# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18814867-62cd-4fdc-9d81-3507f47fb6df/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 Cs2Ta6PbCl18 / R-3 (148) / materials id 569879](https://mdr.nims.go.jp/datasets/16cbfca1-7cbf-4e0c-9414-f373820112e0) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.737332603333337, 2.735100236666664, 8.672494496666658 ] # a - [ -4.737332586666661, 2.735100256666664, 8.672494496666658 ] # b - [ -0.000000016666662, -5.470200493333335, 8.672494496666658 ] # c points: - symbol: Cs # 1 coordinates: [ 0.275971300000000, 0.275971300000001, 0.275971300000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.724028710000000, 0.724028700000000, 0.724028710000000 ] mass: 132.905452 - symbol: Ta # 3 coordinates: [ 0.300458640000000, 0.419273100000000, 0.645354250000000 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.580726910000000, 0.354645750000001, 0.699541370000000 ] mass: 180.947880 - symbol: Ta # 5 coordinates: [ 0.354645750000000, 0.699541370000000, 0.580726910000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.419273090000000, 0.645354260000000, 0.300458640000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.699541370000000, 0.580726910000000, 0.354645750000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.645354250000000, 0.300458650000000, 0.419273090000000 ] mass: 180.947880 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Cl # 10 coordinates: [ 0.090971920000000, 0.639839590000000, 0.771165530000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.639839600000000, 0.771165520000000, 0.090971920000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.771165530000000, 0.090971910000000, 0.639839600000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.323524550000000, 0.826056760000000, 0.041902540000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.434776270000000, 0.165438710000000, 0.577446280000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.958097450000000, 0.676475450000001, 0.173943240000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.228834470000000, 0.909028090000000, 0.360160390000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.422553720000000, 0.565223720000001, 0.834561290000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.834561290000000, 0.422553710000001, 0.565223730000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.173943240000000, 0.958097450000001, 0.676475450000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.676475450000000, 0.173943240000001, 0.958097450000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.826056760000000, 0.041902540000000, 0.323524550000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.041902540000000, 0.323524550000000, 0.826056760000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.360160390000000, 0.228834480000000, 0.909028080000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.165438710000000, 0.577446280000000, 0.434776270000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.577446280000000, 0.434776270000000, 0.165438710000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.909028080000000, 0.360160400000000, 0.228834470000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.565223730000000, 0.834561280000001, 0.422553720000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.105544626766777, 0.060936218330662, 0.038435692690431 ] # a* - [ -0.105544626509517, 0.060936218973811, 0.038435692690431 ] # b* - [ -0.000000000257260, -0.121872437304474, 0.038435692690431 ] # c*unit_cell: lattice: - [ 9.474665190000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.737332570000000, 8.205300749999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.017483490000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.275971300000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.057362040000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.609304630000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.390695370000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.942637960000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.724028700000000 ] mass: 132.905452 reduced_to: 2 - symbol: Ta # 7 coordinates: [ 0.178763310000000, 0.476341080000000, 0.121695330000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.369088900000000, 0.512096640000000, 0.211638010000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.143007740000000, 0.630911100000000, 0.211638010000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.297577760000000, 0.821236690000000, 0.121695330000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.487903360000000, 0.856992260000000, 0.211638010000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.523658920000000, 0.702422240000000, 0.121695330000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.845429970000000, 0.809674410000000, 0.455028660000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 14 coordinates: [ 0.035755570000000, 0.845429970000000, 0.544971340000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 15 coordinates: [ 0.809674410000000, 0.964244430000000, 0.544971340000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 16 coordinates: [ 0.964244430000000, 0.154570030000000, 0.455028660000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 17 coordinates: [ 0.154570030000000, 0.190325590000000, 0.544971340000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 18 coordinates: [ 0.190325590000000, 0.035755570000000, 0.455028660000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 19 coordinates: [ 0.512096640000000, 0.143007740000000, 0.788361990000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 20 coordinates: [ 0.702422240000000, 0.178763310000000, 0.878304670000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 21 coordinates: [ 0.476341080000000, 0.297577760000000, 0.878304670000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 22 coordinates: [ 0.630911100000000, 0.487903360000000, 0.788361990000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 23 coordinates: [ 0.821236690000000, 0.523658920000000, 0.878304670000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 24 coordinates: [ 0.856992260000000, 0.369088900000000, 0.788361990000000 ] mass: 180.947880 reduced_to: 12 - symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.923646240000000, 0.396160150000000, 0.167325680000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.472513920000000, 0.076353760000000, 0.167325680000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.603839850000000, 0.527486080000000, 0.167325680000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.259696600000000, 0.021925410000000, 0.063827950000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.375555850000000, 0.481774140000000, 0.059220420000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.688592070000000, 0.095562140000000, 0.269505380000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.062826820000000, 0.805847260000000, 0.166007650000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.148440810000000, 0.439551620000000, 0.274112910000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.560448380000000, 0.708889180000000, 0.274112910000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.904437860000000, 0.593029930000000, 0.269505380000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.406970070000000, 0.311407930000000, 0.269505380000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.762228810000000, 0.740303400000000, 0.063827950000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.978074590000000, 0.237771190000000, 0.063827950000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.194152740000000, 0.256979570000000, 0.166007650000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.106218290000000, 0.624444150000000, 0.059220420000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.518225860000000, 0.893781710000000, 0.059220420000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.743020430000000, 0.937173180000000, 0.166007650000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.291110820000000, 0.851559190000000, 0.274112910000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.590312910000000, 0.729493490000000, 0.500659010000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 47 coordinates: [ 0.139180590000000, 0.409687090000000, 0.500659010000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 48 coordinates: [ 0.270506510000000, 0.860819410000000, 0.500659010000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 49 coordinates: [ 0.926363270000000, 0.355258740000000, 0.397161290000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 50 coordinates: [ 0.042222510000000, 0.815107480000000, 0.392553750000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 51 coordinates: [ 0.355258740000000, 0.428895470000000, 0.602838710000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 52 coordinates: [ 0.729493490000000, 0.139180590000000, 0.499340990000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 53 coordinates: [ 0.815107480000000, 0.772884950000000, 0.607446250000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 54 coordinates: [ 0.227115050000000, 0.042222510000000, 0.607446250000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 55 coordinates: [ 0.571104530000000, 0.926363270000000, 0.602838710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 56 coordinates: [ 0.073636730000000, 0.644741260000000, 0.602838710000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 57 coordinates: [ 0.428895470000000, 0.073636730000000, 0.397161290000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 58 coordinates: [ 0.644741260000000, 0.571104530000000, 