, -0.0001628500000000, 0.0008082800000000 ] - [ -0.0006216700000000, -0.0003444500000000, -0.0002261100000000 ] - [ 0.0001368200000000, -0.0002855400000000, -0.0003142700000000 ] - [ -0.0029297400000000, 0.0028047100000000, -0.0088469600000000 ] - [ -0.0003886900000000, 0.0002880600000000, -0.0010614500000000 ] - [ -0.0006443800000000, 0.0002261400000000, -0.0005068800000000 ] - [ 0.0004747400000000, -0.0002065300000000, -0.0005542200000000 ] - [ 0.0009982100000000, 0.0011111800000000, 0.0013911000000000 ] - [ -0.0002967200000000, -0.0001057000000000, 0.0001182200000000 ] - [ -0.0001100000000000, -0.0003138200000000, 0.0009395000000000 ] - [ 0.0001297000000000, 0.0003513300000000, 0.0003024900000000 ] - [ 0.0000647100000000, 0.0001812600000000, 0.0006595700000000 ] - [ -0.0005330300000000, 0.0002330900000000, 0.0006999700000000 ] - [ -0.0007126500000000, 0.0002232700000000, -0.0008486200000000 ] - [ -0.0007093100000000, 0.0012071000000000, -0.0012558900000000 ] - [ -0.0040910300000000, -0.0109651300000000, 0.0020683200000000 ] - [ -0.0001923000000000, 0.0000312100000000, 0.0000292000000000 ] - [ 0.0048602600000000, -0.0003471000000000, -0.0016497900000000 ] - [ -0.0003256900000000, -0.0003486000000000, 0.0002737300000000 ] - [ -0.0015507800000000, -0.0004551600000000, -0.0006966300000000 ] - [ -0.0000282600000000, 0.0005911200000000, 0.0000568700000000 ] - [ -0.0088388000000000, 0.0073989500000000, 0.0041068700000000 ] - [ -0.0005226600000000, -0.0001578300000000, -0.0000474100000000 ] - [ -0.0073272800000000, -0.0047230600000000, -0.0044012600000000 ] - [ -0.0000835600000000, 0.0001404700000000, -0.0008019000000000 ] - [ 0.0045457400000000, -0.0037253800000000, 0.0020975300000000 ] - [ -0.0001408500000000, 0.0003966600000000, -0.0003208300000000 ] - [ -0.0009255300000000, -0.0000869300000000, 0.0011500000000000 ] - [ -0.0009963800000000, -0.0000876400000000, -0.0000554100000000 ] - [ -0.0008613300000000, 0.0006832300000000, 0.0003633700000000 ] - [ -0.0002520600000000, -0.0003985800000000, -0.0001000300000000 ] - [ 0.0001446900000000, -0.0011030100000000, 0.0006508100000000 ] - [ 0.0006958800000000, 0.0000022800000000, 0.0001916300000000 ] - [ -0.0004267900000000, 0.0003567600000000, -0.0003181500000000 ] - [ 0.0009512300000000, -0.0003678900000000, 0.0002555100000000 ] - [ 0.0007425400000000, 0.0001159800000000, 0.0000816500000000 ] - [ -0.0017228900000000, 0.0003094500000000, 0.0001415000000000 ] - [ 0.0015475300000000, 0.0012747600000000, -0.0001031300000000 ] - [ -0.0003283800000000, 0.0000866700000000, -0.0004283000000000 ] - [ -0.0102573800000000, -0.0014758700000000, -0.0007333200000000 ] - [ 0.0004121800000000, -0.0004374000000000, 0.0009779700000000 ] - [ 0.0027631000000000, 0.0040715600000000, -0.0002238300000000 ] - [ -0.0001142500000000, -0.0004415700000000, 0.0003291600000000 ] - [ 0.0011118000000000, -0.0007177700000000, -0.0007413700000000 ] - [ -0.0001814700000000, -0.0003457900000000, -0.0006068400000000 ] - [ 0.0005557200000000, 0.0004072300000000, 0.0007077400000000 ] - [ -0.0008372300000000, 0.0004813500000000, 0.0002169600000000 ] - [ -0.0002692200000000, -0.0003353000000000, 0.0000613900000000 ] - [ -0.0001760800000000, 0.0000947200000000, 0.0002190100000000 ] - [ 0.0007868700000000, -0.0016036700000000, 0.0002027000000000 ] - [ 0.0003319200000000, 0.0000904700000000, 0.0003105300000000 ] - [ 0.0007416900000000, 0.0000534100000000, 0.0002318400000000 ] - [ -0.0005971700000000, 0.0004277200000000, -0.0007914100000000 ] - [ 0.0001956900000000, -0.0003554500000000, -0.0005739000000000 ] - [ 0.0000346100000000, 0.0001360200000000, -0.0006887800000000 ] - [ 0.0014058900000000, -0.0000237600000000, -0.0001189200000000 ] - [ -0.0001978500000000, 0.0000782300000000, -0.0004281700000000 ] - [ 0.0008854800000000, 0.0004665400000000, -0.0000051200000000 ] - [ -0.0001852100000000, -0.0001025900000000, 0.0001121300000000 ] - [ -0.0012045600000000, 0.0012008200000000, -0.0004673800000000 ] - [ 0.0003224700000000, 0.0000499300000000, -0.0000027500000000 ] - [ -0.0005702000000000, 0.0005854000000000, -0.0017078800000000 ] - [ 0.0006522600000000, 0.0005600300000000, -0.0008577400000000 ] - [ 0.0006858500000000, -0.0002332400000000, 0.0006809100000000 ] - [ -0.0005425800000000, -0.0005362700000000, 0.0007378400000000 ] - [ 0.0004046700000000, 0.0015244700000000, -0.0005394600000000 ] - [ -0.0001721700000000, -0.0003223100000000, -0.0001927700000000 ] - [ -0.0092791300000000, -0.0006748200000000, 0.0029507100000000 ] - [ 0.0005996400000000, -0.0004075900000000, -0.0009545200000000 ] - [ -0.0011932700000000, 0.0045015700000000, 0.0030346600000000 ] - [ 0.0005127500000000, 0.0001468400000000, 0.0011269400000000 ] - [ 0.0055466400000000, -0.0020873400000000, 0.0007782700000000 ] - [ -0.0002442400000000, -0.0001109900000000, 0.0006970800000000 ] - [ 0.0016639800000000, -0.0039246600000000, -0.0015553500000000 ] - [ 0.0001982600000000, -0.0001266100000000, -0.0000389000000000 ] - [ -0.0021937500000000, -0.0000872400000000, 0.0005067200000000 ] - [ 0.0007785400000000, -0.0000074300000000, 0.0004798300000000 ] - [ 0.0006656200000000, -0.0004025200000000, 0.0011437000000000 ] - [ 0.0038725700000000, 0.0002680500000000, 0.0037717600000000 ] - [ -0.0080287200000000, 0.0006832200000000, -0.0009023300000000 ] - [ 0.0007067300000000, 0.0000955500000000, -0.0000860000000000 ] - [ -0.0067437100000000, 0.0006800500000000, -0.0001730800000000 ] - [ 0.0007081800000000, 0.0003087300000000, -0.0000492000000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019821200000000, -0.0002532300000000, 0.0011540800000000 ] - [ 0.0001387100000000, 0.0000896500000000, -0.0000855600000000 ] - [ -0.0000080100000000, -0.0006808400000000, -0.0000321000000000 ] - [ -0.0001635700000000, -0.0013115900000000, -0.0003093000000000 ] - [ -0.0005523500000000, 0.0012535600000000, -0.0001122600000000 ] - [ 0.0000154100000000, 0.0006601000000000, 0.0000505500000000 ] - [ -0.0000805500000000, 0.0017408200000000, -0.0003181700000000 ] - [ 0.0000432700000000, -0.0002421800000000, 0.0000032600000000 ] - [ -0.0000955400000000, 0.0000451800000000, 0.0006479300000000 ] - [ -0.0007361000000000, 0.0000238000000000, 0.0001537600000000 ] - [ -0.0048583500000000, -0.0725190000000000, 0.0132808800000000 ] - [ -0.0000993500000000, -0.0004050100000000, -0.0002523600000000 ] - [ 0.0002650600000000, 0.0005251500000000, -0.0005090900000000 ] - [ 0.0003619700000000, 0.0004814800000000, -0.0007084200000000 ] - [ -0.0058519900000000, 0.0026240800000000, -0.0053512200000000 ] - [ 0.0003813600000000, -0.0003286100000000, -0.0004854500000000 ] - [ -0.0000913000000000, 0.0000088900000000, -0.0001061200000000 ] - [ 0.0004708500000000, 0.0006320900000000, 0.0010265800000000 ] - [ 0.0027743300000000, -0.0004678400000000, 0.0000168900000000 ] - [ 0.0000532900000000, 0.0001686400000000, 0.0002631900000000 ] - [ -0.0004855800000000, -0.0000925600000000, 0.0003281400000000 ] - [ -0.0003492500000000, -0.0000157600000000, 0.0007570500000000 ] - [ 0.0003827400000000, 0.0007401100000000, -0.0006783300000000 ] - [ -0.0001540400000000, 0.0007395400000000, -0.0001155300000000 ] - [ 0.0003500200000000, 0.0001392300000000, 0.0000296700000000 ] - [ -0.0000931700000000, 0.0000395200000000, -0.0000544500000000 ] - [ 0.0001646600000000, -0.0001787700000000, 0.0001935900000000 ] - [ -0.0000590000000000, 0.0010178300000000, 0.0006629300000000 ] - [ 0.0052218500000000, 0.0036548300000000, -0.0062747200000000 ] - [ -0.0003250500000000, -0.0002914900000000, 0.0007378500000000 ] - [ -0.0001042300000000, -0.0001047600000000, -0.0002117200000000 ] - [ -0.0001601000000000, -0.0000162300000000, -0.0003535100000000 ] - [ -0.0018861900000000, -0.0034219100000000, -0.0024994100000000 ] - [ 0.0004353300000000, 0.0001237400000000, -0.0004692800000000 ] - [ 0.0000994200000000, 0.0001111400000000, -0.0005811700000000 ] - [ 0.0005611900000000, 0.0000242100000000, -0.0010994100000000 ] - [ -0.0004959900000000, 0.0003996900000000, 0.0011599600000000 ] - [ 0.0002036700000000, -0.0001175700000000, -0.0000672100000000 ] - [ 0.0007532600000000, 0.0010020100000000, 0.0004850900000000 ] - [ 0.0000963700000000, 0.0004908800000000, 0.0002933300000000 ] - [ -0.0009952500000000, 0.0019672400000000, 0.0009104800000000 ] - [ -0.0002152400000000, 0.0003256700000000, 0.0005372800000000 ] - [ 0.0007591800000000, -0.0001900800000000, 0.0002772500000000 ] - [ -0.0002240900000000, -0.0001941400000000, -0.0001933700000000 ] - [ 0.0111818000000000, 0.0080604400000000, -0.0012961400000000 ] - [ -0.0000156500000000, -0.0000103100000000, 0.0000215500000000 ] - [ 0.0001007500000000, -0.0033524200000000, 0.0001858900000000 ] - [ 0.0000986200000000, -0.0005192800000000, 0.0003269800000000 ] - [ -0.0002201900000000, 0.0004037700000000, 0.0001075000000000 ] - [ -0.0015452200000000, 0.0004232400000000, -0.0014856500000000 ] - [ -0.0050712800000000, 0.0007436600000000, 0.0020340700000000 ] - [ -0.0000951000000000, -0.0006468300000000, -0.0001031900000000 ] - [ 0.0021467500000000, 0.0013627200000000, 0.0015750200000000 ] - [ 0.0002172400000000, -0.0002054900000000, -0.0001429500000000 ] - [ 0.0048233400000000, 0.0092905700000000, 0.0107598300000000 ] - [ 0.0004610100000000, 0.0000413900000000, -0.0000224900000000 ] - [ 0.0008068900000000, 0.0082637200000000, -0.0048984000000000 ] - [ -0.0003786100000000, 0.0001570700000000, 0.0001723600000000 ] - [ -0.0009259900000000, 0.0004240200000000, -0.0002015800000000 ] - [ -0.0004606700000000, 0.0003134200000000, 0.0003092600000000 ] - [ 0.0007987400000000, 0.0012762100000000, -0.0005557200000000 ] - [ 0.0003661200000000, 0.0001249600000000, 0.0001951400000000 ] - [ 0.0005899200000000, -0.0001060400000000, -0.0000994200000000 ] - [ 0.0001723900000000, 0.0005305600000000, 0.0000134000000000 ] - [ -0.0001238600000000, 0.0004972700000000, 0.0001166500000000 ] - [ -0.0000575500000000, 0.0002080400000000, -0.0004988400000000 ] - [ -0.0005436600000000, 0.0007996000000000, -0.0007058200000000 ] - [ 0.0007989700000000, 0.0009670800000000, -0.0001944400000000 ] - [ -0.0002166200000000, 0.0071336500000000, 0.0009895500000000 ] - [ -0.0000507500000000, -0.0002821600000000, 0.0008536100000000 ] - [ -0.0009788900000000, -0.0004910200000000, -0.0005954000000000 ] - [ 0.0000376600000000, -0.0001697600000000, 0.0000613900000000 ] - [ 0.0003736600000000, -0.0009658100000000, -0.0005479900000000 ] - [ 0.0001657400000000, -0.0012303100000000, -0.0009811000000000 ] - [ -0.0006153400000000, 0.0003203700000000, 0.0008341600000000 ] - [ -0.0000567400000000, 0.0000589800000000, 0.0007761600000000 ] - [ 0.0003495000000000, -0.0009916700000000, 0.0002004800000000 ] - [ -0.0003341400000000, -0.0002876000000000, 0.0000303900000000 ] - [ 0.0010142000000000, -0.0002401900000000, 0.0003063700000000 ] - [ -0.0001265300000000, -0.0004982100000000, -0.0006812200000000 ] - [ -0.0002173600000000, -0.0000693400000000, 0.0001431400000000 ] - [ 0.0009391600000000, -0.0028123100000000, 0.0035252300000000 ] - [ 0.0003407100000000, -0.0006287900000000, -0.0003435800000000 ] - [ 0.0001492300000000, -0.0005705100000000, 0.0001851700000000 ] - [ 0.0001974300000000, -0.0000322900000000, -0.0002492300000000 ] - [ 0.0002402500000000, -0.0001332400000000, -0.0000091300000000 ] - [ 0.0001233300000000, -0.0000956700000000, -0.0000472300000000 ] - [ 0.0003555400000000, -0.0003991000000000, 0.0006205700000000 ] - [ -0.0001722100000000, -0.0047094800000000, -0.0036510900000000 ] - [ -0.0002175600000000, 0.0001997100000000, 0.0001035300000000 ] - [ -0.0020189000000000, -0.0036578100000000, -0.0005726900000000 ] - [ 0.0001460100000000, 0.0003293800000000, -0.0008595100000000 ] - [ -0.0004931300000000, -0.0012935500000000, 0.0006453900000000 ] - [ -0.0001439800000000, -0.0010302700000000, 0.0007083700000000 ] - [ -0.0017966900000000, -0.0008188200000000, 0.0010864700000000 ] - [ -0.0001115400000000, -0.0002902800000000, -0.0000810900000000 ] - [ -0.0005683100000000, 0.0067812500000000, 0.0005658100000000 ] - [ -0.0000159900000000, -0.0001016000000000, -0.0009485300000000 ] - [ -0.0039982100000000, 0.0009901500000000, -0.0041457200000000 ] - [ -0.0001393100000000, 0.0007171400000000, 0.0007413100000000 ] - [ 0.0012510200000000, 0.0011549400000000, 0.0005750900000000 ] - [ -0.0002412500000000, 0.0001441400000000, 0.0002220300000000 ] - [ 0.0005272800000000, -0.0002788400000000, -0.0006450000000000 ] - [ -0.0002960700000000, -0.0000424800000000, 0.0004308800000000 ] - [ 0.0004453100000000, -0.0000940600000000, 0.0032816100000000 ] - [ -0.0001440700000000, 0.0000303600000000, -0.0000157700000000 ] - [ 0.0004491200000000, 0.0005471300000000, -0.0000084000000000 ] - [ -0.0004555500000000, -0.0001345000000000, -0.0016125100000000 ] - [ -0.0016562700000000, 0.0221235800000000, -0.0014614200000000 ] - [ 0.0001867000000000, 0.0001365800000000, -0.0002695000000000 ] - [ 0.0010774500000000, 0.0141999300000000, -0.0067952400000000 ] - [ 0.0001058100000000, 0.0002375100000000, -0.0000799300000000 ]- atom: 11 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019803300000000, 0.0010592700000000, -0.0011540300000000 ] - [ -0.0001395800000000, 0.0007247400000000, 0.0000864500000000 ] - [ 0.0000080700000000, -0.0001256600000000, 0.0000327900000000 ] - [ 0.0001630100000000, 0.0005021100000000, 0.0003091600000000 ] - [ 0.0005535100000000, -0.0004339300000000, 0.0001147300000000 ] - [ -0.0000142900000000, 0.0001578000000000, -0.0000509900000000 ] - [ 0.0000795600000000, -0.0025461400000000, 0.0003146900000000 ] - [ -0.0000435600000000, -0.0005634700000000, -0.0000045300000000 ] - [ -0.0005092800000000, -0.0005019900000000, 0.0005402800000000 ] - [ 0.0001332000000000, -0.0004746400000000, 0.0010320200000000 ] - [ 0.0049235800000000, 0.0699449900000000, -0.0147181300000000 ] - [ -0.0001420100000000, -0.0002328200000000, -0.0002917900000000 ] - [ 0.0003336800000000, -0.0000619100000000, -0.0006814700000000 ] - [ 0.0002491700000000, -0.0000088200000000, -0.0004769900000000 ] - [ 0.0064023200000000, -0.0030634400000000, 0.0041133500000000 ] - [ 0.0002341900000000, -0.0001245500000000, -0.0006997800000000 ] - [ 0.0000882900000000, 0.0000002200000000, 0.0001051800000000 ] - [ -0.0004742500000000, -0.0006175800000000, -0.0010228800000000 ] - [ -0.0025238000000000, 0.0011119600000000, 0.0005196800000000 ] - [ 0.0001929400000000, 0.0004849900000000, 0.0002788700000000 ] - [ -0.0001224800000000, 0.0005539600000000, 0.0008552000000000 ] - [ -0.0002569300000000, 0.0004788700000000, 0.0004305900000000 ] - [ -0.0006312300000000, -0.0000810300000000, 0.0001324900000000 ] - [ -0.0000912300000000, -0.0000816300000000, -0.0004279100000000 ] - [ -0.0003471200000000, -0.0001354400000000, -0.0000254800000000 ] - [ 0.0000899600000000, -0.0000300800000000, 0.0000489100000000 ] - [ 0.0000855900000000, -0.0004678500000000, 0.0003504300000000 ] - [ 0.0003021400000000, -0.0016659200000000, -0.0001146600000000 ] - [ -0.0057667800000000, -0.0040838400000000, 0.0073850400000000 ] - [ -0.0002843500000000, -0.0001623100000000, 0.0004487200000000 ] - [ -0.0001345300000000, -0.0005470400000000, -0.0003232000000000 ] - [ -0.0000870100000000, -0.0006246600000000, -0.0001981900000000 ] - [ 0.0024544400000000, 0.0039043300000000, 0.0012702800000000 ] - [ 0.0001721200000000, 0.0003387400000000, -0.0007181000000000 ] - [ 0.0005003200000000, -0.0005557600000000, -0.0006040200000000 ] - [ 0.0000494200000000, -0.0004831200000000, -0.0000874400000000 ] - [ 0.0005021100000000, -0.0003888900000000, -0.0011666100000000 ] - [ -0.0002048100000000, 0.0001230900000000, 0.0000658200000000 ] - [ -0.0005139700000000, -0.0003510500000000, 0.0000599600000000 ] - [ 0.0001462900000000, 0.0001720900000000, 0.0002500400000000 ] - [ 0.0003891300000000, -0.0015056000000000, 0.0002735900000000 ] - [ -0.0003938400000000, 0.0001418900000000, 0.0006514000000000 ] - [ -0.0009990700000000, 0.0008455000000000, -0.0008195000000000 ] - [ -0.0000197900000000, 0.0008424100000000, -0.0003578400000000 ] - [ -0.0113544500000000, -0.0081167100000000, 0.0013388900000000 ] - [ 0.0000123000000000, 0.0000112700000000, -0.0000217700000000 ] - [ 0.0001478000000000, 0.0027049000000000, 0.0004060800000000 ] - [ 0.0001484000000000, -0.0001243900000000, 0.0002159500000000 ] - [ -0.0005868400000000, -0.0001731000000000, -0.0000387300000000 ] - [ 0.0007279000000000, -0.0002152100000000, 0.0015598400000000 ] - [ 0.0042591000000000, -0.0008873000000000, -0.0019711100000000 ] - [ -0.0007205700000000, 0.0004524100000000, 0.0001816700000000 ] - [ -0.0013178300000000, -0.0015254700000000, -0.0016363900000000 ] - [ 0.0005906700000000, -0.0000153900000000, 0.0000788700000000 ] - [ -0.0039980600000000, -0.0089521200000000, -0.0107797200000000 ] - [ 0.0003474000000000, 0.0001684700000000, -0.0000593400000000 ] - [ -0.0016013200000000, -0.0080389600000000, 0.0050402500000000 ] - [ -0.0004402100000000, 0.0000549500000000, -0.0001099600000000 ] - [ 0.0001119700000000, -0.0006067700000000, 0.0002847900000000 ] - [ -0.0003665900000000, -0.0005040400000000, -0.0002408200000000 ] - [ 0.0000092400000000, -0.0014789400000000, 0.0004791100000000 ] - [ 0.0004521400000000, -0.0003307200000000, -0.0002580700000000 ] - [ 0.0002343900000000, 0.0003184100000000, 0.0000335300000000 ] - [ 0.0006333700000000, -0.0003126500000000, -0.0000888900000000 ] - [ -0.0001778100000000, -0.0000759000000000, -0.0000695700000000 ] - [ -0.0002337700000000, 0.0001893900000000, 0.0005301600000000 ] - [ 0.0008701700000000, 0.0002193300000000, -0.0008162200000000 ] - [ -0.0004690000000000, 0.0000515200000000, -0.0013142500000000 ] - [ -0.0000787300000000, -0.0081439400000000, 0.0005858100000000 ] - [ -0.0002609600000000, -0.0007026100000000, 0.0006854600000000 ] - [ 0.0006609300000000, 0.0000582600000000, 0.0006386400000000 ] - [ -0.0003170000000000, -0.0002138800000000, -0.0000241400000000 ] - [ -0.0000560000000000, -0.0000280400000000, -0.0009976600000000 ] - [ 0.0001620400000000, 0.0002071400000000, -0.0005529500000000 ] - [ 0.0002954700000000, 0.0006975300000000, 0.0006997300000000 ] - [ -0.0002664300000000, 0.0009455500000000, 0.0007609500000000 ] - [ -0.0007728100000000, 0.0008425500000000, 0.0002415700000000 ] - [ -0.0001017400000000, 0.0001234900000000, 0.0004194700000000 ] - [ -0.0007094000000000, -0.0001894500000000, -0.0003662400000000 ] - [ 0.0004439200000000, 0.0000790000000000, 0.0006334400000000 ] - [ -0.0001989300000000, 0.0002290100000000, 0.0003100400000000 ] - [ -0.0013853100000000, 0.0029611700000000, -0.0030842600000000 ] - [ 0.0000982100000000, 0.0004751700000000, -0.0000989800000000 ] - [ 0.0002738100000000, 0.0004132800000000, -0.0006268600000000 ] - [ 0.0002347600000000, 0.0002111900000000, -0.0002058400000000 ] - [ 0.0001820900000000, 0.0002987200000000, -0.0004234000000000 ] - [ 0.0001642100000000, 0.0004743400000000, 0.0000269500000000 ] - [ -0.0000301500000000, 0.0008177900000000, -0.0006465700000000 ] - [ -0.0001361300000000, 0.0051020400000000, 0.0037009300000000 ] - [ -0.0000803600000000, 0.0002193300000000, -0.0000561400000000 ] - [ 0.0023382100000000, 0.0046680800000000, -0.0009776100000000 ] - [ 0.0001835700000000, 0.0006955000000000, -0.0006659400000000 ] - [ 0.0001617900000000, 0.0002826400000000, 0.0008789800000000 ] - [ -0.0001800400000000, 0.0000288700000000, 0.0008141100000000 ] - [ 0.0014719600000000, 0.0004224900000000, -0.0010576100000000 ] - [ -0.0001874800000000, -0.0000978300000000, 0.0001102300000000 ] - [ 0.0008847300000000, -0.0077601700000000, -0.0020594600000000 ] - [ 0.0003386400000000, -0.0009055900000000, -0.0005792100000000 ] - [ 0.0036547300000000, 0.0000466700000000, 0.0056595300000000 ] - [ -0.0001801600000000, 0.0002918300000000, 0.0008051700000000 ] - [ -0.0016594400000000, -0.0013327800000000, -0.0001362300000000 ] - [ -0.0001975500000000, -0.0003106500000000, 0.0002142100000000 ] - [ -0.0002386500000000, -0.0001400200000000, 0.0006019800000000 ] - [ 0.0006052800000000, -0.0003653000000000, -0.0004717000000000 ] - [ -0.0008688200000000, 0.0002754900000000, -0.0028207800000000 ] - [ -0.0003018400000000, 0.0001386500000000, 0.0004524100000000 ] - [ -0.0000192100000000, -0.0006976800000000, -0.0004303800000000 ] - [ 0.0008602200000000, -0.0000109900000000, 0.0011459600000000 ] - [ 0.0020157600000000, -0.0202722800000000, 0.0011714400000000 ] - [ 0.0002426700000000, 0.0000220400000000, -0.0001726700000000 ] - [ -0.0008605800000000, -0.0143175400000000, 0.0073866500000000 ] - [ 0.0002028200000000, 0.0001801700000000, 0.0000405600000000 ]- atom: 11 displacement: [ -0.0067650466215991, 0.0000000000000000, 0.0073643834913447 ] forces: - [ -0.0035075200000000, 0.0024213900000000, 0.0017349800000000 ] - [ -0.0005034500000000, -0.0001551400000000, 0.0011719500000000 ] - [ -0.0011223200000000, -0.0005105900000000, 0.0000599500000000 ] - [ 0.0002904700000000, -0.0002298600000000, 0.0012941700000000 ] - [ 0.0006763600000000, 0.0006291400000000, -0.0007657200000000 ] - [ 0.0000205600000000, 0.0003525800000000, 0.0000447200000000 ] - [ 0.0006435800000000, -0.0004266700000000, -0.0007927900000000 ] - [ -0.0002434300000000, -0.0003932900000000, 0.0002326900000000 ] - [ -0.0007674500000000, -0.0002522200000000, 0.0004582100000000 ] - [ 0.0001851100000000, -0.0003411200000000, 0.0011693800000000 ] - [ 0.0336468000000000, 0.0136710000000000, -0.0434947800000000 ] - [ -0.0003537000000000, -0.0003189500000000, -0.0000242800000000 ] - [ -0.0000388100000000, 0.0003691300000000, -0.0006304600000000 ] - [ 0.0004008500000000, 0.0002108000000000, -0.0003962400000000 ] - [ 0.0018909300000000, 0.0004173500000000, -0.0030972200000000 ] - [ 0.0001853900000000, -0.0002767800000000, -0.0003281800000000 ] - [ -0.0002075400000000, -0.0000260500000000, -0.0001008700000000 ] - [ 0.0002786300000000, 0.0001379100000000, 0.0002622100000000 ] - [ -0.0014636500000000, -0.0016505400000000, -0.0017160100000000 ] - [ 0.0001564300000000, 0.0003635800000000, 0.0005550300000000 ] - [ -0.0010697400000000, 0.0001214100000000, -0.0004004500000000 ] - [ 0.0001650300000000, 0.0002449500000000, 0.0006749100000000 ] - [ -0.0006408100000000, 0.0001898500000000, 0.0000779400000000 ] - [ -0.0002637200000000, 0.0009648200000000, 0.0004256300000000 ] - [ -0.0003074800000000, -0.0000925900000000, -0.0004152500000000 ] - [ 0.0001965600000000, -0.0000376800000000, 0.0003725600000000 ] - [ -0.0002191200000000, -0.0002399100000000, 0.0003011000000000 ] - [ 0.0003732600000000, -0.0007357900000000, 0.0006378100000000 ] - [ -0.0026150800000000, -0.0090861000000000, 0.0038959100000000 ] - [ -0.0006107800000000, -0.0001797600000000, 0.0009520700000000 ] - [ -0.0004880900000000, -0.0002964800000000, -0.0004719600000000 ] - [ 0.0000770100000000, -0.0003546300000000, 0.0001172600000000 ] - [ 0.0041585200000000, 0.0003377600000000, -0.0027247600000000 ] - [ 0.0000125700000000, 0.0002434700000000, -0.0005603500000000 ] - [ -0.0006087400000000, 0.0002136300000000, -0.0007846600000000 ] - [ 0.0002529800000000, -0.0003256000000000, 0.0000811400000000 ] - [ 0.0002949200000000, 0.0019462100000000, 0.0022147300000000 ] - [ -0.0004264700000000, -0.0001017000000000, 0.0001191700000000 ] - [ -0.0005223000000000, 0.0000499500000000, -0.0000279600000000 ] - [ 0.0001035100000000, 0.0003597400000000, 0.0006092600000000 ] - [ -0.0003587000000000, -0.0000894300000000, 0.0004607800000000 ] - [ -0.0004829600000000, 0.0002388700000000, 0.0008241800000000 ] - [ 0.0001965000000000, 0.0001949000000000, -0.0003087300000000 ] - [ -0.0000945500000000, 0.0005123100000000, -0.0005800800000000 ] - [ -0.0041424000000000, -0.0081991500000000, -0.0028066900000000 ] - [ -0.0001055500000000, 0.0000135500000000, 0.0003010200000000 ] - [ 0.0046787300000000, -0.0002603300000000, 0.0072582000000000 ] - [ -0.0001811700000000, -0.0003805700000000, 0.0003122300000000 ] - [ -0.0011700500000000, -0.0000805200000000, -0.0005468000000000 ] - [ 0.0007877700000000, -0.0001323500000000, 0.0017787600000000 ] - [ -0.0122475800000000, 0.0087641600000000, -0.0023071000000000 ] - [ -0.0004176200000000, 0.0002949500000000, 0.0006424400000000 ] - [ -0.0018492600000000, -0.0005963700000000, -0.0004864600000000 ] - [ 0.0005221100000000, -0.0001516000000000, 0.0002608300000000 ] - [ 0.0016046100000000, 0.0027425800000000, 0.0006326800000000 ] - [ 0.0001946000000000, 0.0002735300000000, 0.0000736200000000 ] - [ -0.0022160300000000, -0.0052007600000000, 0.0048877300000000 ] - [ -0.0007928700000000, -0.0000718300000000, 0.0002365900000000 ] - [ -0.0009529600000000, -0.0000348900000000, -0.0006523000000000 ] - [ -0.0000006600000000, -0.0000688100000000, 0.0006680800000000 ] - [ 0.0000446900000000, -0.0008447700000000, 0.0003433900000000 ] - [ 0.0006449500000000, -0.0001987100000000, 0.0004888900000000 ] - [ -0.0003849600000000, 0.0002685300000000, -0.0008111400000000 ] - [ 0.0008883500000000, 0.0009199800000000, 0.0013651000000000 ] - [ 0.0005105800000000, 0.0002296200000000, 0.0003188900000000 ] - [ -0.0012886600000000, -0.0007264900000000, -0.0016509800000000 ] - [ 0.0007114400000000, 0.0010976300000000, 0.0000389600000000 ] - [ -0.0006223800000000, 0.0002190100000000, -0.0014878600000000 ] - [ -0.0058305600000000, -0.0005426500000000, 0.0057872200000000 ] - [ -0.0000299900000000, -0.0005719000000000, 0.0003971400000000 ] - [ 0.0007596800000000, 0.0001406800000000, 0.0006662600000000 ] - [ -0.0002567000000000, -0.0001592100000000, -0.0002875300000000 ] - [ 0.0008034300000000, -0.0006381800000000, -0.0004708300000000 ] - [ -0.0003581400000000, -0.0003260800000000, -0.0012223100000000 ] - [ 0.0007680900000000, 0.0003773100000000, 0.0009994300000000 ] - [ -0.0006257500000000, 0.0000149300000000, -0.0000993900000000 ] - [ 0.0001341500000000, -0.0001292700000000, 0.0009503800000000 ] - [ -0.0003247100000000, -0.0000227000000000, -0.0004644600000000 ] - [ 0.0002473900000000, -0.0003852900000000, 0.0006173600000000 ] - [ -0.0000323200000000, -0.0002420600000000, -0.0004401600000000 ] - [ 0.0004250100000000, -0.0000071400000000, 0.0000922700000000 ] - [ -0.0008852100000000, 0.0019367800000000, -0.0031277400000000 ] - [ 0.0004008800000000, -0.0001622400000000, -0.0007934900000000 ] - [ 0.0002464900000000, 0.0000737400000000, -0.0005077300000000 ] - [ 0.0010557100000000, -0.0000477600000000, 0.0004197300000000 ] - [ -0.0003261000000000, -0.0002248700000000, -0.0016765400000000 ] - [ 0.0006499600000000, 0.0002266100000000, 0.0001963200000000 ] - [ -0.0001651200000000, 0.0007253600000000, -0.0008403200000000 ] - [ -0.0000988600000000, 0.0003565300000000, 0.0000470900000000 ] - [ 0.0001629900000000, 0.0000960300000000, -0.0001443500000000 ] - [ 0.0022512200000000, 0.0035619400000000, -0.0008537600000000 ] - [ 0.0005382300000000, 0.0004612500000000, -0.0011469700000000 ] - [ 0.0006364700000000, -0.0002955000000000, 0.0009669900000000 ] - [ -0.0003868300000000, -0.0003971000000000, 0.0001977500000000 ] - [ 0.0004098600000000, 0.0015298100000000, 0.0002693500000000 ] - [ -0.0000793700000000, -0.0001602700000000, -0.0005727200000000 ] - [ -0.0063939700000000, -0.0012527900000000, 0.0101984400000000 ] - [ 0.0005383900000000, -0.0004834100000000, -0.0012034100000000 ] - [ -0.0023949200000000, 0.0000138200000000, 0.0015889100000000 ] - [ 0.0000847900000000, 0.0004095700000000, 0.0007327700000000 ] - [ 0.0041990000000000, -0.0013747400000000, 0.0048062800000000 ] - [ -0.0003203700000000, -0.0002244600000000, -0.0002487100000000 ] - [ 0.0028611000000000, -0.0052430400000000, -0.0006688200000000 ] - [ 0.0005442800000000, -0.0003260900000000, -0.0006315700000000 ] - [ -0.0023299300000000, 0.0018159800000000, -0.0014857000000000 ] - [ 0.0006222100000000, -0.0000795200000000, 0.0002810700000000 ] - [ -0.0004597600000000, 0.0000092100000000, 0.0001141800000000 ] - [ 0.0016150200000000, -0.0001813400000000, 0.0009063000000000 ] - [ -0.0053219000000000, 0.0024748300000000, 0.0053145600000000 ] - [ 0.0005685200000000, 0.0000945200000000, -0.0005320800000000 ] - [ -0.0059614300000000, -0.0070886500000000, 0.0122195100000000 ] - [ 0.0005538700000000, 0.0003011500000000, -0.0003358100000000 ]- atom: 11 displacement: [ 0.0067650466215991, 0.0000000000000000, -0.0073643834913447 ] forces: - [ 0.0034675500000000, -0.0015815400000000, -0.0017176700000000 ] - [ 0.0005035100000000, 0.0009692600000000, -0.0011748300000000 ] - [ 0.0011248500000000, -0.0003036100000000, -0.0000612800000000 ] - [ -0.0002888700000000, -0.0005863300000000, -0.0012923400000000 ] - [ -0.0006799100000000, 0.0001839100000000, 0.0007687900000000 ] - [ -0.0000198700000000, 0.0004615100000000, -0.0000434500000000 ] - [ -0.0006462100000000, -0.0003877400000000, 0.0007960100000000 ] - [ 0.0002414500000000, -0.0004200200000000, -0.0002328500000000 ] - [ 0.0001580100000000, -0.0002152200000000, 0.0007325000000000 ] - [ -0.0007905500000000, -0.0001167900000000, 0.0000142200000000 ] - [ -0.0348710900000000, -0.0135657500000000, 0.0437295400000000 ] - [ 0.0001111400000000, -0.0003209500000000, -0.0005224100000000 ] - [ 0.0006406200000000, 0.0000936700000000, -0.0005609700000000 ] - [ 0.0002154300000000, 0.0002613800000000, -0.0007901700000000 ] - [ -0.0012436000000000, -0.0009160300000000, 0.0019262100000000 ] - [ 0.0004334000000000, -0.0001859100000000, -0.0008569400000000 ] - [ 0.0002050400000000, 0.0000300900000000, 0.0001020600000000 ] - [ -0.0002859400000000, -0.0001340100000000, -0.0002656800000000 ] - [ 0.0017057700000000, 0.0023076700000000, 0.0022712400000000 ] - [ 0.0000893000000000, 0.0002821000000000, -0.0000110400000000 ] - [ 0.0004596300000000, 0.0003385800000000, 0.0015876500000000 ] - [ -0.0007760400000000, 0.0002133000000000, 0.0005091900000000 ] - [ 0.0003953300000000, 0.0004611700000000, -0.0006272300000000 ] - [ 0.0000183700000000, -0.0003174000000000, -0.0009712800000000 ] - [ 0.0003082800000000, 0.0000918000000000, 0.0004199700000000 ] - [ -0.0001995400000000, 0.0000411200000000, -0.0003773000000000 ] - [ 0.0004677500000000, -0.0004108800000000, 0.0002449800000000 ] - [ -0.0001301900000000, 0.0000818400000000, -0.0000907700000000 ] - [ 0.0020194800000000, 0.0087212100000000, -0.0027365200000000 ] - [ -0.0000049000000000, -0.0002823700000000, 0.0002386000000000 ] - [ 0.0002501900000000, -0.0003575800000000, -0.0000658700000000 ] - [ -0.0003229300000000, -0.0002917800000000, -0.0006698600000000 ] - [ -0.0035932100000000, 0.0001363700000000, 0.0014898400000000 ] - [ 0.0006011500000000, 0.0002176400000000, -0.0006278800000000 ] - [ 0.0012124000000000, -0.0006690000000000, -0.0003999900000000 ] - [ 0.0003620400000000, -0.0001440100000000, -0.0012685400000000 ] - [ -0.0002873800000000, -0.0019537200000000, -0.0022246100000000 ] - [ 0.0004240700000000, 0.0000994100000000, -0.0001190200000000 ] - [ 0.0007642900000000, 0.0005948200000000, 0.0005734900000000 ] - [ 0.0001377800000000, 0.0002932100000000, -0.0000620500000000 ] - [ -0.0002463400000000, 0.0005493200000000, 0.0007215400000000 ] - [ -0.0001322100000000, 0.0002271200000000, 0.0003659800000000 ] - [ -0.0004454400000000, 0.0004559600000000, -0.0002381900000000 ] - [ -0.0001463600000000, 0.0001297500000000, 0.0000331200000000 ] - [ 0.0041661800000000, 0.0081446400000000, 0.0027499400000000 ] - [ 0.0001003600000000, -0.0000194500000000, -0.0003011500000000 ] - [ -0.0044903200000000, -0.0003900300000000, -0.0067705200000000 ] - [ 0.0004250600000000, -0.0002654800000000, 0.0002337800000000 ] - [ 0.0003569900000000, 0.0003077400000000, 0.0006085000000000 ] - [ -0.0016036900000000, 0.0003340000000000, -0.0017056500000000 ] - [ 0.0115283400000000, -0.0090155500000000, 0.0023213900000000 ] - [ -0.0003965100000000, -0.0004969900000000, -0.0005605700000000 ] - [ 0.0026888500000000, 0.0004093700000000, 0.0004315100000000 ] - [ 0.0002837700000000, -0.0000764600000000, -0.0003254400000000 ] - [ -0.0007806900000000, -0.0025524700000000, -0.0007378700000000 ] - [ 0.0006137400000000, -0.0000658500000000, -0.0001500700000000 ] - [ 0.0014251500000000, 0.0054029500000000, -0.0047943700000000 ] - [ -0.0000279200000000, 0.0002740700000000, -0.0001731500000000 ] - [ 0.0001389000000000, -0.0001590400000000, 0.0007291000000000 ] - [ -0.0008303200000000, -0.0001273300000000, -0.0006027500000000 ] - [ 0.0007629900000000, 0.0006361800000000, -0.0004187700000000 ] - [ 0.0001763900000000, -0.0000120300000000, -0.0005486000000000 ] - [ 0.0012096800000000, -0.0000655400000000, 0.0007432500000000 ] - [ -0.0000813100000000, -0.0007119300000000, -0.0014405400000000 ] - [ -0.0008137700000000, 0.0001855400000000, -0.0002770200000000 ] - [ 0.0010062800000000, 0.0011173000000000, 0.0016861700000000 ] - [ -0.0003784100000000, -0.0000897700000000, -0.0015584800000000 ] - [ 0.0009521600000000, 0.0007936900000000, -0.0000200000000000 ] - [ 0.0055179900000000, -0.0004751600000000, -0.0042346800000000 ] - [ -0.0002800700000000, -0.0004160300000000, 0.0011432900000000 ] - [ -0.0010900500000000, -0.0005693200000000, -0.0006275600000000 ] - [ -0.0000186300000000, -0.0002238600000000, 0.0003235800000000 ] - [ -0.0004872900000000, -0.0003580700000000, -0.0010749300000000 ] - [ 0.0006874900000000, -0.0006999400000000, -0.0003078500000000 ] - [ -0.0010908200000000, 0.0006335400000000, 0.0005338300000000 ] - [ 0.0003012000000000, 0.0009847700000000, 0.0016353000000000 ] - [ -0.0005606100000000, -0.0000249400000000, -0.0004971900000000 ] - [ -0.0001110600000000, -0.0001449400000000, 0.0009201400000000 ] - [ 0.0000460100000000, -0.0000405400000000, -0.0006710700000000 ] - [ 0.0003535600000000, -0.0001777400000000, 0.0004017400000000 ] - [ -0.0008430300000000, 0.0001609700000000, 0.0003636300000000 ] - [ 0.0004417600000000, -0.0017904000000000, 0.0035755500000000 ] - [ 0.0000330900000000, -0.0000012000000000, 0.0003488100000000 ] - [ 0.0001737400000000, -0.0002359900000000, 0.0000587300000000 ] - [ -0.0006268500000000, 0.0002243500000000, -0.0008736400000000 ] - [ 0.0007453300000000, 0.0003873500000000, 0.0012449600000000 ] - [ -0.0003623400000000, 0.0001375100000000, -0.0002075200000000 ] - [ 0.0004891500000000, -0.0003179900000000, 0.0008196200000000 ] - [ -0.0002152400000000, 0.0000588800000000, 0.0000059700000000 ] - [ -0.0004603500000000, 0.0003091300000000, 0.0001844700000000 ] - [ -0.0019371700000000, -0.0025597500000000, -0.0006817000000000 ] - [ -0.0002088800000000, 0.0005584800000000, -0.0003791800000000 ] - [ -0.0009723000000000, -0.0007196700000000, 0.0005551300000000 ] - [ 0.0000578100000000, -0.0006083600000000, 0.0013239000000000 ] - [ -0.0007314600000000, -0.0019374100000000, -0.0002515400000000 ] - [ -0.0002195100000000, -0.0002269200000000, 0.0005930900000000 ] - [ 0.0076644200000000, 0.0000555500000000, -0.0127394000000000 ] - [ -0.0002163300000000, -0.0005246900000000, -0.0003261600000000 ] - [ 0.0020843600000000, 0.0010106700000000, -0.0000218700000000 ] - [ -0.0004077100000000, 0.0005893600000000, 0.0008122000000000 ] - [ -0.0046467900000000, 0.0012161600000000, -0.0043982700000000 ] - [ -0.0001228600000000, 0.0000509000000000, 0.0006835000000000 ] - [ -0.0025888900000000, 0.0048480000000000, 0.0006481100000000 ] - [ -0.0002373200000000, -0.0000789800000000, 0.0005958400000000 ] - [ 0.0019212700000000, -0.0016557100000000, 0.0019397600000000 ] - [ -0.0010600800000000, 0.0002385600000000, 0.0001607000000000 ] - [ 0.0008918100000000, -0.0001657900000000, -0.0005584000000000 ] - [ -0.0012142500000000, 0.0000325600000000, -0.0013791600000000 ] - [ 0.0057955200000000, -0.0023840200000000, -0.0057991000000000 ] - [ -0.0001444500000000, 0.0000554400000000, 0.0000820100000000 ] - [ 0.0062580400000000, 0.0070356000000000, -0.0118575400000000 ] - [ -0.0002463400000000, 0.0001105300000000, 0.0002979700000000 ]- atom: 17 displacement: [ 0.0099997337876960, 0.0000000000000000, 0.0000729669460111 ] forces: - [ -0.0001958900000000, 0.0000174600000000, 0.0009263600000000 ] - [ 0.0011422300000000, 0.0007853400000000, 0.0000489400000000 ] - [ -0.0005430600000000, 0.0011656600000000, -0.0009008000000000 ] - [ 0.0002171400000000, -0.0005029600000000, -0.0001698300000000 ] - [ 0.0002172100000000, 0.0002956700000000, -0.0001676500000000 ] - [ -0.0005531000000000, 0.0019600000000000, -0.0008993100000000 ] - [ 0.0011397700000000, -0.0000088100000000, 0.0000532400000000 ] - [ -0.0001953600000000, -0.0007797300000000, 0.0009298600000000 ] - [ -0.0009762500000000, 0.0001928400000000, 0.0004956700000000 ] - [ -0.0000424100000000, -0.0002577600000000, 0.0005818600000000 ] - [ 0.0002809300000000, -0.0004251600000000, -0.0001690600000000 ] - [ -0.0002918600000000, 0.0001394900000000, -0.0000172100000000 ] - [ -0.0003208200000000, 0.0003488400000000, -0.0000277200000000 ] - [ 0.0011262300000000, 0.0003079300000000, -0.0004951400000000 ] - [ 0.0020712200000000, -0.0009517200000000, 0.0001409700000000 ] - [ 0.0006810500000000, -0.0001348300000000, -0.0001033200000000 ] - [ -0.0499557500000000, 0.0127110900000000, -0.0266608400000000 ] - [ 0.0002360800000000, 0.0000175400000000, 0.0000606800000000 ] - [ 0.0004195100000000, 0.0005364200000000, -0.0000390100000000 ] - [ -0.0008903300000000, -0.0001529000000000, -0.0002492700000000 ] - [ -0.0002637300000000, 0.0003047500000000, 0.0005132600000000 ] - [ -0.0003662500000000, -0.0002148600000000, 0.0003887000000000 ] - [ -0.0002726500000000, 0.0004273800000000, -0.0001262400000000 ] - [ 0.0003715900000000, -0.0000127400000000, -0.0002347700000000 ] - [ 0.0002547400000000, 0.0000649600000000, -0.0011035600000000 ] - [ 0.0002532000000000, 0.0000664700000000, -0.0011147700000000 ] - [ 0.0042268900000000, -0.0115329700000000, -0.0016473600000000 ] - [ 0.0003148300000000, -0.0003226500000000, 0.0003018000000000 ] - [ 0.0005472100000000, -0.0001440700000000, 0.0007163700000000 ] - [ -0.0009022200000000, -0.0001081400000000, 0.0011885900000000 ] - [ -0.0011240200000000, -0.0008250300000000, -0.0007709700000000 ] - [ 0.0001760300000000, -0.0001296400000000, -0.0005662200000000 ] - [ 0.0005410000000000, 0.0002005000000000, -0.0006354900000000 ] - [ -0.0004016900000000, 0.0006489600000000, -0.0007120200000000 ] - [ 0.0002293400000000, -0.0006677100000000, -0.0008197700000000 ] - [ 0.0003228400000000, -0.0001516400000000, -0.0006975300000000 ] - [ 0.0003512900000000, -0.0000070800000000, 0.0000195300000000 ] - [ -0.0001932400000000, -0.0000263700000000, 0.0000930000000000 ] - [ -0.0000476400000000, 0.0008126700000000, 0.0004934900000000 ] - [ 0.0005254300000000, 0.0002446000000000, 0.0003480400000000 ] - [ 0.0001035500000000, 0.0003177700000000, 0.0011050800000000 ] - [ 0.0014820000000000, -0.0004925400000000, 0.0013381300000000 ] - [ 0.0000645400000000, 0.0003498800000000, -0.0002210100000000 ] - [ 0.0039671300000000, -0.0109857800000000, -0.0021637400000000 ] - [ 0.0001084700000000, -0.0000742600000000, 0.0001755500000000 ] - [ 0.0001090300000000, -0.0000744300000000, 0.0001748900000000 ] - [ 0.0006159900000000, -0.0006834800000000, 0.0002952800000000 ] - [ -0.0000275800000000, -0.0002440100000000, 0.0003974700000000 ] - [ -0.0005706200000000, -0.0000288500000000, 0.0000450000000000 ] - [ 0.0017225800000000, 0.0006842500000000, 0.0002168400000000 ] - [ 0.0000730900000000, -0.0004702400000000, 0.0001179800000000 ] - [ -0.0007972300000000, 0.0000269400000000, -0.0002263800000000 ] - [ 0.0000704300000000, -0.0007872100000000, -0.0001023300000000 ] - [ 0.0006780500000000, -0.0000601800000000, 0.0002344900000000 ] - [ 0.0010137300000000, 0.0001132500000000, 0.0004906600000000 ] - [ -0.0003870800000000, 0.0120443400000000, 0.0137824700000000 ] - [ -0.0000659600000000, 0.0002417400000000, 0.0003247900000000 ] - [ -0.0006705700000000, -0.0004849400000000, -0.0000122000000000 ] - [ -0.0012031000000000, 0.0117530400000000, 0.0139402300000000 ] - [ 0.0002713900000000, -0.0001876800000000, 0.0005801700000000 ] - [ 0.0024410200000000, 0.0003798200000000, 0.0001140400000000 ] - [ 0.0001657700000000, -0.0003327700000000, -0.0000513800000000 ] - [ -0.0000532700000000, 0.0003257300000000, -0.0003181100000000 ] - [ 0.0008101200000000, -0.0001699500000000, 0.0000192200000000 ] - [ 0.0001227600000000, 0.0000889200000000, 0.0001017300000000 ] - [ -0.0005718000000000, 0.0005781200000000, 0.0001664800000000 ] - [ 0.0000911600000000, 0.0004976100000000, -0.0004587700000000 ] - [ -0.0015370800000000, 0.0014767100000000, 0.0005040800000000 ] - [ -0.0005343600000000, 0.0004248900000000, 0.0007708300000000 ] - [ -0.0003347000000000, -0.0007627300000000, 0.0004428200000000 ] - [ 0.0002519400000000, -0.0001606000000000, -0.0002032300000000 ] - [ -0.0004414500000000, -0.0002124000000000, -0.0000378400000000 ] - [ 0.0096650800000000, -0.0026751000000000, 0.0002388000000000 ] - [ -0.0005139400000000, -0.0003517000000000, -0.0009728000000000 ] - [ 0.0005075200000000, 0.0002354100000000, 0.0006159700000000 ] - [ -0.0008433700000000, 0.0006584700000000, 0.0007488500000000 ] - [ -0.0005938200000000, -0.0030350400000000, -0.0025822200000000 ] - [ -0.0011446200000000, -0.0000617400000000, -0.0003197400000000 ] - [ 0.0129259200000000, -0.0049346600000000, 0.0020072800000000 ] - [ -0.0002397400000000, -0.0002492400000000, -0.0002768200000000 ] - [ 0.0004760800000000, 0.0007528800000000, 0.0004891700000000 ] - [ -0.0005101800000000, 0.0001038300000000, 0.0000771800000000 ] - [ 0.0005305500000000, -0.0001681400000000, -0.0006153100000000 ] - [ -0.0014034900000000, 0.0001895900000000, -0.0003870000000000 ] - [ 0.0008014400000000, -0.0002077200000000, 0.0000327000000000 ] - [ -0.0001314900000000, 0.0000229100000000, -0.0001832400000000 ] - [ 0.0007779300000000, 0.0003347500000000, -0.0000137300000000 ] - [ -0.0010632500000000, -0.0002440300000000, 0.0005012200000000 ] - [ -0.0005005200000000, 0.0001937700000000, -0.0001840600000000 ] - [ 0.0120516400000000, -0.0042539200000000, 0.0015536200000000 ] - [ -0.0001527500000000, 0.0001789700000000, -0.0011624400000000 ] - [ -0.0003511200000000, 0.0013740800000000, -0.0008341000000000 ] - [ -0.0017002500000000, 0.0005180500000000, 0.0020931900000000 ] - [ -0.0000869000000000, -0.0004460900000000, 0.0011446600000000 ] - [ -0.0013164800000000, -0.0006825500000000, 0.0005892500000000 ] - [ 0.0005332100000000, -0.0000966700000000, 0.0000797600000000 ] - [ -0.0006614700000000, -0.0002796100000000, -0.0008588500000000 ] - [ 0.0006900100000000, -0.0007101000000000, -0.0009873500000000 ] - [ -0.0007000100000000, 0.0005974800000000, 0.0006310400000000 ] - [ 0.0094774200000000, -0.0016248000000000, 0.0019266100000000 ] - [ -0.0005387900000000, -0.0000933100000000, 0.0002736700000000 ] - [ 0.0003925400000000, -0.0003254500000000, 0.0004978800000000 ] - [ -0.0003217200000000, 0.0001398000000000, 0.0000712400000000 ] - [ 0.0003813700000000, -0.0003537300000000, 0.0000079700000000 ] - [ -0.0018183600000000, 0.0003077300000000, 0.0000701700000000 ] - [ 0.0001116400000000, -0.0000556200000000, -0.0001551000000000 ] - [ -0.0000928300000000, -0.0000056700000000, -0.0003806300000000 ] - [ 0.0008891000000000, 0.0006476500000000, 0.0000213500000000 ] - [ -0.0007256900000000, 0.0000545100000000, -0.0007853900000000 ] - [ -0.0001920100000000, -0.0029329200000000, -0.0030578700000000 ] - [ -0.0001976900000000, 0.0002159300000000, -0.0001339700000000 ] - [ 0.0005116100000000, 0.0002791900000000, -0.0002967100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000808300000000, 0.0002472000000000, -0.0001168800000000 ] - [ 0.0002013800000000, 0.0002215700000000, 0.0000095600000000 ] - [ 0.0015258900000000, 0.0026459600000000, -0.0019012400000000 ] - [ -0.0000849400000000, -0.0002826500000000, 0.0001055900000000 ] - [ -0.0000848100000000, 0.0005177400000000, 0.0001056900000000 ] - [ 0.0015445800000000, 0.0034684300000000, -0.0019224200000000 ] - [ 0.0001996000000000, -0.0005826600000000, 0.0000108500000000 ] - [ -0.0000816100000000, -0.0005568400000000, -0.0001155600000000 ] - [ -0.0005271600000000, 0.0020753100000000, 0.0011871200000000 ] - [ -0.0002615500000000, -0.0002193900000000, 0.0005711900000000 ] - [ -0.0001585200000000, -0.0003298900000000, -0.0003449000000000 ] - [ 0.0003603600000000, 0.0002942600000000, 0.0003533300000000 ] - [ 0.0002959000000000, 0.0001773300000000, -0.0000131500000000 ] - [ 0.0002188700000000, 0.0001592900000000, -0.0006864000000000 ] - [ -0.0001609300000000, -0.0001888200000000, -0.0009896400000000 ] - [ 0.0005061600000000, -0.0002415200000000, -0.0003672800000000 ] - [ 0.0128532100000000, -0.0565147700000000, -0.0202724100000000 ] - [ 0.0000164400000000, -0.0000524300000000, 0.0000244400000000 ] - [ 0.0002261000000000, 0.0002095400000000, 0.0002335000000000 ] - [ -0.0010032300000000, 0.0007218100000000, 0.0018943000000000 ] - [ -0.0002215200000000, 0.0003301400000000, 0.0003914300000000 ] - [ -0.0006162800000000, 0.0008387300000000, 0.0007889100000000 ] - [ -0.0000883300000000, 0.0003646100000000, -0.0001894800000000 ] - [ -0.0003036500000000, 0.0004650300000000, -0.0003133900000000 ] - [ -0.0000649400000000, -0.0005938100000000, 0.0000645500000000 ] - [ -0.0000681100000000, -0.0005940100000000, 0.0000661000000000 ] - [ -0.0108783900000000, 0.0077850800000000, 0.0013655900000000 ] - [ 0.0001549800000000, -0.0003475100000000, 0.0002800100000000 ] - [ -0.0003773000000000, -0.0003115400000000, 0.0005231000000000 ] - [ -0.0003006500000000, -0.0002934000000000, 0.0012000400000000 ] - [ -0.0012361600000000, 0.0000587100000000, 0.0013461100000000 ] - [ -0.0000153800000000, -0.0004547300000000, -0.0003146200000000 ] - [ 0.0003320100000000, 0.0002529900000000, -0.0006393200000000 ] - [ 0.0000666800000000, 0.0025506200000000, -0.0000401600000000 ] - [ -0.0000222000000000, 0.0003655000000000, -0.0004157200000000 ] - [ 0.0003759000000000, -0.0001426700000000, -0.0008206000000000 ] - [ -0.0000060900000000, 0.0001072500000000, 0.0000270300000000 ] - [ -0.0000274700000000, 0.0001409200000000, 0.0000916200000000 ] - [ 0.0005981300000000, 0.0009502400000000, 0.0008963200000000 ] - [ 0.0000821700000000, 0.0003328500000000, 0.0001992000000000 ] - [ -0.0000919000000000, 0.0002290000000000, 0.0008415500000000 ] - [ -0.0007595200000000, 0.0002769600000000, 0.0002204300000000 ] - [ -0.0000876900000000, 0.0003202000000000, -0.0002669300000000 ] - [ -0.0109519600000000, 0.0083852200000000, 0.0007729900000000 ] - [ 0.0000746100000000, 0.0001722900000000, -0.0000236000000000 ] - [ 0.0000730000000000, 0.0001723900000000, -0.0000256700000000 ] - [ -0.0000627300000000, -0.0001936800000000, 0.0002304900000000 ] - [ 0.0001525300000000, -0.0002990200000000, 0.0003565400000000 ] - [ -0.0005985400000000, -0.0006783700000000, 0.0002928200000000 ] - [ -0.0014171000000000, -0.0011885400000000, -0.0002035900000000 ] - [ -0.0002652300000000, 0.0001931000000000, 0.0003248500000000 ] - [ -0.0004215400000000, 0.0004947800000000, 0.0005053000000000 ] - [ -0.0000166100000000, 0.0012636100000000, -0.0017217300000000 ] - [ 0.0005298800000000, 0.0000716400000000, -0.0000228800000000 ] - [ 0.0004145000000000, -0.0000389900000000, -0.0001259300000000 ] - [ 0.0122509300000000, -0.0114631200000000, 0.0077357600000000 ] - [ -0.0002057800000000, 0.0003750500000000, 0.0000737300000000 ] - [ -0.0007650000000000, 0.0015676600000000, -0.0016420500000000 ] - [ 0.0114695200000000, -0.0118496600000000, 0.0077759400000000 ] - [ -0.0003204300000000, -0.0003426200000000, -0.0000284300000000 ] - [ -0.0006790000000000, -0.0014906200000000, -0.0003064700000000 ] - [ 0.0001329700000000, -0.0009863000000000, 0.0001948300000000 ] - [ 0.0003194800000000, 0.0007911600000000, 0.0004106200000000 ] - [ 0.0004756000000000, 0.0004927900000000, 0.0002310800000000 ] - [ -0.0000912800000000, -0.0003567600000000, -0.0000420400000000 ] - [ -0.0000588700000000, -0.0002040000000000, -0.0000917300000000 ] - [ 0.0001170600000000, 0.0009110600000000, -0.0005532100000000 ] - [ 0.0020657300000000, 0.0008358600000000, -0.0012622700000000 ] - [ 0.0000246500000000, -0.0008830400000000, 0.0012454300000000 ] - [ -0.0002860500000000, -0.0006721500000000, 0.0006621300000000 ] - [ -0.0004821600000000, -0.0020033900000000, 0.0004334200000000 ] - [ -0.0001987900000000, -0.0004050100000000, 0.0001136600000000 ] - [ -0.0034108800000000, 0.0150835400000000, 0.0023384000000000 ] - [ 0.0000400800000000, -0.0003707200000000, -0.0008065100000000 ] - [ 0.0000018100000000, 0.0001610800000000, 0.0004785800000000 ] - [ -0.0000436700000000, 0.0003443800000000, 0.0007941200000000 ] - [ -0.0031788600000000, 0.0020745200000000, -0.0012935000000000 ] - [ -0.0001386100000000, 0.0000875400000000, 0.0003710500000000 ] - [ -0.0031978000000000, 0.0121030700000000, 0.0003511400000000 ] - [ 0.0000515400000000, -0.0000654400000000, -0.0000553000000000 ] - [ 0.0011250500000000, -0.0023774200000000, 0.0008927000000000 ] - [ -0.0002426400000000, -0.0000294600000000, 0.0002108800000000 ] - [ 0.0001577200000000, 0.0001995800000000, -0.0006295100000000 ] - [ 0.0006693300000000, 0.0001698700000000, 0.0000197500000000 ] - [ 0.0005771200000000, -0.0012195200000000, -0.0007768900000000 ] - [ -0.0001956000000000, -0.0001725400000000, -0.0001617200000000 ] - [ 0.0004670600000000, 0.0009934900000000, -0.0007783400000000 ] - [ 0.0001761900000000, 0.0012121600000000, -0.0000852700000000 ] - [ -0.0002140000000000, 0.0003802800000000, 0.0000334500000000 ] - [ -0.0034668700000000, 0.0125474600000000, 0.0004470300000000 ] - [ -0.0001118500000000, 0.0002496700000000, -0.0009544400000000 ] - [ 0.0002048000000000, 0.0000421400000000, -0.0003645800000000 ] - [ 0.0018870000000000, -0.0000746300000000, 0.0003467700000000 ] - [ -0.0000585600000000, -0.0000035600000000, 0.0010615000000000 ] - [ -0.0000922200000000, 0.0007651100000000, -0.0000001200000000 ] - [ 0.0002040700000000, 0.0005529300000000, -0.0006978300000000 ] - [ 0.0001341400000000, -0.0005768200000000, -0.0008179800000000 ] - [ 0.0001798300000000, -0.0007622000000000, -0.0011347300000000 ] - [ -0.0001339700000000, 0.0005479800000000, 0.0008084600000000 ] - [ -0.0036186500000000, 0.0153134600000000, 0.0033355600000000 ] - [ -0.0005872600000000, -0.0002945200000000, 0.0003054400000000 ] - [ 0.0001831200000000, -0.0013532500000000, -0.0003030400000000 ] - [ 0.0002095300000000, -0.0006480900000000, -0.0001791700000000 ] - [ 0.0001767600000000, -0.0008065300000000, -0.0001262900000000 ] - [ 0.0002712200000000, 0.0002900800000000, 0.0004852700000000 ] - [ -0.0002453500000000, 0.0003201200000000, -0.0001640900000000 ] - [ 0.0001578100000000, -0.0001501900000000, -0.0002584900000000 ] - [ 0.0015086300000000, -0.0024859800000000, 0.0004167000000000 ] - [ 0.0002624700000000, 0.0002098200000000, -0.0000957000000000 ] - [ -0.0027868100000000, 0.0021932800000000, -0.0017676800000000 ] - [ 0.0000643600000000, 0.0000389800000000, 0.0000242100000000 ] - [ -0.0002146000000000, -0.0015616300000000, 0.0003527600000000 ]- atom: 17 displacement: [ -0.0067650466215991, 0.0000000000000000, 0.0073643834913447 ] forces: - [ 0.0002191800000000, 0.0003154400000000, 0.0003319600000000 ] - [ -0.0001284700000000, 0.0003521100000000, -0.0003451800000000 ] - [ -0.0001788000000000, -0.0026715300000000, 0.0000771500000000 ] - [ -0.0002727300000000, -0.0002627800000000, 0.0003728500000000 ] - [ -0.0002734300000000, 0.0005375900000000, 0.0003748700000000 ] - [ -0.0001880100000000, -0.0018613600000000, 0.0000859000000000 ] - [ -0.0001354800000000, -0.0004475300000000, -0.0003409400000000 ] - [ 0.0002178700000000, -0.0004858500000000, 0.0003379500000000 ] - [ -0.0000943000000000, 0.0007393000000000, 0.0003515500000000 ] - [ -0.0004282800000000, -0.0002223800000000, 0.0007689800000000 ] - [ -0.0002510000000000, -0.0003498900000000, -0.0002903600000000 ] - [ 0.0003100200000000, 0.0001060000000000, 0.0001405000000000 ] - [ 0.0006028400000000, 0.0002745900000000, -0.0000150800000000 ] - [ -0.0002069700000000, 0.0001169900000000, -0.0008942100000000 ] - [ 0.0001753000000000, -0.0002725500000000, -0.0010440900000000 ] - [ 0.0004430800000000, -0.0001905200000000, -0.0002542700000000 ] - [ 0.0143627200000000, -0.0236198700000000, -0.0271447000000000 ] - [ -0.0001167900000000, 0.0000060000000000, 0.0002056000000000 ] - [ -0.0001706300000000, 0.0001445400000000, 0.0005024800000000 ] - [ -0.0002448800000000, 0.0015180100000000, 0.0018757800000000 ] - [ -0.0004231700000000, 0.0001403500000000, 0.0008519200000000 ] - [ -0.0004445000000000, 0.0007069500000000, 0.0005037900000000 ] - [ 0.0000260500000000, 0.0003102100000000, 0.0000688600000000 ] - [ -0.0003754700000000, 0.0005506900000000, -0.0006315700000000 ] - [ -0.0010045400000000, -0.0000927500000000, 0.0012595400000000 ] - [ -0.0009927400000000, -0.0000939200000000, 0.0012427400000000 ] - [ -0.0041374100000000, 0.0082896300000000, -0.0026611600000000 ] - [ -0.0000327100000000, -0.0003594700000000, 0.0005117000000000 ] - [ -0.0007871600000000, -0.0003279000000000, 0.0003097300000000 ] - [ 0.0000190300000000, -0.0001702800000000, 0.0011915700000000 ] - [ -0.0004707600000000, 0.0008708500000000, 0.0013709300000000 ] - [ -0.0004065000000000, -0.0005189400000000, -0.0000137500000000 ] - [ 0.0001493700000000, 0.0002224200000000, -0.0004334400000000 ] - [ 0.0004785500000000, 0.0011931800000000, -0.0008513700000000 ] - [ 0.0001391900000000, 0.0002668900000000, -0.0007001100000000 ] - [ 0.0001550200000000, -0.0003008900000000, -0.0003510700000000 ] - [ -0.0002209800000000, 0.0000241300000000, -0.0002438800000000 ] - [ 0.0001970200000000, 0.0000856800000000, 0.0003346900000000 ] - [ 0.0005441000000000, 0.0007639900000000, 0.0006478100000000 ] - [ -0.0000096300000000, 0.0003149900000000, 0.0002253300000000 ] - [ -0.0001382500000000, 0.0002497700000000, 0.0009421500000000 ] - [ -0.0003941600000000, 0.0001701200000000, 0.0001540500000000 ] - [ -0.0002702000000000, 0.0003086000000000, 0.0000010600000000 ] - [ -0.0044033600000000, 0.0088965100000000, -0.0031081100000000 ] - [ 0.0000546500000000, 0.0000686100000000, -0.0000093400000000 ] - [ 0.0000557500000000, 0.0000682900000000, -0.0000082200000000 ] - [ -0.0001395000000000, -0.0001201300000000, -0.0001148500000000 ] - [ 0.0002636700000000, -0.0003581000000000, 0.0005835700000000 ] - [ -0.0001280600000000, -0.0008242900000000, 0.0012643500000000 ] - [ -0.0026762200000000, -0.0006244300000000, -0.0016543500000000 ] - [ -0.0008064600000000, 0.0000272400000000, -0.0001695500000000 ] - [ 0.0001175500000000, 0.0001323800000000, 0.0008899600000000 ] - [ 0.0001871200000000, 0.0005123200000000, -0.0012277900000000 ] - [ 0.0004883400000000, -0.0001755200000000, 0.0002342500000000 ] - [ 0.0002204500000000, 0.0002733100000000, 0.0000653200000000 ] - [ 0.0108600700000000, -0.0021745300000000, 0.0039551000000000 ] - [ -0.0002452700000000, 0.0001289700000000, 0.0003322500000000 ] - [ -0.0005474400000000, 0.0008169300000000, -0.0011311500000000 ] - [ 0.0101333200000000, -0.0024945300000000, 0.0039368000000000 ] - [ -0.0005085200000000, -0.0000308900000000, 0.0001664500000000 ] - [ -0.0019656600000000, -0.0009358400000000, -0.0017715700000000 ] - [ 0.0005997400000000, -0.0011232200000000, 0.0011554900000000 ] - [ 0.0008536700000000, 0.0004335000000000, 0.0007925200000000 ] - [ -0.0000707100000000, 0.0003315100000000, -0.0002681400000000 ] - [ -0.0002530900000000, 0.0000298200000000, -0.0005192500000000 ] - [ 0.0002114800000000, -0.0000365400000000, 0.0002196500000000 ] - [ 0.0002556700000000, 0.0007271200000000, -0.0015060800000000 ] - [ 0.0028926000000000, -0.0004058900000000, -0.0011101300000000 ] - [ -0.0000074100000000, -0.0006505100000000, 0.0012288800000000 ] - [ -0.0002619200000000, -0.0005544600000000, 0.0005759700000000 ] - [ -0.0005949900000000, -0.0011404500000000, 0.0006708100000000 ] - [ -0.0000641900000000, -0.0002133600000000, -0.0001101500000000 ] - [ -0.0063982500000000, 0.0039120700000000, 0.0059643800000000 ] - [ 0.0003469100000000, -0.0004458800000000, -0.0010410500000000 ] - [ -0.0005180500000000, 0.0004000100000000, 0.0002351800000000 ] - [ 0.0003998800000000, 0.0002989200000000, 0.0011113000000000 ] - [ -0.0015487600000000, 0.0010679500000000, -0.0012680500000000 ] - [ -0.0000881200000000, -0.0000206400000000, 0.0002969300000000 ] - [ -0.0062225900000000, 0.0021469300000000, 0.0058715500000000 ] - [ 0.0002450500000000, -0.0002943900000000, -0.0002984800000000 ] - [ -0.0001833400000000, -0.0006460600000000, 0.0015753000000000 ] - [ -0.0000914900000000, 0.0000593700000000, -0.0001389300000000 ] - [ -0.0002568400000000, 0.0003072000000000, -0.0012912000000000 ] - [ 0.0010464800000000, -0.0000420800000000, 0.0011839000000000 ] - [ 0.0000569200000000, -0.0003311300000000, -0.0010382200000000 ] - [ 0.0006309200000000, 0.0001543500000000, -0.0002640500000000 ] - [ 0.0002785400000000, 0.0005767800000000, -0.0015899800000000 ] - [ 0.0012998600000000, 0.0006632300000000, -0.0000433500000000 ] - [ -0.0000162900000000, 0.0001585200000000, -0.0002028000000000 ] - [ -0.0064357200000000, 0.0025816300000000, 0.0059973500000000 ] - [ -0.0000996900000000, 0.0003640300000000, -0.0010402000000000 ] - [ 0.0001440300000000, 0.0002645800000000, -0.0003883500000000 ] - [ 0.0027604500000000, -0.0013384300000000, 0.0005075100000000 ] - [ 0.0000956900000000, -0.0001909600000000, 0.0001199600000000 ] - [ 0.0010466800000000, 0.0002110900000000, 0.0000504700000000 ] - [ 0.0000125900000000, 0.0001197100000000, -0.0014853000000000 ] - [ 0.0005605400000000, -0.0006168000000000, -0.0005071400000000 ] - [ -0.0003568500000000, -0.0005173500000000, -0.0013851500000000 ] - [ 0.0001917500000000, 0.0004662600000000, 0.0005776400000000 ] - [ -0.0065994000000000, 0.0046130900000000, 0.0074313600000000 ] - [ 0.0002370100000000, 0.0000348500000000, 0.0002069400000000 ] - [ -0.0003278900000000, -0.0004536400000000, -0.0005667500000000 ] - [ 0.0004820600000000, -0.0004976200000000, 0.0001270300000000 ] - [ 0.0000160200000000, -0.0004300700000000, -0.0006121600000000 ] - [ 0.0006447900000000, 0.0000766900000000, 0.0016373700000000 ] - [ -0.0006562700000000, 0.0004298300000000, -0.0008304800000000 ] - [ 0.0003010800000000, -0.0000618100000000, -0.0006140000000000 ] - [ 0.0002166000000000, -0.0007723800000000, 0.0010985400000000 ] - [ 0.0003123300000000, 0.0000986500000000, -0.0001730400000000 ] - [ -0.0011684900000000, 0.0011801800000000, -0.0017749400000000 ] - [ 0.0002099600000000, 0.0002463900000000, -0.0002026700000000 ] - [ -0.0003308400000000, -0.0006874800000000, 0.0005746200000000 ]- atom: 49 displacement: [ 0.0099997337876960, 0.0000000000000000, 0.0000729669460111 ] forces: - [ 0.0071280200000000, -0.0020629400000000, -0.0024149400000000 ] - [ -0.0004762300000000, 0.0004577300000000, 0.0007132600000000 ] - [ -0.0023095600000000, 0.0008098700000000, 0.0022952700000000 ] - [ 0.0010270400000000, -0.0002247700000000, -0.0005096400000000 ] - [ -0.0006450800000000, 0.0007598400000000, -0.0001013600000000 ] - [ 0.0001802200000000, 0.0005924900000000, 0.0003239500000000 ] - [ 0.0007236000000000, -0.0005193400000000, -0.0000357700000000 ] - [ -0.0012257900000000, 0.0022140700000000, 0.0023818500000000 ] - [ -0.0005234700000000, 0.0003461500000000, 0.0004664200000000 ] - [ -0.0000506600000000, -0.0002045800000000, 0.0004448800000000 ] - [ 0.0010299600000000, -0.0001569200000000, -0.0002469000000000 ] - [ -0.0005039000000000, -0.0014833700000000, 0.0010296000000000 ] - [ 0.0055045900000000, 0.0070158500000000, -0.0027905200000000 ] - [ 0.0005650700000000, 0.0002191700000000, -0.0004416100000000 ] - [ 0.0010878000000000, -0.0002750100000000, -0.0008161800000000 ] - [ -0.0056123500000000, -0.0006634400000000, -0.0002145500000000 ] - [ -0.0002059100000000, -0.0002330000000000, 0.0001450600000000 ] - [ 0.0020844400000000, -0.0010442000000000, -0.0012445100000000 ] - [ 0.0078291300000000, 0.0020486900000000, 0.0042315500000000 ] - [ 0.0006061600000000, 0.0001508200000000, 0.0008729000000000 ] - [ 0.0001140400000000, 0.0085090500000000, -0.0008640700000000 ] - [ 0.0000680000000000, 0.0001971800000000, 0.0008361400000000 ] - [ 0.0003314600000000, 0.0008636900000000, -0.0005889100000000 ] - [ -0.0002855300000000, 0.0003869100000000, 0.0001643300000000 ] - [ -0.0007462800000000, -0.0118946100000000, 0.0135043900000000 ] - [ 0.0006421600000000, -0.0000481600000000, 0.0003984200000000 ] - [ -0.0004326900000000, -0.0001106900000000, 0.0004237200000000 ] - [ 0.0009647400000000, -0.0005138400000000, -0.0000590900000000 ] - [ 0.0007568800000000, -0.0002697500000000, 0.0012040400000000 ] - [ 0.0042534900000000, -0.0015025700000000, 0.0054940400000000 ] - [ 0.0004061400000000, 0.0008392000000000, -0.0022005300000000 ] - [ 0.0004665800000000, -0.0003059100000000, -0.0002317100000000 ] - [ 0.0018988300000000, 0.0014557900000000, -0.0010344500000000 ] - [ 0.0000535100000000, 0.0000501000000000, 0.0001774300000000 ] - [ -0.0003286600000000, 0.0003105500000000, -0.0006645900000000 ] - [ 0.0009103700000000, -0.0000345500000000, -0.0005697400000000 ] - [ 0.0003049200000000, 0.0001622100000000, 0.0004470600000000 ] - [ -0.0002983600000000, -0.0004043900000000, -0.0005286200000000 ] - [ 0.0003719200000000, 0.0007302400000000, 0.0000103700000000 ] - [ -0.0001654800000000, 0.0002970300000000, 0.0003182400000000 ] - [ 0.0009245900000000, 0.0004585700000000, 0.0001992200000000 ] - [ -0.0011171000000000, 0.0003357200000000, 0.0011553700000000 ] - [ 0.0083070300000000, 0.0049415400000000, -0.0085945500000000 ] - [ -0.0000052900000000, 0.0000301100000000, -0.0001577500000000 ] - [ 0.0004425100000000, -0.0001080600000000, -0.0001911900000000 ] - [ -0.0004284500000000, 0.0000465700000000, 0.0002725500000000 ] - [ 0.0006665300000000, -0.0003975500000000, 0.0004749200000000 ] - [ -0.0040470100000000, -0.0048301900000000, -0.0019507300000000 ] - [ -0.3174862300000000, -0.0734660200000000, -0.1238828300000000 ] - [ 0.0003084200000000, 0.0002928900000000, 0.0006119900000000 ] - [ 0.0014140500000000, 0.0011849900000000, 0.0037740800000000 ] - [ 0.0014269600000000, -0.0010473000000000, 0.0014906300000000 ] - [ 0.0001408800000000, 0.0000163000000000, -0.0003932500000000 ] - [ -0.0030783400000000, 0.0003067900000000, -0.0048349900000000 ] - [ 0.0042265500000000, -0.0027560900000000, 0.0021194000000000 ] - [ 0.0019965100000000, 0.0010704200000000, 0.0026369400000000 ] - [ 0.0003984500000000, 0.0009403900000000, 0.0000668600000000 ] - [ -0.0001828400000000, 0.0000411400000000, 0.0008357400000000 ] - [ -0.0003332000000000, -0.0003250700000000, -0.0013832400000000 ] - [ -0.0003192600000000, -0.0035511600000000, -0.0018576800000000 ] - [ -0.0015241200000000, -0.0047569100000000, 0.0020957300000000 ] - [ 0.0025636100000000, 0.0003536700000000, 0.0018695000000000 ] - [ -0.0009747200000000, 0.0026144600000000, -0.0002075900000000 ] - [ 0.0007316100000000, 0.0001723600000000, 0.0003563800000000 ] - [ 0.0031410900000000, -0.0022439300000000, 0.0014836500000000 ] - [ -0.0005154000000000, 0.0001700400000000, -0.0002176800000000 ] - [ 0.1347500100000000, 0.0626591300000000, 0.0464928100000000 ] - [ -0.0007322600000000, 0.0004195200000000, -0.0012608300000000 ] - [ -0.0007831900000000, -0.0002183900000000, 0.0013358600000000 ] - [ 0.0038885600000000, 0.0021646200000000, 0.0011686100000000 ] - [ -0.0001399200000000, -0.0005760100000000, 0.0002757600000000 ] - [ 0.0010115700000000, -0.0007862800000000, 0.0013851500000000 ] - [ 0.0002367400000000, -0.0008396000000000, -0.0000884400000000 ] - [ -0.0007995900000000, 0.0005817500000000, -0.0003299000000000 ] - [ 0.0006363100000000, -0.0018440700000000, 0.0018415100000000 ] - [ -0.0003794800000000, 0.0005345200000000, 0.0004385000000000 ] - [ -0.0010542400000000, -0.0008007700000000, 0.0017651000000000 ] - [ 0.0011926500000000, 0.0011193800000000, 0.0012018700000000 ] - [ -0.0000947200000000, 0.0002398500000000, 0.0007390700000000 ] - [ 0.0002987500000000, 0.0017712400000000, 0.0048877500000000 ] - [ 0.0000658200000000, -0.0005184900000000, -0.0004531300000000 ] - [ -0.0008933300000000, -0.0001656100000000, 0.0003009100000000 ] - [ -0.0028773800000000, -0.0013083900000000, -0.0012818300000000 ] - [ 0.0003805100000000, 0.0012806900000000, -0.0017630100000000 ] - [ 0.0008899000000000, -0.0017610100000000, 0.0007513100000000 ] - [ -0.0004039600000000, -0.0000958100000000, -0.0004666500000000 ] - [ 0.0693595000000000, 0.0394839800000000, -0.0171503700000000 ] - [ -0.0003998300000000, 0.0002417600000000, -0.0002613200000000 ] - [ -0.0021895400000000, 0.0019608900000000, 0.0004539300000000 ] - [ 0.0001447200000000, -0.0005558400000000, -0.0014426600000000 ] - [ -0.0009787900000000, -0.0001172600000000, -0.0006671800000000 ] - [ 0.0005934700000000, 0.0002467400000000, -0.0016004300000000 ] - [ 0.0026050600000000, 0.0014157400000000, 0.0019339700000000 ] - [ -0.0019595300000000, -0.0012206400000000, -0.0001160100000000 ] - [ -0.0019108200000000, 0.0035618100000000, -0.0045969300000000 ] - [ -0.0018333000000000, -0.0003696300000000, -0.0011379800000000 ] - [ -0.0014837300000000, -0.0003911000000000, -0.0022164500000000 ] - [ -0.0015098300000000, 0.0021476200000000, -0.0024924600000000 ] - [ -0.0066032100000000, 0.0010418300000000, 0.0006417500000000 ] - [ -0.0008334900000000, 0.0010745100000000, -0.0006957700000000 ] - [ -0.0040265700000000, -0.0043861300000000, -0.0028627400000000 ] - [ -0.0012231800000000, 0.0000015400000000, -0.0009049300000000 ] - [ 0.0001179100000000, -0.0017652100000000, -0.0016646300000000 ] - [ -0.0008513100000000, 0.0002298500000000, -0.0000762500000000 ] - [ -0.0009451000000000, 0.0001830500000000, -0.0003700600000000 ] - [ 0.0996111000000000, -0.0268487900000000, 0.0859330000000000 ] - [ -0.0005640800000000, -0.0037199300000000, 0.0045417400000000 ] - [ 0.0007845900000000, -0.0002233600000000, -0.0005822400000000 ] - [ -0.0024479300000000, 0.0001554800000000, -0.0013604400000000 ] - [ -0.0000555500000000, 0.0000129900000000, -0.0055916000000000 ] - [ -0.0012076600000000, -0.0003849300000000, 0.0003143600000000 ] - [ 0.0004383900000000, 0.0004105200000000, -0.0010654500000000 ]- atom: 49 displacement: [ -0.0099997337876960, 0.0000000000000000, -0.0000729669460111 ] forces: - [ -0.0070440300000000, 0.0028276400000000, 0.0023891500000000 ] - [ 0.0004805700000000, 0.0003427300000000, -0.0007088600000000 ] - [ 0.0023058900000000, -0.0016103600000000, -0.0022905700000000 ] - [ -0.0010297400000000, -0.0005838400000000, 0.0005140400000000 ] - [ 0.0006556800000000, 0.0000456400000000, 0.0000955600000000 ] - [ -0.0001830800000000, 0.0002111200000000, -0.0003213700000000 ] - [ -0.0007224700000000, -0.0002810900000000, 0.0000327700000000 ] - [ 0.0012161500000000, -0.0030299500000000, -0.0023985800000000 ] - [ -0.0000751800000000, -0.0008088100000000, 0.0007389600000000 ] - [ -0.0005391400000000, -0.0002515300000000, 0.0007554800000000 ] - [ -0.0012679300000000, -0.0005107500000000, -0.0002859900000000 ] - [ 0.0002628600000000, 0.0008349700000000, -0.0015656200000000 ] - [ -0.0049107600000000, -0.0064789200000000, 0.0015791500000000 ] - [ 0.0000323900000000, 0.0002463100000000, -0.0007553600000000 ] - [ -0.0004926000000000, -0.0001846900000000, -0.0003894100000000 ] - [ 0.0062492600000000, 0.0002121700000000, -0.0009775100000000 ] - [ 0.0002003300000000, 0.0002335800000000, -0.0001419600000000 ] - [ -0.0021013100000000, 0.0010581800000000, 0.0012470200000000 ] - [ -0.0076258400000000, -0.0014515200000000, -0.0037742100000000 ] - [ -0.0003691800000000, 0.0005072300000000, -0.0003409500000000 ] - [ -0.0007173000000000, -0.0080933500000000, 0.0020323200000000 ] - [ -0.0006615500000000, 0.0002589900000000, 0.0003618800000000 ] - [ -0.0005791500000000, -0.0001936800000000, 0.0000538800000000 ] - [ 0.0000469400000000, 0.0002786300000000, -0.0006900900000000 ] - [ 0.0008389800000000, 0.0119438400000000, -0.0136241400000000 ] - [ -0.0006439000000000, 0.0000491800000000, -0.0003967200000000 ] - [ 0.0006782000000000, -0.0005524700000000, 0.0001098300000000 ] - [ -0.0007237600000000, -0.0001465700000000, 0.0005917000000000 ] - [ -0.0013482100000000, -0.0001938000000000, -0.0000071800000000 ] - [ -0.0048597300000000, 0.0010308000000000, -0.0042275800000000 ] - [ -0.0006483200000000, -0.0014869100000000, 0.0016638700000000 ] - [ -0.0007088900000000, -0.0003505700000000, -0.0002995600000000 ] - [ -0.0013071500000000, -0.0010113100000000, -0.0001719900000000 ] - [ 0.0005355000000000, 0.0004091900000000, -0.0013747900000000 ] - [ 0.0009208300000000, -0.0007632300000000, -0.0005302200000000 ] - [ -0.0003156500000000, -0.0004262600000000, -0.0006288600000000 ] - [ -0.0003009900000000, -0.0001632400000000, -0.0004437400000000 ] - [ 0.0002945800000000, 0.0004008500000000, 0.0005272900000000 ] - [ -0.0001381600000000, -0.0000688800000000, 0.0005220500000000 ] - [ 0.0004087000000000, 0.0003678400000000, 0.0002157000000000 ] - [ -0.0015180800000000, 0.0000061500000000, 0.0009961200000000 ] - [ 0.0005254200000000, 0.0001263900000000, 0.0000468800000000 ] - [ -0.0086570500000000, -0.0043681700000000, 0.0081547100000000 ] - [ -0.0002396400000000, 0.0006315700000000, -0.0003752800000000 ] - [ -0.0004421000000000, 0.0001067900000000, 0.0001896400000000 ] - [ 0.0004287000000000, -0.0000495500000000, -0.0002724600000000 ] - [ -0.0004250300000000, -0.0002652200000000, 0.0000536100000000 ] - [ 0.0042809700000000, 0.0041799600000000, 0.0024687900000000 ] - [ 0.3222568600000000, 0.0803299600000000, 0.1250245900000000 ] - [ -0.0010858500000000, -0.0000441900000000, -0.0005240100000000 ] - [ -0.0021835700000000, -0.0014493100000000, -0.0036850200000000 ] - [ -0.0022060700000000, 0.0007942000000000, -0.0014090500000000 ] - [ 0.0006342700000000, -0.0002771100000000, 0.0003160300000000 ] - [ 0.0038694300000000, -0.0005758000000000, 0.0047785400000000 ] - [ -0.0034702200000000, 0.0030380900000000, -0.0022134300000000 ] - [ -0.0012310500000000, -0.0008226200000000, -0.0027290800000000 ] - [ -0.0011762000000000, -0.0006794000000000, 0.0000086600000000 ] - [ -0.0005948900000000, 0.0002119400000000, -0.0007536000000000 ] - [ -0.0004681600000000, 0.0000796900000000, 0.0014539500000000 ] - [ -0.0004667600000000, 0.0033620300000000, 0.0019622500000000 ] - [ 0.0023125100000000, 0.0045132300000000, -0.0021724900000000 ] - [ -0.0017792100000000, -0.0006161400000000, -0.0019332000000000 ] - [ 0.0017504800000000, -0.0023799300000000, 0.0001139800000000 ] - [ 0.0000480700000000, 0.0000845100000000, -0.0004324700000000 ] - [ -0.0034353900000000, 0.0026876100000000, -0.0014121900000000 ] - [ 0.0002263800000000, 0.0002602300000000, 0.0002726600000000 ] - [ -0.1398050000000000, -0.0671774000000000, -0.0521283400000000 ] - [ 0.0009860000000000, 0.0005463800000000, -0.0003102000000000 ] - [ 0.0005314500000000, -0.0007406500000000, 0.0002508800000000 ] - [ -0.0041493100000000, -0.0031267100000000, 0.0004088100000000 ] - [ -0.0001482800000000, 0.0001439700000000, -0.0002166900000000 ] - [ -0.0012969100000000, 0.0003613300000000, -0.0013256700000000 ] - [ 0.0000292900000000, -0.0001191100000000, -0.0015011800000000 ] - [ 0.0010572200000000, -0.0015705100000000, -0.0012450200000000 ] - [ -0.0008626200000000, 0.0028205200000000, -0.0002556100000000 ] - [ 0.0001273900000000, 0.0004236900000000, 0.0011320100000000 ] - [ 0.0006530600000000, 0.0006509500000000, -0.0012834600000000 ] - [ -0.0016137700000000, -0.0012815500000000, -0.0007614000000000 ] - [ 0.0003918400000000, -0.0006869800000000, -0.0008072200000000 ] - [ 0.0000070700000000, -0.0022454200000000, -0.0050115900000000 ] - [ -0.0004654600000000, 0.0006549200000000, 0.0009101600000000 ] - [ 0.0004814400000000, 0.0003068400000000, 0.0001633000000000 ] - [ 0.0032785300000000, 0.0011551400000000, 0.0008103000000000 ] - [ 0.0000190500000000, -0.0014336200000000, 0.0012955500000000 ] - [ -0.0004743100000000, 0.0019275900000000, -0.0012157500000000 ] - [ 0.0008076600000000, 0.0002348500000000, 0.0000007100000000 ] - [ -0.0696784300000000, -0.0391569600000000, 0.0172123800000000 ] - [ 0.0006933400000000, 0.0001951300000000, 0.0001948500000000 ] - [ 0.0019041000000000, -0.0015409100000000, -0.0003874500000000 ] - [ -0.0004297400000000, 0.0009961300000000, 0.0015100900000000 ] - [ 0.0012290800000000, 0.0010770300000000, -0.0009057100000000 ] - [ -0.0003470500000000, 0.0007185000000000, 0.0000218600000000 ] - [ -0.0028702600000000, -0.0023878200000000, -0.0003686000000000 ] - [ 0.0017046400000000, 0.0002517300000000, 0.0016804500000000 ] - [ 0.0016165000000000, -0.0039930300000000, 0.0046781800000000 ] - [ 0.0015466900000000, -0.0000526900000000, 0.0011817400000000 ] - [ 0.0017257200000000, -0.0005625500000000, 0.0006359800000000 ] - [ 0.0017767200000000, -0.0031150100000000, 0.0009192000000000 ] - [ 0.0064107100000000, -0.0000733100000000, 0.0009541500000000 ] - [ 0.0005935400000000, -0.0001135800000000, 0.0022775000000000 ] - [ 0.0035973800000000, 0.0042189600000000, 0.0033188600000000 ] - [ 0.0008136000000000, -0.0001517700000000, 0.0013597800000000 ] - [ 0.0001611400000000, 0.0013330500000000, 0.0015924600000000 ] - [ 0.0011439000000000, -0.0006614400000000, 0.0000144800000000 ] - [ 0.0005342500000000, -0.0000317400000000, 0.0008285700000000 ] - [ -0.0997060000000000, 0.0260552500000000, -0.0824500500000000 ] - [ 0.0009691700000000, 0.0036036200000000, -0.0050157000000000 ] - [ -0.0003757000000000, 0.0000851500000000, 0.0001129200000000 ] - [ 0.0028564500000000, -0.0000108300000000, 0.0009134100000000 ] - [ 0.0004703500000000, 0.0001258100000000, 0.0051740500000000 ] - [ 0.0014839500000000, 0.0008166500000000, -0.0003727100000000 ] - [ -0.0001451000000000, 0.0000283400000000, 0.0009961900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018029900000000, -0.0017484700000000, 0.0017531900000000 ] - [ 0.0002440600000000, 0.0001434300000000, -0.0003793500000000 ] - [ -0.0013875000000000, 0.0005129800000000, 0.0024273200000000 ] - [ 0.0005541300000000, -0.0001734700000000, -0.0004119100000000 ] - [ -0.0022959900000000, 0.0032901400000000, 0.0005833700000000 ] - [ 0.0002184200000000, 0.0008015600000000, -0.0004668900000000 ] - [ 0.0005962900000000, -0.0005069800000000, -0.0001889900000000 ] - [ 0.0006347800000000, 0.0003601500000000, 0.0053890300000000 ] - [ -0.0002943500000000, 0.0011935700000000, -0.0000181500000000 ] - [ -0.0000672100000000, 0.0001124500000000, 0.0007897200000000 ] - [ 0.0004497900000000, -0.0000556200000000, 0.0000056600000000 ] - [ -0.0006060100000000, -0.0000167900000000, -0.0010104600000000 ] - [ 0.0107742400000000, 0.0054240500000000, 0.0023561800000000 ] - [ 0.0003059600000000, 0.0002225900000000, -0.0008499300000000 ] - [ 0.0011413900000000, -0.0007491000000000, -0.0003847200000000 ] - [ 0.0016483800000000, -0.0008262700000000, -0.0051715600000000 ] - [ -0.0001723100000000, -0.0008327500000000, -0.0014759900000000 ] - [ 0.0005380800000000, -0.0013372600000000, -0.0005677300000000 ] - [ 0.0047266300000000, 0.0017737300000000, 0.0038093900000000 ] - [ -0.0001333800000000, 0.0002470300000000, -0.0000290700000000 ] - [ 0.0027889300000000, 0.0091812600000000, 0.0020236900000000 ] - [ -0.0002266800000000, 0.0002268300000000, 0.0004157300000000 ] - [ 0.0006620300000000, 0.0008581800000000, 0.0003756600000000 ] - [ -0.0004222000000000, 0.0007489400000000, -0.0005674800000000 ] - [ -0.0118373100000000, -0.0117256200000000, -0.0076878300000000 ] - [ 0.0000386300000000, -0.0001896400000000, -0.0001294900000000 ] - [ -0.0003374900000000, 0.0000722000000000, -0.0012830900000000 ] - [ 0.0003752500000000, -0.0005574900000000, 0.0002593600000000 ] - [ 0.0001325000000000, -0.0004579600000000, 0.0010700800000000 ] - [ -0.0021559300000000, 0.0004485000000000, -0.0009206800000000 ] - [ 0.0001622900000000, 0.0078537300000000, -0.0072680800000000 ] - [ 0.0000695400000000, -0.0002932600000000, -0.0003130400000000 ] - [ 0.0014932100000000, 0.0015035500000000, -0.0004473300000000 ] - [ 0.0000233100000000, 0.0003405200000000, -0.0006398600000000 ] - [ -0.0002090500000000, 0.0011819300000000, -0.0012001700000000 ] - [ 0.0004299500000000, -0.0000335200000000, -0.0005496600000000 ] - [ 0.0000923000000000, 0.0002228300000000, 0.0000524900000000 ] - [ -0.0006330800000000, 0.0014215300000000, 0.0003259800000000 ] - [ 0.0011242200000000, 0.0017220400000000, 0.0001548100000000 ] - [ 0.0000139100000000, 0.0005654200000000, 0.0000322600000000 ] - [ 0.0011088700000000, 0.0000982500000000, 0.0012860500000000 ] - [ -0.0005532900000000, 0.0000495000000000, 0.0003557300000000 ] - [ 0.0074432700000000, 0.0011734900000000, -0.0053716900000000 ] - [ -0.0001720600000000, -0.0002126000000000, -0.0008405500000000 ] - [ 0.0003195900000000, 0.0003431100000000, 0.0000504500000000 ] - [ -0.0001694800000000, 0.0006423900000000, -0.0005395900000000 ] - [ 0.0004179500000000, -0.0004076200000000, 0.0002885300000000 ] - [ -0.0036249100000000, 0.0087464500000000, -0.0067499600000000 ] - [ -0.0780181600000000, -0.3930009100000000, 0.1047766400000000 ] - [ -0.0002347400000000, 0.0000008800000000, -0.0001225500000000 ] - [ 0.0004966100000000, 0.0013681400000000, 0.0025469800000000 ] - [ -0.0017224500000000, 0.0013778800000000, -0.0002967900000000 ] - [ 0.0005502700000000, 0.0007742000000000, -0.0006383400000000 ] - [ 0.0008627400000000, 0.0027553300000000, -0.0020099000000000 ] - [ 0.0032856600000000, -0.0028629000000000, 0.0017842900000000 ] - [ -0.0005305600000000, -0.0016881600000000, -0.0022660800000000 ] - [ 0.0004058000000000, 0.0012492300000000, 0.0002291600000000 ] - [ -0.0004837300000000, 0.0012372400000000, -0.0009374300000000 ] - [ 0.0030700300000000, -0.0023622200000000, -0.0038798500000000 ] - [ -0.0002000400000000, -0.0023689000000000, -0.0004940500000000 ] - [ -0.0042448900000000, -0.0057813600000000, -0.0009479300000000 ] - [ 0.0008782200000000, -0.0019457700000000, 0.0021392600000000 ] - [ -0.0021173100000000, 0.0083668700000000, 0.0032428900000000 ] - [ 0.0003668500000000, 0.0003480100000000, -0.0001141900000000 ] - [ 0.0024518800000000, -0.0086688300000000, -0.0022216700000000 ] - [ -0.0002926600000000, 0.0000436600000000, 0.0001206100000000 ] - [ 0.0647899100000000, 0.1094233700000000, 0.0327915000000000 ] - [ -0.0000229400000000, 0.0006828100000000, -0.0004752400000000 ] - [ -0.0006586300000000, -0.0007499400000000, 0.0007157200000000 ] - [ -0.0005477700000000, -0.0023445800000000, 0.0030380500000000 ] - [ -0.0005105600000000, -0.0015505600000000, 0.0005329800000000 ] - [ -0.0003747000000000, -0.0026286400000000, 0.0009276200000000 ] - [ -0.0022079000000000, -0.0017181200000000, 0.0031309100000000 ] - [ -0.0002956700000000, 0.0006252800000000, -0.0011340000000000 ] - [ -0.0000404100000000, -0.0060922500000000, 0.0003922700000000 ] - [ -0.0001010000000000, 0.0002372800000000, 0.0010269300000000 ] - [ -0.0052511100000000, -0.0006595900000000, 0.0023250800000000 ] - [ 0.0002048300000000, 0.0007634700000000, 0.0009327600000000 ] - [ -0.0009854000000000, 0.0022497600000000, 0.0015990900000000 ] - [ -0.0012115400000000, 0.0032347600000000, 0.0020720200000000 ] - [ 0.0002449700000000, -0.0012515600000000, 0.0012622100000000 ] - [ -0.0003358400000000, -0.0004102200000000, -0.0002252100000000 ] - [ -0.0019744900000000, 0.0012128700000000, -0.0030360600000000 ] - [ 0.0016147900000000, 0.0012809500000000, 0.0007400400000000 ] - [ -0.0000248300000000, -0.0051332200000000, -0.0008306700000000 ] - [ -0.0000589000000000, -0.0001805500000000, -0.0001246600000000 ] - [ 0.0416097200000000, 0.2000254400000000, -0.0782760500000000 ] - [ -0.0000502900000000, 0.0003684600000000, 0.0001251700000000 ] - [ -0.0012768000000000, 0.0022673200000000, 0.0000520300000000 ] - [ 0.0001810800000000, 0.0017649500000000, 0.0014548900000000 ] - [ -0.0011642800000000, -0.0004029800000000, -0.0012915100000000 ] - [ 0.0003718400000000, -0.0001111900000000, -0.0005365100000000 ] - [ 0.0054900800000000, 0.0001878800000000, 0.0061020800000000 ] - [ -0.0006797200000000, -0.0002465700000000, 0.0001939500000000 ] - [ 0.0000785100000000, 0.0045950200000000, -0.0032779500000000 ] - [ 0.0006772400000000, 0.0011457900000000, -0.0003015000000000 ] - [ -0.0005764600000000, -0.0006923800000000, -0.0016306700000000 ] - [ 0.0016364300000000, -0.0017967100000000, 0.0000255400000000 ] - [ -0.0064083600000000, 0.0014701500000000, 0.0005994800000000 ] - [ 0.0007050300000000, 0.0010115500000000, 0.0017443200000000 ] - [ -0.0022520700000000, -0.0033369100000000, -0.0018952800000000 ] - [ 0.0001763700000000, -0.0004710900000000, 0.0007469500000000 ] - [ 0.0003605000000000, -0.0020027600000000, -0.0008193300000000 ] - [ 0.0003405800000000, -0.0014886300000000, -0.0005159400000000 ] - [ -0.0006589800000000, 0.0003664700000000, 0.0002751900000000 ] - [ -0.0250920300000000, 0.0742153700000000, -0.0518731700000000 ] - [ -0.0017198800000000, -0.0036022700000000, 0.0016247500000000 ] - [ 0.0005820000000000, -0.0003798000000000, 0.0000879700000000 ] - [ -0.0012333500000000, 0.0007361500000000, -0.0017773000000000 ] - [ 0.0009629000000000, 0.0008705000000000, 0.0036599900000000 ] - [ -0.0005671100000000, -0.0008840300000000, -0.0000063600000000 ] - [ 0.0003040400000000, -0.0008013400000000, 0.0005954400000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017969500000000, 0.0025512900000000, -0.0017494200000000 ] - [ -0.0002425800000000, 0.0006537500000000, 0.0003768400000000 ] - [ 0.0013883500000000, -0.0013033100000000, -0.0024382800000000 ] - [ -0.0005557100000000, -0.0006212200000000, 0.0004114100000000 ] - [ 0.0022760200000000, -0.0024816500000000, -0.0005794700000000 ] - [ -0.0002172200000000, -0.0000067900000000, 0.0004662600000000 ] - [ -0.0005976600000000, -0.0002901000000000, 0.0001894500000000 ] - [ -0.0006288500000000, -0.0011542200000000, -0.0053384900000000 ] - [ -0.0002661800000000, -0.0016424200000000, 0.0012207300000000 ] - [ -0.0005050700000000, -0.0005533200000000, 0.0004101300000000 ] - [ -0.0006848100000000, -0.0006151800000000, -0.0005177000000000 ] - [ 0.0003710300000000, -0.0006389800000000, 0.0004933000000000 ] - [ -0.0100932400000000, -0.0049461500000000, -0.0035883300000000 ] - [ 0.0002650800000000, 0.0002185900000000, -0.0003482700000000 ] - [ -0.0005600000000000, 0.0003043800000000, -0.0008177800000000 ] - [ -0.0010599600000000, 0.0004113600000000, 0.0039531500000000 ] - [ 0.0001696800000000, 0.0008335100000000, 0.0014787200000000 ] - [ -0.0005329800000000, 0.0013370100000000, 0.0005652000000000 ] - [ -0.0045107500000000, -0.0011176200000000, -0.0032936400000000 ] - [ 0.0003693400000000, 0.0004269900000000, 0.0005446600000000 ] - [ -0.0034230400000000, -0.0088013100000000, -0.0008469500000000 ] - [ -0.0003517700000000, 0.0002183100000000, 0.0007860000000000 ] - [ -0.0008914500000000, -0.0001822100000000, -0.0008885600000000 ] - [ 0.0001822800000000, -0.0000768100000000, 0.0000511000000000 ] - [ 0.0118505500000000, 0.0115953700000000, 0.0077298900000000 ] - [ -0.0000397000000000, 0.0001931300000000, 0.0001255800000000 ] - [ 0.0005847000000000, -0.0007471300000000, 0.0017933800000000 ] - [ -0.0001363400000000, -0.0001186800000000, 0.0002590800000000 ] - [ -0.0007056900000000, 0.0000147000000000, 0.0001306000000000 ] - [ 0.0015848300000000, -0.0009011500000000, 0.0021430000000000 ] - [ -0.0003550800000000, -0.0084472300000000, 0.0066548800000000 ] - [ -0.0003095300000000, -0.0003790900000000, -0.0002070800000000 ] - [ -0.0009213500000000, -0.0010537300000000, -0.0007601500000000 ] - [ 0.0005452800000000, 0.0001064000000000, -0.0005664800000000 ] - [ 0.0007708300000000, -0.0016158200000000, -0.0000092500000000 ] - [ 0.0001434400000000, -0.0004162900000000, -0.0006540100000000 ] - [ -0.0000907700000000, -0.0002252900000000, -0.0000520700000000 ] - [ 0.0006431800000000, -0.0014146500000000, -0.0003112200000000 ] - [ -0.0008797600000000, -0.0010496300000000, 0.0003539200000000 ] - [ 0.0002224200000000, 0.0001046300000000, 0.0004874300000000 ] - [ -0.0016719000000000, 0.0003394900000000, -0.0000843700000000 ] - [ -0.0000225000000000, 0.0003909700000000, 0.0008460300000000 ] - [ -0.0076930600000000, -0.0004598500000000, 0.0048592500000000 ] - [ -0.0000680000000000, 0.0008791600000000, 0.0003181600000000 ] - [ -0.0003186300000000, -0.0003433600000000, -0.0000494300000000 ] - [ 0.0001711100000000, -0.0006448700000000, 0.0005449800000000 ] - [ -0.0001774100000000, -0.0002624500000000, 0.0002264600000000 ] - [ 0.0039060200000000, -0.0094819600000000, 0.0073691900000000 ] - [ 0.0773773500000000, 0.3835317300000000, -0.0956702500000000 ] - [ -0.0004946400000000, 0.0003290900000000, 0.0002052300000000 ] - [ -0.0012327400000000, -0.0016992700000000, -0.0024754200000000 ] - [ 0.0009828400000000, -0.0016967200000000, 0.0003760000000000 ] - [ 0.0001807500000000, -0.0011013100000000, 0.0005586400000000 ] - [ -0.0001239100000000, -0.0030831500000000, 0.0019477000000000 ] - [ -0.0025529500000000, 0.0031922800000000, -0.0018523800000000 ] - [ 0.0012486700000000, 0.0019918700000000, 0.0021556000000000 ] - [ -0.0011383600000000, -0.0009210200000000, -0.0001499800000000 ] - [ -0.0002494800000000, -0.0009022600000000, 0.0010081100000000 ] - [ -0.0038179200000000, 0.0020243700000000, 0.0039659100000000 ] - [ -0.0005296000000000, 0.0020211600000000, 0.0005651600000000 ] - [ 0.0049481800000000, 0.0054312000000000, 0.0008508000000000 ] - [ -0.0001404400000000, 0.0016086500000000, -0.0022042800000000 ] - [ 0.0028534000000000, -0.0080663800000000, -0.0033548300000000 ] - [ 0.0003708500000000, -0.0000270600000000, 0.0000377400000000 ] - [ -0.0027083100000000, 0.0091366700000000, 0.0023293800000000 ] - [ 0.0000493600000000, 0.0003776300000000, -0.0000249300000000 ] - [ -0.0686690000000000, -0.1105969200000000, -0.0366743300000000 ] - [ 0.0001955500000000, 0.0002569500000000, -0.0011404000000000 ] - [ 0.0004924300000000, -0.0001929300000000, 0.0009049900000000 ] - [ 0.0003747000000000, 0.0013934600000000, -0.0014357900000000 ] - [ 0.0002626800000000, 0.0011326100000000, -0.0004391200000000 ] - [ 0.0001347700000000, 0.0022100000000000, -0.0008384800000000 ] - [ 0.0023731500000000, 0.0007855800000000, -0.0047608100000000 ] - [ 0.0004688700000000, -0.0015594200000000, -0.0004823300000000 ] - [ -0.0001549800000000, 0.0070260100000000, 0.0012363900000000 ] - [ -0.0000706200000000, 0.0007063800000000, 0.0005914800000000 ] - [ 0.0048430000000000, 0.0005487000000000, -0.0018616200000000 ] - [ -0.0006097100000000, -0.0008771900000000, -0.0004735500000000 ] - [ 0.0012360200000000, -0.0026603000000000, -0.0016938200000000 ] - [ 0.0014334900000000, -0.0036346300000000, -0.0021391500000000 ] - [ -0.0006530200000000, 0.0013608600000000, -0.0008034800000000 ] - [ -0.0000731300000000, 0.0005333400000000, 0.0006737100000000 ] - [ 0.0023707400000000, -0.0013198700000000, 0.0025708700000000 ] - [ -0.0011928100000000, -0.0014032000000000, -0.0011764000000000 ] - [ 0.0004310300000000, 0.0052588100000000, 0.0004022900000000 ] - [ 0.0004619900000000, 0.0002982300000000, -0.0003344600000000 ] - [ -0.0376022700000000, -0.1883034300000000, 0.0709821200000000 ] - [ 0.0002921400000000, 0.0000440700000000, -0.0002134200000000 ] - [ 0.0010286200000000, -0.0018516000000000, 0.0000312200000000 ] - [ -0.0004254200000000, -0.0013283600000000, -0.0013512600000000 ] - [ 0.0013323100000000, 0.0013467600000000, -0.0003295900000000 ] - [ -0.0001984800000000, 0.0010558100000000, -0.0010842400000000 ] - [ -0.0056404400000000, -0.0011274200000000, -0.0044560800000000 ] - [ 0.0005017100000000, -0.0006986600000000, 0.0014223000000000 ] - [ -0.0003187000000000, -0.0049917900000000, 0.0033606800000000 ] - [ -0.0009044900000000, -0.0015456500000000, 0.0003944000000000 ] - [ 0.0007456200000000, -0.0002489700000000, 0.0000079700000000 ] - [ -0.0014641700000000, 0.0008344900000000, -0.0016495500000000 ] - [ 0.0062118200000000, -0.0005305200000000, 0.0010220200000000 ] - [ -0.0008747200000000, -0.0000702300000000, -0.0001208600000000 ] - [ 0.0018504100000000, 0.0031963200000000, 0.0023552200000000 ] - [ -0.0005833900000000, 0.0003455200000000, -0.0002951700000000 ] - [ -0.0001189700000000, 0.0015881400000000, 0.0007297000000000 ] - [ -0.0000984700000000, 0.0010713700000000, 0.0004248900000000 ] - [ 0.0002498600000000, -0.0002470300000000, 0.0001782200000000 ] - [ 0.0248030500000000, -0.0734233400000000, 0.0526567600000000 ] - [ 0.0021412300000000, 0.0034807000000000, -0.0020963300000000 ] - [ -0.0001756800000000, 0.0002592000000000, -0.0005450800000000 ] - [ 0.0016374500000000, -0.0006094800000000, 0.0013105700000000 ] - [ -0.0005442800000000, -0.0007400500000000, -0.0040548900000000 ] - [ 0.0008097300000000, 0.0012909200000000, -0.0000832500000000 ] - [ -0.0000627400000000, 0.0012027300000000, -0.0006783600000000 ]- atom: 49 displacement: [ -0.0067650466215991, 0.0000000000000000, 0.0073643834913447 ] forces: - [ -0.0037423300000000, 0.0026625000000000, -0.0016603600000000 ] - [ -0.0001439500000000, 0.0003687400000000, 0.0008662500000000 ] - [ 0.0007767500000000, 0.0004508400000000, 0.0007131300000000 ] - [ -0.0003550500000000, -0.0006584600000000, 0.0000229700000000 ] - [ 0.0015038500000000, -0.0007726200000000, -0.0009464100000000 ] - [ -0.0001406600000000, 0.0002163500000000, 0.0004912900000000 ] - [ -0.0002977300000000, -0.0003878900000000, 0.0002226800000000 ] - [ 0.0010482200000000, 0.0022774100000000, -0.0004132000000000 ] - [ -0.0004127400000000, -0.0008492400000000, 0.0011765500000000 ] - [ -0.0005064600000000, -0.0000764100000000, 0.0003769900000000 ] - [ -0.0003569100000000, -0.0003978800000000, -0.0003548000000000 ] - [ 0.0001220600000000, -0.0006803300000000, 0.0005956900000000 ] - [ -0.0060804300000000, -0.0033490100000000, -0.0027669100000000 ] - [ 0.0001926100000000, 0.0002814100000000, -0.0000149700000000 ] - [ -0.0002663600000000, 0.0000708400000000, -0.0005973700000000 ] - [ -0.0003111300000000, -0.0020627200000000, 0.0074550200000000 ] - [ 0.0001257000000000, 0.0003350300000000, 0.0011064100000000 ] - [ -0.0012867800000000, 0.0005210300000000, -0.0007662600000000 ] - [ -0.0018908300000000, 0.0003298200000000, 