0.397161290000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 59 coordinates: [ 0.860819410000000, 0.590312910000000, 0.499340990000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 60 coordinates: [ 0.772884950000000, 0.957777490000000, 0.392553750000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 61 coordinates: [ 0.184892520000000, 0.227115050000000, 0.392553750000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 62 coordinates: [ 0.409687090000000, 0.270506510000000, 0.499340990000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 63 coordinates: [ 0.957777490000000, 0.184892520000000, 0.607446250000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 64 coordinates: [ 0.256979570000000, 0.062826820000000, 0.833992350000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 65 coordinates: [ 0.805847260000000, 0.743020430000000, 0.833992350000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 66 coordinates: [ 0.937173180000000, 0.194152740000000, 0.833992350000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 67 coordinates: [ 0.593029930000000, 0.688592070000000, 0.730494620000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 68 coordinates: [ 0.708889180000000, 0.148440810000000, 0.725887090000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 69 coordinates: [ 0.021925410000000, 0.762228810000000, 0.936172050000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 70 coordinates: [ 0.396160150000000, 0.472513920000000, 0.832674320000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 71 coordinates: [ 0.481774140000000, 0.106218290000000, 0.940779580000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 72 coordinates: [ 0.893781710000000, 0.375555850000000, 0.940779580000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 73 coordinates: [ 0.237771190000000, 0.259696600000000, 0.936172050000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 74 coordinates: [ 0.740303400000000, 0.978074590000000, 0.936172050000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 75 coordinates: [ 0.095562140000000, 0.406970070000000, 0.730494620000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 76 coordinates: [ 0.311407930000000, 0.904437860000000, 0.730494620000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 77 coordinates: [ 0.527486080000000, 0.923646240000000, 0.832674320000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 78 coordinates: [ 0.439551620000000, 0.291110820000000, 0.725887090000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 79 coordinates: [ 0.851559190000000, 0.560448380000000, 0.725887090000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 80 coordinates: [ 0.076353760000000, 0.603839850000000, 0.832674320000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 81 coordinates: [ 0.624444150000000, 0.518225860000000, 0.940779580000000 ] mass: 35.453000 reduced_to: 45supercell: lattice: - [ 9.474665190000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.737332570000000, 8.205300749999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.017483490000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.275971300000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.057362040000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.609304630000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.390695370000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.942637960000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.724028700000000 ] mass: 132.905452 reduced_to: 2 - symbol: Ta # 7 coordinates: [ 0.178763310000000, 0.476341080000000, 0.121695330000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.369088900000000, 0.512096640000000, 0.211638010000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.143007740000000, 0.630911100000000, 0.211638010000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.297577760000000, 0.821236690000000, 0.121695330000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.487903360000000, 0.856992260000000, 0.211638010000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.523658920000000, 0.702422240000000, 0.121695330000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.845429970000000, 0.809674410000000, 0.455028660000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 14 coordinates: [ 0.035755570000000, 0.845429970000000, 0.544971340000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 15 coordinates: [ 0.809674410000000, 0.964244430000000, 0.544971340000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 16 coordinates: [ 0.964244430000000, 0.154570030000000, 0.455028660000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 17 coordinates: [ 0.154570030000000, 0.190325590000000, 0.544971340000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 18 coordinates: [ 0.190325590000000, 0.035755570000000, 0.455028660000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 19 coordinates: [ 0.512096640000000, 0.143007740000000, 0.788361990000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 20 coordinates: [ 0.702422240000000, 0.178763310000000, 0.878304670000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 21 coordinates: [ 0.476341080000000, 0.297577760000000, 0.878304670000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 22 coordinates: [ 0.630911100000000, 0.487903360000000, 0.788361990000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 23 coordinates: [ 0.821236690000000, 0.523658920000000, 0.878304670000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 24 coordinates: [ 0.856992260000000, 0.369088900000000, 0.788361990000000 ] mass: 180.947880 reduced_to: 12 - symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.923646240000000, 0.396160150000000, 0.167325680000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.472513920000000, 0.076353760000000, 0.167325680000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.603839850000000, 0.527486080000000, 0.167325680000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.259696600000000, 0.021925410000000, 0.063827950000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.375555850000000, 0.481774140000000, 0.059220420000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.688592070000000, 0.095562140000000, 0.269505380000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.062826820000000, 0.805847260000000, 0.166007650000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.148440810000000, 0.439551620000000, 0.274112910000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.560448380000000, 0.708889180000000, 0.274112910000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.904437860000000, 0.593029930000000, 0.269505380000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.406970070000000, 0.311407930000000, 0.269505380000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.762228810000000, 0.740303400000000, 0.063827950000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.978074590000000, 0.237771190000000, 0.063827950000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.194152740000000, 0.256979570000000, 0.166007650000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.106218290000000, 0.624444150000000, 0.059220420000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.518225860000000, 0.893781710000000, 0.059220420000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.743020430000000, 0.937173180000000, 0.166007650000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.291110820000000, 0.851559190000000, 0.274112910000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.590312910000000, 0.729493490000000, 0.500659010000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 47 coordinates: [ 0.139180590000000, 0.409687090000000, 0.500659010000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 48 coordinates: [ 0.270506510000000, 0.860819410000000, 0.500659010000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 49 coordinates: [ 0.926363270000000, 0.355258740000000, 0.397161290000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 50 coordinates: [ 0.042222510000000, 0.815107480000000, 0.392553750000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 51 coordinates: [ 0.355258740000000, 0.428895470000000, 0.602838710000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 52 coordinates: [ 0.729493490000000, 0.139180590000000, 0.499340990000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 53 coordinates: [ 0.815107480000000, 0.772884950000000, 0.607446250000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 54 coordinates: [ 0.227115050000000, 0.042222510000000, 0.607446250000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 55 coordinates: [ 0.571104530000000, 0.926363270000000, 0.602838710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 56 coordinates: [ 0.073636730000000, 0.644741260000000, 0.602838710000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 57 coordinates: [ 0.428895470000000, 0.073636730000000, 0.397161290000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 58 coordinates: [ 0.644741260000000, 0.571104530000000, 0.397161290000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 59 coordinates: [ 0.860819410000000, 0.590312910000000, 0.499340990000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 60 coordinates: [ 0.772884950000000, 0.957777490000000, 0.392553750000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 61 coordinates: [ 0.184892520000000, 0.227115050000000, 0.392553750000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 62 coordinates: [ 0.409687090000000, 0.270506510000000, 0.499340990000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 63 coordinates: [ 0.957777490000000, 0.184892520000000, 0.607446250000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 64 coordinates: [ 0.256979570000000, 0.062826820000000, 0.833992350000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 65 coordinates: [ 0.805847260000000, 0.743020430000000, 0.833992350000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 66 coordinates: [ 0.937173180000000, 0.194152740000000, 0.833992350000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 67 coordinates: [ 0.593029930000000, 0.688592070000000, 0.730494620000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 68 coordinates: [ 0.708889180000000, 0.148440810000000, 0.725887090000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 69 coordinates: [ 0.021925410000000, 0.762228810000000, 0.936172050000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 70 coordinates: [ 0.396160150000000, 0.472513920000000, 0.832674320000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 71 coordinates: [ 0.481774140000000, 0.106218290000000, 0.940779580000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 72 coordinates: [ 0.893781710000000, 0.375555850000000, 0.940779580000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 73 coordinates: [ 0.237771190000000, 0.259696600000000, 0.936172050000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 74 coordinates: [ 0.740303400000000, 0.978074590000000, 0.936172050000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 75 coordinates: [ 0.095562140000000, 0.406970070000000, 0.730494620000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 76 coordinates: [ 0.311407930000000, 0.904437860000000, 0.730494620000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 77 coordinates: [ 0.527486080000000, 0.923646240000000, 0.832674320000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 78 coordinates: [ 0.439551620000000, 0.291110820000000, 0.725887090000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 79 coordinates: [ 0.851559190000000, 0.560448380000000, 0.725887090000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 80 coordinates: [ 0.076353760000000, 0.603839850000000, 0.832674320000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 81 coordinates: [ 0.624444150000000, 0.518225860000000, 0.940779580000000 ] mass: 35.453000 reduced_to: 45displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000211089, 0.0000000000000000 ] forces: - [ -0.0124706900000000, -0.0000014400000000, 0.0016476100000000 ] - [ 0.0000148600000000, -0.0000004000000000, 0.0011365600000000 ] - [ -0.0000032900000000, -0.0000010000000000, -0.0000066900000000 ] - [ 0.0003078000000000, -0.0000019000000000, 0.0000121200000000 ] - [ -0.0000029700000000, 0.0000022800000000, -0.0011334200000000 ] - [ -0.0000143200000000, -0.0000003700000000, -0.0017690200000000 ] - [ -0.0008560700000000, -0.0004045600000000, -0.0002342400000000 ] - [ -0.0004386000000000, 0.0011818500000000, 0.0007581700000000 ] - [ 0.0001879500000000, -0.0021305800000000, -0.0006806100000000 ] - [ 0.0005136000000000, 0.0005043800000000, -0.0007426400000000 ] - [ 0.0040783000000000, 0.0016617500000000, 0.0005872200000000 ] - [ 0.0011007100000000, 0.0008429500000000, 0.0002987000000000 ] - [ -0.0018476100000000, -0.0000765600000000, -0.0005214900000000 ] - [ 0.0002350200000000, -0.0006631700000000, 0.0002073700000000 ] - [ -0.0006514300000000, 0.0001145100000000, 0.0001950800000000 ] - [ -0.0010969500000000, -0.0001504100000000, -0.0008176200000000 ] - [ 0.0004790500000000, 0.0005179600000000, 0.0002101900000000 ] - [ 0.0006189300000000, 0.0001378900000000, 0.0007311200000000 ] - [ -0.0004536200000000, -0.0005295900000000, -0.0002214300000000 ] - [ 0.0002182000000000, -0.0006587600000000, 0.0002270500000000 ] - [ -0.0006996900000000, 0.0001391000000000, 0.0002288600000000 ] - [ -0.0002483900000000, 0.0006505500000000, -0.0002207900000000 ] - [ 0.0004439700000000, 0.0005235700000000, 0.0002291200000000 ] - [ 0.0006712900000000, -0.0001212800000000, -0.0002222800000000 ] - [ -0.0000917500000000, -0.0000139500000000, 0.0000013600000000 ] - [ 0.0019043900000000, -0.0011729000000000, -0.0000151600000000 ] - [ -0.0000027800000000, 0.0000068600000000, 0.0000202800000000 ] - [ 0.0002846300000000, 0.0004530000000000, 0.0002092000000000 ] - [ -0.0001067200000000, -0.0000909000000000, 0.0001348500000000 ] - [ -0.0003777800000000, -0.0000825000000000, 0.0002306000000000 ] - [ 0.0000549400000000, 0.0001052000000000, -0.0001224800000000 ] - [ -0.0001740900000000, -0.0001847600000000, -0.0001511800000000 ] - [ 0.0031365000000000, -0.0009968200000000, 0.0003491400000000 ] - [ -0.0002552700000000, -0.0001929600000000, -0.0009835500000000 ] - [ -0.0002120700000000, -0.0002714900000000, -0.0002471400000000 ] - [ 0.0003623600000000, 0.0005993300000000, -0.0009336900000000 ] - [ 0.0004006700000000, -0.0005592900000000, -0.0000320700000000 ] - [ 0.0020155400000000, 0.0013378800000000, 0.0001097200000000 ] - [ 0.0001360700000000, -0.0001621900000000, -0.0002685000000000 ] - [ -0.0001073700000000, 0.0000532900000000, -0.0001885000000000 ] - [ -0.0001267300000000, 0.0002074900000000, -0.0006587200000000 ] - [ -0.0000906600000000, 0.0001880500000000, 0.0000278300000000 ] - [ 0.0000101800000000, -0.0000720000000000, -0.0000408400000000 ] - [ -0.0003753900000000, -0.0008922800000000, 0.0010930800000000 ] - [ 0.0012486300000000, -0.0000312200000000, 0.0012687400000000 ] - [ 0.0002805000000000, 0.0003424800000000, 0.0002046800000000 ] - [ 0.0001621400000000, -0.0002125300000000, 0.0001327800000000 ] - [ -0.0002354100000000, 0.0000201000000000, 0.0001210000000000 ] - [ -0.0001627100000000, 0.0003087800000000, -0.0000934700000000 ] - [ 0.0006101900000000, -0.0009213500000000, 0.0004388900000000 ] - [ 0.0001336200000000, -0.0000033300000000, 0.0001828000000000 ] - [ 0.0004102000000000, -0.0000474700000000, -0.0001176200000000 ] - [ -0.0001357600000000, 0.0000398900000000, -0.0000218100000000 ] - [ 0.0000283000000000, -0.0001587100000000, -0.0000588700000000 ] - [ -0.0000925700000000, 0.0001221800000000, 0.0001943700000000 ] - [ -0.0000862700000000, -0.0001236300000000, 0.0001787200000000 ] - [ -0.0001518700000000, -0.0001830400000000, -0.0005408400000000 ] - [ -0.0001672200000000, 0.0000666200000000, 0.0000829000000000 ] - [ -0.0000942400000000, 0.0002082400000000, -0.0001693800000000 ] - [ 0.0015916700000000, 0.0004478000000000, -0.0005813600000000 ] - [ 0.0003755500000000, 0.0004774200000000, 0.0002741500000000 ] - [ -0.0001390500000000, -0.0002665600000000, -0.0001596300000000 ] - [ 0.0001252600000000, 0.0001247600000000, -0.0000107800000000 ] - [ 0.0001599800000000, 0.0002591200000000, 0.0001790000000000 ] - [ 0.0001285800000000, -0.0002772300000000, 0.0001787600000000 ] - [ -0.0003215700000000, 0.0000184300000000, 0.0001790900000000 ] - [ 0.0000681600000000, 0.0001257500000000, -0.0001423000000000 ] - [ -0.0001277900000000, -0.0001085600000000, -0.0000248100000000 ] - [ 0.0001405000000000, -0.0000039100000000, 0.0001988200000000 ] - [ 0.0003037800000000, -0.0000260100000000, -0.0001878700000000 ] - [ -0.0001664700000000, 0.0000465300000000, 0.0000606200000000 ] - [ 0.0000256500000000, -0.0001588000000000, 0.0000603900000000 ] - [ -0.0000750600000000, 0.0001286300000000, 0.0001922000000000 ] - [ -0.0000781000000000, -0.0001240000000000, 0.0002024700000000 ] - [ 0.0000572400000000, -0.0001333500000000, -0.0001405000000000 ] - [ -0.0001608000000000, 0.0000062500000000, -0.0001429300000000 ] - [ -0.0001449200000000, 0.0002827800000000, -0.0001879700000000 ] - [ -0.0000461400000000, 0.0001543300000000, -0.0000256400000000 ] - [ 0.0001416700000000, -0.0000464600000000, -0.0000253300000000 ] - [ -0.0001872000000000, -0.0002576800000000, -0.0001884700000000 ] - [ 0.0001107900000000, 0.0001079100000000, 0.0000560000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000211089, 0.0000000000000000 ] forces: - [ 0.0126098600000000, -0.0000014100000000, 0.0016481400000000 ] - [ -0.0000155500000000, -0.0000004800000000, 0.0011363900000000 ] - [ 0.0000037300000000, 0.0000018600000000, -0.0000063600000000 ] - [ -0.0003081700000000, -0.0000019800000000, 0.0000116400000000 ] - [ 0.0000039300000000, -0.0000006200000000, -0.0011329500000000 ] - [ 0.0000138700000000, -0.0000003400000000, -0.0017692500000000 ] - [ -0.0000518700000000, -0.0006543500000000, -0.0002148200000000 ] - [ 0.0009073500000000, -0.0024937500000000, -0.0003116200000000 ] - [ -0.0015598400000000, 0.0023568900000000, 0.0011293900000000 ] - [ -0.0009715000000000, 0.0008132200000000, 0.0002901000000000 ] - [ -0.0031927000000000, -0.0006136900000000, -0.0001541200000000 ] - [ 0.0002751200000000, -0.0011099300000000, -0.0007520000000000 ] - [ 0.0009464100000000, -0.0009632100000000, 0.0001160600000000 ] - [ 0.0002119500000000, -0.0006430400000000, 0.0002006800000000 ] - [ -0.0007039000000000, 0.0001512100000000, 0.0002137700000000 ] - [ 0.0006533900000000, 0.0014589600000000, 0.0004119000000000 ] - [ 0.0004260800000000, 0.0005206200000000, 0.0001983200000000 ] - [ 0.0007309100000000, -0.0004042100000000, -0.0011370800000000 ] - [ -0.0004349400000000, -0.0005302000000000, -0.0002223100000000 ] - [ 0.0002335900000000, -0.0006612700000000, 0.0002292300000000 ] - [ -0.0006724300000000, 0.0001297000000000, 0.0002275700000000 ] - [ -0.0002261400000000, 0.0006496200000000, -0.0002223900000000 ] - [ 0.0004701800000000, 0.0005280300000000, 0.0002275600000000 ] - [ 0.0006903400000000, -0.0001185500000000, -0.0002209000000000 ] - [ 0.0000907400000000, 0.0000139900000000, 0.0000012800000000 ] - [ -0.0019075800000000, 0.0011908800000000, -0.0000146200000000 ] - [ 0.0000033100000000, -0.0000063700000000, 0.0000203600000000 ] - [ 0.0000689800000000, 0.0000613600000000, 0.0001743200000000 ] - [ 0.0003743800000000, -0.0004693300000000, 