0.0000376800000000 ] - [ 0.0003537100000000, 0.0003708700000000, 0.0006580700000000 ] - [ -0.0011067000000000, -0.0024250000000000, 0.0001404600000000 ] - [ -0.0003283500000000, 0.0002168700000000, 0.0008789600000000 ] - [ -0.0006629400000000, 0.0001556300000000, -0.0009468500000000 ] - [ 0.0000885100000000, 0.0000958100000000, 0.0001845500000000 ] - [ 0.0106930400000000, 0.0023017200000000, 0.0041967100000000 ] - [ -0.0000455900000000, 0.0000885800000000, 0.0002074200000000 ] - [ 0.0002638100000000, -0.0005202600000000, 0.0013553700000000 ] - [ -0.0002348500000000, -0.0001534100000000, -0.0001086400000000 ] - [ -0.0003309700000000, -0.0000591900000000, 0.0006118800000000 ] - [ 0.0010401000000000, -0.0001491300000000, 0.0029576000000000 ] - [ -0.0013549300000000, -0.0047601700000000, 0.0051212000000000 ] - [ -0.0004560000000000, -0.0002411800000000, -0.0000096300000000 ] - [ -0.0000192800000000, -0.0000994600000000, -0.0008814300000000 ] - [ 0.0004091400000000, 0.0001530500000000, -0.0002760000000000 ] - [ 0.0006643600000000, -0.0009941800000000, -0.0000445400000000 ] - [ 0.0002583200000000, -0.0002823300000000, -0.0006800800000000 ] - [ -0.0000040600000000, -0.0000902400000000, 0.0001698900000000 ] - [ 0.0001660100000000, -0.0009724600000000, -0.0008599300000000 ] - [ -0.0005653400000000, -0.0003211000000000, 0.0003509000000000 ] - [ 0.0001477600000000, 0.0005267000000000, 0.0005894800000000 ] - [ -0.0010188800000000, 0.0002270500000000, 0.0000557500000000 ] - [ -0.0000330400000000, 0.0003726900000000, 0.0012639600000000 ] - [ -0.0089492500000000, -0.0043471500000000, 0.0002761800000000 ] - [ -0.0001392300000000, 0.0006421900000000, 0.0003330700000000 ] - [ -0.0002467400000000, -0.0001330400000000, -0.0000418400000000 ] - [ 0.0000834200000000, -0.0003722100000000, 0.0004707700000000 ] - [ -0.0000442200000000, -0.0003055200000000, 0.0004180100000000 ] - [ 0.0013529600000000, -0.0052721100000000, 0.0009611300000000 ] - [ 0.1250565400000000, 0.1246124700000000, -0.2211060700000000 ] - [ -0.0004033300000000, -0.0000421300000000, 0.0005686300000000 ] - [ -0.0004915700000000, -0.0008297000000000, -0.0009585500000000 ] - [ 0.0011712500000000, -0.0014299500000000, 0.0005635900000000 ] - [ 0.0002528500000000, -0.0007291700000000, 0.0005122500000000 ] - [ -0.0008440000000000, -0.0019595000000000, -0.0002930600000000 ] - [ -0.0006477700000000, 0.0007951800000000, -0.0007609100000000 ] - [ 0.0012158100000000, 0.0011897300000000, 0.0019838000000000 ] - [ -0.0008549500000000, -0.0002156600000000, -0.0004893000000000 ] - [ 0.0000917600000000, -0.0004688400000000, 0.0011825800000000 ] - [ -0.0018129400000000, 0.0003335900000000, 0.0018828700000000 ] - [ -0.0014599300000000, 0.0051107100000000, 0.0022485900000000 ] - [ 0.0032131800000000, 0.0022813000000000, 0.0014036600000000 ] - [ 0.0002805800000000, 0.0010793900000000, -0.0014497800000000 ] - [ 0.0011576900000000, -0.0039496700000000, -0.0016245800000000 ] - [ 0.0004002500000000, 0.0002240800000000, 0.0002151300000000 ] - [ -0.0014107900000000, 0.0038656400000000, 0.0020732100000000 ] - [ -0.0000046900000000, 0.0002076400000000, -0.0002297400000000 ] - [ -0.0564977100000000, -0.0180674600000000, 0.0294786300000000 ] - [ 0.0001193700000000, 0.0004003300000000, -0.0012609600000000 ] - [ 0.0003064500000000, -0.0003226100000000, 0.0007438400000000 ] - [ 0.0006568500000000, 0.0015916500000000, -0.0003576400000000 ] - [ 0.0002349400000000, 0.0004536300000000, -0.0004080200000000 ] - [ 0.0002959000000000, 0.0008377700000000, -0.0000770200000000 ] - [ 0.0010975600000000, 0.0001602000000000, -0.0027492900000000 ] - [ 0.0014091200000000, -0.0025670900000000, -0.0003102200000000 ] - [ 0.0009506000000000, 0.0040366200000000, 0.0014546900000000 ] - [ -0.0000454600000000, 0.0004624800000000, 0.0003976100000000 ] - [ 0.0021051300000000, 0.0004384500000000, -0.0007390100000000 ] - [ -0.0006104900000000, -0.0014946600000000, -0.0016022400000000 ] - [ 0.0010489200000000, -0.0011313800000000, -0.0013242000000000 ] - [ 0.0043399300000000, -0.0028475400000000, -0.0040822500000000 ] - [ -0.0005315400000000, 0.0006758000000000, -0.0009649400000000 ] - [ -0.0000596400000000, 0.0001413900000000, 0.0009459400000000 ] - [ 0.0009301000000000, -0.0009285100000000, 0.0019309000000000 ] - [ -0.0008766100000000, -0.0005453400000000, -0.0017504000000000 ] - [ 0.0005470400000000, 0.0030821400000000, -0.0003679200000000 ] - [ 0.0003489300000000, 0.0000291500000000, -0.0004914000000000 ] - [ -0.0595613400000000, -0.0784460600000000, 0.0833179400000000 ] - [ 0.0004195900000000, 0.0002925600000000, -0.0005571500000000 ] - [ 0.0004065300000000, -0.0002079800000000, 0.0005048600000000 ] - [ -0.0003603500000000, -0.0006487000000000, -0.0012507600000000 ] - [ 0.0008547500000000, 0.0008336800000000, -0.0003536400000000 ] - [ -0.0002804400000000, 0.0005305400000000, -0.0014905600000000 ] - [ -0.0031866000000000, -0.0005846400000000, -0.0028550100000000 ] - [ 0.0003123700000000, -0.0007340800000000, 0.0011660300000000 ] - [ -0.0007298200000000, -0.0024136500000000, 0.0006557300000000 ] - [ -0.0010944600000000, -0.0011081600000000, 0.0001525800000000 ] - [ 0.0002495100000000, -0.0003356400000000, -0.0006884000000000 ] - [ -0.0019687100000000, 0.0020690800000000, -0.0021453900000000 ] - [ 0.0009577000000000, 0.0003665300000000, 0.0017681500000000 ] - [ -0.0006440500000000, 0.0003032500000000, -0.0002549000000000 ] - [ 0.0008911400000000, 0.0015112900000000, 0.0010455100000000 ] - [ -0.0006953700000000, 0.0002271500000000, -0.0004796800000000 ] - [ -0.0001484200000000, 0.0005914900000000, 0.0000973300000000 ] - [ -0.0003322700000000, 0.0008218600000000, 0.0005017700000000 ] - [ 0.0000123900000000, -0.0000263200000000, -0.0002069600000000 ] - [ -0.0056054300000000, -0.0217718300000000, 0.0971894100000000 ] - [ 0.0011265700000000, 0.0013560200000000, 0.0004068800000000 ] - [ 0.0000790200000000, 0.0000952000000000, -0.0007981800000000 ] - [ 0.0007677500000000, -0.0001578000000000, 0.0003655600000000 ] - [ -0.0005392400000000, -0.0003831800000000, -0.0024474900000000 ] - [ 0.0004544700000000, 0.0005660300000000, 0.0001384200000000 ] - [ -0.0000231900000000, 0.0008408600000000, -0.0008673100000000 ]- atom: 49 displacement: [ 0.0067650466215991, 0.0000000000000000, -0.0073643834913447 ] forces: - [ 0.0037901800000000, -0.0018917100000000, 0.0016741500000000 ] - [ 0.0001451100000000, 0.0004245800000000, -0.0008548200000000 ] - [ -0.0007838900000000, -0.0012614200000000, -0.0007164900000000 ] - [ 0.0003507300000000, -0.0001428100000000, -0.0000240900000000 ] - [ -0.0014948000000000, 0.0015709300000000, 0.0009362200000000 ] - [ 0.0001385100000000, 0.0005829900000000, -0.0004932800000000 ] - [ 0.0003023000000000, -0.0004082700000000, -0.0002224000000000 ] - [ -0.0010312700000000, -0.0030613400000000, 0.0004094400000000 ] - [ -0.0001834800000000, 0.0003992500000000, 0.0000309400000000 ] - [ -0.0000814400000000, -0.0003687000000000, 0.0008248800000000 ] - [ 0.0001170200000000, -0.0002666600000000, -0.0001672800000000 ] - [ -0.0003584900000000, 0.0000182000000000, -0.0011268400000000 ] - [ 0.0066885500000000, 0.0038530600000000, 0.0015999200000000 ] - [ 0.0003924600000000, 0.0001723700000000, -0.0011796300000000 ] - [ 0.0008577100000000, -0.0005262900000000, -0.0006052200000000 ] - [ 0.0009108900000000, 0.0015764600000000, -0.0085617400000000 ] - [ -0.0001293500000000, -0.0003365400000000, -0.0011120600000000 ] - [ 0.0012714200000000, -0.0005175500000000, 0.0007454100000000 ] - [ 0.0021398700000000, 0.0003164400000000, 0.0004830300000000 ] - [ -0.0001149400000000, 0.0002886000000000, -0.0001399600000000 ] - [ 0.0005249900000000, 0.0028909300000000, 0.0010493900000000 ] - [ -0.0002583400000000, 0.0002314700000000, 0.0003214900000000 ] - [ 0.0004158900000000, 0.0005094300000000, 0.0004227300000000 ] - [ -0.0003290800000000, 0.0005700400000000, -0.0007047600000000 ] - [ -0.0107375500000000, -0.0023223100000000, -0.0040964700000000 ] - [ 0.0000406900000000, -0.0000908500000000, -0.0002078300000000 ] - [ -0.0000290300000000, -0.0001405900000000, -0.0008301300000000 ] - [ 0.0004739700000000, -0.0005060700000000, 0.0006277800000000 ] - [ -0.0002548000000000, -0.0003956800000000, 0.0005920200000000 ] - [ -0.0016134700000000, -0.0003209000000000, -0.0017441800000000 ] - [ 0.0010884100000000, 0.0041780000000000, -0.0056610500000000 ] - [ 0.0002105700000000, -0.0004143900000000, -0.0005099500000000 ] - [ 0.0006161900000000, 0.0005518300000000, -0.0003310300000000 ] - [ 0.0001799300000000, 0.0002993300000000, -0.0009281800000000 ] - [ -0.0000718200000000, 0.0005381600000000, -0.0011523200000000 ] - [ 0.0003304800000000, -0.0001687200000000, -0.0005218100000000 ] - [ 0.0000026200000000, 0.0000934900000000, -0.0001678300000000 ] - [ -0.0001712000000000, 0.0009752200000000, 0.0008563400000000 ] - [ 0.0008018700000000, 0.0009862700000000, 0.0001791800000000 ] - [ 0.0000966500000000, 0.0001422700000000, -0.0000657200000000 ] - [ 0.0004260000000000, 0.0002291200000000, 0.0011504000000000 ] - [ -0.0005499600000000, 0.0000835800000000, -0.0000560500000000 ] - [ 0.0085957500000000, 0.0049260700000000, -0.0008068900000000 ] - [ -0.0001038800000000, 0.0000196600000000, -0.0008562100000000 ] - [ 0.0002481800000000, 0.0001343800000000, 0.0000429900000000 ] - [ -0.0000823800000000, 0.0003701000000000, -0.0004724400000000 ] - [ 0.0002855400000000, -0.0003600400000000, 0.0001054900000000 ] - [ -0.0010955800000000, 0.0046182600000000, -0.0004689000000000 ] - [ -0.1277284400000000, -0.1279796400000000, 0.2221953900000000 ] - [ -0.0003324500000000, 0.0003476800000000, -0.0004739600000000 ] - [ -0.0002288400000000, 0.0005258300000000, 0.0010810100000000 ] - [ -0.0019184600000000, 0.0011241800000000, -0.0004767000000000 ] - [ 0.0004861200000000, 0.0004189400000000, -0.0005994300000000 ] - [ 0.0015695800000000, 0.0016377000000000, 0.0001907000000000 ] - [ 0.0013912200000000, -0.0004935000000000, 0.0006651100000000 ] - [ -0.0004802000000000, -0.0008733400000000, -0.0020737000000000 ] - [ 0.0001222800000000, 0.0005346400000000, 0.0005770600000000 ] - [ -0.0008255800000000, 0.0007800800000000, -0.0010896200000000 ] - [ 0.0010836700000000, -0.0006393100000000, -0.0018033500000000 ] - [ 0.0007070100000000, -0.0053042000000000, -0.0021124100000000 ] - [ -0.0024723700000000, -0.0026024300000000, -0.0014791600000000 ] - [ 0.0004413600000000, -0.0014059500000000, 0.0013541800000000 ] - [ -0.0004280200000000, 0.0042580500000000, 0.0015346000000000 ] - [ 0.0003281500000000, 0.0000975600000000, -0.0003063700000000 ] - [ 0.0011524400000000, -0.0034278200000000, -0.0019785900000000 ] - [ -0.0002581200000000, 0.0002375500000000, 0.0003126200000000 ] - [ 0.0572694600000000, 0.0191972100000000, -0.0311889900000000 ] - [ 0.0000337900000000, 0.0005145700000000, -0.0003584600000000 ] - [ -0.0004666300000000, -0.0005853700000000, 0.0008839000000000 ] - [ -0.0008221800000000, -0.0024824800000000, 0.0019826400000000 ] - [ -0.0005033900000000, -0.0009207200000000, 0.0005046200000000 ] - [ -0.0005565200000000, -0.0012847200000000, 0.0001699500000000 ] - [ -0.0009467300000000, -0.0010758200000000, 0.0011260200000000 ] - [ -0.0012357900000000, 0.0016149700000000, -0.0013088600000000 ] - [ -0.0010872800000000, -0.0031152400000000, 0.0001685300000000 ] - [ -0.0001100900000000, 0.0004377900000000, 0.0012257900000000 ] - [ -0.0024976700000000, -0.0005639900000000, 0.0012316900000000 ] - [ 0.0002114700000000, 0.0013467900000000, 0.0020581400000000 ] - [ -0.0007835100000000, 0.0006617800000000, 0.0012293300000000 ] - [ -0.0039950200000000, 0.0023278400000000, 0.0039066300000000 ] - [ 0.0001513600000000, -0.0005673200000000, 0.0014501400000000 ] - [ -0.0003308200000000, -0.0000359000000000, -0.0004571200000000 ] - [ -0.0005294900000000, 0.0008102200000000, -0.0024183200000000 ] - [ 0.0012528100000000, 0.0004381200000000, 0.0012428800000000 ] - [ -0.0001523600000000, -0.0029552400000000, -0.0001289600000000 ] - [ 0.0000378300000000, 0.0000855000000000, 0.0000124800000000 ] - [ 0.0600174400000000, 0.0827620400000000, -0.0845600900000000 ] - [ -0.0001369500000000, 0.0001744300000000, 0.0004587400000000 ] - [ -0.0006811200000000, 0.0006770000000000, -0.0003993600000000 ] - [ 0.0000900100000000, 0.0011155800000000, 0.0013531600000000 ] - [ -0.0007012200000000, 0.0000664400000000, -0.0012766600000000 ] - [ 0.0004309200000000, 0.0003747100000000, -0.0001347100000000 ] - [ 0.0030395100000000, -0.0003260700000000, 0.0044637100000000 ] - [ -0.0004533800000000, -0.0001678200000000, 0.0004573500000000 ] - [ 0.0004473900000000, 0.0019609500000000, -0.0005831200000000 ] - [ 0.0008349800000000, 0.0006601800000000, -0.0000636400000000 ] - [ -0.0000983400000000, -0.0005669100000000, -0.0009427300000000 ] - [ 0.0021432100000000, -0.0030029200000000, 0.0005382300000000 ] - [ -0.0011148300000000, 0.0005514100000000, -0.0001227400000000 ] - [ 0.0005015100000000, 0.0005985300000000, 0.0018934400000000 ] - [ -0.0013091700000000, -0.0016600100000000, -0.0005958500000000 ] - [ 0.0003105000000000, -0.0003485000000000, 0.0009690100000000 ] - [ 0.0004165700000000, -0.0010574900000000, -0.0002017500000000 ] - [ 0.0006126900000000, -0.0012866900000000, -0.0005931700000000 ] - [ -0.0003958400000000, 0.0001492900000000, 0.0006939000000000 ] - [ 0.0063469300000000, 0.0215641900000000, -0.0965615900000000 ] - [ -0.0007384000000000, -0.0014564700000000, -0.0008657800000000 ] - [ 0.0002995500000000, -0.0001977200000000, 0.0003068000000000 ] - [ -0.0003804500000000, 0.0002742100000000, -0.0008481800000000 ] - [ 0.0009028800000000, 0.0004975800000000, 0.0019570500000000 ] - [ -0.0001964400000000, -0.0001117700000000, -0.0002311600000000 ] - [ 0.0002957300000000, -0.0003778600000000, 0.0007735000000000 ]- atom: 65 displacement: [ 0.0099997337876960, 0.0000000000000000, 0.0000729669460111 ] forces: - [ -0.0010956100000000, -0.0014098100000000, 0.0004589700000000 ] - [ -0.0000498000000000, 0.0006430800000000, 0.0001746800000000 ] - [ 0.0017452900000000, 0.0000505100000000, -0.0010102900000000 ] - [ -0.0012506200000000, -0.0003829700000000, 0.0003280800000000 ] - [ -0.0023559000000000, -0.0022948100000000, -0.0002517900000000 ] - [ 0.0000389900000000, 0.0005401300000000, -0.0002438600000000 ] - [ -0.0006197700000000, -0.0003933600000000, 0.0002065300000000 ] - [ 0.0013089800000000, -0.0002395200000000, -0.0007958600000000 ] - [ 0.0008485900000000, -0.0000363500000000, 0.0007376900000000 ] - [ -0.0012526700000000, -0.0006464400000000, 0.0008276500000000 ] - [ -0.0010143900000000, -0.0003081100000000, -0.0001737400000000 ] - [ 0.0014551400000000, -0.0002519100000000, -0.0003848900000000 ] - [ 0.0005513500000000, 0.0030496600000000, -0.0002938500000000 ] - [ 0.0000642400000000, 0.0001800300000000, -0.0005577100000000 ] - [ -0.0001544300000000, -0.0002839800000000, -0.0003292600000000 ] - [ 0.0009010000000000, 0.0006293100000000, -0.0003969800000000 ] - [ 0.0002506800000000, 0.0000400500000000, 0.0000638000000000 ] - [ -0.0004450000000000, 0.0000746100000000, 0.0000634700000000 ] - [ -0.0005226400000000, 0.0011967400000000, -0.0001750600000000 ] - [ -0.0000468300000000, 0.0000462600000000, -0.0001611800000000 ] - [ 0.0189337600000000, -0.0053295800000000, 0.0024446400000000 ] - [ -0.0007645100000000, 0.0001905500000000, 0.0004893700000000 ] - [ -0.0030179500000000, 0.0011604800000000, -0.0016562100000000 ] - [ -0.0001476400000000, 0.0001585900000000, -0.0004511800000000 ] - [ 0.0003813500000000, 0.0003442100000000, -0.0002693700000000 ] - [ -0.0003201400000000, 0.0000657100000000, -0.0001969400000000 ] - [ 0.0004688500000000, -0.0005373300000000, 0.0001194600000000 ] - [ -0.0006196000000000, -0.0003130200000000, 0.0002742800000000 ] - [ -0.0007060400000000, 0.0000201700000000, 0.0005750900000000 ] - [ 0.0004323900000000, -0.0008467900000000, 0.0003553600000000 ] - [ 0.0009311200000000, -0.0003973700000000, 0.0007885200000000 ] - [ -0.0005955400000000, -0.0004021900000000, -0.0002725300000000 ] - [ -0.0015793000000000, 0.0004695700000000, -0.0010456400000000 ] - [ 0.0007580900000000, 0.0002261700000000, -0.0009958300000000 ] - [ 0.0003127500000000, -0.0006550400000000, -0.0012758500000000 ] - [ -0.0006321800000000, -0.0001482800000000, -0.0008000500000000 ] - [ -0.0003716000000000, -0.0000807000000000, -0.0001884400000000 ] - [ 0.0127691900000000, -0.0034611800000000, 0.0032139100000000 ] - [ -0.0013871000000000, 0.0007133800000000, 0.0025515300000000 ] - [ 0.0000705100000000, -0.0001093700000000, 0.0007365600000000 ] - [ -0.0012161500000000, 0.0004356800000000, 0.0007395800000000 ] - [ -0.0000387200000000, 0.0001528900000000, 0.0005051000000000 ] - [ -0.0006878800000000, 0.0019623600000000, 0.0000092000000000 ] - [ -0.0000965000000000, 0.0002945200000000, -0.0001528900000000 ] - [ -0.0011896900000000, -0.0000382300000000, 0.0005016800000000 ] - [ 0.0006494300000000, -0.0003295200000000, 0.0007788400000000 ] - [ -0.0004362500000000, -0.0002857000000000, 0.0002945500000000 ] - [ 0.0070194300000000, -0.0012581900000000, -0.0016049800000000 ] - [ 0.0029063900000000, 0.0027218700000000, 0.0013366300000000 ] - [ -0.0007463100000000, -0.0000035700000000, -0.0001382700000000 ] - [ -0.0020517900000000, -0.0009458600000000, -0.0028094800000000 ] - [ -0.0021523500000000, -0.0003456900000000, -0.0023918500000000 ] - [ 0.0001349800000000, -0.0012566800000000, 0.0009690900000000 ] - [ 0.0005113100000000, -0.0014713300000000, 0.0056930300000000 ] - [ -0.0009643200000000, 0.0008539200000000, -0.0008228300000000 ] - [ 0.0006619800000000, -0.0000246600000000, 0.0000042200000000 ] - [ -0.0024058700000000, -0.0009802700000000, -0.0010885600000000 ] - [ -0.0001042200000000, 0.0004839800000000, -0.0000360900000000 ] - [ 0.0007865000000000, 0.0000702100000000, 0.0016722400000000 ] - [ -0.0003784500000000, 0.0002172700000000, 0.0005302500000000 ] - [ 0.0003371500000000, 0.0000631300000000, -0.0004462800000000 ] - [ -0.0006100300000000, 0.0000488600000000, -0.0015719200000000 ] - [ 0.0695815700000000, -0.0388140700000000, -0.0165276100000000 ] - [ -0.0001689900000000, 0.0003328700000000, -0.0001625500000000 ] - [ -0.1063484000000000, 0.0910437000000000, 0.0008994600000000 ] - [ 0.0004245800000000, 0.0001594600000000, 0.0000197100000000 ] - [ -0.0010154300000000, -0.0043941700000000, -0.0009662300000000 ] - [ 0.0005495000000000, 0.0006101600000000, -0.0006690400000000 ] - [ 0.0008097300000000, -0.0002276100000000, 0.0002930000000000 ] - [ -0.0010994700000000, -0.0017822900000000, -0.0022311900000000 ] - [ 0.0001984700000000, -0.0000098700000000, -0.0014990000000000 ] - [ 0.0002093800000000, 0.0013498300000000, -0.0019302800000000 ] - [ -0.0011365400000000, 0.0000591700000000, -0.0011941400000000 ] - [ 0.0007724200000000, -0.0003316100000000, -0.0011384000000000 ] - [ 0.0088979500000000, -0.0433977700000000, -0.0021393600000000 ] - [ 0.0004507100000000, 0.0004752800000000, 0.0008532200000000 ] - [ 0.0002395800000000, -0.0009659500000000, -0.0016667600000000 ] - [ -0.0004579700000000, -0.0001395500000000, -0.0000136300000000 ] - [ -0.0000952700000000, -0.0004123100000000, -0.0008240800000000 ] - [ 0.0001762700000000, -0.0009997300000000, -0.0004319700000000 ] - [ -0.0006409000000000, 0.0000859000000000, 0.0006784700000000 ] - [ 0.0015450000000000, 0.0002122000000000, 0.0008000100000000 ] - [ 0.0015293300000000, -0.0012221700000000, 0.0013545000000000 ] - [ 0.0003702800000000, -0.0001603800000000, -0.0000398300000000 ] - [ -0.0163484200000000, 0.0090043800000000, 0.0088710400000000 ] - [ 0.0010219700000000, 0.0001747200000000, -0.0001511600000000 ] - [ -0.0021502700000000, -0.0021237500000000, -0.0000477600000000 ] - [ 0.0005299900000000, 0.0003108900000000, -0.0000428300000000 ] - [ 0.0010293600000000, -0.0001158200000000, -0.0000156000000000 ] - [ -0.0004744800000000, 0.0003330600000000, 0.0001815400000000 ] - [ 0.0027778300000000, 0.0008249600000000, -0.0006409100000000 ] - [ -0.0003766700000000, 0.0005809200000000, -0.0009601300000000 ] - [ -0.0005164000000000, -0.0003138700000000, 0.0010976100000000 ] - [ 0.0010478300000000, -0.0003455700000000, 0.0013705700000000 ] - [ 0.0000564400000000, -0.0006094800000000, 0.0004178100000000 ] - [ 0.0000478800000000, -0.0003525300000000, 0.0008813100000000 ] - [ 0.0016793500000000, -0.0008962000000000, 0.0003226500000000 ] - [ 0.0004400200000000, 0.0007371400000000, 0.0045847000000000 ] - [ 0.0013968800000000, -0.0005622500000000, 0.0012788100000000 ] - [ -0.0005214400000000, 0.0005759300000000, 0.0009784700000000 ] - [ 0.0030466500000000, -0.0001466600000000, 0.0037580700000000 ] - [ 0.0012464900000000, 0.0004142500000000, 0.0021478500000000 ] - [ 0.0004667500000000, 0.0005336200000000, 0.0011602300000000 ] - [ 0.0022946300000000, -0.0003487400000000, 0.0025929400000000 ] - [ 0.0003259000000000, -0.0000285800000000, 0.0003064600000000 ] - [ -0.0024972300000000, -0.0002799500000000, -0.0003017600000000 ] - [ 0.0057595300000000, -0.0017092000000000, -0.0049778500000000 ] - [ -0.0002052300000000, 0.0003638500000000, -0.0006024100000000 ] - [ 0.0014124000000000, 0.0000495600000000, 0.0000098000000000 ] - [ -0.0006490400000000, -0.0000572200000000, -0.0001803000000000 ] - [ 0.0018212500000000, 0.0008079900000000, -0.0000971300000000 ] - [ -0.0006553700000000, 0.0000713800000000, 0.0001393000000000 ]- atom: 65 displacement: [ -0.0099997337876960, 0.0000000000000000, -0.0000729669460111 ] forces: - [ 0.0010953700000000, 0.0022023400000000, -0.0004572900000000 ] - [ 0.0000484000000000, 0.0001599800000000, -0.0001769800000000 ] - [ -0.0017484400000000, -0.0008403000000000, 0.0010108100000000 ] - [ 0.0012531200000000, -0.0004210600000000, -0.0003307700000000 ] - [ 0.0023549900000000, 0.0031201800000000, 0.0002631800000000 ] - [ -0.0000353800000000, 0.0002629700000000, 0.0002405000000000 ] - [ 0.0006194400000000, -0.0004116400000000, -0.0002060000000000 ] - [ -0.0013111300000000, -0.0005709800000000, 0.0007985000000000 ] - [ -0.0014237300000000, -0.0004260300000000, 0.0004362900000000 ] - [ 0.0006600500000000, 0.0001916800000000, 0.0003675800000000 ] - [ 0.0007734900000000, -0.0003520900000000, -0.0003567200000000 ] - [ -0.0017005300000000, -0.0004006100000000, -0.0001489100000000 ] - [ 0.0000469700000000, -0.0026237800000000, -0.0009020900000000 ] - [ 0.0005348200000000, 0.0002838100000000, -0.0006405400000000 ] - [ 0.0007565100000000, -0.0001776300000000, -0.0008670600000000 ] - [ -0.0003022300000000, -0.0010888400000000, -0.0008010000000000 ] - [ -0.0002504800000000, -0.0000419500000000, -0.0000661200000000 ] - [ 0.0004426600000000, -0.0000730300000000, -0.0000647400000000 ] - [ 0.0007655300000000, -0.0005456600000000, 0.0007116800000000 ] - [ 0.0002914100000000, 0.0006126300000000, 0.0006935200000000 ] - [ -0.0207297300000000, 0.0064140600000000, -0.0015447700000000 ] - [ 0.0001675100000000, 0.0002693400000000, 0.0007069200000000 ] - [ 0.0027926100000000, -0.0004978800000000, 0.0011377700000000 ] - [ -0.0000991300000000, 0.0005020000000000, -0.0000844000000000 ] - [ -0.0003831500000000, -0.0003504100000000, 0.0002751400000000 ] - [ 0.0003182800000000, -0.0000656700000000, 0.0001937500000000 ] - [ -0.0002255000000000, -0.0001282100000000, 0.0004092800000000 ] - [ 0.0008615900000000, -0.0003489800000000, 0.0002584500000000 ] - [ 0.0001051500000000, -0.0004837300000000, 0.0006240600000000 ] - [ -0.0010288000000000, 0.0003933100000000, 0.0008382500000000 ] - [ -0.0011703600000000, -0.0002974100000000, -0.0013172500000000 ] - [ 0.0003523500000000, -0.0002542000000000, -0.0002652100000000 ] - [ 0.0021853200000000, -0.0000136000000000, -0.0001489600000000 ] - [ -0.0001590700000000, 0.0002320200000000, -0.0002030600000000 ] - [ 0.0002534300000000, 0.0002005300000000, 0.0000598300000000 ] - [ 0.0012314500000000, -0.0003116400000000, -0.0003975600000000 ] - [ 0.0003698100000000, 0.0000811000000000, 0.0001887100000000 ] - [ -0.0121930700000000, 0.0032036900000000, -0.0026479300000000 ] - [ 0.0016499400000000, -0.0000566300000000, -0.0020290900000000 ] - [ 0.0001687000000000, 0.0007717000000000, -0.0002067800000000 ] - [ 0.0006235100000000, 0.0000163300000000, 0.0004581300000000 ] - [ -0.0005647000000000, 0.0003079500000000, 0.0006916600000000 ] - [ 0.0004492000000000, -0.0013148900000000, -0.0005423300000000 ] - [ -0.0001435500000000, 0.0003625400000000, -0.0003852800000000 ] - [ 0.0011895600000000, 0.0000456800000000, -0.0004970600000000 ] - [ -0.0006555700000000, 0.0003301300000000, -0.0007839400000000 ] - [ 0.0006769700000000, -0.0003731100000000, 0.0002384400000000 ] - [ -0.0067850600000000, 0.0005861300000000, 0.0020780800000000 ] - [ -0.0036797100000000, -0.0024749700000000, -0.0012481600000000 ] - [ -0.0000272000000000, 0.0002603500000000, 0.0002234800000000 ] - [ 0.0012856100000000, 0.0006971300000000, 0.0029131900000000 ] - [ 0.0013863800000000, 0.0000756400000000, 0.0024764000000000 ] - [ 0.0006455400000000, 0.0010091200000000, -0.0010476700000000 ] - [ 0.0002506200000000, 0.0012073200000000, -0.0058238700000000 ] - [ 0.0017396200000000, -0.0005914000000000, 0.0007477400000000 ] - [ 0.0001093200000000, 0.0002798600000000, -0.0000954000000000 ] - [ 0.0016435200000000, 0.0012591100000000, 0.0011736300000000 ] - [ -0.0006775900000000, -0.0002153300000000, 0.0001011100000000 ] - [ -0.0015461700000000, -0.0003399800000000, -0.0015813900000000 ] - [ -0.0004045200000000, -0.0004793100000000, -0.0004586100000000 ] - [ 0.0004212000000000, -0.0003393600000000, 0.0003615100000000 ] - [ 0.0013858500000000, -0.0003195600000000, 0.0015010000000000 ] - [ -0.0694248800000000, 0.0391475300000000, 0.0164652800000000 ] - [ 0.0009343000000000, -0.0000676600000000, 0.0000743000000000 ] - [ 0.1074501100000000, -0.0908587600000000, -0.0013511800000000 ] - [ -0.0006984300000000, 0.0002628000000000, 0.0000449700000000 ] - [ 0.0012602900000000, 0.0053744300000000, -0.0006228100000000 ] - [ -0.0003113800000000, 0.0003464600000000, -0.0008983900000000 ] - [ -0.0010460600000000, -0.0007370800000000, 0.0012841500000000 ] - [ 0.0008759600000000, 0.0008327800000000, 0.0038376400000000 ] - [ -0.0005040100000000, -0.0004438400000000, 0.0015698800000000 ] - [ -0.0004809100000000, -0.0017832200000000, 0.0020103300000000 ] - [ 0.0013473900000000, -0.0009886200000000, -0.0003882700000000 ] - [ -0.0005335500000000, -0.0006346000000000, -0.0004404900000000 ] - [ -0.0092656900000000, 0.0439520900000000, 0.0037532900000000 ] - [ -0.0006782300000000, 0.0004714100000000, 0.0007312000000000 ] - [ -0.0006502700000000, 0.0008449900000000, 0.0021283300000000 ] - [ 0.0000489600000000, 0.0000029000000000, 0.0004853500000000 ] - [ 0.0003682000000000, -0.0000192700000000, 0.0007467600000000 ] - [ 0.0001087000000000, 0.0005750400000000, 0.0003712500000000 ] - [ 0.0002401300000000, 0.0000440400000000, -0.0001857800000000 ] - [ -0.0019606000000000, -0.0000787600000000, -0.0003408600000000 ] - [ -0.0011264700000000, 0.0010943700000000, -0.0018192700000000 ] - [ 0.0000386600000000, 0.0000266000000000, -0.0004232900000000 ] - [ 0.0168522400000000, -0.0086355600000000, -0.0091044600000000 ] - [ -0.0006147600000000, -0.0000373000000000, -0.0003018900000000 ] - [ 0.0024247800000000, 0.0025585700000000, -0.0000211300000000 ] - [ -0.0002287800000000, 0.0001254100000000, -0.0000132100000000 ] - [ -0.0013128200000000, 0.0005483500000000, 0.0000835800000000 ] - [ 0.0001882900000000, 0.0001060300000000, -0.0001083700000000 ] - [ -0.0025689000000000, 0.0001206400000000, -0.0009479200000000 ] - [ 0.0006175400000000, 0.0003775800000000, -0.0006126300000000 ] - [ 0.0002911900000000, -0.0006312000000000, 0.0004875200000000 ] - [ -0.0012799400000000, -0.0006030800000000, 0.0002063900000000 ] - [ -0.0003353700000000, 0.0001940200000000, -0.0003632600000000 ] - [ -0.0003298700000000, -0.0000682300000000, -0.0008206900000000 ] - [ -0.0014444500000000, -0.0000608500000000, -0.0019082700000000 ] - [ -0.0002371900000000, -0.0017096400000000, -0.0061666900000000 ] - [ -0.0016362200000000, 0.0015285300000000, 0.0003044300000000 ] - [ 0.0002868500000000, 0.0003786700000000, 0.0006123900000000 ] - [ -0.0034684000000000, 0.0000050200000000, -0.0033236000000000 ] - [ -0.0016629900000000, -0.0005580200000000, -0.0016951200000000 ] - [ -0.0001791700000000, -0.0009730000000000, -0.0012333400000000 ] - [ -0.0020105500000000, -0.0000863300000000, -0.0026552700000000 ] - [ -0.0007298300000000, 0.0001694900000000, 0.0001529300000000 ] - [ 0.0020808800000000, 0.0004302600000000, 0.0007585200000000 ] - [ -0.0054088200000000, 0.0015906900000000, 0.0045655200000000 ] - [ 0.0006054400000000, -0.0004983200000000, 0.0001398100000000 ] - [ -0.0010006800000000, 0.0000919200000000, -0.0004753600000000 ] - [ 0.0010534500000000, 0.0001944400000000, -0.0002739200000000 ] - [ -0.0015423500000000, -0.0003834000000000, 0.0000284800000000 ] - [ 0.0009372200000000, 0.0003528800000000, -0.0001984600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0028925100000000, -0.0018914000000000, 0.0009182000000000 ] - [ 0.0002022900000000, 0.0001997100000000, -0.0003486900000000 ] - [ -0.0001221400000000, 0.0016015100000000, 0.0024575700000000 ] - [ 0.0002510800000000, -0.0002004700000000, -0.0001673100000000 ] - [ -0.0026567300000000, 0.0002506700000000, 0.0010573000000000 ] - [ 0.0002180800000000, 0.0005485000000000, -0.0004116200000000 ] - [ 0.0003349800000000, -0.0006869000000000, -0.0002586400000000 ] - [ -0.0007966700000000, -0.0022397400000000, 0.0015610000000000 ] - [ 0.0018386000000000, 0.0001348000000000, -0.0029339200000000 ] - [ -0.0000075400000000, 0.0000144800000000, 0.0008155700000000 ] - [ -0.0000306600000000, -0.0000397200000000, -0.0001568800000000 ] - [ -0.0002283900000000, -0.0003071800000000, -0.0016165500000000 ] - [ 0.0003021700000000, -0.0056734300000000, -0.0002198600000000 ] - [ 0.0003418800000000, 0.0001821000000000, -0.0007499000000000 ] - [ 0.0004030200000000, -0.0004372300000000, -0.0002822200000000 ] - [ 0.0008578500000000, -0.0011401000000000, -0.0019188100000000 ] - [ -0.0001309600000000, -0.0005789400000000, -0.0003910800000000 ] - [ 0.0003560400000000, -0.0004228400000000, -0.0000363400000000 ] - [ 0.0015018200000000, 0.0002970700000000, 0.0012937100000000 ] - [ -0.0001789500000000, 0.0000356600000000, -0.0000518900000000 ] - [ -0.0042301500000000, 0.0092545400000000, 0.0010158100000000 ] - [ -0.0003380900000000, 0.0002709800000000, 0.0003399000000000 ] - [ 0.0041236000000000, 0.0000437700000000, 0.0031397100000000 ] - [ -0.0003674200000000, 0.0003426200000000, -0.0005334900000000 ] - [ -0.0000691100000000, -0.0017846400000000, 0.0011806300000000 ] - [ -0.0000015000000000, -0.0001811800000000, -0.0000242100000000 ] - [ -0.0001834700000000, -0.0009327800000000, -0.0007152800000000 ] - [ 0.0004027400000000, -0.0006162400000000, 0.0004644600000000 ] - [ -0.0002152600000000, -0.0003063300000000, 0.0007179600000000 ] - [ -0.0012134900000000, -0.0014177800000000, -0.0006542900000000 ] - [ -0.0011122300000000, -0.0052318400000000, -0.0009764800000000 ] - [ 0.0000347600000000, -0.0003333100000000, -0.0002756600000000 ] - [ 0.0010974000000000, 0.0006280700000000, -0.0001909500000000 ] - [ 0.0001202300000000, 0.0004694300000000, -0.0008393500000000 ] - [ -0.0028603800000000, -0.0000645200000000, -0.0034740300000000 ] - [ 0.0005064400000000, -0.0001014500000000, -0.0003099800000000 ] - [ -0.0000239200000000, 0.0001584000000000, -0.0001109200000000 ] - [ -0.0045509900000000, 0.0123236500000000, -0.0009961800000000 ] - [ 0.0038710400000000, 0.0002480600000000, -0.0031343600000000 ] - [ 0.0000437700000000, 0.0004808400000000, 0.0000326000000000 ] - [ 0.0005966100000000, -0.0008671200000000, 0.0007148500000000 ] - [ -0.0004609500000000, 0.0000419100000000, 0.0004863500000000 ] - [ 0.0016167000000000, -0.0002975400000000, -0.0010393900000000 ] - [ -0.0002442500000000, 0.0002257700000000, -0.0004316700000000 ] - [ 0.0004679300000000, 0.0009884500000000, -0.0001630900000000 ] - [ -0.0001201900000000, 0.0007709800000000, -0.0005752800000000 ] - [ 0.0002252000000000, -0.0002975800000000, 0.0002311300000000 ] - [ 0.0004611200000000, 0.0141918900000000, 0.0105802600000000 ] - [ -0.0028991200000000, -0.0088178200000000, 0.0026956200000000 ] - [ -0.0004635100000000, -0.0000788200000000, -0.0000302800000000 ] - [ -0.0002756400000000, 0.0012449300000000, 0.0013583600000000 ] - [ -0.0041855700000000, 0.0046914500000000, -0.0004694900000000 ] - [ 0.0008850000000000, 0.0023495900000000, -0.0008022600000000 ] - [ 0.0024268800000000, 0.0033218700000000, -0.0016689900000000 ] - [ 0.0010235000000000, -0.0009907700000000, 0.0000751400000000 ] - [ 0.0002286300000000, -0.0008956000000000, -0.0010214400000000 ] - [ 0.0013221300000000, 0.0021600400000000, 0.0010114400000000 ] - [ -0.0011823200000000, 0.0016303400000000, -0.0018745800000000 ] - [ 0.0001628200000000, -0.0024999900000000, -0.0008696200000000 ] - [ -0.0000639200000000, -0.0014279800000000, -0.0005820400000000 ] - [ -0.0011303600000000, -0.0018972600000000, -0.0003244700000000 ] - [ 0.0008541000000000, -0.0013817500000000, 0.0018075500000000 ] - [ -0.0376193900000000, 0.1886777400000000, 0.0692863300000000 ] - [ 0.0003910400000000, 0.0002633100000000, -0.0001250700000000 ] - [ 0.0896837800000000, -0.2879677800000000, -0.1288672300000000 ] - [ -0.0002157600000000, 0.0000185500000000, 0.0001445700000000 ] - [ -0.0031785100000000, 0.0091002600000000, -0.0017802800000000 ] - [ 0.0002403800000000, 0.0006577500000000, -0.0005487300000000 ] - [ -0.0005733600000000, -0.0016997100000000, 0.0003213800000000 ] - [ -0.0024770200000000, -0.0013106400000000, 0.0038527100000000 ] - [ -0.0017512400000000, -0.0025845200000000, 0.0017827800000000 ] - [ -0.0003665900000000, -0.0025748900000000, 0.0005253800000000 ] - [ -0.0009245800000000, 0.0017573400000000, 0.0007055700000000 ] - [ -0.0002545700000000, 0.0001159400000000, -0.0009847300000000 ] - [ -0.0403980100000000, 0.0447907500000000, 0.0045969900000000 ] - [ -0.0001403100000000, 0.0003913900000000, 0.0009830900000000 ] - [ -0.0015644600000000, 0.0029857900000000, 0.0016194400000000 ] - [ 0.0000340400000000, 0.0003969800000000, 0.0006103000000000 ] - [ -0.0000435500000000, 0.0018913200000000, 0.0004336900000000 ] - [ -0.0006148000000000, 0.0010062500000000, 0.0008751900000000 ] - [ 0.0005256100000000, -0.0009083600000000, 0.0035771000000000 ] - [ -0.0008479300000000, -0.0004323500000000, -0.0007374900000000 ] - [ -0.0014807100000000, 0.0029140200000000, -0.0021132800000000 ] - [ 0.0006199100000000, 0.0004081500000000, 0.0001740100000000 ] - [ 0.0052777100000000, 0.0190509000000000, 0.0383473200000000 ] - [ 0.0000306200000000, -0.0001069200000000, -0.0001895000000000 ] - [ 0.0025302600000000, 0.0073977500000000, -0.0025383300000000 ] - [ 0.0000907600000000, 0.0003974500000000, 0.0000646400000000 ] - [ -0.0005030700000000, 0.0013108900000000, 0.0000581500000000 ] - [ -0.0000487500000000, 0.0011809000000000, 0.0006770700000000 ] - [ -0.0036242800000000, -0.0003277400000000, -0.0010693900000000 ] - [ 0.0007084800000000, 0.0002106300000000, -0.0000590300000000 ] - [ 0.0017497900000000, 0.0019761500000000, 0.0018429000000000 ] - [ -0.0004697200000000, -0.0001919100000000, 0.0002574300000000 ] - [ -0.0000283000000000, 0.0013274000000000, -0.0008878900000000 ] - [ 0.0002395900000000, 0.0013308100000000, -0.0004452600000000 ] - [ -0.0000112500000000, -0.0008587600000000, -0.0010751500000000 ] - [ 0.0047781100000000, -0.0028246400000000, 0.0051150900000000 ] - [ -0.0015324900000000, 0.0009728000000000, 0.0005154300000000 ] - [ 0.0001204700000000, 0.0009338300000000, 0.0010497200000000 ] - [ -0.0015492900000000, -0.0019790700000000, -0.0016114300000000 ] - [ 0.0012065600000000, -0.0011521900000000, 0.0012367000000000 ] - [ 0.0009158200000000, -0.0013833900000000, -0.0001204900000000 ] - [ 0.0000516300000000, -0.0036280100000000, -0.0023946100000000 ] - [ -0.0003495000000000, 0.0002380300000000, 0.0002849700000000 ] - [ -0.0007243400000000, 0.0067027700000000, 0.0014926700000000 ] - [ -0.0030306000000000, -0.0015728500000000, 0.0009481400000000 ] - [ 0.0005573700000000, -0.0009220600000000, 0.0004675200000000 ] - [ 0.0003516700000000, 0.0005304600000000, -0.0007612600000000 ] - [ 0.0005014800000000, 0.0010708300000000, 0.0011010300000000 ] - [ -0.0004317100000000, -0.0013909800000000, -0.0000238500000000 ] - [ 0.0003070100000000, -0.0012522300000000, 0.0010620300000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0028871400000000, 0.0027102900000000, -0.0009193200000000 ] - [ -0.0002040000000000, 0.0006083700000000, 0.0003513200000000 ] - [ 0.0001219700000000, -0.0023958200000000, -0.0024696500000000 ] - [ -0.0002530800000000, -0.0006051400000000, 0.0001680700000000 ] - [ 0.0026537800000000, 0.0005385400000000, -0.0010631000000000 ] - [ -0.0002186500000000, 0.0002535100000000, 0.0004149800000000 ] - [ -0.0003374800000000, -0.0001198200000000, 0.0002598100000000 ] - [ 0.0008006500000000, 0.0014270500000000, -0.0015693800000000 ] - [ -0.0024345200000000, -0.0005892100000000, 0.0041265300000000 ] - [ -0.0005900000000000, -0.0004714700000000, 0.0003756700000000 ] - [ -0.0002126300000000, -0.0006168500000000, -0.0003759300000000 ] - [ -0.0000162500000000, -0.0003361400000000, 0.0010866200000000 ] - [ 0.0002979300000000, 0.0061384100000000, -0.0009772000000000 ] - [ 0.0002582000000000, 0.0002775000000000, -0.0004420700000000 ] - [ 0.0001946000000000, -0.0000156700000000, -0.0009109500000000 ] - [ -0.0002485100000000, 0.0006906700000000, 0.0007172200000000 ] - [ 0.0001292100000000, 0.0005807400000000, 0.0003936500000000 ] - [ -0.0003595700000000, 0.0004279900000000, 0.0000340400000000 ] - [ -0.0012549900000000, 0.0003638900000000, -0.0007628800000000 ] - [ 0.0004258700000000, 0.0006240500000000, 0.0005864800000000 ] - [ 0.0034074600000000, -0.0087873900000000, 0.0001216800000000 ] - [ -0.0002569800000000, 0.0001831600000000, 0.0008546900000000 ] - [ -0.0043796100000000, 0.0006053700000000, -0.0036993600000000 ] - [ 0.0001258400000000, 0.0003109900000000, 0.0000005000000000 ] - [ 0.0000708400000000, 0.0017817500000000, -0.0011770400000000 ] - [ -0.0000009400000000, 0.0001832700000000, 0.0000205000000000 ] - [ 0.0004288000000000, 0.0002771000000000, 0.0012508300000000 ] - [ -0.0001649800000000, -0.0000452300000000, 0.0000689900000000 ] - [ -0.0003814400000000, -0.0001491500000000, 0.0004758100000000 ] - [ 0.0006108700000000, 0.0009749300000000, 0.0018368300000000 ] - [ 0.0008764400000000, 0.0045803800000000, 0.0004482800000000 ] - [ -0.0002804000000000, -0.0003229200000000, -0.0002625700000000 ] - [ -0.0005129400000000, -0.0001759100000000, -0.0010081700000000 ] - [ 0.0004786600000000, -0.0000145400000000, -0.0003507100000000 ] - [ 0.0034582400000000, -0.0003853700000000, 0.0022818900000000 ] - [ 0.0000954700000000, -0.0003644200000000, -0.0008858800000000 ] - [ 0.0000250600000000, -0.0001622600000000, 0.0001124200000000 ] - [ 0.0046273600000000, -0.0123349200000000, 0.0010168600000000 ] - [ -0.0036309200000000, 0.0003985000000000, 0.0036794200000000 ] - [ 0.0001984200000000, 0.0001719000000000, 0.0005072600000000 ] - [ -0.0011992900000000, 0.0013236000000000, 0.0004768800000000 ] - [ -0.0001368300000000, 0.0004138500000000, 0.0007097600000000 ] - [ -0.0018504800000000, 0.0009623700000000, 0.0005001300000000 ] - [ 0.0000039200000000, 0.0004300000000000, -0.0001036700000000 ] - [ -0.0004688200000000, -0.0009922400000000, 0.0001642600000000 ] - [ 0.0001166600000000, -0.0007770000000000, 0.0005840600000000 ] - [ 0.0000162000000000, -0.0003554300000000, 0.0003028100000000 ] - [ -0.0002738200000000, -0.0143171300000000, -0.0092751500000000 ] - [ 0.0021327100000000, 0.0090312600000000, -0.0025776000000000 ] - [ -0.0003132400000000, 0.0003057300000000, 0.0001362000000000 ] - [ -0.0005117300000000, -0.0014873400000000, -0.0012772200000000 ] - [ 0.0034283400000000, -0.0049355700000000, 0.0005907400000000 ] - [ -0.0001030300000000, -0.0025923700000000, 0.0007136200000000 ] - [ -0.0016619600000000, -0.0035670100000000, 0.0016026500000000 ] - [ -0.0002528400000000, 0.0012342700000000, -0.0001738500000000 ] - [ 0.0005428300000000, 0.0011295100000000, 0.0009172000000000 ] - [ -0.0021071100000000, -0.0019335300000000, -0.0009214400000000 ] - [ 0.0003987000000000, -0.0014180400000000, 0.0019815700000000 ] - [ -0.0009377600000000, 0.0022834200000000, 0.0009894800000000 ] - [ -0.0007257100000000, 0.0012075800000000, 0.0006806600000000 ] - [ 0.0019021500000000, 0.0016597300000000, 0.0002212800000000 ] - [ -0.0000711500000000, 0.0011474900000000, -0.0019014000000000 ] - [ 0.0421067200000000, -0.1996362000000000, -0.0765855700000000 ] - [ 0.0003902200000000, -0.0000379000000000, 0.0000284000000000 ] - [ -0.0941913300000000, 0.2997411200000000, 0.1359753500000000 ] - [ -0.0000623600000000, 0.0004127700000000, -0.0000738300000000 ] - [ 0.0033917200000000, -0.0080708000000000, 0.0002102800000000 ] - [ 0.0000264900000000, 0.0003228500000000, -0.0010003400000000 ] - [ 0.0003096400000000, 0.0007083600000000, 0.0012389100000000 ] - [ 0.0022276400000000, 0.0003118400000000, -0.0022897700000000 ] - [ 0.0014725700000000, 0.0021701800000000, -0.0017195800000000 ] - [ 0.0001006900000000, 0.0021597500000000, -0.0004655000000000 ] - [ 0.0011793600000000, -0.0027448300000000, -0.0022722000000000 ] - [ 0.0005245900000000, -0.0011149300000000, -0.0005759700000000 ] - [ 0.0409194500000000, -0.0444358400000000, -0.0031376400000000 ] - [ -0.0001262000000000, 0.0005945400000000, 0.0005750000000000 ] - [ 0.0011336200000000, -0.0031433400000000, -0.0012083100000000 ] - [ -0.0004773300000000, -0.0005460700000000, -0.0001890200000000 ] - [ 0.0003166300000000, -0.0023419900000000, -0.0005239700000000 ] - [ 0.0009046500000000, -0.0014540400000000, -0.0009463800000000 ] - [ -0.0009620100000000, 0.0010622500000000, -0.0031769800000000 ] - [ 0.0004096300000000, 0.0005809400000000, 0.0011639800000000 ] - [ 0.0019257600000000, -0.0030608700000000, 0.0016977600000000 ] - [ -0.0001863400000000, -0.0005569200000000, -0.0005918700000000 ] - [ -0.0048565500000000, -0.0189052400000000, -0.0391840700000000 ] - [ 0.0004001900000000, 0.0002535900000000, -0.0002289200000000 ] - [ -0.0022522600000000, -0.0069717000000000, 0.0024650100000000 ] - [ 0.0002094800000000, 0.0000378500000000, -0.0001236200000000 ] - [ 0.0002235200000000, -0.0008913400000000, 0.0000093000000000 ] - [ -0.0002247400000000, -0.0007594300000000, -0.0006095000000000 ] - [ 0.0039064500000000, 0.0013172600000000, -0.0004878700000000 ] - [ -0.0004430400000000, 0.0007888900000000, -0.0015045800000000 ] - [ -0.0020142400000000, -0.0029665600000000, -0.0002767400000000 ] - [ 0.0002053600000000, -0.0007881900000000, 0.0012987900000000 ] - [ -0.0002569600000000, -0.0017553200000000, 0.0009507300000000 ] - [ -0.0005177700000000, -0.0017603200000000, 0.0005118400000000 ] - [ 0.0002801300000000, -0.0001303000000000, -0.0004832300000000 ] - [ -0.0045481300000000, 0.0017975900000000, -0.0067004100000000 ] - [ 0.0012759700000000, 0.0000083300000000, 0.0010579500000000 ] - [ -0.0003835000000000, 0.0000463700000000, 0.0005188200000000 ] - [ 0.0011262600000000, 0.0018292600000000, 0.0020450300000000 ] - [ -0.0016581100000000, 0.0010014200000000, -0.0008327600000000 ] - [ -0.0006438000000000, 0.0009657700000000, 0.0000541400000000 ] - [ 0.0002216700000000, 0.0032062900000000, 0.0023187400000000 ] - [ -0.0000880700000000, -0.0000941700000000, 0.0001239300000000 ] - [ 0.0002635300000000, -0.0065190500000000, -0.0010670300000000 ] - [ 0.0034844100000000, 0.0014152300000000, -0.0013867000000000 ] - [ -0.0001302100000000, 0.0007826800000000, -0.0008993500000000 ] - [ 0.0000912000000000, -0.0003794900000000, 0.0003486300000000 ] - [ -0.0000672800000000, -0.0009466900000000, -0.0015160400000000 ] - [ 0.0007163000000000, 0.0018233600000000, -0.0000430100000000 ] - [ -0.0000163100000000, 0.0017037400000000, -0.0011489500000000 ]- atom: 65 displacement: [ -0.0067650466215991, 0.0000000000000000, 0.0073643834913447 ] forces: - [ 0.0004578500000000, 0.0013949600000000, 0.0009049600000000 ] - [ 0.0001400300000000, 0.0000474700000000, -0.0008862600000000 ] - [ -0.0012135000000000, 0.0011798200000000, -0.0015999400000000 ] - [ 0.0009334000000000, -0.0005080000000000, -0.0002579400000000 ] - [ 0.0006693400000000, 0.0023912000000000, 0.0019866600000000 ] - [ 0.0001801100000000, 0.0004322200000000, -0.0006429700000000 ] - [ 0.0004538500000000, -0.0004776000000000, -0.0001820200000000 ] - [ -0.0010111800000000, 0.0003235200000000, 0.0003020100000000 ] - [ 0.0007728800000000, -0.0006985300000000, -0.0017947900000000 ] - [ 0.0007904200000000, 0.0004101300000000, 0.0005782100000000 ] - [ 0.0004457200000000, -0.0002862900000000, -0.0000359500000000 ] - [ -0.0012772000000000, -0.0007767600000000, -0.0019098000000000 ] - [ 0.0005265000000000, -0.0024208600000000, -0.0003079200000000 ] - [ 0.0003914600000000, 0.0002569100000000, -0.0009405800000000 ] - [ 0.0007762000000000, -0.0001256700000000, -0.0007419900000000 ] - [ 0.0000103600000000, -0.0018384900000000, -0.0010398500000000 ] - [ -0.0001268200000000, -0.0000917500000000, -0.0005743000000000 ] - [ 0.0003879300000000, -0.0001494000000000, 0.0002125300000000 ] - [ 0.0003734300000000, -0.0000004200000000, 0.0010242100000000 ] - [ -0.0000120000000000, 0.0000414100000000, -0.0001147000000000 ] - [ -0.0105447700000000, 0.0030921400000000, 0.0056918000000000 ] - [ -0.0000747200000000, 0.0002159600000000, 0.0000504100000000 ] - [ 0.0020356900000000, 0.0002339100000000, 0.0015198700000000 ] - [ -0.0003250500000000, 0.0004243900000000, -0.0006310300000000 ] - [ -0.0004508400000000, -0.0005263400000000, 0.0006354800000000 ] - [ 0.0001556000000000, -0.0000963400000000, -0.0000794300000000 ] - [ -0.0002106400000000, -0.0006663400000000, -0.0005809700000000 ] - [ 0.0006224300000000, -0.0003208300000000, 0.0004478300000000 ] - [ -0.0001635100000000, -0.0003179900000000, 0.0005358900000000 ] - [ -0.0009692000000000, -0.0009429000000000, 0.0005591500000000 ] - [ -0.0004662700000000, -0.0030399400000000, -0.0006040800000000 ] - [ 0.0002272000000000, -0.0002227400000000, -0.0003933000000000 ] - [ 0.0017807800000000, 0.0000683300000000, 0.0007067100000000 ] - [ 0.0001613300000000, 0.0002098600000000, -0.0014185800000000 ] - [ -0.0021558800000000, -0.0002014000000000, -0.0024298400000000 ] - [ 0.0005707000000000, -0.0000139100000000, -0.0005036200000000 ] - [ 0.0000844700000000, 0.0000462400000000, -0.0002780700000000 ] - [ -0.0072026100000000, 0.0025610100000000, 0.0051492900000000 ] - [ 0.0023010300000000, -0.0003810500000000, -0.0009237700000000 ] - [ 0.0001704400000000, 0.0009740800000000, -0.0006860300000000 ] - [ 0.0004449700000000, 0.0000386800000000, 0.0007979000000000 ] - [ -0.0004910800000000, 0.0001969600000000, 0.0002176800000000 ] - [ 0.0006676700000000, -0.0015694700000000, 0.0002126300000000 ] - [ 0.0000233000000000, 0.0004346600000000, -0.0007628100000000 ] - [ 0.0012067300000000, 0.0000608800000000, 0.0000366000000000 ] - [ -0.0004062200000000, 0.0007727300000000, -0.0020473500000000 ] - [ 0.0005190400000000, -0.0003254400000000, -0.0000806200000000 ] - [ -0.0045268100000000, 0.0057896400000000, 0.0138196700000000 ] - [ -0.0015380400000000, -0.0032714000000000, 0.0021726700000000 ] - [ -0.0002996700000000, 0.0003205900000000, -0.0002786900000000 ] - [ -0.0000985700000000, 0.0006365900000000, 0.0012872500000000 ] - [ -0.0025876100000000, 0.0024249700000000, -0.0008375200000000 ] - [ 0.0011098700000000, 0.0018078000000000, -0.0014727100000000 ] - [ 0.0039672100000000, 0.0022877500000000, -0.0045934900000000 ] - [ 0.0015315000000000, -0.0003372600000000, 0.0009162100000000 ] - [ -0.0005822700000000, -0.0001909200000000, -0.0015965500000000 ] - [ 0.0013206200000000, 0.0009491000000000, 0.0015425500000000 ] - [ -0.0016430300000000, 0.0009840700000000, -0.0022307700000000 ] - [ -0.0001541000000000, -0.0009738300000000, -0.0002711200000000 ] - [ -0.0001870800000000, -0.0007728600000000, -0.0005900100000000 ] - [ -0.0008145600000000, -0.0008905200000000, -0.0007220800000000 ] - [ 0.0010087600000000, -0.0006463600000000, 0.0015245000000000 ] - [ -0.0598405100000000, 0.0799557800000000, 0.0829114500000000 ] - [ 0.0005818500000000, -0.0000883500000000, -0.0006139400000000 ] - [ 0.0741159000000000, -0.1577545100000000, -0.1097232400000000 ] - [ -0.0005283700000000, 0.0003639500000000, 0.0006277100000000 ] - [ 0.0006072200000000, 0.0038503800000000, -0.0030519100000000 ] - [ -0.0001368300000000, 0.0005218400000000, -0.0003814600000000 ] - [ -0.0011514300000000, -0.0011657200000000, 0.0010585600000000 ] - [ -0.0025946600000000, 0.0016077000000000, 0.0059980300000000 ] - [ -0.0018331700000000, -0.0007622800000000, 0.0018755500000000 ] - [ -0.0015171300000000, -0.0026074400000000, 0.0021762400000000 ] - [ -0.0003064600000000, 0.0005841600000000, 0.0001715200000000 ] - [ -0.0006124500000000, -0.0004702700000000, -0.0007334600000000 ] - [ -0.0064376400000000, 0.0303910000000000, -0.0110214700000000 ] - [ -0.0002978300000000, 0.0003632700000000, 0.0013732800000000 ] - [ -0.0009708300000000, 0.0007887200000000, 0.0008012700000000 ] - [ -0.0001071400000000, 0.0000140800000000, 0.0008707300000000 ] - [ -0.0002973300000000, 0.0002501100000000, 0.0005777500000000 ] - [ -0.0001944900000000, 0.0009724000000000, 0.0002437600000000 ] - [ 0.0006959400000000, -0.0001796700000000, 0.0031043300000000 ] - [ -0.0014600600000000, -0.0002193400000000, -0.0008299200000000 ] - [ -0.0008321300000000, 0.0009875100000000, -0.0020103000000000 ] - [ 0.0005973700000000, 0.0001219800000000, 0.0005922100000000 ] - [ 0.0152712100000000, 0.0258458800000000, 0.0154067100000000 ] - [ -0.0003210900000000, -0.0001146100000000, 0.0002407300000000 ] - [ 0.0016898600000000, 0.0036900800000000, -0.0017890100000000 ] - [ -0.0001465700000000, 0.0001085700000000, 0.0002674200000000 ] - [ -0.0009565800000000, 0.0004785800000000, -0.0002137300000000 ] - [ 0.0001961700000000, 0.0006445800000000, 0.0009442200000000 ] - [ -0.0022054600000000, 0.0001366700000000, -0.0015410400000000 ] - [ 0.0010434500000000, 0.0002923500000000, 0.0005826900000000 ] - [ 0.0017684800000000, 0.0010952800000000, 0.0016800700000000 ] - [ -0.0007232500000000, -0.0005384200000000, 0.0004054500000000 ] - [ 0.0003697400000000, 0.0003825700000000, -0.0002622000000000 ] - [ 0.0000269000000000, 0.0005265200000000, -0.0005726400000000 ] - [ -0.0004823800000000, -0.0005668400000000, -0.0010567100000000 ] - [ 0.0054063500000000, 0.0003059000000000, 0.0006976200000000 ] - [ -0.0012790900000000, 0.0013932500000000, -0.0001623000000000 ] - [ 0.0003349300000000, 0.0002339100000000, 0.0019643900000000 ] - [ -0.0006268400000000, -0.0003815400000000, -0.0026172400000000 ] - [ 0.0003564500000000, -0.0006719300000000, 0.0014679600000000 ] - [ 0.0007983000000000, -0.0008151100000000, -0.0003632900000000 ] - [ 0.0006075700000000, -0.0018985800000000, -0.0013522500000000 ] - [ -0.0005075600000000, 0.0000552200000000, 0.0006125700000000 ] - [ 0.0007141700000000, 0.0031284900000000, -0.0010795400000000 ] - [ -0.0067396500000000, 0.0015093600000000, 0.0021465900000000 ] - [ 0.0000604800000000, -0.0005533700000000, 0.0010874200000000 ] - [ -0.0007046200000000, 0.0000160200000000, -0.0008243500000000 ] - [ 0.0011556600000000, 0.0009062100000000, 0.0011777500000000 ] - [ -0.0010527000000000, -0.0001735200000000, -0.0005983300000000 ] - [ 0.0007806800000000, -0.0004872200000000, 0.0019431500000000 ]- atom: 65 displacement: [ 0.0067650466215991, 0.0000000000000000, -0.0073643834913447 ] forces: - [ -0.0004544100000000, -0.0005974200000000, -0.0009072700000000 ] - [ -0.0001391600000000, 0.0007524100000000, 0.0008807500000000 ] - [ 0.0012175200000000, -0.0019724100000000, 0.0015757100000000 ] - [ -0.0009262300000000, -0.0002959600000000, 0.0002567100000000 ] - [ -0.0006764100000000, -0.0015850400000000, -0.0019699400000000 ] - [ -0.0001782300000000, 0.0003707200000000, 0.0006409500000000 ] - [ -0.0004506900000000, -0.0003246500000000, 0.0001797900000000 ] - [ 0.0010018800000000, -0.0011223700000000, -0.0002970600000000 ] - [ -0.0013660100000000, 0.0002554900000000, 0.0029651700000000 ] - [ -0.0013709200000000, -0.0008539700000000, 0.0006155400000000 ] - [ -0.0006805000000000, -0.0003781300000000, -0.0004770600000000 ] - [ 0.0010229200000000, 0.0001123200000000, 0.0013910600000000 ] - [ 0.0000590600000000, 0.0028443300000000, -0.0008818000000000 ] - [ 0.0002010500000000, 0.0001948500000000, -0.0002579600000000 ] - [ -0.0001721500000000, -0.0003310400000000, -0.0004587000000000 ] - [ 0.0005817100000000, 0.0013854600000000, -0.0001481900000000 ] - [ 0.0001226500000000, 0.0000918800000000, 0.0005697900000000 ] - [ -0.0003891300000000, 0.0001529000000000, -0.0002099500000000 ] - [ -0.0001396200000000, 0.0006628400000000, -0.0005093300000000 ] - [ 0.0002513400000000, 0.0006155200000000, 0.0006378500000000 ] - [ 0.0096960700000000, -0.0025153600000000, -0.0046328400000000 ] - [ -0.0005174000000000, 0.0002361100000000, 0.0011422000000000 ] - [ -0.0022569600000000, 0.0004245600000000, -0.0020337900000000 ] - [ 0.0000860200000000, 0.0002356400000000, 0.0001062200000000 ] - [ 0.0004458100000000, 0.0005262900000000, -0.0006370400000000 ] - [ -0.0001541500000000, 0.0000980700000000, 0.0000776600000000 ] - [ 0.0004481700000000, 0.0000085400000000, 0.0010998600000000 ] - [ -0.0003759100000000, -0.0003387700000000, 0.0000873700000000 ] - [ -0.0004174000000000, -0.0001257800000000, 0.0006540400000000 ] - [ 0.0003657000000000, 0.0004918000000000, 0.0006424700000000 ] - [ 0.0002221100000000, 0.0023577800000000, 0.0000786900000000 ] - [ -0.0004633000000000, -0.0004293200000000, -0.0001420800000000 ] - [ -0.0011861800000000, 0.0003749800000000, -0.0018915700000000 ] - [ 0.0004222600000000, 0.0002342200000000, 0.0002217800000000 ] - [ 0.0027330600000000, -0.0002441600000000, 0.0012323600000000 ] - [ 0.0000356900000000, -0.0004427000000000, -0.0006857900000000 ] - [ -0.0000832200000000, -0.0000479700000000, 0.0002752500000000 ] - [ 0.0071542500000000, -0.0025373900000000, -0.0051565000000000 ] - [ -0.0020440900000000, 0.0010428100000000, 0.0014394700000000 ] - [ 0.0000680400000000, -0.0003054800000000, 0.0011991200000000 ] - [ -0.0010293700000000, 0.0004081900000000, 0.0003981900000000 ] - [ -0.0001069300000000, 0.0002531500000000, 0.0009728000000000 ] - [ -0.0009074600000000, 0.0022188900000000, -0.0007251100000000 ] - [ -0.0002645400000000, 0.0002250300000000, 0.0002327700000000 ] - [ -0.0012056300000000, -0.0000567500000000, -0.0000324900000000 ] - [ 0.0004027100000000, -0.0007723300000000, 0.0020367900000000 ] - [ -0.0002792200000000, -0.0003342400000000, 0.0005954300000000 ] - [ 0.0048398700000000, -0.0059502500000000, -0.0128503900000000 ] - [ 0.0007697100000000, 0.0035291000000000, -0.0020778700000000 ] - [ -0.0004756900000000, -0.0000673400000000, 0.0003629100000000 ] - [ -0.0006845300000000, -0.0008897600000000, -0.0012135600000000 ] - [ 0.0018132800000000, -0.0026744000000000, 0.0009266400000000 ] - [ -0.0003296800000000, -0.0020527700000000, 0.0013926900000000 ] - [ -0.0031548100000000, -0.0025533500000000, 0.0044889900000000 ] - [ -0.0007456000000000, 0.0005985900000000, -0.0009808000000000 ] - [ 0.0013480200000000, 0.0004353600000000, 0.0014890300000000 ] - [ -0.0020839400000000, -0.0006845900000000, -0.0014492700000000 ] - [ 0.0008489500000000, -0.0007196100000000, 0.0022837500000000 ] - [ -0.0006251500000000, 0.0007263600000000, 0.0003550500000000 ] - [ -0.0005979000000000, 0.0005249600000000, 0.0006668500000000 ] - [ 0.0015783400000000, 0.0006284600000000, 0.0006292300000000 ] - [ -0.0002184700000000, 0.0003983000000000, -0.0015937600000000 ] - [ 0.0607694900000000, -0.0834794700000000, -0.0840699500000000 ] - [ 0.0002010000000000, 0.0003336100000000, 0.0005262000000000 ] - [ -0.0737963500000000, 0.1615113500000000, 0.1103236100000000 ] - [ 0.0002487300000000, 0.0000621900000000, -0.0005566500000000 ] - [ -0.0003408800000000, -0.0028874200000000, 0.0014717100000000 ] - [ 0.0003854900000000, 0.0004561300000000, -0.0011781200000000 ] - [ 0.0008948400000000, 0.0001887400000000, 0.0005175400000000 ] - [ 0.0023377900000000, -0.0025460600000000, -0.0043851000000000 ] - [ 0.0015420000000000, 0.0003151200000000, -0.0018084800000000 ] - [ 0.0012388500000000, 0.0021801300000000, -0.0020939300000000 ] - [ 0.0005549000000000, -0.0015483200000000, -0.0017398900000000 ] - [ 0.0008590600000000, -0.0005164900000000, -0.0008380500000000 ] - [ 0.0059856700000000, -0.0294669500000000, 0.0127982600000000 ] - [ 0.0000398300000000, 0.0006147500000000, 0.0002016200000000 ] - [ 0.0005470600000000, -0.0009102000000000, -0.0003449400000000 ] - [ -0.0003084700000000, -0.0001598800000000, -0.0004148700000000 ] - [ 0.0005792900000000, -0.0006887400000000, -0.0006504700000000 ] - [ 0.0004757600000000, -0.0014015900000000, -0.0003195600000000 ] - [ -0.0010939000000000, 0.0003113600000000, -0.0026239400000000 ] - [ 0.0010249200000000, 0.0003592700000000, 0.0012618600000000 ] - [ 0.0012424200000000, -0.0011240900000000, 0.0015469800000000 ] - [ -0.0001763400000000, -0.0002662000000000, -0.0010213700000000 ] - [ -0.0150905800000000, -0.0258505700000000, -0.0157770600000000 ] - [ 0.0007261600000000, 0.0002542000000000, -0.0006780300000000 ] - [ -0.0014110500000000, -0.0032755900000000, 0.0017281800000000 ] - [ 0.0004253100000000, 0.0003142500000000, -0.0003247500000000 ] - [ 0.0006722600000000, -0.0000599800000000, 0.0002740500000000 ] - [ -0.0004709600000000, -0.0002087800000000, -0.0008649200000000 ] - [ 0.0024339000000000, 0.0008322000000000, -0.0000414000000000 ] - [ -0.0007771800000000, 0.0006929800000000, -0.0021384900000000 ] - [ -0.0020117500000000, -0.0020697400000000, -0.0001106900000000 ] - [ 0.0004582100000000, -0.0004463700000000, 0.0011549100000000 ] - [ -0.0006446700000000, -0.0007946200000000, 0.0003212700000000 ] - [ -0.0003112700000000, -0.0009530900000000, 0.0006357900000000 ] - [ 0.0007402300000000, -0.0004160700000000, -0.0005057400000000 ] - [ -0.0051529200000000, -0.0012831700000000, -0.0023072700000000 ] - [ 0.0010241500000000, -0.0004058300000000, 0.0017315000000000 ] - [ -0.0005771400000000, 0.0007401700000000, -0.0003834100000000 ] - [ 0.0002351400000000, 0.0002365700000000, 0.0030589000000000 ] - [ -0.0007822000000000, 0.0005281000000000, -0.0010320000000000 ] - [ -0.0005193600000000, 0.0003950400000000, 0.0003006000000000 ] - [ -0.0003444200000000, 0.0014758600000000, 0.0012731700000000 ] - [ 0.0000816400000000, 0.0000925500000000, -0.0001673100000000 ] - [ -0.0011269700000000, -0.0029953200000000, 0.0015091500000000 ] - [ 0.0070793400000000, -0.0016214700000000, -0.0025978400000000 ] - [ 0.0003522400000000, 0.0004148100000000, -0.0015308400000000 ] - [ 0.0011066000000000, 0.0001273300000000, 0.0003642400000000 ] - [ -0.0007217900000000, -0.0007513700000000, -0.0016104400000000 ] - [ 0.0013137400000000, 0.0005864300000000, 0.0005271300000000 ] - [ -0.0005030000000000, 0.0008916200000000, -0.0019919500000000 ]- atom: 67 displacement: [ 0.0099997337876960, 0.0000000000000000, 0.0000729669460111 ] forces: - [ -0.0036939700000000, 0.0009572200000000, 0.0010276600000000 ] - [ 0.0005633600000000, 0.0002796300000000, -0.0005960800000000 ] - [ 0.0018332900000000, -0.0002088300000000, 0.0000594800000000 ] - [ -0.0011355200000000, -0.0008115800000000, 0.0009700800000000 ] - [ 0.0013074700000000, -0.0000260700000000, 0.0000874000000000 ] - [ -0.0003707200000000, 0.0003048800000000, -0.0000429000000000 ] - [ -0.0008223700000000, -0.0000805100000000, -0.0001719200000000 ] - [ 0.0007917100000000, -0.0019125600000000, -0.0019610600000000 ] - [ -0.0003941800000000, -0.0004791900000000, 0.0009726900000000 ] - [ -0.0004792500000000, -0.0003316200000000, 0.0007946800000000 ] - [ -0.0014979200000000, -0.0010231900000000, -0.0007934800000000 ] - [ 0.0003711600000000, 0.0003242800000000, -0.0009035200000000 ] - [ -0.0033358500000000, -0.0012458500000000, -0.0005747000000000 ] - [ 0.0000854200000000, 0.0002476800000000, -0.0007890700000000 ] - [ -0.0008931800000000, -0.0002054000000000, -0.0008429400000000 ] - [ 0.0045879200000000, 0.0006867400000000, -0.0023279000000000 ] - [ 0.0000024400000000, 0.0000337500000000, 0.0002348800000000 ] - [ -0.0016274000000000, 0.0019730400000000, 0.0023301200000000 ] - [ 0.0093667700000000, 0.0001695000000000, 0.0011977100000000 ] - [ -0.0004465900000000, 0.0004243600000000, -0.0000829200000000 ] - [ 0.0075733500000000, -0.0017142200000000, 0.0012450500000000 ] - [ -0.0008182900000000, 0.0002088200000000, 0.0005762700000000 ] - [ -0.0010753300000000, 0.0001045400000000, -0.0002754100000000 ] - [ 0.0002292100000000, 0.0003192400000000, -0.0006673000000000 ] - [ 0.0095812000000000, 0.0034732100000000, 0.0000625400000000 ] - [ -0.0006069500000000, 0.0000502600000000, -0.0001989700000000 ] - [ 0.0008046200000000, -0.0004228700000000, 0.0002670300000000 ] - [ -0.0006013800000000, 0.0001290300000000, 0.0008791400000000 ] - [ -0.0013879100000000, -0.0001959400000000, -0.0006495800000000 ] - [ -0.0031909100000000, 0.0006737300000000, -0.0021638000000000 ] - [ 0.0005801300000000, -0.0024982200000000, 0.0032179800000000 ] - [ -0.0006071900000000, -0.0003368800000000, -0.0002279000000000 ] - [ -0.0015629500000000, -0.0024869900000000, -0.0000881400000000 ] - [ 0.0002091200000000, 0.0004016600000000, -0.0007220600000000 ] - [ 0.0014479400000000, -0.0004227400000000, -0.0004354600000000 ] - [ -0.0003627800000000, -0.0003584000000000, -0.0005398100000000 ] - [ -0.0002417400000000, -0.0002010300000000, -0.0004694100000000 ] - [ -0.0004412800000000, 0.0001180500000000, -0.0003098200000000 ] - [ -0.0007359900000000, -0.0000119300000000, 0.0005886800000000 ] - [ 0.0004964700000000, 0.0003396600000000, 0.0003134900000000 ] - [ -0.0018598700000000, 0.0003655100000000, 0.0006952800000000 ] - [ 0.0005699100000000, 0.0002346800000000, 0.0001288900000000 ] - [ 0.0093218000000000, 0.0009981100000000, -0.0006100300000000 ] - [ -0.0005607500000000, 0.0004970400000000, -0.0001754800000000 ] - [ -0.0007480600000000, -0.0000429600000000, -0.0000363300000000 ] - [ 0.0005951000000000, -0.0000910100000000, -0.0000485200000000 ] - [ -0.0005546300000000, -0.0003375300000000, -0.0000091700000000 ] - [ 0.0011778900000000, 0.0035482700000000, -0.0017917300000000 ] - [ 0.1395004200000000, 0.0698074200000000, 0.0512510300000000 ] - [ -0.0012131100000000, -0.0000135900000000, -0.0006286400000000 ] - [ -0.0019864800000000, -0.0016546200000000, -0.0042050700000000 ] - [ -0.0019650200000000, 0.0005681500000000, -0.0011355900000000 ] - [ -0.0002857400000000, -0.0006765300000000, -0.0001690400000000 ] - [ 0.0043498000000000, -0.0005529700000000, 0.0045734900000000 ] - [ -0.0061059300000000, 0.0064025700000000, -0.0046096100000000 ] - [ -0.0003586900000000, -0.0007110500000000, -0.0015563700000000 ] - [ -0.0014616300000000, -0.0011476000000000, 0.0001418100000000 ] - [ 0.0000984800000000, 0.0003810400000000, 0.0000300400000000 ] - [ -0.0012881400000000, 0.0002978500000000, 0.0010510200000000 ] - [ -0.0002711100000000, 0.0021720800000000, 0.0015590100000000 ] - [ 0.0031112600000000, 0.0055030400000000, -0.0018328500000000 ] - [ -0.0014644000000000, -0.0006921400000000, -0.0012508700000000 ] - [ 0.0011077700000000, 0.0000360000000000, 0.0019723600000000 ] - [ 0.0001061500000000, 0.0001093900000000, -0.0002890300000000 ] - [ -0.0012543000000000, -0.0031266900000000, -0.0003039500000000 ] - [ 0.0003175700000000, 0.0002767300000000, 0.0001579600000000 ] - [ -0.2186216600000000, -0.1285569200000000, -0.0934789500000000 ] - [ 0.0011701100000000, 0.0006053500000000, -0.0004688400000000 ] - [ 0.0011543800000000, -0.0002102200000000, 0.0008504900000000 ] - [ -0.0034710100000000, -0.0019496400000000, 0.0002094800000000 ] - [ 0.0005306900000000, 0.0002224600000000, -0.0002900300000000 ] - [ -0.0013396100000000, 0.0008764800000000, -0.0015928200000000 ] - [ 0.0005593000000000, -0.0002225000000000, -0.0017766200000000 ] - [ 0.0005622800000000, -0.0013334900000000, -0.0014724800000000 ] - [ 0.0011970700000000, 0.0017573000000000, 0.0001421000000000 ] - [ 0.0000107400000000, 0.0004128900000000, 0.0011134900000000 ] - [ 0.0017522700000000, 0.0002034400000000, -0.0007443400000000 ] - [ -0.0014720400000000, -0.0010690300000000, -0.0006730800000000 ] - [ 0.0010351600000000, -0.0006218300000000, -0.0006647200000000 ] - [ -0.0008531200000000, -0.0025134700000000, -0.0043110800000000 ] - [ -0.0007175200000000, -0.0000450400000000, 0.0000174200000000 ] - [ 0.0004711800000000, 0.0003936000000000, 0.0000880900000000 ] - [ 0.0027347100000000, 0.0003488900000000, 0.0005035600000000 ] - [ -0.0000764500000000, -0.0018519600000000, 0.0013995200000000 ] - [ -0.0009703500000000, 0.0006750000000000, -0.0017778300000000 ] - [ 0.0007953900000000, 0.0002789400000000, -0.0001847500000000 ] - [ 0.0090905600000000, 0.0409589200000000, -0.0003090000000000 ] - [ 0.0006830200000000, 0.0001797900000000, 0.0001863700000000 ] - [ 0.0025551500000000, -0.0035841300000000, -0.0005844700000000 ] - [ -0.0006147500000000, 0.0007551500000000, 0.0009081400000000 ] - [ 0.0018506200000000, 0.0011042300000000, -0.0007251800000000 ] - [ -0.0008404800000000, 0.0004731900000000, -0.0003867100000000 ] - [ -0.0035389600000000, -0.0024984900000000, -0.0002972600000000 ] - [ 0.0014601100000000, 0.0000423800000000, 0.0012343000000000 ] - [ 0.0002180100000000, -0.0048785300000000, 0.0075895000000000 ] - [ 0.0014519400000000, -0.0000086900000000, 0.0007126000000000 ] - [ 0.0015510900000000, -0.0001521400000000, 0.0008606700000000 ] - [ 0.0015512500000000, -0.0022841400000000, 0.0007703700000000 ] - [ 0.0162940300000000, -0.0009352300000000, 0.0002206500000000 ] - [ 0.0004471400000000, 0.0003923700000000, 0.0012488000000000 ] - [ 0.0029926000000000, 0.0067780700000000, 0.0055100900000000 ] - [ 0.0008828600000000, -0.0000643700000000, 0.0010187700000000 ] - [ -0.0003056900000000, 0.0017229400000000, 0.0020689200000000 ] - [ 0.0012782400000000, -0.0005078600000000, 0.0001555100000000 ] - [ 0.0006597200000000, -0.0000293500000000, 0.0011115200000000 ] - [ 0.0203749200000000, 0.0107548000000000, 0.0403047500000000 ] - [ -0.0005625400000000, 0.0050662800000000, -0.0061201900000000 ] - [ 0.0006387100000000, -0.0000442100000000, -0.0000422100000000 ] - [ 0.0038363100000000, -0.0003997200000000, 0.0028270800000000 ] - [ -0.0001264800000000, -0.0001217900000000, 0.0030966400000000 ] - [ 0.0016246600000000, 0.0015635400000000, -0.0002938200000000 ] - [ -0.0002837700000000, -0.0000797200000000, 0.0001462100000000 ]- atom: 67 displacement: [ -0.0099997337876960, 0.0000000000000000, -0.0000729669460111 ] forces: - [ 0.0036848400000000, -0.0001519800000000, -0.0010271100000000 ] - [ -0.0005661000000000, 0.0005248600000000, 0.0005966400000000 ] - [ -0.0018271700000000, -0.0006032200000000, -0.0000749700000000 ] - [ 0.0011358800000000, 0.0000094600000000, -0.0009734900000000 ] - [ -0.0013110000000000, 0.0008244100000000, -0.0000854500000000 ] - [ 0.0003734000000000, 0.0004984400000000, 0.0000413300000000 ] - [ 0.0008231800000000, -0.0007246400000000, 0.0001730200000000 ] - [ -0.0007931700000000, 0.0011028000000000, 0.0019584200000000 ] - [ -0.0001942500000000, 0.0000225800000000, 0.0002226100000000 ] - [ -0.0001151200000000, -0.0001274800000000, 0.0003998000000000 ] - [ 0.0012629000000000, 0.0003676800000000, 0.0002634700000000 ] - [ -0.0006102700000000, -0.0009762700000000, 0.0003705700000000 ] - [ 0.0039327300000000, 0.0017066800000000, -0.0006211200000000 ] - [ 0.0005059400000000, 0.0002099700000000, -0.0004031400000000 ] - [ 0.0014943400000000, -0.0002487700000000, -0.0003497300000000 ] - [ -0.0039806900000000, -0.0011301800000000, 0.0011462800000000 ] - [ -0.0000022700000000, -0.0000324100000000, -0.0002353000000000 ] - [ 0.0016277600000000, -0.0019735700000000, -0.0023432300000000 ] - [ -0.0099649100000000, 0.0003160400000000, -0.0012670900000000 ] - [ 0.0006908400000000, 0.0002354500000000, 0.0006155800000000 ] - [ -0.0081736200000000, 0.0021897400000000, -0.0000684400000000 ] - [ 0.0002263300000000, 0.0002488300000000, 0.0006161800000000 ] - [ 0.0008369300000000, 0.0005593700000000, -0.0002610400000000 ] - [ -0.0004736500000000, 0.0003408000000000, 0.0001329800000000 ] - [ -0.0095798700000000, -0.0035164100000000, -0.0000256500000000 ] - [ 0.0006086500000000, -0.0000464600000000, 0.0001959900000000 ] - [ -0.0005593200000000, -0.0002372100000000, 0.0002665200000000 ] - [ 0.0008412500000000, -0.0007982400000000, -0.0003483100000000 ] - [ 0.0007929900000000, -0.0002632700000000, 0.0018499400000000 ] - [ 0.0025883600000000, -0.0011305600000000, 0.0033627200000000 ] - [ -0.0008186800000000, 0.0018413900000000, -0.0037474500000000 ] - [ 0.0003649100000000, -0.0003224800000000, -0.0003117600000000 ] - [ 0.0021547000000000, 0.0029601600000000, -0.0011137100000000 ] - [ 0.0003858700000000, 0.0000548200000000, -0.0004766000000000 ] - [ -0.0008621600000000, -0.0000274800000000, -0.0007587800000000 ] - [ 0.0009611700000000, -0.0001045100000000, -0.0006566100000000 ] - [ 0.0002434000000000, 0.0001991900000000, 0.0004713200000000 ] - [ 0.0004443800000000, -0.0001185800000000, 0.0003124200000000 ] - [ 0.0009796100000000, 0.0006707300000000, -0.0000547000000000 ] - [ -0.0002597500000000, 0.0003194900000000, 0.0002241300000000 ] - [ 0.0012780400000000, 0.0000867300000000, 0.0004981800000000 ] - [ -0.0011700900000000, 0.0002237800000000, 0.0010669200000000 ] - [ -0.0099345400000000, -0.0004201900000000, 0.0005621500000000 ] - [ 0.0003222400000000, 0.0001636300000000, -0.0003628300000000 ] - [ 0.0007510400000000, 0.0000438400000000, 0.0000370700000000 ] - [ -0.0005977900000000, 0.0000866200000000, 0.0000502200000000 ] - [ 0.0007958400000000, -0.0003197500000000, 0.0005421100000000 ] - [ -0.0009135300000000, -0.0042096400000000, 0.0023361400000000 ] - [ -0.1351294500000000, -0.0641445300000000, -0.0472131300000000 ] - [ 0.0004388500000000, 0.0002602000000000, 0.0007187900000000 ] - [ 0.0011927100000000, 0.0014018000000000, 0.0042657300000000 ] - [ 0.0011843000000000, -0.0008136500000000, 0.0012201900000000 ] - [ 0.0010790400000000, 0.0004290400000000, 0.0001009300000000 ] - [ -0.0035651500000000, 0.0002836000000000, -0.0046304300000000 ] - [ 0.0068979100000000, -0.0061638400000000, 0.0045598200000000 ] - [ 0.0011320600000000, 0.0009491100000000, 0.0014576800000000 ] - [ 0.0006848300000000, 0.0014043600000000, -0.0000643300000000 ] - [ -0.0008910000000000, -0.0001379000000000, 0.0000419500000000 ] - [ 0.0005099400000000, -0.0005387300000000, -0.0009611700000000 ] - [ -0.0005187500000000, -0.0024090100000000, -0.0014831300000000 ] - [ -0.0023455500000000, -0.0057561600000000, 0.0017345700000000 ] - [ 0.0022592500000000, 0.0004446900000000, 0.0011826800000000 ] - [ -0.0003205400000000, 0.0001941100000000, -0.0020575900000000 ] - [ 0.0006798700000000, 0.0001350300000000, 0.0002108700000000 ] - [ 0.0009519500000000, 0.0035573600000000, 0.0003633800000000 ] - [ -0.0006083200000000, 0.0001477700000000, -0.0001022600000000 ] - [ 0.2151647300000000, 0.1239164700000000, 0.0874637500000000 ] - [ -0.0009034600000000, 0.0003700200000000, -0.0010892100000000 ] - [ -0.0014398500000000, -0.0007763000000000, 0.0007175300000000 ] - [ 0.0032140700000000, 0.0009826100000000, 0.0013569700000000 ] - [ -0.0008322100000000, -0.0006483800000000, 0.0003416000000000 ] - [ 0.0010611200000000, -0.0012936500000000, 0.0016504000000000 ] - [ -0.0002968700000000, -0.0007523200000000, 0.0001968600000000 ] - [ -0.0002885700000000, 0.0003504900000000, -0.0000906500000000 ] - [ -0.0014680200000000, -0.0007746300000000, 0.0014276600000000 ] - [ -0.0002782100000000, 0.0005642600000000, 0.0004522100000000 ] - [ -0.0021804600000000, -0.0003517900000000, 0.0011922300000000 ] - [ 0.0010617900000000, 0.0009158200000000, 0.0011246000000000 ] - [ -0.0007570000000000, 0.0001842200000000, 0.0005942500000000 ] - [ 0.0011590300000000, 0.0020738100000000, 0.0042479900000000 ] - [ 0.0003115000000000, 0.0001931100000000, 0.0004370200000000 ] - [ -0.0008893100000000, -0.0002412600000000, 0.0003589500000000 ] - [ -0.0023305700000000, -0.0004959300000000, -0.0009576000000000 ] - [ 0.0004967700000000, 0.0016945400000000, -0.0018350700000000 ] - [ 0.0013886400000000, -0.0005092900000000, 0.0013264900000000 ] - [ -0.0003880400000000, -0.0001297400000000, -0.0002627700000000 ] - [ -0.0089688800000000, -0.0401963600000000, 0.0003041900000000 ] - [ -0.0003927400000000, 0.0002455800000000, -0.0002391700000000 ] - [ -0.0028536100000000, 0.0040202700000000, 0.0006382600000000 ] - [ 0.0003332300000000, -0.0003214700000000, -0.0008403900000000 ] - [ -0.0015949000000000, -0.0001301000000000, -0.0008449700000000 ] - [ 0.0011196800000000, 0.0005142500000000, -0.0011794500000000 ] - [ 0.0032841600000000, 0.0015133800000000, 0.0018759100000000 ] - [ -0.0017399100000000, -0.0010245000000000, 0.0003271800000000 ] - [ -0.0004885000000000, 0.0044482400000000, -0.0075476100000000 ] - [ -0.0017428800000000, -0.0004080300000000, -0.0006630700000000 ] - [ -0.0012761100000000, -0.0008287100000000, -0.0024299800000000 ] - [ -0.0012824700000000, 0.0013039000000000, -0.0023365400000000 ] - [ -0.0167214100000000, 0.0018960800000000, 0.0013777600000000 ] - [ -0.0007177800000000, 0.0005832000000000, 0.0003357200000000 ] - [ -0.0033859100000000, -0.0069565200000000, -0.0050674300000000 ] - [ -0.0013050800000000, -0.0000972500000000, -0.0005742200000000 ] - [ 0.0005939900000000, -0.0021447000000000, -0.0021293500000000 ] - [ -0.0009939700000000, 0.0000833000000000, -0.0002127700000000 ] - [ -0.0010792500000000, 0.0001880000000000, -0.0006755300000000 ] - [ -0.0207400200000000, -0.0104099800000000, -0.0393234800000000 ] - [ 0.0010049000000000, -0.0052058500000000, 0.0056582900000000 ] - [ -0.0002376400000000, -0.0001020200000000, -0.0004136500000000 ] - [ -0.0034374700000000, 0.0005607300000000, -0.0032982600000000 ] - [ 0.0005513300000000, 0.0002690700000000, -0.0035226200000000 ] - [ -0.0013447800000000, -0.0011497200000000, 0.0002387800000000 ] - [ 0.0005794300000000, 0.0005096900000000, -0.0002015900000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006043500000000, 0.0017116300000000, 0.0003012200000000 ] - [ 0.0000060100000000, 0.0009851000000000, -0.0000967800000000 ] - [ 0.0015192700000000, -0.0001870500000000, -0.0021557200000000 ] - [ -0.0006144800000000, -0.0001583400000000, 0.0003456000000000 ] - [ 0.0007025600000000, -0.0025590500000000, -0.0001434400000000 ] - [ -0.0000653700000000, 0.0000860600000000, 0.0000037700000000 ] - [ -0.0001589700000000, -0.0006330200000000, 0.0000982600000000 ] - [ 0.0000696000000000, -0.0015449000000000, -0.0017418900000000 ] - [ -0.0000886500000000, -0.0011285000000000, 0.0006756700000000 ] - [ -0.0006211400000000, -0.0008916100000000, 0.0007197700000000 ] - [ -0.0008857900000000, -0.0000476400000000, -0.0001607800000000 ] - [ 0.0003016200000000, 0.0001167800000000, -0.0002641900000000 ] - [ -0.0036478700000000, -0.0016319600000000, -0.0019285300000000 ] - [ 0.0004476600000000, 0.0000812400000000, -0.0005676300000000 ] - [ -0.0000215700000000, 0.0000892300000000, -0.0005252000000000 ] - [ 0.0011928600000000, 0.0011021700000000, -0.0011339400000000 ] - [ 0.0000239200000000, 0.0004557100000000, 0.0003870400000000 ] - [ 0.0009978700000000, 0.0003847900000000, -0.0002671800000000 ] - [ 0.0009552100000000, 0.0079573700000000, 0.0010085000000000 ] - [ 0.0000619300000000, 0.0005461700000000, 0.0001004500000000 ] - [ -0.0005798900000000, 0.0070239100000000, 0.0001887200000000 ] - [ -0.0003440400000000, 0.0003059200000000, 0.0005395300000000 ] - [ -0.0003367200000000, -0.0001333300000000, -0.0002685800000000 ] - [ 0.0000554000000000, -0.0003821100000000, -0.0003537100000000 ] - [ 0.0021725600000000, 0.0155229800000000, -0.0040975800000000 ] - [ -0.0001223400000000, 0.0000918500000000, -0.0001272500000000 ] - [ 0.0000913100000000, -0.0007873000000000, 0.0008937700000000 ] - [ 0.0000166300000000, -0.0005293500000000, 0.0003431500000000 ] - [ -0.0002864700000000, 0.0005386400000000, 0.0004279800000000 ] - [ -0.0009989400000000, 0.0001637100000000, -0.0006027900000000 ] - [ -0.0002361800000000, -0.0045051600000000, 0.0037965400000000 ] - [ -0.0001657600000000, -0.0005254600000000, -0.0003714800000000 ] - [ -0.0021335800000000, -0.0000813100000000, -0.0002792400000000 ] - [ 0.0005490400000000, 0.0002868400000000, -0.0010495400000000 ] - [ 0.0005635000000000, -0.0016896200000000, -0.0006637100000000 ] - [ 0.0000981500000000, -0.0004501000000000, -0.0006027500000000 ] - [ -0.0002880300000000, -0.0002107900000000, -0.0003930700000000 ] - [ 0.0008896600000000, -0.0004199700000000, 0.0005521700000000 ] - [ -0.0001613500000000, -0.0004561300000000, 0.0002983800000000 ] - [ 0.0001479600000000, -0.0001919700000000, 0.0004271900000000 ] - [ -0.0009020400000000, 0.0000347000000000, 0.0005117600000000 ] - [ -0.0002358800000000, 0.0000717500000000, 0.0006198100000000 ] - [ -0.0002406900000000, 0.0076089700000000, 0.0005043300000000 ] - [ -0.0000190500000000, 0.0007390200000000, -0.0001960300000000 ] - [ -0.0001900500000000, -0.0001148300000000, 0.0000414000000000 ] - [ 0.0002363400000000, -0.0002986200000000, 0.0002968800000000 ] - [ -0.0002351500000000, -0.0001244400000000, 0.0000589000000000 ] - [ 0.0040784200000000, 0.0001191500000000, 0.0045710200000000 ] - [ 0.0663367700000000, 0.1111663900000000, 0.0353244000000000 ] - [ -0.0003967100000000, 0.0003808000000000, -0.0000532600000000 ] - [ -0.0029175000000000, -0.0014806800000000, -0.0057292900000000 ] - [ -0.0004182300000000, -0.0003903900000000, -0.0001526800000000 ] - [ 0.0005908900000000, -0.0004518000000000, 0.0003309900000000 ] - [ 0.0029403100000000, -0.0020280100000000, 0.0050767600000000 ] - [ -0.0002311300000000, 0.0011789100000000, -0.0004708800000000 ] - [ -0.0002546500000000, 0.0007060700000000, -0.0004218200000000 ] - [ -0.0009319400000000, -0.0007115000000000, 0.0000550100000000 ] - [ -0.0005683100000000, -0.0004137200000000, -0.0000254100000000 ] - [ -0.0014217200000000, 0.0009268500000000, 0.0019298500000000 ] - [ 0.0000253600000000, -0.0014081000000000, -0.0004186900000000 ] - [ 0.0022355500000000, 0.0005112200000000, 0.0014773100000000 ] - [ -0.0003924900000000, 0.0000664800000000, -0.0011344700000000 ] - [ 0.0026835500000000, -0.0063768000000000, -0.0027705500000000 ] - [ 0.0002828800000000, -0.0000706300000000, -0.0001452000000000 ] - [ -0.0049726200000000, 0.0087594100000000, 0.0001861500000000 ] - [ 0.0000220400000000, 0.0003806700000000, 0.0002608900000000 ] - [ -0.1281768000000000, -0.1865834900000000, -0.0375824900000000 ] - [ 0.0001752100000000, 0.0002038900000000, -0.0008129000000000 ] - [ 0.0002314900000000, -0.0006572000000000, 0.0006017100000000 ] - [ -0.0015095000000000, -0.0013743900000000, -0.0011674800000000 ] - [ -0.0002486500000000, 0.0004155200000000, -0.0000678300000000 ] - [ -0.0006232700000000, 0.0020282800000000, -0.0018171600000000 ] - [ 0.0009052400000000, 0.0001196800000000, -0.0023044700000000 ] - [ -0.0002064500000000, 0.0001167100000000, -0.0008086600000000 ] - [ -0.0013083100000000, 0.0055221100000000, 0.0006963200000000 ] - [ 0.0000165200000000, 0.0008865900000000, 0.0008822500000000 ] - [ 0.0018275100000000, 0.0003468600000000, -0.0010053800000000 ] - [ -0.0002815300000000, 0.0003415000000000, 0.0005635700000000 ] - [ 0.0003643700000000, -0.0014155800000000, -0.0007826300000000 ] - [ -0.0012086600000000, -0.0010327400000000, 0.0015141000000000 ] - [ -0.0003405000000000, 0.0011251700000000, 0.0003077400000000 ] - [ 0.0001625400000000, 0.0006027000000000, 0.0002301600000000 ] - [ 0.0016204300000000, 0.0000801600000000, 0.0008064300000000 ] - [ -0.0007396400000000, 0.0001706700000000, -0.0013140300000000 ] - [ 0.0000446100000000, 0.0036596400000000, 0.0005219400000000 ] - [ 0.0004642300000000, 0.0003582600000000, -0.0001724600000000 ] - [ 0.0442153500000000, 0.0451681200000000, -0.0006401700000000 ] - [ 0.0001059500000000, 0.0001140400000000, 0.0000816000000000 ] - [ 0.0002488100000000, -0.0006129800000000, -0.0000555100000000 ] - [ -0.0000047000000000, -0.0000808500000000, -0.0000807800000000 ] - [ 0.0006769700000000, 0.0011796100000000, -0.0006482100000000 ] - [ 0.0000333200000000, 0.0011407800000000, -0.0006860200000000 ] - [ -0.0020487500000000, 0.0011900100000000, -0.0022968800000000 ] - [ 0.0004710500000000, -0.0001405200000000, 0.0012854700000000 ] - [ -0.0012890800000000, -0.0025393700000000, -0.0020611200000000 ] - [ 0.0003039000000000, -0.0005787500000000, 0.0005776200000000 ] - [ 0.0018266900000000, -0.0012750400000000, 0.0011330700000000 ] - [ -0.0002813500000000, -0.0012742100000000, -0.0007609100000000 ] - [ 0.0013788000000000, -0.0025822400000000, 0.0009373800000000 ] - [ 0.0000376700000000, -0.0002809500000000, 0.0013461400000000 ] - [ 0.0074284000000000, 0.0062943600000000, 0.0068193800000000 ] - [ -0.0001016600000000, 0.0000056200000000, 0.0003546700000000 ] - [ 0.0002498900000000, 0.0022548000000000, 0.0021712100000000 ] - [ 0.0002372200000000, 0.0000839300000000, -0.0000340900000000 ] - [ -0.0000152400000000, -0.0002928100000000, 0.0003287900000000 ] - [ 0.0058835200000000, -0.0154261200000000, 0.0079654700000000 ] - [ 0.0041895900000000, 0.0049887500000000, -0.0071768800000000 ] - [ -0.0004483600000000, 0.0001323100000000, -0.0000960000000000 ] - [ 0.0007883500000000, -0.0003823500000000, -0.0001395000000000 ] - [ 0.0001781600000000, -0.0004388700000000, 0.0005612900000000 ] - [ 0.0011548800000000, 0.0006934800000000, -0.0003651100000000 ] - [ 0.0000065700000000, 0.0006585800000000, 0.0001505000000000 ]- atom: 67 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006110600000000, -0.0009187300000000, -0.0003084500000000 ] - [ -0.0000074600000000, -0.0001919600000000, 0.0000970800000000 ] - [ -0.0015160900000000, -0.0006294600000000, 0.0021511000000000 ] - [ 0.0006150600000000, -0.0006387400000000, -0.0003448600000000 ] - [ -0.0006919700000000, 0.0033593700000000, 0.0001397000000000 ] - [ 0.0000651200000000, 0.0007096000000000, -0.0000021600000000 ] - [ 0.0001560200000000, -0.0001603300000000, -0.0000975200000000 ] - [ -0.0000698600000000, 0.0007636700000000, 0.0017395800000000 ] - [ -0.0004862200000000, 0.0006782300000000, 0.0005409000000000 ] - [ 0.0000567000000000, 0.0004384900000000, 0.0004959800000000 ] - [ 0.0006527700000000, -0.0006274600000000, -0.0003555000000000 ] - [ -0.0005384000000000, -0.0007949500000000, -0.0002479700000000 ] - [ 0.0042316700000000, 0.0020988500000000, 0.0007047100000000 ] - [ 0.0001188700000000, 0.0003717100000000, -0.0006450500000000 ] - [ 0.0005934700000000, -0.0005400100000000, -0.0006865700000000 ] - [ -0.0006356400000000, -0.0015598900000000, -0.0000537300000000 ] - [ -0.0000214100000000, -0.0004557000000000, -0.0003852400000000 ] - [ -0.0010015100000000, -0.0003780800000000, 0.0002679500000000 ] - [ -0.0007356000000000, -0.0073239500000000, -0.0004727300000000 ] - [ 0.0001775500000000, 0.0001252500000000, 0.0004167000000000 ] - [ -0.0000982700000000, -0.0077267900000000, 0.0010780200000000 ] - [ -0.0002273000000000, 0.0001460400000000, 0.0006738700000000 ] - [ 0.0000983200000000, 0.0008105400000000, -0.0002479500000000 ] - [ -0.0002909900000000, 0.0010626800000000, -0.0001572000000000 ] - [ -0.0021843200000000, -0.0148781800000000, 0.0034827800000000 ] - [ 0.0001245500000000, -0.0000901400000000, 0.0001266200000000 ] - [ 0.0001444100000000, 0.0001079000000000, -0.0003799400000000 ] - [ 0.0002165600000000, -0.0001474700000000, 0.0001695300000000 ] - [ -0.0002907400000000, -0.0009959500000000, 0.0007798000000000 ] - [ 0.0004455600000000, -0.0006219400000000, 0.0018303300000000 ] - [ 0.0000071500000000, 0.0038273500000000, -0.0042953600000000 ] - [ -0.0000705500000000, -0.0001515300000000, -0.0001416500000000 ] - [ 0.0027212300000000, 0.0005316900000000, -0.0009388800000000 ] - [ 0.0000234300000000, 0.0001626300000000, -0.0001599500000000 ] - [ 0.0000010800000000, 0.0012410300000000, -0.0005448000000000 ] - [ 0.0004737500000000, -0.0000019600000000, -0.0006095600000000 ] - [ 0.0002906100000000, 0.0002097700000000, 0.0003953100000000 ] - [ -0.0008967600000000, 0.0004182400000000, -0.0005613800000000 ] - [ 0.0003915600000000, 0.0011274300000000, 0.0002170100000000 ] - [ 0.0000883700000000, 0.0008682400000000, 0.0000872800000000 ] - [ 0.0003268300000000, 0.0004143500000000, 0.0006931800000000 ] - [ -0.0003292600000000, 0.0003821300000000, 0.0005944800000000 ] - [ 0.0000204300000000, -0.0069415500000000, -0.0010496700000000 ] - [ -0.0002150600000000, -0.0000632200000000, -0.0003151500000000 ] - [ 0.0001886000000000, 0.0001136500000000, -0.0000416200000000 ] - [ -0.0002367600000000, 0.0002991900000000, -0.0002980100000000 ] - [ 0.0004734200000000, -0.0005500700000000, 0.0004577100000000 ] - [ -0.0038686100000000, -0.0008288300000000, -0.0040898500000000 ] - [ -0.0630197100000000, -0.1088829700000000, -0.0328831200000000 ] - [ -0.0003337700000000, -0.0000744900000000, 0.0001534100000000 ] - [ 0.0021939000000000, 0.0011737000000000, 0.0058524700000000 ] - [ -0.0003102300000000, 0.0000804000000000, 0.0002494100000000 ] - [ 0.0001354800000000, 0.0001364900000000, -0.0004287100000000 ] - [ -0.0022259000000000, 0.0017265800000000, -0.0052034700000000 ] - [ 0.0009413500000000, -0.0008484300000000, 0.0003665600000000 ] - [ 0.0009871300000000, -0.0003962600000000, 0.0003240300000000 ] - [ 0.0002080000000000, 0.0010222500000000, 0.0000464300000000 ] - [ -0.0001619200000000, 0.0007222100000000, 0.0001258700000000 ] - [ 0.0006861800000000, -0.0012251400000000, -0.0018124200000000 ] - [ -0.0007602800000000, 0.0011190100000000, 0.0005215900000000 ] - [ -0.0014890200000000, -0.0007793300000000, -0.0015922600000000 ] - [ 0.0011299100000000, -0.0003671900000000, 0.0010398600000000 ] - [ -0.0019588200000000, 0.0067047800000000, 0.0026907500000000 ] - [ 0.0004527200000000, 0.0003770700000000, 0.0000493200000000 ] - [ 0.0047592600000000, -0.0083819800000000, -0.0000788500000000 ] - [ -0.0002831000000000, 0.0000680900000000, -0.0001629800000000 ] - [ 0.1237841900000000, 0.1857955200000000, 0.0344888700000000 ] - [ -0.0000092400000000, 0.0007283700000000, -0.0008074000000000 ] - [ -0.0003920300000000, -0.0002716700000000, 0.0010150800000000 ] - [ 0.0013517100000000, 0.0004510500000000, 0.0028006400000000 ] - [ -0.0000030100000000, -0.0008552200000000, 0.0001628900000000 ] - [ 0.0003610500000000, -0.0024890000000000, 0.0019240300000000 ] - [ -0.0007427500000000, -0.0010546400000000, 0.0006755400000000 ] - [ 0.0003741000000000, -0.0010563300000000, -0.0008068800000000 ] - [ 0.0011610100000000, -0.0046013300000000, 0.0009260800000000 ] - [ -0.0001821900000000, 0.0000468200000000, 0.0007335500000000 ] - [ -0.0022233500000000, -0.0004722700000000, 0.0014455300000000 ] - [ -0.0001223500000000, -0.0004712300000000, -0.0001241300000000 ] - [ -0.0001059600000000, 0.0009634700000000, 0.0006795300000000 ] - [ 0.0014750200000000, 0.0005777600000000, -0.0016225800000000 ] - [ -0.0000667300000000, -0.0010008600000000, 0.0001354200000000 ] - [ -0.0005676400000000, -0.0004793000000000, 0.0002231900000000 ] - [ -0.0012209400000000, -0.0002124100000000, -0.0012477200000000 ] - [ 0.0011503000000000, -0.0003110500000000, 0.0008886600000000 ] - [ 0.0003570900000000, -0.0035445600000000, -0.0009842700000000 ] - [ -0.0000553000000000, -0.0002368900000000, -0.0002810700000000 ] - [ -0.0430970500000000, -0.0440384300000000, 0.0004978600000000 ] - [ 0.0001509900000000, 0.0003297000000000, -0.0001791700000000 ] - [ -0.0004984200000000, 0.0010413400000000, 0.0001512700000000 ] - [ -0.0002547700000000, 0.0005224600000000, 0.0001765800000000 ] - [ -0.0005094100000000, -0.0002454700000000, -0.0009709600000000 ] - [ 0.0001307800000000, -0.0002096500000000, -0.0009340200000000 ] - [ 0.0018712800000000, -0.0021339300000000, 0.0039071300000000 ] - [ -0.0006429000000000, -0.0007990000000000, 0.0003318600000000 ] - [ 0.0010733600000000, 0.0020543200000000, 0.0022176100000000 ] - [ -0.0005712400000000, 0.0001272600000000, -0.0004814900000000 ] - [ -0.0016707200000000, 0.0003509400000000, -0.0027635200000000 ] - [ 0.0004446900000000, 0.0003537500000000, -0.0008567300000000 ] - [ -0.0015035400000000, 0.0035206000000000, 0.0006794700000000 ] - [ -0.0002015000000000, 0.0012145600000000, 0.0002661300000000 ] - [ -0.0079170800000000, -0.0064778600000000, -0.0064246500000000 ] - [ -0.0003036900000000, -0.0001237900000000, 0.0000943700000000 ] - [ 0.0000092500000000, -0.0027120400000000, -0.0022839600000000 ] - [ 0.0000202400000000, -0.0005271300000000, -0.0000589100000000 ] - [ -0.0003946800000000, 0.0004137000000000, 0.0001113500000000 ] - [ -0.0065409400000000, 0.0153906000000000, -0.0077954200000000 ] - [ -0.0038335300000000, -0.0051421700000000, 0.0067826700000000 ] - [ 0.0008556100000000, -0.0002590300000000, -0.0003535200000000 ] - [ -0.0003778200000000, 0.0005066000000000, -0.0002987800000000 ] - [ 0.0002275800000000, 0.0005644200000000, -0.0010250500000000 ] - [ -0.0008923700000000, -0.0002414300000000, 0.0002701900000000 ] - [ 0.0002503500000000, -0.0002124900000000, -0.0002520700000000 ]- atom: 67 displacement: [ -0.0067650466215991, 0.0000000000000000, 0.0073643834913447 ] forces: - [ 0.0017473500000000, 0.0002901900000000, 0.0005838400000000 ] - [ -0.0002749200000000, 0.0004468100000000, -0.0009541400000000 ] - [ 0.0000737900000000, -0.0018999800000000, -0.0011719000000000 ] - [ 0.0010472500000000, -0.0000042600000000, -0.0008129400000000 ] - [ -0.0010159700000000, 0.0006842000000000, 0.0009912600000000 ] - [ 0.0003484400000000, 0.0004018300000000, -0.0003880800000000 ] - [ 0.0000920400000000, -0.0005127100000000, 0.0002043300000000 ] - [ -0.0005602500000000, -0.0006377800000000, 0.0007243800000000 ] - [ 0.0000134800000000, -0.0003677300000000, 0.0003527800000000 ] - [ 0.0000807200000000, -0.0001276100000000, 0.0004271100000000 ] - [ 0.0003266300000000, 0.0001885700000000, 0.0004414500000000 ] - [ -0.0006868300000000, -0.0003412700000000, -0.0008021300000000 ] - [ 0.0025658500000000, 0.0002583900000000, 0.0000411300000000 ] - [ 0.0002759600000000, 0.0002260000000000, -0.0011566900000000 ] - [ 0.0010425500000000, -0.0002406300000000, -0.0002762900000000 ] - [ -0.0018674200000000, -0.0008191300000000, -0.0027917900000000 ] - [ 0.0002523100000000, 0.0001662200000000, -0.0006184100000000 ] - [ 0.0020698700000000, -0.0016767400000000, -0.0010046700000000 ] - [ -0.0055489900000000, 0.0005037200000000, 0.0052874500000000 ] - [ 0.0003573300000000, 0.0003153700000000, -0.0000005600000000 ] - [ -0.0053219600000000, 0.0009038400000000, 0.0059535100000000 ] - [ 0.0000267300000000, 0.0002622400000000, 0.0002283500000000 ] - [ 0.0004993300000000, 0.0003081600000000, 0.0000052500000000 ] - [ -0.0004719200000000, 0.0004873100000000, -0.0005735700000000 ] - [ -0.0057670300000000, -0.0043587000000000, 0.0073396200000000 ] - [ 0.0002835300000000, -0.0000313500000000, -0.0002167300000000 ] - [ 0.0000760000000000, -0.0002613200000000, -0.0002188300000000 ] - [ 0.0006522200000000, -0.0006835100000000, 0.0001376500000000 ] - [ -0.0007789700000000, -0.0004498300000000, 0.0011030600000000 ] - [ -0.0001576900000000, -0.0003271900000000, 0.0002982700000000 ] - [ 0.0001010600000000, 0.0013024900000000, -0.0020874000000000 ] - [ 0.0002815100000000, -0.0003839600000000, -0.0006323600000000 ] - [ 0.0013720700000000, 0.0019756400000000, 0.0004829000000000 ] - [ 0.0006053600000000, 0.0001521900000000, -0.0012968800000000 ] - [ -0.0002574100000000, -0.0001577100000000, -0.0006570100000000 ] - [ 0.0006569200000000, -0.0001987600000000, -0.0006993200000000 ] - [ -0.0000981800000000, 0.0000265400000000, -0.0001559800000000 ] - [ 0.0002715800000000, 0.0002461100000000, 0.0006079600000000 ] - [ 0.0007571800000000, 0.0004610900000000, 0.0003202300000000 ] - [ -0.0001121900000000, 0.0002776600000000, -0.0002989900000000 ] - [ 0.0005655400000000, 0.0000640800000000, 0.0008903000000000 ] - [ -0.0007822100000000, 0.0001541800000000, 0.0000410000000000 ] - [ -0.0100843500000000, -0.0012351500000000, 0.0094095600000000 ] - [ 0.0003191700000000, 0.0003401200000000, -0.0006552500000000 ] - [ 0.0004653200000000, 0.0000408100000000, 0.0002882200000000 ] - [ -0.0005395100000000, 0.0003009800000000, -0.0006668300000000 ] - [ 0.0003166700000000, -0.0002881300000000, 0.0001857400000000 ] - [ -0.0022651400000000, 0.0006839600000000, 0.0009480400000000 ] - [ -0.0575168100000000, -0.0196084200000000, 0.0304860400000000 ] - [ -0.0001872100000000, 0.0004140300000000, -0.0002479800000000 ] - [ -0.0005701200000000, 0.0003319700000000, 0.0004290300000000 ] - [ -0.0003919800000000, 0.0000682400000000, 0.0000256400000000 ] - [ 0.0012691100000000, 0.0002269100000000, 0.0003340600000000 ] - [ -0.0019904500000000, 0.0018605800000000, -0.0040897200000000 ] - [ 0.0046950100000000, -0.0040290200000000, 0.0038962500000000 ] - [ -0.0001767900000000, -0.0000571100000000, -0.0011205600000000 ] - [ 0.0004087500000000, 0.0005949000000000, 0.0005295000000000 ] - [ -0.0013310500000000, 0.0001059300000000, -0.0011627000000000 ] - [ 0.0005406300000000, -0.0001154200000000, 0.0001859200000000 ] - [ 0.0000335000000000, -0.0045593800000000, -0.0024393100000000 ] - [ -0.0005687700000000, 0.0000326900000000, -0.0017357000000000 ] - [ 0.0010025600000000, -0.0001523400000000, 0.0005151100000000 ] - [ 0.0006939200000000, 0.0004444500000000, -0.0000679800000000 ] - [ 0.0003389300000000, -0.0000741400000000, -0.0005430800000000 ] - [ 0.0004868300000000, 0.0017150700000000, -0.0020887200000000 ] - [ -0.0003597100000000, 0.0002948700000000, 0.0004411800000000 ] - [ 0.0816223300000000, 0.0593541700000000, -0.0398566600000000 ] - [ -0.0002884200000000, 0.0004520000000000, -0.0003790200000000 ] - [ -0.0010183700000000, -0.0008759200000000, 0.0003633600000000 ] - [ 0.0016484400000000, -0.0009943900000000, 0.0026328400000000 ] - [ -0.0008691300000000, -0.0003347900000000, 0.0000734100000000 ] - [ 0.0003763000000000, -0.0020176500000000, 0.0018253200000000 ] - [ -0.0006231400000000, -0.0007001300000000, -0.0002345800000000 ] - [ -0.0008234000000000, 0.0011363100000000, -0.0004321300000000 ] - [ -0.0015571700000000, -0.0002450600000000, 0.0004810800000000 ] - [ -0.0000454900000000, 0.0005176300000000, 0.0012135600000000 ] - [ -0.0014790200000000, -0.0001611600000000, 0.0000243400000000 ] - [ 0.0007579100000000, 0.0013795400000000, 0.0024770700000000 ] - [ -0.0008307600000000, -0.0002663600000000, 0.0003034200000000 ] - [ -0.0014440100000000, 0.0036492600000000, 0.0060186400000000 ] - [ 0.0001465900000000, 0.0005597000000000, 0.0014991400000000 ] - [ -0.0008869400000000, -0.0000480200000000, -0.0001794900000000 ] - [ -0.0006012700000000, 0.0002229000000000, -0.0009390400000000 ] - [ 0.0008869000000000, -0.0002401800000000, 0.0013788000000000 ] - [ 0.0004085700000000, -0.0001053400000000, -0.0003718900000000 ] - [ -0.0000953100000000, 0.0000715700000000, 0.0003710100000000 ] - [ -0.0081409700000000, -0.0300992900000000, -0.0136359100000000 ] - [ -0.0001652600000000, 0.0000607900000000, 0.0004466000000000 ] - [ -0.0018688200000000, 0.0025513900000000, -0.0001883100000000 ] - [ 0.0000410100000000, 0.0003593700000000, 0.0007012200000000 ] - [ -0.0009335900000000, 0.0002201800000000, -0.0012058300000000 ] - [ 0.0011351900000000, 0.0006374000000000, 0.0000285900000000 ] - [ 0.0013128100000000, -0.0014759600000000, 0.0022227200000000 ] - [ -0.0009396600000000, -0.0005370000000000, 0.0007623600000000 ] - [ 0.0035567900000000, -0.0014177800000000, 0.0000776700000000 ] - [ -0.0003944200000000, -0.0000860300000000, 0.0000548400000000 ] - [ 0.0003784500000000, -0.0007871600000000, -0.0009859100000000 ] - [ 0.0004440500000000, -0.0007620500000000, -0.0009183000000000 ] - [ -0.0118221500000000, 0.0013975300000000, -0.0011178300000000 ] - [ -0.0002541400000000, 0.0001912300000000, 0.0017785600000000 ] - [ 0.0013780200000000, -0.0005608900000000, -0.0022276800000000 ] - [ -0.0006234300000000, -0.0002117400000000, 0.0005389800000000 ] - [ 0.0006567600000000, -0.0007029500000000, -0.0003710100000000 ] - [ -0.0001897700000000, -0.0003726100000000, -0.0001552800000000 ] - [ -0.0003098900000000, 0.0000448900000000, 0.0002452700000000 ] - [ 0.0172388000000000, 0.0023923700000000, -0.0068055800000000 ] - [ -0.0015997900000000, -0.0068310500000000, 0.0040113300000000 ] - [ -0.0008613500000000, 0.0000985800000000, 0.0000837700000000 ] - [ -0.0017219200000000, 0.0004567000000000, -0.0031925000000000 ] - [ 0.0010037800000000, 0.0004738600000000, 0.0004188500000000 ] - [ -0.0005033000000000, -0.0005461700000000, -0.0004737400000000 ] - [ 0.0005689600000000, 0.0001932100000000, 0.0011343100000000 ]- atom: 67 displacement: [ 0.0067650466215991, 0.0000000000000000, -0.0073643834913447 ] forces: - [ -0.0017422900000000, 0.0005068400000000, -0.0005964500000000 ] - [ 0.0002742400000000, 0.0003573300000000, 0.0009512400000000 ] - [ -0.0000531000000000, 0.0010819200000000, 0.0011346100000000 ] - [ -0.0010405500000000, -0.0007986500000000, 0.0008090800000000 ] - [ 0.0010120600000000, 0.0001226700000000, -0.0009864900000000 ] - [ -0.0003488300000000, 0.0004037600000000, 0.0003905100000000 ] - [ -0.0000930400000000, -0.0002917000000000, -0.0002045300000000 ] - [ 0.0005535100000000, -0.0001548800000000, -0.0007130000000000 ] - [ -0.0006091600000000, -0.0000827000000000, 0.0008379400000000 ] - [ -0.0006691400000000, -0.0003200500000000, 0.0007598300000000 ] - [ -0.0005650000000000, -0.0008460900000000, -0.0009701900000000 ] - [ 0.0004454500000000, -0.0003130800000000, 0.0002736800000000 ] - [ -0.0019488200000000, 0.0002102400000000, -0.0012325400000000 ] - [ 0.0003246200000000, 0.0002343100000000, -0.0000361500000000 ] - [ -0.0004414700000000, -0.0002151700000000, -0.0009185500000000 ] - [ 0.0024347900000000, 0.0003586800000000, 0.0015994800000000 ] - [ -0.0002558600000000, -0.0001677500000000, 0.0006216400000000 ] - [ -0.0020502300000000, 0.0016676900000000, 0.0009980200000000 ] - [ 0.0057621600000000, 0.0001237000000000, -0.0047795900000000 ] - [ -0.0001136400000000, 0.0003369000000000, 0.0005387000000000 ] - [ 0.0047334900000000, -0.0004339700000000, -0.0047883200000000 ] - [ -0.0006223600000000, 0.0001878500000000, 0.0009627600000000 ] - [ -0.0007397500000000, 0.0003517700000000, -0.0005425400000000 ] - [ 0.0002308100000000, 0.0001706700000000, 0.0000379800000000 ] - [ 0.0056971800000000, 0.0045705500000000, -0.0074601100000000 ] - [ -0.0002845700000000, 0.0000336300000000, 0.0002155800000000 ] - [ 0.0001697400000000, -0.0003940400000000, 0.0007515400000000 ] - [ -0.0004083100000000, 0.0000229500000000, 0.0003968800000000 ] - [ 0.0001762300000000, -0.0000089100000000, 0.0000893800000000 ] - [ -0.0004219600000000, -0.0001355200000000, 0.0009185200000000 ] - [ -0.0003395900000000, -0.0019447400000000, 0.0015362400000000 ] - [ -0.0005202900000000, -0.0002692900000000, 0.0000932200000000 ] - [ -0.0007805700000000, -0.0015208900000000, -0.0016685600000000 ] - [ -0.0000123900000000, 0.0003007100000000, 0.0001108200000000 ] - [ 0.0008513300000000, -0.0002857900000000, -0.0005387500000000 ] - [ -0.0000557500000000, -0.0002590200000000, -0.0004917300000000 ] - [ 0.0000998000000000, -0.0000278100000000, 0.0001569900000000 ] - [ -0.0002729500000000, -0.0002462400000000, -0.0006093500000000 ] - [ -0.0005166700000000, 0.0001950100000000, 0.0002115600000000 ] - [ 0.0003524000000000, 0.0003801400000000, 0.0008353800000000 ] - [ -0.0011576300000000, 0.0003894100000000, 0.0002993700000000 ] - [ 0.0001809700000000, 0.0003053000000000, 0.0011549200000000 ] - [ 0.0089380000000000, 0.0016947400000000, -0.0089583100000000 ] - [ -0.0005621300000000, 0.0003114400000000, 0.0001205500000000 ] - [ -0.0004656900000000, -0.0000385300000000, -0.0002899100000000 ] - [ 0.0005380500000000, -0.0003038000000000, 0.0006699100000000 ] - [ -0.0000779700000000, -0.0003658100000000, 0.0003480300000000 ] - [ 0.0025014800000000, -0.0013617300000000, -0.0004067000000000 ] - [ 0.0561230000000000, 0.0195415300000000, -0.0303164200000000 ] - [ -0.0005884900000000, -0.0001846800000000, 0.0003541100000000 ] - [ -0.0002099900000000, -0.0005692900000000, -0.0003439700000000 ] - [ -0.0003878300000000, -0.0002949600000000, 0.0000786100000000 ] - [ -0.0004922200000000, -0.0004603500000000, -0.0004272000000000 ] - [ 0.0027607200000000, -0.0020975000000000, 0.0039839700000000 ] - [ -0.0039009900000000, 0.0042468700000000, -0.0039716100000000 ] - [ 0.0009579900000000, 0.0002900700000000, 0.0010260900000000 ] - [ -0.0011856200000000, -0.0003502200000000, -0.0004383900000000 ] - [ 0.0005535100000000, 0.0001298300000000, 0.0012594400000000 ] - [ -0.0013175000000000, -0.0001194400000000, -0.0000988000000000 ] - [ -0.0008203200000000, 0.0043039300000000, 0.0025176000000000 ] - [ 0.0013451300000000, -0.0002600700000000, 0.0016286300000000 ] - [ -0.0002102800000000, -0.0000811000000000, -0.0005969000000000 ] - [ 0.0000866800000000, -0.0002079800000000, -0.0000287000000000 ] - [ 0.0004396400000000, 0.0003081400000000, 0.0004482300000000 ] - [ -0.0007709200000000, -0.0012893900000000, 0.0021747000000000 ] - [ 0.0000924700000000, 0.0001139200000000, -0.0003794900000000 ] - [ -0.0792774700000000, -0.0580237800000000, 0.0373660500000000 ] - [ 0.0005636200000000, 0.0005444200000000, -0.0011741400000000 ] - [ 0.0007420000000000, -0.0001206100000000, 0.0012005100000000 ] - [ -0.0019019200000000, 0.0000178400000000, -0.0010651800000000 ] - [ 0.0005885700000000, -0.0000866700000000, -0.0000092400000000 ] - [ -0.0006389300000000, 0.0016050900000000, -0.0017533200000000 ] - [ 0.0008879400000000, -0.0002866400000000, -0.0013217500000000 ] - [ 0.0010966000000000, -0.0021326700000000, -0.0011283800000000 ] - [ 0.0012856900000000, 0.0012297400000000, 0.0010839800000000 ] - [ -0.0002331100000000, 0.0004702600000000, 0.0003451200000000 ] - [ 0.0010410800000000, 0.0000171400000000, 0.0004155600000000 ] - [ -0.0011929300000000, -0.0015208800000000, -0.0020391700000000 ] - [ 0.0011088400000000, -0.0001581300000000, -0.0003799900000000 ] - [ 0.0017140600000000, -0.0040448000000000, -0.0060244000000000 ] - [ -0.0005778300000000, -0.0004226500000000, -0.0010778800000000 ] - [ 0.0004377400000000, 0.0001940800000000, 0.0005977300000000 ] - [ 0.0010294200000000, -0.0003759100000000, 0.0005120200000000 ] - [ -0.0004539800000000, 0.0000817800000000, -0.0017900600000000 ] - [ 0.0000222600000000, 0.0002463200000000, -0.0000508000000000 ] - [ 0.0005216700000000, 0.0000808400000000, -0.0007885300000000 ] - [ 0.0082419700000000, 0.0305939500000000, 0.0137823600000000 ] - [ 0.0004554800000000, 0.0003598000000000, -0.0005034900000000 ] - [ 0.0015756700000000, -0.0021246800000000, 0.0002520900000000 ] - [ -0.0003183300000000, 0.0000590600000000, -0.0006385800000000 ] - [ 0.0012044500000000, 0.0007636500000000, -0.0003548500000000 ] - [ -0.0008622200000000, 0.0003600600000000, -0.0015906000000000 ] - [ -0.0015842100000000, 0.0004752100000000, -0.0006506400000000 ] - [ 0.0006560100000000, -0.0004588800000000, 0.0007865500000000 ] - [ -0.0038414700000000, 0.0009947500000000, 0.0000146400000000 ] - [ 0.0001192300000000, -0.0003201400000000, 0.0000027700000000 ] - [ -0.0000970500000000, -0.0002021600000000, -0.0005767300000000 ] - [ -0.0001733000000000, -0.0002257500000000, -0.0006468200000000 ] - [ 0.0114426100000000, -0.0004030900000000, 0.0026725500000000 ] - [ -0.0000165100000000, 0.0007998600000000, -0.0002212200000000 ] - [ -0.0018052200000000, 0.0004115700000000, 0.0026522100000000 ] - [ 0.0001805400000000, 0.0000581800000000, -0.0001275600000000 ] - [ -0.0003887100000000, 0.0002925800000000, 0.0003102900000000 ] - [ 0.0004744500000000, -0.0000491900000000, 0.0000918900000000 ] - [ -0.0001227500000000, 0.0001085900000000, 0.0001708700000000 ] - [ -0.0178651100000000, -0.0023013300000000, 0.0069770800000000 ] - [ 0.0020191300000000, 0.0066327200000000, -0.0044205600000000 ] - [ 0.0012968600000000, -0.0002420300000000, -0.0005124400000000 ] - [ 0.0021526600000000, -0.0002907300000000, 0.0027567000000000 ] - [ -0.0005710000000000, -0.0003248700000000, -0.0008588900000000 ] - [ 0.0007707300000000, 0.0009448000000000, 0.0004178700000000 ] - [ -0.0002887800000000, 0.0002219500000000, -0.0012060700000000 ]- atom: 77 displacement: [ 0.0099997337876960, 0.0000000000000000, 0.0000729669460111 ] forces: - [ 0.0024785100000000, 0.0010434200000000, -0.0003477400000000 ] - [ -0.0005376000000000, 0.0004046800000000, 0.0001884600000000 ] - [ -0.0002514000000000, -0.0006260000000000, -0.0000424500000000 ] - [ 0.0000518600000000, -0.0004121900000000, -0.0004598600000000 ] - [ -0.0013515100000000, 0.0004543700000000, 0.0002024900000000 ] - [ 0.0012227200000000, 0.0011281200000000, -0.0009734500000000 ] - [ -0.0005184200000000, -0.0000027500000000, 0.0023167100000000 ] - [ -0.0000030300000000, -0.0002789500000000, 0.0003645000000000 ] - [ -0.0000839800000000, 0.0034900700000000, 0.0005162000000000 ] - [ -0.0007476600000000, -0.0002821200000000, 0.0003074000000000 ] - [ -0.0000653200000000, 0.0002351100000000, 0.0002573800000000 ] - [ -0.0001595700000000, -0.0004430100000000, -0.0004593200000000 ] - [ 0.0097748700000000, -0.0002970400000000, -0.0022209500000000 ] - [ -0.0002170700000000, 0.0004584000000000, 0.0001019700000000 ] - [ 0.0017035800000000, 0.0024369000000000, 0.0020883500000000 ] - [ -0.0001717000000000, -0.0002928400000000, -0.0004559900000000 ] - [ -0.0004097500000000, -0.0029874700000000, -0.0022374600000000 ] - [ -0.0009373900000000, 0.0000682300000000, -0.0007064500000000 ] - [ -0.0010759100000000, 0.0003106600000000, 0.0003215200000000 ] - [ 0.0005358600000000, 0.0003556100000000, -0.0000937000000000 ] - [ -0.0009454500000000, 0.0000869900000000, 0.0006613100000000 ] - [ 0.0000670200000000, 0.0002672700000000, 0.0005607300000000 ] - [ 0.0018742200000000, -0.0003529900000000, -0.0013556100000000 ] - [ -0.0011304300000000, 0.0002527300000000, -0.0000471500000000 ] - [ -0.0016109600000000, -0.0004739500000000, -0.0003155100000000 ] - [ 0.0003202800000000, 0.0000505500000000, -0.0003371000000000 ] - [ -0.0035698800000000, 0.0003395600000000, -0.0011904100000000 ] - [ -0.0003352500000000, -0.0005690500000000, -0.0010680300000000 ] - [ -0.0011706400000000, 0.0002302000000000, 0.0014080800000000 ] - [ 0.0002906200000000, -0.0002056800000000, 0.0005628900000000 ] - [ -0.0059161100000000, 0.0011211300000000, 0.0004595200000000 ] - [ -0.0000993500000000, -0.0003469700000000, -0.0003935900000000 ] - [ -0.0004393700000000, 0.0004533900000000, -0.0007308900000000 ] - [ 0.0005949100000000, 0.0001583100000000, -0.0007026500000000 ] - [ -0.0008428100000000, 0.0002191100000000, -0.0006116800000000 ] - [ 0.0007235200000000, -0.0003466500000000, -0.0012700800000000 ] - [ -0.0003345800000000, -0.0003946300000000, 0.0002797700000000 ] - [ 0.0005956700000000, 0.0003747000000000, 0.0003558600000000 ] - [ 0.0084018400000000, -0.0015643900000000, 0.0003603100000000 ] - [ -0.0003760000000000, 0.0003005000000000, 0.0002999600000000 ] - [ 0.0138213100000000, 0.0029622000000000, 0.0091564300000000 ] - [ -0.0011370400000000, 0.0002496600000000, 0.0005247200000000 ] - [ -0.0010737500000000, 0.0003401000000000, -0.0002850700000000 ] - [ 0.0002737400000000, -0.0008674800000000, -0.0008615600000000 ] - [ 0.0006841600000000, -0.0013241400000000, 0.0006645100000000 ] - [ -0.0003023300000000, 0.0000380100000000, -0.0001385000000000 ] - [ 0.0003042500000000, -0.0002677300000000, 0.0004822700000000 ] - [ 0.0001414900000000, -0.0004472400000000, 0.0005324600000000 ] - [ -0.0012859700000000, -0.0049408200000000, 0.0023470200000000 ] - [ 0.0009859900000000, 0.0004889900000000, 0.0007481700000000 ] - [ -0.0011106200000000, 0.0000525400000000, -0.0004145700000000 ] - [ -0.0001660300000000, -0.0005343300000000, -0.0002073700000000 ] - [ 0.0011152100000000, -0.0003162100000000, 0.0010793500000000 ] - [ -0.0001775500000000, -0.0003470400000000, -0.0003684200000000 ] - [ -0.0026518100000000, 0.0022820700000000, -0.0018357100000000 ] - [ 0.0005939700000000, -0.0013217500000000, -0.0013342200000000 ] - [ -0.0042512900000000, -0.0019942200000000, -0.0019758700000000 ] - [ -0.0014506400000000, 0.0004547100000000, -0.0016020900000000 ] - [ 0.0991132100000000, 0.0247292200000000, 0.0829030000000000 ] - [ -0.0011785100000000, 0.0003835800000000, -0.0003881700000000 ] - [ -0.0022293900000000, -0.0015254900000000, -0.0016802900000000 ] - [ 0.0001428800000000, 0.0007038600000000, -0.0012913000000000 ] - [ -0.0003024900000000, 0.0019936500000000, 0.0005743400000000 ] - [ 0.0010033700000000, -0.0003039200000000, 0.0003466600000000 ] - [ 0.0002789200000000, -0.0011446800000000, -0.0006297800000000 ] - [ -0.0004096200000000, 0.0004483400000000, -0.0001010200000000 ] - [ 0.0021488100000000, 0.0025267000000000, -0.0006618300000000 ] - [ -0.0010899300000000, 0.0004396000000000, -0.0005528000000000 ] - [ -0.0013890100000000, -0.0006666400000000, -0.0000795000000000 ] - [ 0.0004064100000000, -0.0002477100000000, 0.0008821000000000 ] - [ -0.0024538200000000, 0.0002874500000000, -0.0008790600000000 ] - [ 0.0003769700000000, -0.0000545500000000, 0.0000804500000000 ] - [ 0.0206938300000000, -0.0067118800000000, 0.0415858600000000 ] - [ 0.0010698200000000, -0.0007170600000000, -0.0000760600000000 ] - [ -0.0009895800000000, -0.0034438600000000, -0.0024091000000000 ] - [ 0.0002556000000000, 0.0011689100000000, -0.0003026500000000 ] - [ -0.1405429100000000, -0.0284900100000000, -0.1391782100000000 ] - [ 0.0004959000000000, -0.0001241700000000, 0.0004712100000000 ] - [ -0.0163493700000000, 0.0052541100000000, 0.0056791000000000 ] - [ 0.0009806100000000, -0.0003817600000000, 0.0000463100000000 ] - [ 0.0014035100000000, -0.0016156600000000, 0.0016421500000000 ] - [ 0.0013848900000000, 0.0003588200000000, 0.0020829900000000 ] - [ -0.0027528200000000, -0.0003595700000000, 0.0026757000000000 ] - [ 0.0027336100000000, -0.0005021400000000, 0.0000631600000000 ] - [ 0.0014411400000000, -0.0016902700000000, -0.0011200600000000 ] - [ -0.0002977100000000, 0.0000494200000000, -0.0000548500000000 ] - [ 0.0057153000000000, 0.0034303700000000, -0.0041999200000000 ] - [ -0.0002395700000000, -0.0001609300000000, -0.0005432400000000 ] - [ 0.0031140500000000, -0.0011752200000000, 0.0023806500000000 ] - [ 0.0012969200000000, 0.0016327400000000, 0.0021125000000000 ] - [ 0.0033979000000000, 0.0082670900000000, 0.0043334800000000 ] - [ 0.0012918900000000, 0.0006211400000000, -0.0002714700000000 ] - [ 0.0034687800000000, 0.0000661900000000, 0.0014408500000000 ] - [ -0.0005206300000000, -0.0005349000000000, 0.0015320700000000 ] - [ 0.0015889300000000, 0.0004376000000000, -0.0001072800000000 ] - [ -0.0005949300000000, -0.0009528800000000, 0.0008315500000000 ] - [ 0.0008769900000000, -0.0008808500000000, -0.0010155200000000 ] - [ -0.0003270800000000, -0.0003816000000000, -0.0007176400000000 ] - [ 0.0023312600000000, -0.0009065400000000, 0.0019547900000000 ] - [ -0.0004520300000000, 0.0014604200000000, 0.0014422700000000 ] - [ 0.0008517500000000, -0.0000766600000000, 0.0003928800000000 ] - [ -0.0006034900000000, -0.0001654500000000, 0.0005507000000000 ] - [ 0.0013621300000000, -0.0000544100000000, -0.0001164800000000 ] - [ -0.0006875200000000, 0.0001081000000000, 0.0005198400000000 ] - [ -0.0008529000000000, -0.0006026500000000, -0.0011176200000000 ] - [ -0.0008516100000000, 0.0014079400000000, -0.0012816200000000 ] - [ 0.0010694200000000, -0.0001106900000000, 0.0000114700000000 ] - [ -0.0006034200000000, 0.0002507200000000, -0.0009952500000000 ] - [ 0.0034066700000000, -0.0032844100000000, -0.0000398600000000 ] - [ 0.0005468200000000, 0.0006719700000000, 0.0006668100000000 ] - [ 0.0014986600000000, 0.0019075000000000, -0.0001786600000000 ] - [ 0.0003239300000000, -0.0002095300000000, 0.0006815300000000 ]- atom: 77 displacement: [ -0.0099997337876960, 0.0000000000000000, -0.0000729669460111 ] forces: - [ -0.0024741400000000, -0.0002384900000000, 0.0003613700000000 ] - [ 0.0005366200000000, 0.0004013100000000, -0.0001881900000000 ] - [ 0.0002426700000000, -0.0001837500000000, 0.0000448600000000 ] - [ -0.0000514600000000, -0.0003940800000000, 0.0004580300000000 ] - [ 0.0013487900000000, 0.0003463800000000, -0.0002036100000000 ] - [ -0.0012230100000000, -0.0003241200000000, 0.0009680900000000 ] - [ 0.0006199500000000, -0.0007729800000000, -0.0023600400000000 ] - [ 0.0000007700000000, -0.0005261300000000, -0.0003656300000000 ] - [ -0.0005294300000000, -0.0039190800000000, 0.0006541500000000 ] - [ 0.0001520700000000, -0.0001697500000000, 0.0008919900000000 ] - [ -0.0001679100000000, -0.0008763400000000, -0.0007908900000000 ] - [ -0.0000805900000000, -0.0001903200000000, -0.0000855000000000 ] - [ -0.0093686700000000, 0.0007772200000000, 0.0013748200000000 ] - [ 0.0008311200000000, -0.0000004500000000, -0.0012785100000000 ] - [ -0.0010487900000000, -0.0028874800000000, -0.0032676700000000 ] - [ 0.0007855000000000, -0.0001479900000000, -0.0007254800000000 ] - [ 0.0003878700000000, 0.0029995700000000, 0.0022152000000000 ] - [ 0.0009321000000000, -0.0000647500000000, 0.0007024800000000 ] - [ 0.0013149400000000, 0.0003365300000000, 0.0002121100000000 ] - [ -0.0002957600000000, 0.0002797700000000, 0.0006277000000000 ] - [ 0.0003361700000000, 0.0003667400000000, 0.0005308600000000 ] - [ -0.0006784500000000, 0.0001858100000000, 0.0006262000000000 ] - [ -0.0021060200000000, 0.0010075600000000, 0.0008224600000000 ] - [ 0.0008872500000000, 0.0003913600000000, -0.0004912500000000 ] - [ 0.0016104600000000, 0.0004743700000000, 0.0003203000000000 ] - [ -0.0003199500000000, -0.0000453800000000, 0.0003316700000000 ] - [ 0.0037976500000000, -0.0009852400000000, 0.0017133300000000 ] - [ 0.0005724200000000, -0.0000860400000000, 0.0015947100000000 ] - [ 0.0005597700000000, -0.0006743400000000, -0.0002205900000000 ] - [ -0.0009088800000000, -0.0002414400000000, 0.0006187300000000 ] - [ 0.0057050500000000, -0.0017840200000000, -0.0009687500000000 ] - [ -0.0001401300000000, -0.0002965100000000, -0.0001437800000000 ] - [ 0.0010433700000000, 0.0000011200000000, -0.0004693200000000 ] - [ 0.0000123800000000, 0.0002800900000000, -0.0004840000000000 ] - [ 0.0014382900000000, -0.0006763700000000, -0.0005874700000000 ] - [ -0.0001215900000000, -0.0001099600000000, 0.0000749100000000 ] - [ 0.0003351600000000, 0.0003873500000000, -0.0002782300000000 ] - [ -0.0005968300000000, -0.0003746600000000, -0.0003544100000000 ] - [ -0.0081293400000000, 0.0021211800000000, 0.0001767800000000 ] - [ 0.0006130200000000, 0.0003520100000000, 0.0002334500000000 ] - [ -0.0138699700000000, -0.0023802900000000, -0.0072124300000000 ] - [ 0.0005205700000000, 0.0002126200000000, 0.0006706800000000 ] - [ 0.0008327600000000, 0.0003106200000000, -0.0002506100000000 ] - [ -0.0005064000000000, 0.0014897700000000, 0.0002962800000000 ] - [ -0.0006754400000000, 0.0013193600000000, -0.0006582900000000 ] - [ 0.0002979100000000, -0.0000430300000000, 0.0001376700000000 ] - [ -0.0000588500000000, -0.0003783700000000, 0.0000572400000000 ] - [ 0.0000980700000000, -0.0001979200000000, 0.0000042200000000 ] - [ 0.0005055000000000, 0.0052004900000000, -0.0022624800000000 ] - [ -0.0017489800000000, -0.0002459000000000, -0.0006503800000000 ] - [ 0.0003343200000000, -0.0003012300000000, 0.0005018500000000 ] - [ -0.0006191900000000, 0.0002948300000000, 0.0002967200000000 ] - [ -0.0003251900000000, 0.0000732300000000, -0.0011612200000000 ] - [ 0.0009556100000000, 0.0000924400000000, 0.0002877600000000 ] - [ 0.0034154600000000, -0.0020206600000000, 0.0017411800000000 ] - [ 0.0001644300000000, 0.0015724600000000, 0.0012271300000000 ] - [ 0.0034596100000000, 0.0022295300000000, 0.0020656200000000 ] - [ 0.0006600500000000, -0.0002234400000000, 0.0016843000000000 ] - [ -0.1001264100000000, -0.0260235400000000, -0.0858743400000000 ] - [ 0.0003886600000000, -0.0006137400000000, 0.0004755400000000 ] - [ 0.0029942800000000, 0.0012812900000000, 0.0015782100000000 ] - [ 0.0006430100000000, -0.0009427000000000, 0.0012016500000000 ] - [ 0.0010849500000000, -0.0017542200000000, -0.0006590500000000 ] - [ -0.0002167400000000, 0.0005361900000000, -0.0004332900000000 ] - [ -0.0005594900000000, 0.0015663800000000, 0.0006929500000000 ] - [ 0.0001295100000000, -0.0000342700000000, 0.0001569800000000 ] - [ -0.0018839800000000, -0.0015522900000000, -0.0008991300000000 ] - [ 0.0013481100000000, 0.0005465900000000, -0.0009924700000000 ] - [ 0.0011003500000000, -0.0003201600000000, 0.0016438800000000 ] - [ -0.0006701800000000, -0.0007280500000000, 0.0006849900000000 ] - [ 0.0021642900000000, -0.0007184600000000, 0.0009428500000000 ] - [ -0.0006521800000000, -0.0003561500000000, -0.0000230600000000 ] - [ -0.0205057300000000, 0.0058732200000000, -0.0437762000000000 ] - [ -0.0007960800000000, -0.0002797600000000, -0.0014850100000000 ] - [ 0.0007418500000000, 0.0044287200000000, 0.0039777700000000 ] - [ -0.0005322200000000, -0.0001792800000000, 0.0018551500000000 ] - [ 0.1398042800000000, 0.0289504600000000, 0.1419162800000000 ] - [ -0.0009281500000000, -0.0000327400000000, -0.0000359400000000 ] - [ 0.0167628700000000, -0.0054740300000000, -0.0054852100000000 ] - [ -0.0006911400000000, -0.0000541200000000, -0.0001115100000000 ] - [ -0.0018200200000000, 0.0017659800000000, -0.0011987200000000 ] - [ -0.0018213500000000, -0.0001983800000000, -0.0016584000000000 ] - [ 0.0031750500000000, 0.0002019100000000, -0.0031212600000000 ] - [ -0.0022985100000000, 0.0003445500000000, -0.0004989500000000 ] - [ -0.0010133100000000, 0.0018431400000000, 0.0006765500000000 ] - [ 0.0007163100000000, 0.0001040400000000, -0.0003740800000000 ] - [ -0.0054844600000000, -0.0030313000000000, 0.0041740300000000 ] - [ 0.0005287000000000, 0.0005797800000000, 0.0004847600000000 ] - [ -0.0033851500000000, 0.0015757900000000, -0.0023141000000000 ] - [ -0.0015740200000000, -0.0012155500000000, -0.0020429700000000 ] - [ -0.0031090800000000, -0.0072227300000000, -0.0058658400000000 ] - [ -0.0010206000000000, 0.0003687500000000, -0.0012891200000000 ] - [ -0.0037272400000000, -0.0010518500000000, 0.0001237600000000 ] - [ 0.0002454700000000, -0.0004498100000000, 0.0000346900000000 ] - [ -0.0018787700000000, -0.0008582800000000, 0.0001581400000000 ] - [ 0.0003165400000000, 0.0005375300000000, -0.0007758100000000 ] - [ -0.0006048400000000, -0.0001035800000000, -0.0005461500000000 ] - [ 0.0005963300000000, -0.0006032700000000, -0.0008444100000000 ] - [ -0.0025966600000000, 0.0018889200000000, -0.0003793400000000 ] - [ 0.0002137400000000, -0.0004880900000000, 0.0001582200000000 ] - [ -0.0012799900000000, -0.0000838500000000, 0.0000294200000000 ] - [ 0.0001753400000000, 0.0000095000000000, -0.0001157400000000 ] - [ -0.0010854800000000, -0.0003464000000000, 0.0000612100000000 ] - [ 0.0009787200000000, -0.0005269000000000, -0.0005729300000000 ] - [ 0.0004154100000000, 0.0007519000000000, 0.0015486000000000 ] - [ 0.0004233000000000, -0.0012639500000000, 0.0017189700000000 ] - [ -0.0006470400000000, -0.0000354500000000, -0.0004447300000000 ] - [ 0.0010208300000000, -0.0003825600000000, 0.0005649000000000 ] - [ -0.0029512300000000, 0.0034042400000000, -0.0003892200000000 ] - [ -0.0001186600000000, -0.0005282700000000, -0.0010942200000000 ] - [ -0.0012191300000000, -0.0014904400000000, 0.0001190500000000 ] - [ -0.0000327200000000, 0.0006420700000000, -0.0007434800000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000934700000000, 0.0009964800000000, 0.0014223300000000 ] - [ 0.0000422500000000, 0.0003898300000000, -0.0000145900000000 ] - [ -0.0005562900000000, -0.0015177200000000, 0.0002310900000000 ] - [ 0.0001684700000000, -0.0008037600000000, -0.0001383400000000 ] - [ -0.0000408600000000, 0.0005384100000000, -0.0000912700000000 ] - [ -0.0000043100000000, 0.0006664200000000, 0.0004229300000000 ] - [ -0.0005993400000000, 0.0018312100000000, 0.0010172100000000 ] - [ 0.0001622900000000, 0.0000783200000000, -0.0003198900000000 ] - [ 0.0013471900000000, -0.0012010300000000, 0.0024025100000000 ] - [ -0.0004958900000000, -0.0001651300000000, 0.0003161600000000 ] - [ 0.0001328900000000, -0.0012539800000000, -0.0000989900000000 ] - [ -0.0002999300000000, -0.0005388400000000, -0.0003463600000000 ] - [ 0.0007403200000000, 0.0067894600000000, -0.0012235400000000 ] - [ 0.0003849900000000, 0.0004669600000000, -0.0003262900000000 ] - [ 0.0040810000000000, -0.0028283400000000, -0.0017553400000000 ] - [ 0.0001303200000000, -0.0002828100000000, -0.0005378700000000 ] - [ -0.0029733700000000, 0.0021218400000000, -0.0012168400000000 ] - [ -0.0000043100000000, 0.0001508800000000, 0.0000508800000000 ] - [ 0.0002321800000000, 0.0002080100000000, 0.0001851600000000 ] - [ 0.0001279200000000, 0.0001125000000000, -0.0001427100000000 ] - [ -0.0001368400000000, -0.0001740100000000, 0.0006521800000000 ] - [ -0.0002666300000000, -0.0002287700000000, 0.0005545300000000 ] - [ -0.0002782400000000, 0.0001444400000000, -0.0027826600000000 ] - [ -0.0002131300000000, 0.0002797800000000, -0.0001348100000000 ] - [ -0.0002491400000000, 0.0002283300000000, -0.0002482800000000 ] - [ 0.0001152500000000, 0.0002604200000000, -0.0003953900000000 ] - [ 0.0004489900000000, -0.0003921400000000, 0.0007208800000000 ] - [ -0.0001993500000000, 0.0002889800000000, -0.0001480700000000 ] - [ 0.0001687600000000, -0.0001480800000000, 0.0004248200000000 ] - [ -0.0004661200000000, -0.0001175700000000, 0.0009501300000000 ] - [ 0.0018879300000000, 0.0009177000000000, -0.0001617700000000 ] - [ -0.0000952500000000, -0.0001056400000000, -0.0004316600000000 ] - [ 0.0001322900000000, -0.0001677400000000, -0.0006099800000000 ] - [ 0.0003134500000000, -0.0002762400000000, -0.0006296000000000 ] - [ 0.0005821000000000, -0.0002983200000000, -0.0002851500000000 ] - [ 0.0003600000000000, -0.0001802400000000, -0.0010796100000000 ] - [ -0.0000348900000000, -0.0002334000000000, 0.0000949700000000 ] - [ -0.0002576500000000, -0.0012838500000000, -0.0007709700000000 ] - [ -0.0005922100000000, 0.0223765500000000, 0.0030605700000000 ] - [ 0.0001009700000000, 0.0003886100000000, 0.0002747900000000 ] - [ 0.0012762000000000, 0.0063159000000000, 0.0018481700000000 ] - [ -0.0003813600000000, 0.0003478700000000, 0.0006812800000000 ] - [ -0.0001489400000000, 0.0001823100000000, -0.0001787600000000 ] - [ 0.0002509300000000, -0.0025570100000000, -0.0024635400000000 ] - [ -0.0007120100000000, -0.0024373900000000, 0.0003144200000000 ] - [ -0.0000484700000000, -0.0000895000000000, -0.0000432600000000 ] - [ 0.0003382100000000, -0.0008284700000000, 0.0002582000000000 ] - [ -0.0001485200000000, -0.0008863300000000, 0.0001264300000000 ] - [ -0.0011108600000000, -0.0004612300000000, 0.0000432400000000 ] - [ 0.0008159000000000, 0.0009648100000000, -0.0007893300000000 ] - [ -0.0001525200000000, -0.0006200500000000, 0.0001263400000000 ] - [ 0.0002009000000000, -0.0014490500000000, -0.0002775700000000 ] - [ -0.0014712200000000, -0.0053526800000000, 0.0023731300000000 ] - [ 0.0002201400000000, -0.0003938000000000, -0.0002176300000000 ] - [ 0.0016032900000000, 0.0014143900000000, 0.0022660700000000 ] - [ -0.0009611700000000, 0.0014836500000000, -0.0006059600000000 ] - [ -0.0046892600000000, -0.0031247500000000, -0.0017640500000000 ] - [ -0.0003215700000000, -0.0002591300000000, 0.0004782200000000 ] - [ 0.0255320500000000, 0.0740164700000000, 0.0531279800000000 ] - [ -0.0005047000000000, 0.0001655700000000, 0.0000430400000000 ] - [ 0.0004697500000000, 0.0005204600000000, -0.0002415200000000 ] - [ 0.0003359000000000, 0.0006505200000000, -0.0006732700000000 ] - [ 0.0040515800000000, -0.0033995800000000, 0.0014217900000000 ] - [ 0.0005372900000000, -0.0001647700000000, -0.0000839800000000 ] - [ -0.0010565900000000, 0.0033022700000000, 0.0003432100000000 ] - [ -0.0002161600000000, 0.0007057500000000, 0.0000656600000000 ] - [ 0.0003763400000000, 0.0008721100000000, -0.0006527900000000 ] - [ -0.0008977100000000, 0.0008680300000000, 0.0002715300000000 ] - [ 0.0004865200000000, 0.0031447100000000, 0.0010770900000000 ] - [ 0.0001054200000000, -0.0001599500000000, 0.0009594500000000 ] - [ 0.0002297300000000, 0.0063957600000000, -0.0038017200000000 ] - [ -0.0000450900000000, -0.0000672600000000, 0.0001273100000000 ] - [ -0.0102936900000000, -0.0159251900000000, -0.0134899400000000 ] - [ 0.0002131400000000, -0.0008203700000000, -0.0006326900000000 ] - [ -0.0052895600000000, 0.0055402000000000, 0.0051893800000000 ] - [ -0.0001238200000000, 0.0006535000000000, 0.0005306700000000 ] - [ -0.0280937600000000, -0.1218281300000000, -0.0931358700000000 ] - [ -0.0002239400000000, -0.0002434300000000, 0.0002300200000000 ] - [ 0.0086193000000000, 0.0186894700000000, 0.0426129000000000 ] - [ 0.0002579000000000, -0.0004187600000000, -0.0001700300000000 ] - [ -0.0004419100000000, 0.0003968900000000, -0.0003119700000000 ] - [ 0.0014996900000000, 0.0004041100000000, 0.0021144500000000 ] - [ 0.0004477900000000, -0.0026123600000000, 0.0009174900000000 ] - [ 0.0006086600000000, -0.0004767500000000, -0.0004966100000000 ] - [ -0.0015834200000000, 0.0007645600000000, -0.0011854500000000 ] - [ 0.0001465000000000, 0.0001044100000000, -0.0000223700000000 ] - [ 0.0018067600000000, -0.0012523900000000, -0.0006329300000000 ] - [ -0.0002867400000000, -0.0006219500000000, 0.0002366200000000 ] - [ -0.0002228900000000, -0.0016696300000000, -0.0004790000000000 ] - [ 0.0003417300000000, -0.0008259200000000, -0.0003417100000000 ] - [ 0.0069574900000000, 0.0068752300000000, 0.0048582800000000 ] - [ 0.0001245400000000, 0.0005228400000000, -0.0009392000000000 ] - [ -0.0005706700000000, -0.0009029800000000, 0.0008377900000000 ] - [ -0.0002966800000000, -0.0009563200000000, 0.0011448900000000 ] - [ -0.0002924200000000, -0.0007395900000000, 0.0002766300000000 ] - [ -0.0001700500000000, -0.0012207100000000, 0.0003370300000000 ] - [ -0.0002137700000000, 0.0000830600000000, -0.0009088900000000 ] - [ 0.0002172700000000, 0.0006032600000000, -0.0013311400000000 ] - [ -0.0005172600000000, 0.0006088900000000, -0.0000107200000000 ] - [ 0.0016592500000000, 0.0007008400000000, 0.0026208000000000 ] - [ -0.0001721400000000, 0.0003123500000000, 0.0001220100000000 ] - [ -0.0002704400000000, 0.0005078500000000, 0.0005794100000000 ] - [ 0.0001297200000000, 0.0002167100000000, -0.0001125400000000 ] - [ 0.0000163100000000, 0.0007716000000000, 0.0009906700000000 ] - [ -0.0015200300000000, -0.0000298400000000, 0.0007568300000000 ] - [ 0.0004968600000000, -0.0000290200000000, -0.0000877100000000 ] - [ 0.0002213100000000, 0.0002335500000000, -0.0001143400000000 ] - [ -0.0001271800000000, 0.0024570600000000, -0.0016402500000000 ] - [ -0.0031529700000000, 0.0002874100000000, -0.0010070100000000 ] - [ 0.0007782300000000, -0.0002428400000000, 0.0002240500000000 ] - [ 0.0013130000000000, 0.0032265700000000, -0.0003843300000000 ] - [ 0.0002415000000000, 0.0007186500000000, -0.0001955600000000 ]- atom: 77 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000937200000000, -0.0003446800000000, -0.0013555000000000 ] - [ -0.0000436000000000, 0.0004004500000000, 0.0000155800000000 ] - [ 0.0005578700000000, 0.0007169400000000, -0.0002263500000000 ] - [ -0.0001711300000000, 0.0000064000000000, 0.0001327500000000 ] - [ 0.0000392200000000, 0.0002608900000000, 0.0000893900000000 ] - [ 0.0000125300000000, 0.0001363300000000, -0.0004298300000000 ] - [ 0.0005986900000000, -0.0026140200000000, -0.0010121900000000 ] - [ -0.0001586600000000, -0.0008673600000000, 0.0003143000000000 ] - [ -0.0019495500000000, 0.0007560800000000, -0.0011576600000000 ] - [ -0.0000799600000000, -0.0002536800000000, 0.0008823600000000 ] - [ -0.0003846000000000, 0.0005848400000000, -0.0004002700000000 ] - [ 0.0000512100000000, -0.0001346200000000, -0.0001673100000000 ] - [ -0.0001131400000000, -0.0063536600000000, 0.0000115600000000 ] - [ 0.0002118200000000, -0.0000150200000000, -0.0008903400000000 ] - [ -0.0034875700000000, 0.0023722900000000, 0.0005642100000000 ] - [ 0.0004667200000000, -0.0001774900000000, -0.0006812400000000 ] - [ 0.0029739900000000, -0.0021457100000000, 0.0011928200000000 ] - [ 0.0000041700000000, -0.0001583300000000, -0.0000551800000000 ] - [ 0.0000077800000000, 0.0004371500000000, 0.0003329600000000 ] - [ 0.0001169800000000, 0.0005458900000000, 0.0006436600000000 ] - [ -0.0004587800000000, 0.0006123200000000, 0.0005513800000000 ] - [ -0.0003126800000000, 0.0006596400000000, 0.0006493600000000 ] - [ 0.0000346200000000, 0.0005160700000000, 0.0022616500000000 ] - [ -0.0000352300000000, 0.0003970900000000, -0.0003642100000000 ] - [ 0.0002510700000000, -0.0002243600000000, 0.0002549100000000 ] - [ -0.0001174800000000, -0.0002682700000000, 0.0003967000000000 ] - [ -0.0002348300000000, -0.0002610500000000, -0.0002129000000000 ] - [ 0.0004549900000000, -0.0009349800000000, 0.0006526500000000 ] - [ -0.0007772400000000, -0.0003155600000000, 0.0007974800000000 ] - [ -0.0001109400000000, -0.0003274300000000, 0.0002544900000000 ] - [ -0.0021525400000000, -0.0015605800000000, -0.0003252200000000 ] - [ -0.0001484700000000, -0.0005422100000000, -0.0000753400000000 ] - [ 0.0004537400000000, 0.0006038600000000, -0.0005953900000000 ] - [ 0.0002860200000000, 0.0007264200000000, -0.0005845700000000 ] - [ 0.0000116000000000, -0.0001467500000000, -0.0009143900000000 ] - [ 0.0002387200000000, -0.0002490200000000, -0.0001343500000000 ] - [ 0.0000311700000000, 0.0002380600000000, -0.0000947400000000 ] - [ 0.0002613600000000, 0.0012787300000000, 0.0007615400000000 ] - [ 0.0007549500000000, -0.0200083600000000, -0.0023276500000000 ] - [ 0.0001452100000000, 0.0002761500000000, 0.0002214700000000 ] - [ -0.0019229800000000, -0.0058698900000000, -0.0006579800000000 ] - [ -0.0002223000000000, 0.0001018700000000, 0.0005248300000000 ] - [ -0.0001073000000000, 0.0004710000000000, -0.0003425800000000 ] - [ -0.0004999800000000, 0.0032069400000000, 0.0019387400000000 ] - [ 0.0007069900000000, 0.0024234200000000, -0.0003016400000000 ] - [ 0.0000412100000000, 0.0000907800000000, 0.0000319600000000 ] - [ -0.0000988700000000, 0.0001492900000000, 0.0002464600000000 ] - [ 0.0003995200000000, 0.0002109900000000, 0.0003786100000000 ] - [ 0.0003966500000000, 0.0008968000000000, -0.0000285100000000 ] - [ -0.0015215600000000, -0.0005285500000000, 0.0008201800000000 ] - [ -0.0005262000000000, 0.0001900900000000, -0.0000590400000000 ] - [ -0.0008861400000000, 0.0010016800000000, 0.0003236900000000 ] - [ 0.0021699200000000, 0.0049156100000000, -0.0023970300000000 ] - [ 0.0004544900000000, -0.0000535600000000, 0.0001574600000000 ] - [ -0.0008830100000000, -0.0010155100000000, -0.0023145600000000 ] - [ 0.0016759600000000, -0.0010540800000000, 0.0005840800000000 ] - [ 0.0039631300000000, 0.0035428600000000, 0.0017943200000000 ] - [ -0.0003584800000000, 0.0006968700000000, -0.0004258400000000 ] - [ -0.0264926600000000, -0.0737440800000000, -0.0535748900000000 ] - [ -0.0001975400000000, -0.0006002800000000, -0.0000034900000000 ] - [ 0.0002537700000000, -0.0009346500000000, 0.0002171300000000 ] - [ 0.0003136000000000, -0.0011082400000000, 0.0005825600000000 ] - [ -0.0033313300000000, 0.0038101400000000, -0.0014665600000000 ] - [ 0.0001277300000000, 0.0006255300000000, 0.0000329500000000 ] - [ 0.0008087000000000, -0.0028304600000000, -0.0002266800000000 ] - [ -0.0000132000000000, -0.0002653700000000, 0.0000311300000000 ] - [ -0.0003756600000000, -0.0000507200000000, -0.0010358600000000 ] - [ 0.0008854300000000, -0.0000486200000000, -0.0019655200000000 ] - [ -0.0005041000000000, -0.0039486500000000, 0.0006115100000000 ] - [ -0.0001132100000000, -0.0006451200000000, 0.0007488200000000 ] - [ -0.0005056200000000, -0.0068409800000000, 0.0038811600000000 ] - [ -0.0001478000000000, -0.0003660300000000, -0.0000021400000000 ] - [ 0.0104973700000000, 0.0150042900000000, 0.0120121400000000 ] - [ -0.0002220000000000, -0.0000060500000000, -0.0010494300000000 ] - [ 0.0052234900000000, -0.0046793100000000, -0.0034600300000000 ] - [ 0.0001277600000000, 0.0001318000000000, 0.0011686300000000 ] - [ 0.0280082100000000, 0.1196465000000000, 0.0942479600000000 ] - [ -0.0000805300000000, 0.0001787900000000, 0.0003775200000000 ] - [ -0.0084380100000000, -0.0192839500000000, -0.0433261900000000 ] - [ 0.0000205300000000, -0.0000772100000000, 0.0000492200000000 ] - [ 0.0001490200000000, -0.0003554100000000, 0.0009123600000000 ] - [ -0.0018286700000000, -0.0003431600000000, -0.0015386000000000 ] - [ -0.0001073000000000, 0.0025068500000000, -0.0014648700000000 ] - [ -0.0003092100000000, 0.0004129300000000, -0.0001365800000000 ] - [ 0.0019128000000000, -0.0006846500000000, 0.0005970300000000 ] - [ 0.0001551200000000, -0.0000553200000000, -0.0005341300000000 ] - [ -0.0015783200000000, 0.0017186300000000, 0.0004981800000000 ] - [ 0.0005503000000000, 0.0011239000000000, -0.0003759000000000 ] - [ -0.0000362600000000, 0.0021664400000000, 0.0006063800000000 ] - [ -0.0006019600000000, 0.0013266400000000, 0.0004785400000000 ] - [ -0.0068730200000000, -0.0059959800000000, -0.0065037100000000 ] - [ -0.0001233600000000, 0.0002697000000000, -0.0007747600000000 ] - [ 0.0005631700000000, 0.0000640800000000, 0.0008351500000000 ] - [ 0.0003367900000000, 0.0001798800000000, 0.0005788600000000 ] - [ 0.0000255300000000, 0.0002473900000000, -0.0001559600000000 ] - [ -0.0000743800000000, 0.0007542800000000, -0.0002131000000000 ] - [ 0.0002328200000000, -0.0008736600000000, -0.0007966200000000 ] - [ -0.0002282700000000, -0.0014010800000000, -0.0003688700000000 ] - [ 0.0005022600000000, 0.0002193200000000, 0.0016971600000000 ] - [ -0.0016547600000000, 0.0001061400000000, -0.0009130600000000 ] - [ -0.0001538400000000, -0.0003895300000000, 0.0004259700000000 ] - [ -0.0000509200000000, -0.0005756000000000, 0.0000091600000000 ] - [ 0.0001138500000000, -0.0006769200000000, 0.0000063500000000 ] - [ 0.0002307200000000, -0.0012298300000000, -0.0010894800000000 ] - [ 0.0012341600000000, 0.0000997100000000, -0.0001236900000000 ] - [ -0.0007981500000000, 0.0000941200000000, 0.0007204700000000 ] - [ 0.0001209400000000, -0.0002914300000000, -0.0004250300000000 ] - [ 0.0004258400000000, -0.0024821100000000, 0.0010350800000000 ] - [ 0.0034882000000000, -0.0001993400000000, 0.0004133400000000 ] - [ -0.0004975100000000, 0.0003074000000000, -0.0008478700000000 ] - [ -0.0010781000000000, -0.0027681400000000, 0.0002708900000000 ] - [ 0.0000047800000000, -0.0002416400000000, 0.0000776400000000 ]- atom: 77 displacement: [ -0.0067650466215991, 0.0000000000000000, 0.0073643834913447 ] forces: - [ -0.0015633800000000, 0.0016819400000000, 0.0019121300000000 ] - [ 0.0002798500000000, 0.0002994900000000, -0.0004445200000000 ] - [ -0.0006229000000000, -0.0009318100000000, 0.0008966200000000 ] - [ -0.0001643200000000, -0.0003844400000000, -0.0002957100000000 ] - [ 0.0007278600000000, 0.0003127500000000, 0.0003019100000000 ] - [ -0.0001980400000000, 0.0006980300000000, -0.0011758000000000 ] - [ 0.0004408500000000, -0.0005103400000000, 0.0002171100000000 ] - [ 0.0009194000000000, -0.0004974800000000, -0.0016922700000000 ] - [ -0.0010332600000000, 0.0002061800000000, 0.0015594800000000 ] - [ -0.0002115500000000, -0.0002337000000000, 0.0003991700000000 ] - [ -0.0000377600000000, -0.0007306000000000, 0.0002237600000000 ] - [ -0.0000809800000000, -0.0003983800000000, -0.0008226000000000 ] - [ -0.0063791600000000, 0.0008288900000000, 0.0067492300000000 ] - [ 0.0007230400000000, 0.0001867800000000, -0.0014180500000000 ] - [ 0.0022269600000000, -0.0034478700000000, -0.0005696100000000 ] - [ 0.0006257800000000, -0.0001237200000000, -0.0012999400000000 ] - [ -0.0018016200000000, 0.0008803400000000, -0.0019317700000000 ] - [ 0.0002254800000000, 0.0000594200000000, 0.0001665500000000 ] - [ 0.0008441700000000, 0.0003321400000000, 0.0007985300000000 ] - [ 0.0000076600000000, 0.0004691900000000, -0.0008195800000000 ] - [ 0.0003263400000000, 0.0003919400000000, 0.0009098300000000 ] - [ -0.0003890900000000, 0.0000069200000000, 0.0000680400000000 ] - [ -0.0016722400000000, -0.0014737600000000, -0.0014360600000000 ] - [ 0.0003656300000000, 0.0005613200000000, -0.0005215700000000 ] - [ 0.0009634900000000, 0.0001325300000000, 0.0015222800000000 ] - [ -0.0004930100000000, 0.0002633300000000, -0.0010954700000000 ] - [ -0.0003612700000000, 0.0002391200000000, -0.0003299100000000 ] - [ -0.0005862000000000, -0.0003325600000000, 0.0005693800000000 ] - [ 0.0003282100000000, -0.0006824400000000, 0.0006062800000000 ] - [ -0.0000894700000000, 0.0001924700000000, -0.0003520000000000 ] - [ 0.0033740500000000, -0.0010634900000000, 0.0035151600000000 ] - [ -0.0004823200000000, -0.0003188400000000, -0.0009659600000000 ] - [ 0.0004615200000000, 0.0000738900000000, -0.0003696500000000 ] - [ 0.0001103800000000, -0.0000436600000000, -0.0011062300000000 ] - [ 0.0006964100000000, -0.0001423100000000, -0.0000323400000000 ] - [ -0.0001870500000000, -0.0005933800000000, -0.0009531500000000 ] - [ 0.0002603000000000, 0.0003155400000000, -0.0001858000000000 ] - [ -0.0002011200000000, -0.0006566000000000, -0.0008638300000000 ] - [ -0.0050058500000000, 0.0005642000000000, 0.0062031700000000 ] - [ 0.0003558500000000, 0.0003199400000000, -0.0001626700000000 ] - [ -0.0041815400000000, 0.0001194200000000, 0.0062656800000000 ] - [ -0.0001850500000000, 0.0003323700000000, 0.0000823800000000 ] - [ 0.0005249600000000, 0.0003906200000000, -0.0003882100000000 ] - [ 0.0003916600000000, -0.0013210100000000, -0.0025366300000000 ] - [ -0.0002804800000000, 0.0004082500000000, 0.0010635000000000 ] - [ 0.0000934700000000, -0.0000116800000000, -0.0003853000000000 ] - [ 0.0003444700000000, -0.0006781700000000, 0.0001460700000000 ] - [ 0.0003691000000000, -0.0001602600000000, -0.0002536600000000 ] - [ 0.0013499900000000, 0.0051231000000000, -0.0014883800000000 ] - [ -0.0005765700000000, 0.0003988600000000, -0.0016016600000000 ] - [ 0.0001424000000000, 0.0000880600000000, 0.0010938000000000 ] - [ -0.0010410200000000, -0.0006102200000000, -0.0014680100000000 ] - [ 0.0006303300000000, -0.0004525900000000, -0.0002462100000000 ] - [ 0.0006054800000000, 0.0001028300000000, -0.0002246500000000 ] - [ 0.0016611200000000, 0.0007464100000000, 0.0026415000000000 ] - [ -0.0008742700000000, 0.0003919900000000, -0.0017091500000000 ] - [ -0.0000606300000000, -0.0000236700000000, 0.0001362000000000 ] - [ -0.0005150900000000, 0.0002797900000000, -0.0003513000000000 ] - [ -0.0070473700000000, 0.0213117600000000, 0.0967284500000000 ] - [ -0.0003042100000000, -0.0004941700000000, -0.0005366500000000 ] - [ 0.0013096500000000, -0.0003217200000000, 0.0009031100000000 ] - [ -0.0033873800000000, 0.0021832400000000, -0.0050395300000000 ] - [ 0.0043888100000000, -0.0025300400000000, 0.0034277700000000 ] - [ -0.0002714100000000, 0.0001717800000000, -0.0010845400000000 ] - [ -0.0018297500000000, 0.0021772300000000, -0.0002381000000000 ] - [ -0.0001446100000000, 0.0003378000000000, 0.0005953500000000 ] - [ -0.0019648800000000, -0.0018219000000000, -0.0017307200000000 ] - [ 0.0002558700000000, 0.0007655400000000, 0.0007115400000000 ] - [ -0.0004169800000000, 0.0002039600000000, 0.0001685700000000 ] - [ -0.0004545000000000, -0.0005933600000000, 0.0013336100000000 ] - [ 0.0010323900000000, -0.0014933100000000, -0.0010136900000000 ] - [ -0.0004366000000000, -0.0003666600000000, 0.0004359700000000 ] - [ 0.0156419100000000, -0.0020752400000000, -0.0094849000000000 ] - [ 0.0001416500000000, -0.0004094200000000, -0.0006320600000000 ] - [ -0.0039090500000000, 0.0083424500000000, 0.0031890100000000 ] - [ -0.0002448700000000, -0.0000763600000000, 0.0019483400000000 ] - [ -0.0068940200000000, -0.0498829200000000, -0.1376464900000000 ] - [ -0.0005014200000000, -0.0000477100000000, 0.0010342800000000 ] - [ 0.0177220500000000, 0.0248125600000000, 0.0178869900000000 ] - [ -0.0003699600000000, -0.0000864600000000, 0.0004369600000000 ] - [ 0.0001027000000000, -0.0001765900000000, 0.0003223500000000 ] - [ -0.0002408600000000, 0.0002984300000000, 0.0000105000000000 ] - [ 0.0042654300000000, -0.0007439200000000, 0.0120927400000000 ] - [ -0.0012936000000000, 0.0004061500000000, -0.0000678300000000 ] - [ -0.0012739600000000, 0.0005686300000000, -0.0029504600000000 ] - [ 0.0006475400000000, 0.0002475300000000, 0.0007115200000000 ] - [ -0.0072145300000000, -0.0028515000000000, 0.0019613200000000 ] - [ 0.0001194400000000, -0.0000525600000000, 0.0013855700000000 ] - [ 0.0002808500000000, -0.0002172200000000, -0.0020171100000000 ] - [ 0.0002982000000000, 0.0000176400000000, 0.0011767700000000 ] - [ 0.0018277500000000, 0.0001357500000000, -0.0031093400000000 ] - [ -0.0000780900000000, 0.0004876100000000, -0.0002554900000000 ] - [ -0.0002600500000000, -0.0007909100000000, -0.0005560500000000 ] - [ 0.0025776900000000, 0.0001435200000000, 0.0031727300000000 ] - [ -0.0008898500000000, 0.0000589100000000, -0.0005542500000000 ] - [ 0.0004672900000000, -0.0022096800000000, 0.0026502400000000 ] - [ -0.0004834400000000, -0.0002119400000000, -0.0011143200000000 ] - [ 0.0002629200000000, -0.0006113800000000, 0.0003119900000000 ] - [ -0.0012440300000000, 0.0006641700000000, -0.0002280100000000 ] - [ 0.0013002500000000, 0.0006301800000000, 0.0030533200000000 ] - [ -0.0007775800000000, -0.0001593500000000, -0.0007443000000000 ] - [ 0.0003010300000000, 0.0002400400000000, 0.0016942700000000 ] - [ -0.0005040200000000, -0.0007119800000000, -0.0004001600000000 ] - [ 0.0007346500000000, 0.0005531400000000, 0.0010357000000000 ] - [ -0.0008868400000000, 0.0007679200000000, 0.0016796200000000 ] - [ -0.0007608300000000, -0.0012213900000000, 0.0017943200000000 ] - [ -0.0002172600000000, -0.0001364300000000, -0.0001355600000000 ] - [ 0.0001652400000000, 0.0007519000000000, 0.0003771900000000 ] - [ -0.0018080900000000, 0.0017608400000000, -0.0025779400000000 ] - [ 0.0006081300000000, 0.0000059300000000, 0.0015391600000000 ] - [ 0.0004021700000000, 0.0004664900000000, -0.0006275300000000 ] - [ 0.0001555000000000, 0.0002079500000000, 0.0004256500000000 ]- atom: 77 displacement: [ 0.0067650466215991, 0.0000000000000000, -0.0073643834913447 ] forces: - [ 0.0015540400000000, -0.0008922600000000, -0.0018949500000000 ] - [ -0.0002818800000000, 0.0004975700000000, 0.0004445900000000 ] - [ 0.0006192700000000, 0.0001351500000000, -0.0008917500000000 ] - [ 0.0001642500000000, -0.0004114000000000, 0.0002951100000000 ] - [ -0.0007264100000000, 0.0004813000000000, -0.0003029000000000 ] - [ 0.0002064900000000, 0.0001033500000000, 0.0011664300000000 ] - [ -0.0003233000000000, -0.0002464200000000, -0.0002763600000000 ] - [ -0.0009148500000000, -0.0003009600000000, 0.0016782500000000 ] - [ 0.0004470900000000, -0.0006287500000000, -0.0003477500000000 ] - [ -0.0003652700000000, -0.0002150700000000, 0.0008076400000000 ] - [ -0.0001993800000000, 0.0000611600000000, -0.0007404200000000 ] - [ -0.0001602000000000, -0.0002711800000000, 0.0003007700000000 ] - [ 0.0061914600000000, -0.0002564700000000, -0.0070124100000000 ] - [ -0.0001448600000000, 0.0002683800000000, 0.0002152000000000 ] - [ -0.0016245200000000, 0.0030072100000000, -0.0006315400000000 ] - [ -0.0000457600000000, -0.0003278500000000, 0.0000883100000000 ] - [ 0.0017890800000000, -0.0009007400000000, 0.0019140400000000 ] - [ -0.0002238400000000, -0.0000590900000000, -0.0001659200000000 ] - [ -0.0006024700000000, 0.0003373600000000, -0.0002788500000000 ] - [ 0.0002334300000000, 0.0001998800000000, 0.0013322100000000 ] - [ -0.0009052500000000, 0.0000601600000000, 0.0002981000000000 ] - [ -0.0001898300000000, 0.0004413200000000, 0.0011360500000000 ] - [ 0.0014237800000000, 0.0021371800000000, 0.0009173500000000 ] - [ -0.0006113800000000, 0.0001098100000000, 0.0000074200000000 ] - [ -0.0009611600000000, -0.0001334000000000, -0.0015121500000000 ] - [ 0.0004935900000000, -0.0002625000000000, 0.0010916300000000 ] - [ 0.0005658900000000, -0.0009044200000000, 0.0008352700000000 ] - [ 0.0008244100000000, -0.0003393400000000, -0.0000506500000000 ] - [ -0.0009079000000000, 0.0002318400000000, 0.0006032600000000 ] - [ -0.0004904400000000, -0.0006425200000000, 0.0015535100000000 ] - [ -0.0036062300000000, 0.0003849300000000, -0.0039853500000000 ] - [ 0.0002425200000000, -0.0003518400000000, 0.0004485600000000 ] - [ 0.0001185100000000, 0.0003764400000000, -0.0008375600000000 ] - [ 0.0004695600000000, 0.0004952100000000, -0.0001017500000000 ] - [ -0.0001225100000000, -0.0003081700000000, -0.0011714400000000 ] - [ 0.0007663600000000, 0.0001393400000000, -0.0002566600000000 ] - [ -0.0002617800000000, -0.0003190500000000, 0.0001878500000000 ] - [ 0.0001997600000000, 0.0006540400000000, 0.0008614300000000 ] - [ 0.0052713000000000, 0.0000352500000000, -0.0057065300000000 ] - [ -0.0001184500000000, 0.0003488100000000, 0.0006798000000000 ] - [ 0.0035629800000000, 0.0003373000000000, -0.0051168600000000 ] - [ -0.0004006900000000, 0.0001208300000000, 0.0011238900000000 ] - [ -0.0007622600000000, 0.0002817400000000, -0.0001304700000000 ] - [ -0.0006322100000000, 0.0019731700000000, 0.0020099900000000 ] - [ 0.0002831800000000, -0.0004087100000000, -0.0010632300000000 ] - [ -0.0000955900000000, 0.0000110000000000, 0.0003835700000000 ] - [ -0.0001026800000000, 0.0000054800000000, 0.0003701900000000 ] - [ -0.0001307600000000, -0.0005081800000000, 0.0007685600000000 ] - [ -0.0020737300000000, -0.0047680100000000, 0.0015609000000000 ] - [ -0.0001465300000000, -0.0000712500000000, 0.0016856500000000 ] - [ -0.0008756900000000, -0.0004129700000000, -0.0010114200000000 ] - [ 0.0003058900000000, 0.0002863600000000, 0.0015465300000000 ] - [ 0.0001031700000000, 0.0001299800000000, 0.0001620500000000 ] - [ 0.0001252600000000, -0.0004260800000000, 0.0001383400000000 ] - [ -0.0009253000000000, -0.0004291600000000, -0.0027291200000000 ] - [ 0.0016005800000000, -0.0000791900000000, 0.0016053400000000 ] - [ -0.0006613200000000, 0.0003518200000000, -0.0000455400000000 ] - [ -0.0002276600000000, 0.0000439700000000, 0.0004223000000000 ] - [ 0.0052263000000000, -0.0219295300000000, -0.0967494200000000 ] - [ -0.0004285900000000, 0.0001718900000000, 0.0006200900000000 ] - [ -0.0005922500000000, -0.0000063500000000, -0.0009972100000000 ] - [ 0.0041138500000000, -0.0024940800000000, 0.0049456300000000 ] - [ -0.0036365300000000, 0.0028414800000000, -0.0034937900000000 ] - [ 0.0010118400000000, 0.0001447500000000, 0.0010031700000000 ] - [ 0.0015595600000000, -0.0017185800000000, 0.0003305100000000 ] - [ -0.0001232400000000, 0.0001178000000000, -0.0005011900000000 ] - [ 0.0021094300000000, 0.0027198800000000, 0.0000977700000000 ] - [ -0.0001101600000000, 0.0001509800000000, -0.0023358100000000 ] - [ 0.0002592100000000, -0.0011164200000000, 0.0014550900000000 ] - [ 0.0003028500000000, -0.0003226500000000, 0.0002972300000000 ] - [ -0.0013014100000000, 0.0010458100000000, 0.0011075000000000 ] - [ 0.0001720500000000, -0.0000851700000000, -0.0003409200000000 ] - [ -0.0153095700000000, 0.0011270600000000, 0.0081289700000000 ] - [ 0.0000092500000000, -0.0005048800000000, -0.0009976400000000 ] - [ 0.0037384600000000, -0.0073638600000000, -0.0015395800000000 ] - [ 0.0000924900000000, 0.0009975300000000, -0.0003294900000000 ] - [ 0.0084228100000000, 0.0501572800000000, 0.1369467700000000 ] - [ 0.0001152500000000, -0.0000673400000000, -0.0005542200000000 ] - [ -0.0177155500000000, -0.0254343000000000, -0.0179344000000000 ] - [ 0.0006273400000000, -0.0003606900000000, -0.0005283900000000 ] - [ -0.0004762900000000, 0.0002798800000000, 0.0001639300000000 ] - [ -0.0001494100000000, -0.0001819300000000, 0.0004680900000000 ] - [ -0.0038505200000000, 0.0006339400000000, -0.0124793800000000 ] - [ 0.0016969500000000, -0.0005277500000000, -0.0004092600000000 ] - [ 0.0016598600000000, -0.0004563300000000, 0.0024513500000000 ] - [ -0.0002642200000000, -0.0001305600000000, -0.0011949100000000 ] - [ 0.0074059500000000, 0.0032819500000000, -0.0020327500000000 ] - [ 0.0001364600000000, 0.0004941700000000, -0.0014790400000000 ] - [ -0.0005531700000000, 0.0006647700000000, 0.0021073200000000 ] - [ -0.0005460200000000, 0.0004409300000000, -0.0010635300000000 ] - [ -0.0016871600000000, 0.0007662000000000, 0.0014743100000000 ] - [ 0.0002379800000000, 0.0004317100000000, -0.0013655500000000 ] - [ 0.0001273000000000, -0.0001203600000000, 0.0021786800000000 ] - [ -0.0027228300000000, -0.0010579400000000, -0.0015330900000000 ] - [ 0.0006335300000000, -0.0005032900000000, 0.0006450500000000 ] - [ -0.0007300700000000, 0.0017477200000000, -0.0025441000000000 ] - [ 0.0006348900000000, -0.0007030000000000, -0.0005137300000000 ] - [ -0.0001092300000000, -0.0003016000000000, -0.0019384000000000 ] - [ 0.0010897800000000, 0.0002525000000000, 0.0018550300000000 ] - [ -0.0014458100000000, 0.0002922600000000, -0.0014159600000000 ] - [ 0.0003892100000000, 0.0000456000000000, 0.0012256200000000 ] - [ -0.0006877000000000, -0.0003548200000000, -0.0012085000000000 ] - [ 0.0007719400000000, 0.0002677800000000, 0.0003058900000000 ] - [ -0.0004706500000000, -0.0010017400000000, -0.0011260900000000 ] - [ 0.0004881900000000, -0.0006593000000000, -0.0012033900000000 ] - [ 0.0003751900000000, 0.0013275900000000, -0.0013055400000000 ] - [ 0.0006030500000000, 0.0000191900000000, -0.0003457200000000 ] - [ 0.0002203000000000, -0.0008704500000000, -0.0008567400000000 ] - [ 0.0021913900000000, -0.0016515800000000, 0.0021080600000000 ] - [ -0.0002152800000000, 0.0001162300000000, -0.0019992500000000 ] - [ -0.0001430800000000, -0.0000204900000000, 0.0005345500000000 ] - [ 0.0001062700000000, 0.0002357300000000, -0.0005121400000000 ]