0.0002505100000000 ] - [ -0.0002504500000000, 0.0001357200000000, 0.0001518000000000 ] - [ 0.0000947000000000, 0.0001419200000000, -0.0002653100000000 ] - [ -0.0000641100000000, -0.0000342200000000, 0.0000409900000000 ] - [ -0.0030429200000000, 0.0010322600000000, -0.0000689300000000 ] - [ 0.0008831000000000, 0.0001456600000000, 0.0006186100000000 ] - [ -0.0000893800000000, 0.0003654100000000, 0.0003039400000000 ] - [ -0.0003272200000000, -0.0009459900000000, 0.0009939200000000 ] - [ -0.0005341400000000, 0.0008109500000000, 0.0003214200000000 ] - [ -0.0021064900000000, -0.0015035800000000, 0.0001794400000000 ] - [ 0.0000020400000000, -0.0000903700000000, -0.0001187600000000 ] - [ -0.0001825300000000, -0.0000485400000000, -0.0001994500000000 ] - [ -0.0001564500000000, 0.0003523400000000, 0.0003110200000000 ] - [ 0.0000181200000000, 0.0001293700000000, -0.0001404100000000 ] - [ 0.0003024100000000, -0.0000239700000000, -0.0000687800000000 ] - [ 0.0000145200000000, 0.0003652200000000, -0.0014778800000000 ] - [ -0.0009273500000000, 0.0002208700000000, -0.0012024600000000 ] - [ 0.0000626300000000, 0.0001771600000000, 0.0001018900000000 ] - [ 0.0001157900000000, -0.0003472400000000, 0.0001715000000000 ] - [ -0.0003887800000000, 0.0000181200000000, 0.0001843100000000 ] - [ 0.0003038800000000, -0.0000581400000000, -0.0002734700000000 ] - [ -0.0008464100000000, 0.0006981500000000, -0.0003562400000000 ] - [ 0.0001574400000000, 0.0000082200000000, 0.0001895700000000 ] - [ 0.0002154100000000, 0.0000091500000000, -0.0001804700000000 ] - [ -0.0001714200000000, 0.0000528200000000, -0.0000381300000000 ] - [ 0.0000431400000000, -0.0001518100000000, -0.0000003000000000 ] - [ -0.0000552700000000, 0.0001269800000000, 0.0001787100000000 ] - [ -0.0000569200000000, -0.0001276000000000, 0.0001914500000000 ] - [ 0.0003005500000000, -0.0000668700000000, 0.0001690400000000 ] - [ -0.0001241400000000, -0.0000746100000000, -0.0004513000000000 ] - [ -0.0001846900000000, 0.0003502700000000, -0.0001285800000000 ] - [ -0.0016780800000000, -0.0001398400000000, 0.0006847000000000 ] - [ -0.0000750600000000, -0.0005746100000000, -0.0002009500000000 ] - [ -0.0002042900000000, -0.0002531800000000, -0.0001393400000000 ] - [ 0.0001074900000000, 0.0000940800000000, -0.0000478700000000 ] - [ 0.0001811600000000, 0.0002592800000000, 0.0001794400000000 ] - [ 0.0001485400000000, -0.0002765100000000, 0.0001780300000000 ] - [ -0.0002980500000000, 0.0000182200000000, 0.0001785200000000 ] - [ 0.0000901100000000, 0.0001261700000000, -0.0001434700000000 ] - [ -0.0001053000000000, -0.0001097500000000, -0.0000278800000000 ] - [ 0.0001498800000000, -0.0000008300000000, 0.0001972800000000 ] - [ 0.0003226200000000, -0.0000258400000000, -0.0001879300000000 ] - [ -0.0001443400000000, 0.0000492600000000, 0.0000577700000000 ] - [ 0.0000464000000000, -0.0001593800000000, 0.0000601800000000 ] - [ -0.0000652600000000, 0.0001241400000000, 0.0002049000000000 ] - [ -0.0000703100000000, -0.0001250400000000, 0.0001950300000000 ] - [ 0.0000805500000000, -0.0001313900000000, -0.0001451300000000 ] - [ -0.0001373000000000, 0.0000063000000000, -0.0001420100000000 ] - [ -0.0001237400000000, 0.0002828600000000, -0.0001892000000000 ] - [ -0.0000243800000000, 0.0001550600000000, -0.0000255500000000 ] - [ 0.0001627100000000, -0.0000461900000000, -0.0000266500000000 ] - [ -0.0001656900000000, -0.0002564800000000, -0.0001890900000000 ] - [ 0.0001277700000000, 0.0001124300000000, 0.0000632800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0127484800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015676800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004520200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008189300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006744000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013007100000000 ] - [ 0.0002981800000000, -0.0014960400000000, 0.0009232900000000 ] - [ -0.0002563900000000, -0.0014627000000000, -0.0017245000000000 ] - [ -0.0011385400000000, 0.0009533900000000, -0.0017245000000000 ] - [ -0.0014447000000000, 0.0004897900000000, 0.0009232900000000 ] - [ 0.0013949300000000, 0.0005093100000000, -0.0017245000000000 ] - [ 0.0011465200000000, 0.0010062500000000, 0.0009232900000000 ] - [ -0.0008747600000000, -0.0014393500000000, 0.0012717900000000 ] - [ 0.0004369400000000, -0.0009309500000000, 0.0007218300000000 ] - [ -0.0010247000000000, 0.0000870700000000, 0.0007218300000000 ] - [ -0.0008091400000000, 0.0014772400000000, 0.0012717900000000 ] - [ 0.0005877500000000, 0.0008438800000000, 0.0007218300000000 ] - [ 0.0016839000000000, -0.0000378800000000, 0.0012717900000000 ] - [ -0.0003110500000000, -0.0003153000000000, 0.0003258400000000 ] - [ 0.0003498000000000, -0.0008924000000000, 0.0007766400000000 ] - [ -0.0009477400000000, 0.0001432700000000, 0.0007766400000000 ] - [ -0.0001175300000000, 0.0004270300000000, 0.0003258400000000 ] - [ 0.0005979400000000, 0.0007491300000000, 0.0007766400000000 ] - [ 0.0004285900000000, -0.0001117300000000, 0.0003258400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014733100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033762500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013643000000000 ] - [ 0.0002505000000000, 0.0004108900000000, 0.0002502700000000 ] - [ 0.0002305900000000, -0.0004223800000000, 0.0002502700000000 ] - [ -0.0004810900000000, 0.0000115000000000, 0.0002502700000000 ] - [ -0.0001405400000000, 0.0002594500000000, -0.0006553500000000 ] - [ -0.0000118700000000, -0.0001791800000000, -0.0002976900000000 ] - [ 0.0002361900000000, 0.0009908800000000, 0.0014069200000000 ] - [ 0.0006178800000000, 0.0006301300000000, 0.0019206300000000 ] - [ -0.0002718900000000, -0.0002001500000000, 0.0007689700000000 ] - [ 0.0003092800000000, -0.0001353900000000, 0.0007689700000000 ] - [ -0.0009762200000000, -0.0002909000000000, 0.0014069200000000 ] - [ 0.0007400300000000, -0.0006999800000000, 0.0014069200000000 ] - [ 0.0002949700000000, -0.0000080200000000, -0.0006553500000000 ] - [ -0.0001544200000000, -0.0002514400000000, -0.0006553500000000 ] - [ -0.0008546500000000, 0.0002200400000000, 0.0019206300000000 ] - [ -0.0001492400000000, 0.0000998700000000, -0.0002976900000000 ] - [ 0.0001611100000000, 0.0000793100000000, -0.0002976900000000 ] - [ 0.0002367700000000, -0.0008501700000000, 0.0019206300000000 ] - [ -0.0000373900000000, 0.0003355400000000, 0.0007689700000000 ] - [ 0.0003140800000000, 0.0004082300000000, 0.0000189100000000 ] - [ 0.0001965000000000, -0.0004761200000000, 0.0000189100000000 ] - [ -0.0005105800000000, 0.0000678900000000, 0.0000189100000000 ] - [ 0.0009199600000000, -0.0003034400000000, 0.0004684100000000 ] - [ 0.0012618700000000, -0.0018782100000000, 0.0011202600000000 ] - [ 0.0001582900000000, -0.0003863400000000, -0.0002465500000000 ] - [ 0.0004850300000000, -0.0000920000000000, -0.0003528900000000 ] - [ -0.0001163600000000, 0.0002169200000000, -0.0003390300000000 ] - [ -0.0001296800000000, -0.0002092300000000, -0.0003390300000000 ] - [ 0.0002554300000000, 0.0003302500000000, -0.0002465500000000 ] - [ -0.0004137200000000, 0.0000560900000000, -0.0002465500000000 ] - [ -0.0007227700000000, -0.0006449900000000, 0.0004684100000000 ] - [ -0.0001972000000000, 0.0009484300000000, 0.0004684100000000 ] - [ -0.0001628500000000, 0.0004660500000000, -0.0003528900000000 ] - [ -0.0022575100000000, -0.0001537000000000, 0.0011202600000000 ] - [ 0.0009956500000000, 0.0020319200000000, 0.0011202600000000 ] - [ -0.0003221900000000, -0.0003740500000000, -0.0003528900000000 ] - [ 0.0002460400000000, -0.0000076900000000, -0.0003390300000000 ] - [ 0.0001649200000000, 0.0002034800000000, 0.0000639100000000 ] - [ 0.0000937600000000, -0.0002445600000000, 0.0000639100000000 ] - [ -0.0002586800000000, 0.0000410800000000, 0.0000639100000000 ] - [ -0.0002612200000000, 0.0003103200000000, -0.0005809700000000 ] - [ 0.0000160700000000, -0.0002265300000000, -0.0003499100000000 ] - [ 0.0001634300000000, -0.0004010600000000, -0.0002505900000000 ] - [ 0.0003556000000000, 0.0000022500000000, -0.0003011600000000 ] - [ -0.0001192800000000, 0.0002150800000000, -0.0002518700000000 ] - [ -0.0001266200000000, -0.0002108400000000, -0.0002518700000000 ] - [ 0.0002656100000000, 0.0003420600000000, -0.0002505900000000 ] - [ -0.0004290400000000, 0.0000590000000000, -0.0002505900000000 ] - [ 0.0003993600000000, 0.0000710600000000, -0.0005809700000000 ] - [ -0.0001381400000000, -0.0003813800000000, -0.0005809700000000 ] - [ -0.0001797400000000, 0.0003068300000000, -0.0003011600000000 ] - [ -0.0002042200000000, 0.0000993500000000, -0.0003499100000000 ] - [ 0.0001881500000000, 0.0001271800000000, -0.0003499100000000 ] - [ -0.0001758500000000, -0.0003090800000000, -0.0003011600000000 ] - [ 0.0002459000000000, -0.0000042400000000, -0.0002518700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0164427800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007057100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004740000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008326600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016030700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022400700000000 ] - [ -0.0012172900000000, 0.0004408700000000, -0.0013881300000000 ] - [ 0.0007380400000000, 0.0001577100000000, 0.0021859500000000 ] - [ -0.0002324400000000, -0.0007180100000000, 0.0021859500000000 ] - [ 0.0009904500000000, 0.0008337700000000, -0.0013881300000000 ] - [ -0.0005056000000000, 0.0005603100000000, 0.0021859500000000 ] - [ 0.0002268400000000, -0.0012746400000000, -0.0013881300000000 ] - [ -0.0000389700000000, 0.0003850200000000, -0.0016754400000000 ] - [ 0.0000161600000000, -0.0003822800000000, -0.0003150100000000 ] - [ -0.0003391400000000, 0.0001771400000000, -0.0003150100000000 ] - [ 0.0003529200000000, -0.0001587600000000, -0.0016754400000000 ] - [ 0.0003229800000000, 0.0002051400000000, -0.0003150100000000 ] - [ -0.0003139500000000, -0.0002262600000000, -0.0016754400000000 ] - [ -0.0005809100000000, -0.0007520100000000, -0.0007736500000000 ] - [ 0.0001077900000000, -0.0004356500000000, -0.0003214300000000 ] - [ -0.0004311900000000, 0.0001244700000000, -0.0003214300000000 ] - [ -0.0003608100000000, 0.0008790900000000, -0.0007736500000000 ] - [ 0.0003233900000000, 0.0003111800000000, -0.0003214300000000 ] - [ 0.0009417200000000, -0.0001270800000000, -0.0007736500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014738800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033129400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013260800000000 ] - [ 0.0001018100000000, 0.0001039400000000, 0.0001254100000000 ] - [ 0.0000391100000000, -0.0001401400000000, 0.0001254100000000 ] - [ -0.0001409200000000, 0.0000362000000000, 0.0001254100000000 ] - [ 0.0002893300000000, -0.0000120200000000, 0.0002614200000000 ] - [ -0.0002243500000000, -0.0000426000000000, 0.0001754600000000 ] - [ 0.0000699900000000, -0.0010086300000000, -0.0011230600000000 ] - [ 0.0000390900000000, -0.0007054900000000, -0.0023448000000000 ] - [ -0.0000287300000000, 0.0002852600000000, -0.0007143600000000 ] - [ -0.0002326800000000, -0.0001675100000000, -0.0007143600000000 ] - [ 0.0008385100000000, 0.0005649300000000, -0.0011230600000000 ] - [ -0.0009084900000000, 0.0004437000000000, -0.0011230600000000 ] - [ -0.0001550800000000, -0.0002445500000000, 0.0002614200000000 ] - [ -0.0001342500000000, 0.0002565700000000, 0.0002614200000000 ] - [ 0.0005914200000000, 0.0003866000000000, -0.0023448000000000 ] - [ 0.0000752900000000, 0.0002155900000000, 0.0001754600000000 ] - [ 0.0001490600000000, -0.0001729900000000, 0.0001754600000000 ] - [ -0.0006305200000000, 0.0003188900000000, -0.0023448000000000 ] - [ 0.0002614100000000, -0.0001177500000000, -0.0007143600000000 ] - [ 0.0000308200000000, 0.0001161300000000, 0.0002774900000000 ] - [ 0.0000851600000000, -0.0000847500000000, 0.0002774900000000 ] - [ -0.0001159800000000, -0.0000313700000000, 0.0002774900000000 ] - [ -0.0007677300000000, 0.0005484200000000, -0.0008296200000000 ] - [ -0.0014533400000000, 0.0016109500000000, -0.0009863000000000 ] - [ 0.0001298300000000, 0.0003827100000000, 0.0006062000000000 ] - [ 0.0001405700000000, 0.0000546200000000, 0.0000490600000000 ] - [ -0.0001894200000000, -0.0001269200000000, 0.0002788700000000 ] - [ 0.0002046300000000, -0.0001005800000000, 0.0002788700000000 ] - [ -0.0003963500000000, -0.0000789200000000, 0.0006062000000000 ] - [ 0.0002665200000000, -0.0003037900000000, 0.0006062000000000 ] - [ 0.0008588100000000, 0.0003906600000000, -0.0008296200000000 ] - [ -0.0000910800000000, -0.0009390800000000, -0.0008296200000000 ] - [ -0.0001175900000000, 0.0000944300000000, 0.0000490600000000 ] - [ 0.0021218000000000, 0.0004531600000000, -0.0009863000000000 ] - [ -0.0006684500000000, -0.0020641100000000, -0.0009863000000000 ] - [ -0.0000229800000000, -0.0001490500000000, 0.0000490600000000 ] - [ -0.0000152100000000, 0.0002275000000000, 0.0002788700000000 ] - [ 0.0001731300000000, 0.0003139900000000, 0.0002849900000000 ] - [ 0.0001853600000000, -0.0003069300000000, 0.0002849900000000 ] - [ -0.0003584900000000, -0.0000070600000000, 0.0002849900000000 ] - [ 0.0004213000000000, -0.0000599900000000, 0.0002935900000000 ] - [ -0.0002443000000000, 0.0000068200000000, 0.0002829300000000 ] - [ 0.0001256600000000, 0.0003928700000000, 0.0006367200000000 ] - [ 0.0002677000000000, -0.0000503900000000, -0.0000807800000000 ] - [ -0.0001912000000000, -0.0001208400000000, 0.0003688100000000 ] - [ 0.0002002500000000, -0.0001051700000000, 0.0003688100000000 ] - [ -0.0004030600000000, -0.0000876200000000, 0.0006367200000000 ] - [ 0.0002774100000000, -0.0003052600000000, 0.0006367200000000 ] - [ -0.0002626000000000, -0.0003348600000000, 0.0002935900000000 ] - [ -0.0001587000000000, 0.0003948500000000, 0.0002935900000000 ] - [ -0.0000902100000000, 0.0002570300000000, -0.0000807800000000 ] - [ 0.0001280600000000, 0.0002081600000000, 0.0002829300000000 ] - [ 0.0001162400000000, -0.0002149800000000, 0.0002829300000000 ] - [ -0.0001774900000000, -0.0002066400000000, -0.0000807800000000 ] - [ -0.0000090400000000, 0.0002260000000000, 0.0003688100000000 ]- atom: 7 displacement: [ 0.0100000000000000, -0.0000000000211089, 0.0000000000000000 ] forces: - [ -0.0003902800000000, -0.0005061700000000, 0.0025221200000000 ] - [ 0.0036363000000000, 0.0006430500000000, 0.0020759200000000 ] - [ 0.0000015200000000, 0.0000011300000000, 0.0001287400000000 ] - [ 0.0000382400000000, 0.0000182300000000, 0.0001402800000000 ] - [ -0.0013847200000000, 0.0005078000000000, -0.0015576200000000 ] - [ -0.0000032000000000, -0.0000050900000000, -0.0016299000000000 ] - [ -0.2182857600000000, 0.0055561100000000, 0.0036104400000000 ] - [ 0.0212967400000000, 0.0064499100000000, 0.0250324000000000 ] - [ 0.0036439700000000, -0.0162899400000000, -0.0177268300000000 ] - [ 0.0019800800000000, -0.0100471100000000, -0.0053712700000000 ] - [ 0.0054262600000000, 0.0012844400000000, 0.0002877500000000 ] - [ 0.0341681800000000, 0.0286646700000000, 0.0043306100000000 ] - [ -0.0004597200000000, -0.0005166000000000, -0.0000689600000000 ] - [ 0.0002766700000000, -0.0007438400000000, 0.0003699200000000 ] - [ -0.0007808800000000, 0.0001348200000000, 0.0003718500000000 ] - [ -0.0002315300000000, 0.0005955600000000, -0.0000293400000000 ] - [ 0.0005059400000000, 0.0006118400000000, 0.0003726800000000 ] - [ 0.0006709300000000, -0.0001408800000000, -0.0000374600000000 ] - [ -0.0004489500000000, -0.0004586600000000, -0.0000513300000000 ] - [ 0.0004102500000000, -0.0005166300000000, 0.0005961300000000 ] - [ -0.0005332700000000, -0.0000320500000000, -0.0001170700000000 ] - [ -0.0002235600000000, 0.0006447000000000, -0.0000916100000000 ] - [ 0.0014095400000000, 0.0010698400000000, 0.0007001000000000 ] - [ 0.0006200000000000, -0.0000926300000000, -0.0000717800000000 ] - [ -0.0022786100000000, 0.0018397300000000, 0.0016551600000000 ] - [ 0.0004565700000000, -0.0000848100000000, -0.0001350400000000 ] - [ -0.0000013100000000, -0.0000031300000000, 0.0004178100000000 ] - [ 0.0484032800000000, 0.0189008400000000, -0.0191300700000000 ] - [ 0.0000310300000000, -0.0009951600000000, -0.0003950000000000 ] - [ 0.0034168900000000, -0.0002241800000000, 0.0008357400000000 ] - [ 0.0003759000000000, 0.0010605100000000, 0.0011367000000000 ] - [ 0.0361058000000000, -0.0030146800000000, -0.0298120400000000 ] - [ -0.0006990900000000, -0.0007064400000000, 0.0003527000000000 ] - [ 0.0042557300000000, -0.0015613000000000, -0.0007003200000000 ] - [ 0.0009787600000000, 0.0003692000000000, -0.0006640400000000 ] - [ -0.0002614400000000, 0.0010232400000000, -0.0004109900000000 ] - [ 0.0003788400000000, 0.0013214400000000, 0.0003417500000000 ] - [ -0.0004698400000000, -0.0012414900000000, 0.0002675200000000 ] - [ -0.0003229100000000, -0.0009848600000000, -0.0008540100000000 ] - [ 0.0147177100000000, 0.0029644100000000, 0.0018079600000000 ] - [ 0.0189590800000000, -0.0223603600000000, 0.0107648800000000 ] - [ 0.0261735600000000, -0.0118253100000000, 0.0229412400000000 ] - [ 0.0013630200000000, 0.0002305100000000, -0.0000543300000000 ] - [ -0.0014776600000000, 0.0000026200000000, 0.0014330000000000 ] - [ -0.0006815800000000, -0.0007318400000000, 0.0000041300000000 ] - [ 0.0001878400000000, 0.0002648100000000, 0.0001160300000000 ] - [ 0.0001309600000000, -0.0002842100000000, 0.0001133300000000 ] - [ -0.0003197700000000, 0.0000356200000000, 0.0001084000000000 ] - [ -0.0000012300000000, 0.0001740100000000, -0.0003265500000000 ] - [ -0.0000962100000000, -0.0001162100000000, -0.0000823000000000 ] - [ 0.0001469400000000, -0.0001266600000000, 0.0000438800000000 ] - [ 0.0003467900000000, -0.0000171500000000, -0.0001889400000000 ] - [ -0.0001415000000000, 0.0001055400000000, -0.0001435800000000 ] - [ -0.0000228800000000, -0.0001686000000000, -0.0001455200000000 ] - [ 0.0000371000000000, 0.0001910000000000, 0.0000437100000000 ] - [ -0.0001816700000000, -0.0000653800000000, 0.0000446500000000 ] - [ 0.0001173500000000, -0.0001059200000000, -0.0002556300000000 ] - [ -0.0001892800000000, 0.0000162100000000, -0.0001992700000000 ] - [ -0.0001585900000000, 0.0003076500000000, -0.0001882100000000 ] - [ -0.0000526600000000, 0.0001417000000000, -0.0000857600000000 ] - [ 0.0001646200000000, 0.0000042200000000, -0.0000977200000000 ] - [ -0.0001911300000000, -0.0002913600000000, -0.0001884100000000 ] - [ 0.0001612500000000, 0.0000670700000000, -0.0001460700000000 ] - [ 0.0001626000000000, 0.0002763500000000, 0.0001898500000000 ] - [ 0.0000932600000000, -0.0003035600000000, 0.0001029000000000 ] - [ -0.0003224800000000, 0.0000190900000000, 0.0001427700000000 ] - [ -0.0000171100000000, 0.0001740200000000, -0.0002689300000000 ] - [ -0.0000920500000000, -0.0001448900000000, -0.0001171600000000 ] - [ 0.0003187200000000, -0.0013655800000000, -0.0013019500000000 ] - [ 0.0002722400000000, -0.0000165800000000, -0.0001999700000000 ] - [ -0.0002064800000000, 0.0000313300000000, -0.0000078900000000 ] - [ -0.0002162800000000, -0.0003072100000000, -0.0003029100000000 ] - [ 0.0000764400000000, 0.0008031000000000, 0.0005861300000000 ] - [ -0.0002997200000000, -0.0001610400000000, 0.0001049700000000 ] - [ 0.0001674400000000, -0.0000791300000000, -0.0002778000000000 ] - [ -0.0001445700000000, -0.0000957300000000, -0.0002677800000000 ] - [ -0.0001658300000000, 0.0002551200000000, -0.0002102700000000 ] - [ -0.0000739900000000, 0.0001422500000000, -0.0000874800000000 ] - [ 0.0001440500000000, -0.0000058100000000, -0.0001046000000000 ] - [ -0.0002518400000000, -0.0003845000000000, -0.0002751500000000 ] - [ -0.0001488000000000, 0.0002189700000000, 0.0002847100000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000211089, 0.0000000000000000 ] forces: - [ 0.0003937300000000, 0.0005044800000000, 0.0010101700000000 ] - [ -0.0036556000000000, -0.0006578700000000, 0.0001805100000000 ] - [ -0.0000007700000000, -0.0000003200000000, -0.0001465300000000 ] - [ -0.0000361200000000, -0.0000194800000000, -0.0001269700000000 ] - [ 0.0013882900000000, -0.0004993800000000, -0.0007222500000000 ] - [ 0.0000029400000000, 0.0000041200000000, -0.0019084000000000 ] - [ 0.2168130800000000, -0.0069939000000000, -0.0044415000000000 ] - [ -0.0203210200000000, -0.0077031300000000, -0.0242191300000000 ] - [ -0.0052533000000000, 0.0167538000000000, 0.0183826900000000 ] - [ -0.0025720500000000, 0.0114951900000000, 0.0049821600000000 ] - [ -0.0044743800000000, -0.0002036300000000, 0.0001706500000000 ] - [ -0.0319054300000000, -0.0284013700000000, -0.0047040200000000 ] - [ -0.0004574400000000, -0.0005504900000000, -0.0003526600000000 ] - [ 0.0001886600000000, -0.0005831200000000, 0.0000441800000000 ] - [ -0.0006011600000000, 0.0001287700000000, 0.0000405500000000 ] - [ -0.0002325700000000, 0.0007299200000000, -0.0003849500000000 ] - [ 0.0004074500000000, 0.0004536800000000, 0.0000415000000000 ] - [ 0.0007153800000000, -0.0001195400000000, -0.0003831400000000 ] - [ -0.0004484300000000, -0.0006198600000000, -0.0003982500000000 ] - [ 0.0000589200000000, -0.0008267800000000, -0.0001294100000000 ] - [ -0.0008508300000000, 0.0002989200000000, 0.0005728400000000 ] - [ -0.0002729600000000, 0.0006780800000000, -0.0003634800000000 ] - [ -0.0004904400000000, -0.0000010000000000, -0.0002403400000000 ] - [ 0.0007673100000000, -0.0001438200000000, -0.0003809800000000 ] - [ 0.0022394500000000, -0.0018420200000000, -0.0016366900000000 ] - [ -0.0004682500000000, 0.0000859200000000, 0.0000925400000000 ] - [ 0.0000019400000000, 0.0000029500000000, -0.0003844800000000 ] - [ -0.0497389100000000, -0.0190119500000000, 0.0207976100000000 ] - [ 0.0002326000000000, 0.0003942500000000, 0.0007650800000000 ] - [ -0.0038723800000000, 0.0003533100000000, -0.0003552100000000 ] - [ -0.0002158000000000, -0.0008203900000000, -0.0015109500000000 ] - [ -0.0350573500000000, 0.0029227900000000, 0.0284317600000000 ] - [ 0.0009937200000000, 0.0006868100000000, -0.0000850400000000 ] - [ -0.0036712100000000, 0.0016248000000000, 0.0004035500000000 ] - [ -0.0013142700000000, -0.0003055900000000, 0.0006317900000000 ] - [ 0.0003132100000000, -0.0013167900000000, 0.0004368900000000 ] - [ -0.0004830200000000, -0.0010374800000000, -0.0000780200000000 ] - [ 0.0003093100000000, 0.0009970300000000, 0.0000113400000000 ] - [ 0.0004842600000000, 0.0007345800000000, 0.0004540800000000 ] - [ -0.0150800400000000, -0.0031592900000000, -0.0023638600000000 ] - [ -0.0190658500000000, 0.0224641300000000, -0.0107600000000000 ] - [ -0.0264853000000000, 0.0126324800000000, -0.0236563000000000 ] - [ -0.0011023200000000, -0.0003821000000000, -0.0000706000000000 ] - [ 0.0011203000000000, -0.0004988600000000, -0.0017419000000000 ] - [ 0.0009276800000000, 0.0009401600000000, 0.0000080900000000 ] - [ 0.0001765200000000, 0.0002769400000000, 0.0001823500000000 ] - [ 0.0001559200000000, -0.0002970400000000, 0.0001858900000000 ] - [ -0.0003323600000000, 0.0000093800000000, 0.0001891300000000 ] - [ 0.0001599200000000, 0.0000656700000000, -0.0000271200000000 ] - [ -0.0001484900000000, -0.0000855900000000, 0.0001778400000000 ] - [ 0.0001398100000000, 0.0001177000000000, 0.0003168300000000 ] - [ 0.0003026100000000, -0.0000263400000000, -0.0001103600000000 ] - [ -0.0001593400000000, -0.0000039600000000, 0.0000612900000000 ] - [ 0.0000823700000000, -0.0001404000000000, 0.0000607900000000 ] - [ -0.0001718000000000, 0.0000616000000000, 0.0003184100000000 ] - [ 0.0000307400000000, -0.0001776900000000, 0.0003159600000000 ] - [ 0.0000124500000000, -0.0001480000000000, -0.0001005800000000 ] - [ -0.0000953300000000, -0.0000005700000000, -0.0001552100000000 ] - [ -0.0001286700000000, 0.0002758000000000, -0.0001126900000000 ] - [ -0.0000018200000000, 0.0001676200000000, 0.0001769500000000 ] - [ 0.0001353800000000, -0.0001109200000000, 0.0001866700000000 ] - [ -0.0001744000000000, -0.0002528800000000, -0.0001134700000000 ] - [ 0.0000779800000000, 0.0001411500000000, 0.0000622500000000 ] - [ 0.0001892500000000, 0.0002559000000000, 0.0001631800000000 ] - [ 0.0001903400000000, -0.0002743400000000, 0.0002475400000000 ] - [ -0.0003226700000000, 0.0000240400000000, 0.0002073000000000 ] - [ 0.0001859500000000, 0.0000692600000000, -0.0000053400000000 ] - [ -0.0001452100000000, -0.0000603400000000, 0.0000856100000000 ] - [ -0.0000241700000000, 0.0013473600000000, 0.0016872900000000 ] - [ 0.0003786800000000, -0.0000371500000000, -0.0001779700000000 ] - [ -0.0000977600000000, 0.0000747600000000, 0.0001043400000000 ] - [ 0.0002764400000000, -0.0000102000000000, 0.0004015100000000 ] - [ -0.0002075600000000, -0.0005342400000000, -0.0001948700000000 ] - [ 0.0001395400000000, -0.0000852000000000, 0.0002757200000000 ] - [ -0.0000406200000000, -0.0001897500000000, 0.0000023000000000 ] - [ -0.0001516100000000, 0.0001191400000000, -0.0000073900000000 ] - [ -0.0001110300000000, 0.0003302100000000, -0.0001670400000000 ] - [ 0.0000178900000000, 0.0001681400000000, 0.0000603400000000 ] - [ 0.0001533900000000, -0.0001001500000000, 0.0000777700000000 ] - [ -0.0001142700000000, -0.0001491300000000, -0.0001045200000000 ] - [ 0.0003909300000000, -0.0000087600000000, -0.0001836300000000 ]- atom: 7 displacement: [ -0.0049999999787900, 0.0086602540500900, 0.0000000000000000 ] forces: - [ 0.0003075800000000, 0.0010372200000000, 0.0005591400000000 ] - [ -0.0008369800000000, -0.0012531500000000, 0.0006383400000000 ] - [ 0.0000001800000000, -0.0000008000000000, 0.0001145700000000 ] - [ -0.0000200800000000, 0.0000139100000000, 0.0002178800000000 ] - [ 0.0010789600000000, -0.0003742700000000, -0.0017168700000000 ] - [ -0.0000005600000000, 0.0000026000000000, -0.0016500700000000 ] - [ 0.1138347900000000, -0.1791521900000000, 0.0065882200000000 ] - [ -0.0071868700000000, -0.0102326700000000, -0.0110476400000000 ] - [ -0.0141126900000000, 0.0166406100000000, 0.0238628000000000 ] - [ -0.0091305600000000, 0.0540454200000000, 0.0024101300000000 ] - [ -0.0014300800000000, 0.0048558800000000, -0.0004308500000000 ] - [ 0.0071969500000000, 0.0062576100000000, -0.0045407900000000 ] - [ -0.0003785300000000, -0.0004434700000000, -0.0000895000000000 ] - [ 0.0002435400000000, -0.0007094200000000, 0.0003491200000000 ] - [ -0.0007370900000000, 0.0001447100000000, 0.0003460800000000 ] - [ -0.0001606400000000, 0.0005943600000000, -0.0000804500000000 ] - [ 0.0004916300000000, 0.0005675600000000, 0.0003489600000000 ] - [ 0.0005925300000000, -0.0001493700000000, -0.0001071400000000 ] - [ -0.0004232500000000, -0.0004836800000000, -0.0001073200000000 ] - [ 0.0004214700000000, -0.0008485900000000, 0.0004858800000000 ] - [ -0.0010541700000000, 0.0001217200000000, 0.0005366600000000 ] - [ -0.0001793800000000, 0.0005867100000000, -0.0000694700000000 ] - [ 0.0004436000000000, 0.0001443100000000, 0.0001491100000000 ] - [ 0.0006120000000000, -0.0001528800000000, -0.0000774600000000 ] - [ -0.0021008100000000, 0.0046863300000000, 0.0025466900000000 ] - [ -0.0006207800000000, 0.0001476300000000, 0.0002419800000000 ] - [ -0.0000001600000000, 0.0000010500000000, 0.0003776400000000 ] - [ -0.0099543700000000, 0.0035320000000000, 0.0047738600000000 ] - [ 0.0015034100000000, -0.0011090100000000, 0.0022305300000000 ] - [ -0.0036784700000000, 0.0019678300000000, 0.0003275500000000 ] - [ 0.0003301900000000, -0.0009654200000000, -0.0011569400000000 ] - [ -0.0193175000000000, 0.0080173900000000, 0.0167711000000000 ] - [ 0.0003888300000000, -0.0007309000000000, -0.0004024300000000 ] - [ -0.0019072800000000, 0.0024397200000000, 0.0006510500000000 ] - [ -0.0004131100000000, 0.0019030800000000, -0.0010180300000000 ] - [ -0.0000713500000000, -0.0010671700000000, -0.0001795100000000 ] - [ -0.0005914300000000, -0.0004874300000000, 0.0006873300000000 ] - [ 0.0006849400000000, 0.0009374200000000, 0.0008580700000000 ] - [ 0.0005812000000000, -0.0004408000000000, 0.0004026100000000 ] - [ -0.0024966900000000, 0.0159314500000000, 0.0045304700000000 ] - [ -0.0269212100000000, 0.0509458600000000, -0.0189344900000000 ] - [ -0.0255175400000000, 0.0223539600000000, -0.0259462600000000 ] - [ -0.0000188400000000, 0.0014738300000000, 0.0000231400000000 ] - [ -0.0013027000000000, -0.0008836100000000, -0.0002789000000000 ] - [ 0.0010724700000000, 0.0007193900000000, -0.0004715200000000 ] - [ 0.0001606800000000, 0.0002352100000000, 0.0001100500000000 ] - [ 0.0001279600000000, -0.0002612900000000, 0.0001142000000000 ] - [ -0.0002916600000000, 0.0000217000000000, 0.0001145700000000 ] - [ 0.0001341700000000, 0.0002043600000000, -0.0002702900000000 ] - [ -0.0000679600000000, -0.0001500300000000, 0.0000213300000000 ] - [ 0.0001492200000000, -0.0001039600000000, 0.0000633300000000 ] - [ 0.0003209900000000, -0.0000100500000000, -0.0001838300000000 ] - [ -0.0001437900000000, 0.0000891200000000, -0.0001112800000000 ] - [ -0.0000057200000000, -0.0001684500000000, -0.0001110700000000 ] - [ 0.0000154500000000, 0.0001794400000000, 0.0000644600000000 ] - [ -0.0001634200000000, -0.0000765500000000, 0.0000641600000000 ] - [ 0.0001570900000000, -0.0001219800000000, -0.0002963600000000 ] - [ -0.0001612400000000, -0.0001463400000000, -0.0003521800000000 ] - [ -0.0001506800000000, 0.0002854300000000, -0.0001836500000000 ] - [ -0.0001087300000000, 0.0001336600000000, 0.0000003800000000 ] - [ 0.0001618500000000, 0.0000150500000000, -0.0000163000000000 ] - [ -0.0001696900000000, -0.0002728800000000, -0.0001841200000000 ] - [ 0.0001496000000000, 0.0000794500000000, -0.0001119100000000 ] - [ 0.0001738400000000, 0.0002285400000000, 0.0001162200000000 ] - [ 0.0001379800000000, -0.0001967300000000, 0.0001810100000000 ] - [ -0.0003217500000000, 0.0000410000000000, 0.0001408000000000 ] - [ -0.0000127900000000, 0.0001792100000000, -0.0002652900000000 ] - [ -0.0000804800000000, -0.0001384800000000, -0.0001170300000000 ] - [ 0.0008287600000000, -0.0006289600000000, 0.0004446600000000 ] - [ 0.0003112200000000, 0.0000013600000000, -0.0002124500000000 ] - [ -0.0001456400000000, 0.0000573500000000, 0.0000536400000000 ] - [ -0.0000398200000000, -0.0000354500000000, -0.0000153300000000 ] - [ 0.0002901900000000, 0.0001415400000000, -0.0002062100000000 ] - [ -0.0004823200000000, -0.0002515400000000, -0.0003122800000000 ] - [ 0.0001591900000000, -0.0000754500000000, -0.0002677500000000 ] - [ -0.0001478000000000, -0.0001056400000000, -0.0002718500000000 ] - [ -0.0001573400000000, 0.0002786700000000, -0.0002368700000000 ] - [ -0.0000835200000000, 0.0001413400000000, -0.0001212200000000 ] - [ 0.0001640300000000, 0.0000009100000000, -0.0001193800000000 ] - [ -0.0001343300000000, -0.0002426100000000, -0.0002224400000000 ] - [ 0.0002053500000000, 0.0000882600000000, -0.0000230100000000 ]- atom: 7 displacement: [ 0.0049999999787900, -0.0086602540500900, 0.0000000000000000 ] forces: - [ -0.0003027800000000, -0.0010525600000000, 0.0029960300000000 ] - [ 0.0008386800000000, 0.0012456700000000, 0.0016369900000000 ] - [ 0.0000002700000000, 0.0000013100000000, -0.0001308000000000 ] - [ 0.0000196000000000, -0.0000139100000000, -0.0002063400000000 ] - [ -0.0010758900000000, 0.0003806600000000, -0.0005552200000000 ] - [ 0.0000004700000000, -0.0000035700000000, -0.0018959400000000 ] - [ -0.1146089300000000, 0.1772680400000000, -0.0072958700000000 ] - [ 0.0078506000000000, 0.0089714700000000, 0.0116435600000000 ] - [ 0.0124511800000000, -0.0160608300000000, -0.0230079700000000 ] - [ 0.0083107700000000, -0.0512321100000000, -0.0028274200000000 ] - [ 0.0022454900000000, -0.0037646800000000, 0.0008415300000000 ] - [ -0.0056751000000000, -0.0064470700000000, 0.0041050700000000 ] - [ -0.0005304500000000, -0.0006048500000000, -0.0003197800000000 ] - [ 0.0002134300000000, -0.0006072600000000, 0.0000593500000000 ] - [ -0.0006353300000000, 0.0001194500000000, 0.0000634900000000 ] - [ -0.0002934500000000, 0.0007177000000000, -0.0003255000000000 ] - [ 0.0004177200000000, 0.0004835700000000, 0.0000585300000000 ] - [ 0.0007797500000000, -0.0001136100000000, -0.0003050700000000 ] - [ -0.0004694600000000, -0.0005837900000000, -0.0003406900000000 ] - [ 0.0000430200000000, -0.0004954200000000, -0.0000238500000000 ] - [ -0.0003300200000000, 0.0001446900000000, -0.0000814400000000 ] - [ -0.0003053900000000, 0.0007227300000000, -0.0003806100000000 ] - [ 0.0004761200000000, 0.0009290200000000, 0.0003094000000000 ] - [ 0.0007604300000000, -0.0000850500000000, -0.0003715000000000 ] - [ 0.0020801800000000, -0.0046888000000000, -0.0025390500000000 ] - [ 0.0006270600000000, -0.0001357600000000, -0.0002817900000000 ] - [ 0.0000022800000000, -0.0000002600000000, -0.0003394000000000 ] - [ 0.0104091600000000, -0.0029837100000000, -0.0044674800000000 ] - [ -0.0011907500000000, 0.0005729000000000, -0.0017872700000000 ] - [ 0.0030760500000000, -0.0019234300000000, 0.0000719100000000 ] - [ -0.0002086500000000, 0.0012608500000000, 0.0007483900000000 ] - [ 0.0190990200000000, -0.0080630200000000, -0.0170584300000000 ] - [ -0.0000801300000000, 0.0006964000000000, 0.0006795000000000 ] - [ 0.0024363500000000, -0.0023365500000000, -0.0008997200000000 ] - [ 0.0001300200000000, -0.0018649300000000, 0.0010346800000000 ] - [ 0.0001307800000000, 0.0007429500000000, 0.0002030400000000 ] - [ 0.0004369300000000, 0.0007390200000000, -0.0003853000000000 ] - [ -0.0008618000000000, -0.0011690800000000, -0.0005854500000000 ] - [ -0.0004522000000000, 0.0001673600000000, -0.0007874800000000 ] - [ 0.0020873100000000, -0.0163887300000000, -0.0052605800000000 ] - [ 0.0278230500000000, -0.0521597300000000, 0.0199573600000000 ] - [ 0.0245369600000000, -0.0211965400000000, 0.0246847600000000 ] - [ 0.0003704600000000, -0.0015733600000000, -0.0001552800000000 ] - [ 0.0009624300000000, 0.0003277500000000, -0.0000822300000000 ] - [ -0.0008239300000000, -0.0005068400000000, 0.0005266400000000 ] - [ 0.0001915900000000, 0.0002943800000000, 0.0001895600000000 ] - [ 0.0001543400000000, -0.0003034300000000, 0.0001848400000000 ] - [ -0.0003451800000000, 0.0000189500000000, 0.0001843600000000 ] - [ 0.0000177700000000, 0.0000433900000000, -0.0000961600000000 ] - [ -0.0001657700000000, -0.0000645700000000, 0.0000481600000000 ] - [ 0.0001404800000000, 0.0000974200000000, 0.0002997700000000 ] - [ 0.0003139600000000, -0.0000325000000000, -0.0001143200000000 ] - [ -0.0001582400000000, 0.0000075200000000, 0.0000354200000000 ] - [ 0.0000729300000000, -0.0001411600000000, 0.0000375400000000 ] - [ -0.0001526300000000, 0.0000733500000000, 0.0003000700000000 ] - [ 0.0000133400000000, -0.0001694400000000, 0.0002983000000000 ] - [ -0.0000197700000000, -0.0001340600000000, -0.0000691300000000 ] - [ -0.0001301300000000, 0.0001514100000000, -0.0000147400000000 ] - [ -0.0001297400000000, 0.0002818200000000, -0.0001146600000000 ] - [ 0.0000394300000000, 0.0001736200000000, 0.0000667800000000 ] - [ 0.0001417900000000, -0.0001078800000000, 0.0000831200000000 ] - [ -0.0001839700000000, -0.0002568400000000, -0.0001155100000000 ] - [ 0.0000852400000000, 0.0001337100000000, 0.0000387200000000 ] - [ 0.0001764600000000, 0.0002975200000000, 0.0002361900000000 ] - [ 0.0001448000000000, -0.0003747700000000, 0.0001720200000000 ] - [ -0.0003158600000000, 0.0000019300000000, 0.0002107100000000 ] - [ 0.0001760400000000, 0.0000685500000000, -0.0000221300000000 ] - [ -0.0001512500000000, -0.0000752000000000, 0.0000658800000000 ] - [ -0.0005359000000000, 0.0006026600000000, -0.0000648100000000 ] - [ 0.0003299100000000, -0.0000583700000000, -0.0001648700000000 ] - [ -0.0001596900000000, 0.0000452000000000, 0.0000480000000000 ] - [ 0.0001059100000000, -0.0002801400000000, 0.0001214600000000 ] - [ -0.0004227800000000, 0.0001199500000000, 0.0005972200000000 ] - [ 0.0003248300000000, 0.0000090700000000, 0.0006971700000000 ] - [ -0.0000274200000000, -0.0001915400000000, -0.0000188500000000 ] - [ -0.0001490500000000, 0.0001234700000000, -0.0000144700000000 ] - [ -0.0001131000000000, 0.0003019800000000, -0.0001417500000000 ] - [ 0.0000170500000000, 0.0001646900000000, 0.0000714800000000 ] - [ 0.0001383800000000, -0.0000980500000000, 0.0000722200000000 ] - [ -0.0002331700000000, -0.0002845900000000, -0.0001562600000000 ] - [ 0.0000381000000000, 0.0001258500000000, 0.0001258800000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000071100000000, -0.0005988600000000, 0.0029159400000000 ] - [ 0.0003697500000000, 0.0008275200000000, -0.0008349800000000 ] - [ 0.0000004300000000, 0.0000014900000000, 0.0005238100000000 ] - [ 0.0000049300000000, 0.0000043300000000, 0.0005055100000000 ] - [ -0.0003167100000000, -0.0008887100000000, 0.0003154400000000 ] - [ 0.0000004300000000, -0.0000015500000000, -0.0012424000000000 ] - [ 0.0035356700000000, 0.0097096100000000, -0.2121215900000000 ] - [ 0.0239576600000000, 0.0067104500000000, 0.0393392700000000 ] - [ -0.0141530100000000, 0.0210897800000000, 0.0393404000000000 ] - [ -0.0045315600000000, -0.0019924100000000, -0.0061466700000000 ] - [ 0.0004873500000000, -0.0001964500000000, 0.0048570300000000 ] - [ 0.0032672100000000, -0.0045585800000000, -0.0061444100000000 ] - [ -0.0002773100000000, -0.0002891600000000, 0.0004294000000000 ] - [ 0.0003689700000000, -0.0009214000000000, 0.0008281800000000 ] - [ -0.0009818600000000, 0.0001380800000000, 0.0008276300000000 ] - [ -0.0000834900000000, 0.0003933900000000, 0.0004504300000000 ] - [ 0.0006109500000000, 0.0007799100000000, 0.0008260600000000 ] - [ 0.0003909700000000, -0.0001389600000000, 0.0004266100000000 ] - [ -0.0002972500000000, -0.0003153500000000, 0.0004100100000000 ] - [ 0.0005366900000000, -0.0004387100000000, 0.0007199100000000 ] - [ -0.0012998800000000, 0.0001911000000000, 0.0007183900000000 ] - [ -0.0001434200000000, 0.0003913100000000, 0.0004077800000000 ] - [ 0.0009231700000000, 0.0007061000000000, 0.0010676900000000 ] - [ 0.0003806200000000, -0.0000838400000000, 0.0004323300000000 ] - [ -0.0023971800000000, 0.0035396100000000, 0.0018627100000000 ] - [ -0.0002612900000000, 0.0002320300000000, 0.0015636400000000 ] - [ 0.0000005500000000, -0.0000020500000000, 0.0015876500000000 ] - [ -0.0217671400000000, -0.0079845400000000, 0.0195390800000000 ] - [ -0.0001345400000000, -0.0004033900000000, 0.0003057600000000 ] - [ -0.0004594700000000, 0.0004007000000000, 0.0019265600000000 ] - [ 0.0019076800000000, 0.0000302700000000, 0.0019499700000000 ] - [ -0.0275536200000000, 0.0045968500000000, 0.0362845800000000 ] - [ 0.0003047900000000, -0.0003939600000000, -0.0010593200000000 ] - [ 0.0001750600000000, 0.0001792100000000, 0.0012695200000000 ] - [ -0.0003457000000000, -0.0004660500000000, 0.0040893700000000 ] - [ -0.0006159900000000, 0.0014587800000000, -0.0002086700000000 ] - [ -0.0013624300000000, -0.0002429700000000, 0.0002779800000000 ] - [ 0.0003766300000000, -0.0014588500000000, 0.0001193500000000 ] - [ -0.0012200200000000, 0.0000346900000000, 0.0016455000000000 ] - [ 0.0041655500000000, 0.0073954200000000, 0.0157108200000000 ] - [ 0.0121696800000000, -0.0202143500000000, 0.0166564600000000 ] - [ 0.0234110800000000, -0.0135845500000000, 0.0354909000000000 ] - [ -0.0006463100000000, -0.0026455400000000, 0.0046946900000000 ] - [ -0.0003604500000000, -0.0007350300000000, -0.0001872300000000 ] - [ 0.0016238700000000, 0.0009313100000000, -0.0002358500000000 ] - [ 0.0001777200000000, 0.0002020000000000, 0.0000058300000000 ] - [ 0.0000842700000000, -0.0002566100000000, 0.0000027300000000 ] - [ -0.0002708700000000, 0.0000557100000000, 0.0000060900000000 ] - [ -0.0003209700000000, 0.0003204600000000, -0.0007226000000000 ] - [ 0.0000160500000000, -0.0002319600000000, -0.0003623300000000 ] - [ 0.0001556000000000, -0.0004603600000000, -0.0003490400000000 ] - [ 0.0003754400000000, 0.0000094700000000, -0.0003045600000000 ] - [ -0.0001095100000000, 0.0002461700000000, -0.0004235900000000 ] - [ -0.0001584900000000, -0.0002202800000000, -0.0004240900000000 ] - [ 0.0003203200000000, 0.0003642800000000, -0.0003480400000000 ] - [ -0.0004772600000000, 0.0000987200000000, -0.0003512200000000 ] - [ 0.0004471600000000, 0.0001282200000000, -0.0007109700000000 ] - [ -0.0000915500000000, -0.0004733400000000, -0.0007162500000000 ] - [ -0.0001910900000000, 0.0003240100000000, -0.0002969000000000 ] - [ -0.0002285300000000, 0.0000938600000000, -0.0003806800000000 ] - [ 0.0001984700000000, 0.0001564800000000, -0.0003765900000000 ] - [ -0.0001801600000000, -0.0003249400000000, -0.0003003400000000 ] - [ 0.0002691200000000, -0.0000255900000000, -0.0004232600000000 ] - [ 0.0001932000000000, 0.0002042400000000, 0.0000186100000000 ] - [ 0.0000765800000000, -0.0002229600000000, 0.0000196100000000 ] - [ -0.0002957900000000, 0.0000387300000000, 0.0000491000000000 ] - [ -0.0003176600000000, 0.0003377400000000, -0.0006759600000000 ] - [ 0.0000301900000000, -0.0002478100000000, -0.0004051600000000 ] - [ 0.0001860200000000, -0.0007570800000000, -0.0005285600000000 ] - [ 0.0004178300000000, -0.0000370100000000, -0.0003429700000000 ] - [ -0.0001300600000000, 0.0001002500000000, -0.0000391700000000 ] - [ -0.0003930600000000, -0.0003350500000000, -0.0004960600000000 ] - [ 0.0004709100000000, 0.0000590400000000, -0.0003269000000000 ] - [ -0.0001695600000000, -0.0001048700000000, 0.0001688300000000 ] - [ 0.0004482200000000, 0.0001036400000000, -0.0006765000000000 ] - [ -0.0001308700000000, -0.0004399900000000, -0.0006749300000000 ] - [ -0.0001706900000000, 0.0003134900000000, -0.0003415500000000 ] - [ -0.0002244200000000, 0.0000862000000000, -0.0003970300000000 ] - [ 0.0001901300000000, 0.0001502600000000, -0.0004155400000000 ] - [ -0.0002350700000000, -0.0003824100000000, -0.0003796000000000 ] - [ 0.0002844300000000, -0.0000594100000000, -0.0002156600000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000106600000000, 0.0006029900000000, 0.0006314700000000 ] - [ -0.0003706300000000, -0.0008368000000000, 0.0031068800000000 ] - [ -0.0000002900000000, 0.0000000000000000, -0.0005426500000000 ] - [ -0.0000061900000000, -0.0000097800000000, -0.0005026700000000 ] - [ 0.0003209900000000, 0.0009012200000000, -0.0025986400000000 ] - [ -0.0000007100000000, 0.0000008200000000, -0.0023094800000000 ] - [ -0.0045097300000000, -0.0109409100000000, 0.2107937000000000 ] - [ -0.0229183600000000, -0.0079392900000000, -0.0377967500000000 ] - [ 0.0123982600000000, -0.0204409700000000, -0.0377944700000000 ] - [ 0.0041175500000000, 0.0034634300000000, 0.0056307400000000 ] - [ 0.0003815500000000, 0.0012098000000000, -0.0043343400000000 ] - [ -0.0018289200000000, 0.0044327600000000, 0.0056301000000000 ] - [ -0.0006343600000000, -0.0007673400000000, -0.0008491200000000 ] - [ 0.0000894400000000, -0.0003952900000000, -0.0004217100000000 ] - [ -0.0003870900000000, 0.0001251000000000, -0.0004220700000000 ] - [ -0.0003784100000000, 0.0009309800000000, -0.0008722400000000 ] - [ 0.0002953100000000, 0.0002701500000000, -0.0004216700000000 ] - [ 0.0009878700000000, -0.0001217400000000, -0.0008514700000000 ] - [ -0.0005968100000000, -0.0007562000000000, -0.0008663200000000 ] - [ -0.0000778800000000, -0.0008934900000000, -0.0002655600000000 ] - [ -0.0000753900000000, 0.0000755400000000, -0.0002673700000000 ] - [ -0.0003418800000000, 0.0009220200000000, -0.0008656800000000 ] - [ -0.0000053500000000, 0.0003578800000000, -0.0006145800000000 ] - [ 0.0009988900000000, -0.0001536400000000, -0.0008910500000000 ] - [ 0.0023684700000000, -0.0035347000000000, -0.0018563600000000 ] - [ 0.0002514600000000, -0.0002204000000000, -0.0016148700000000 ] - [ 0.0000017600000000, 0.0000023300000000, -0.0015707400000000 ] - [ 0.0215006900000000, 0.0083345600000000, -0.0188799000000000 ] - [ 0.0004121700000000, -0.0002088000000000, 0.0000468700000000 ] - [ -0.0001964100000000, -0.0003635300000000, -0.0016210700000000 ] - [ -0.0017373700000000, 0.0002084800000000, -0.0023336500000000 ] - [ 0.0284154400000000, -0.0048448000000000, -0.0370246200000000 ] - [ -0.0000160100000000, 0.0003433300000000, 0.0013098700000000 ] - [ 0.0004634900000000, -0.0002482900000000, -0.0017052500000000 ] - [ 0.0000670700000000, 0.0006203100000000, -0.0038400100000000 ] - [ 0.0006737400000000, -0.0017184800000000, 0.0002408300000000 ] - [ 0.0012103100000000, 0.0005022800000000, 0.0000201700000000 ] - [ -0.0005223600000000, 0.0011980800000000, 0.0001789600000000 ] - [ 0.0013368000000000, -0.0002907400000000, -0.0020370200000000 ] - [ -0.0046407300000000, -0.0079313300000000, -0.0165625900000000 ] - [ -0.0120881800000000, 0.0202687000000000, -0.0167683600000000 ] - [ -0.0243308300000000, 0.0145842400000000, -0.0362239000000000 ] - [ 0.0009729800000000, 0.0025933800000000, -0.0048173100000000 ] - [ -0.0000151100000000, 0.0001853400000000, -0.0002022500000000 ] - [ -0.0013492200000000, -0.0006843200000000, 0.0002713000000000 ] - [ 0.0001842200000000, 0.0003328700000000, 0.0002971300000000 ] - [ 0.0001966100000000, -0.0003226700000000, 0.0002979300000000 ] - [ -0.0003774500000000, -0.0000096500000000, 0.0002977200000000 ] - [ 0.0004816400000000, -0.0000917100000000, 0.0003704400000000 ] - [ -0.0002586600000000, 0.0000247000000000, 0.0004477000000000 ] - [ 0.0001270200000000, 0.0004540000000000, 0.0007176100000000 ] - [ 0.0002688000000000, -0.0000561900000000, 0.0000013900000000 ] - [ -0.0001912700000000, -0.0001489700000000, 0.0003477900000000 ] - [ 0.0002236900000000, -0.0000932100000000, 0.0003479600000000 ] - [ -0.0004547800000000, -0.0001170400000000, 0.0007178200000000 ] - [ 0.0003273400000000, -0.0003351200000000, 0.0007156000000000 ] - [ -0.0003221400000000, -0.0003822100000000, 0.0003509400000000 ] - [ -0.0001911900000000, 0.0004898100000000, 0.0003555000000000 ] - [ -0.0000874000000000, 0.0002554700000000, -0.0000031800000000 ] - [ 0.0001679100000000, 0.0002198600000000, 0.0004615600000000 ] - [ 0.0001011900000000, -0.0002610500000000, 0.0004605300000000 ] - [ -0.0001842700000000, -0.0002103300000000, -0.0000031700000000 ] - [ -0.0000316800000000, 0.0002390800000000, 0.0003484500000000 ] - [ 0.0001597400000000, 0.0003227300000000, 0.0003375600000000 ] - [ 0.0002028800000000, -0.0003504400000000, 0.0003351300000000 ] - [ -0.0003447600000000, 0.0000075900000000, 0.0003059300000000 ] - [ 0.0004897400000000, -0.0001006300000000, 0.0004004000000000 ] - [ -0.0002680400000000, 0.0000390800000000, 0.0003671100000000 ] - [ 0.0001086300000000, 0.0007250900000000, 0.0009122100000000 ] - [ 0.0002261200000000, -0.0000204900000000, -0.0000351300000000 ] - [ -0.0001764200000000, 0.0000005500000000, 0.0001462100000000 ] - [ 0.0004626900000000, 0.0000187300000000, 0.0006102500000000 ] - [ -0.0006023500000000, 0.0002071400000000, 0.0007244800000000 ] - [ 0.0000078100000000, -0.0001366600000000, 0.0002185800000000 ] - [ -0.0003286200000000, -0.0003723300000000, 0.0004002000000000 ] - [ -0.0001618400000000, 0.0004710500000000, 0.0003995700000000 ] - [ -0.0000992300000000, 0.0002662700000000, -0.0000357700000000 ] - [ 0.0001638900000000, 0.0002252600000000, 0.0003601600000000 ] - [ 0.0001094900000000, -0.0002547900000000, 0.0003828500000000 ] - [ -0.0001324600000000, -0.0001446100000000, -0.0000000700000000 ] - [ -0.0000435000000000, 0.0002759400000000, 0.0003254800000000 ]- atom: 25 displacement: [ 0.0100000000000000, -0.0000000000211089, 0.0000000000000000 ] forces: - [ -0.0000814900000000, 0.0000142600000000, 0.0017700600000000 ] - [ 0.0019182300000000, 0.0011875300000000, 0.0011375800000000 ] - [ 0.0000069900000000, -0.0000061400000000, -0.0000084900000000 ] - [ 0.0000068400000000, -0.0000070500000000, 0.0000088600000000 ] - [ 0.0019153100000000, 0.0011769900000000, -0.0011371300000000 ] - [ -0.0000815200000000, 0.0000132600000000, -0.0017701200000000 ] - [ -0.0027255100000000, -0.0042506100000000, -0.0026127500000000 ] - [ 0.0006744500000000, -0.0005502300000000, 0.0005482600000000 ] - [ -0.0007163700000000, -0.0000816400000000, 0.0001562800000000 ] - [ 0.0048883300000000, -0.0054314700000000, 0.0040393700000000 ] - [ 0.0009063900000000, 0.0000772300000000, -0.0000326800000000 ] - [ 0.0041848800000000, 0.0013299700000000, -0.0021055300000000 ] - [ -0.0004556600000000, -0.0005217900000000, -0.0002029300000000 ] - [ 0.0002248400000000, -0.0006525300000000, 0.0002007600000000 ] - [ -0.0006816700000000, 0.0001352500000000, 0.0002046200000000 ] - [ -0.0002227100000000, 0.0006545600000000, -0.0002046700000000 ] - [ 0.0004509000000000, 0.0005175700000000, 0.0002026200000000 ] - [ 0.0006753500000000, -0.0001306000000000, -0.0002008800000000 ] - [ 0.0000165900000000, -0.0009847000000000, -0.0004804600000000 ] - [ 0.0053189800000000, -0.0067487000000000, 0.0044692500000000 ] - [ 0.0027719100000000, 0.0016149800000000, -0.0016402500000000 ] - [ 0.0001960100000000, 0.0007506900000000, 0.0001019200000000 ] - [ -0.0017926000000000, -0.0031869900000000, -0.0021537500000000 ] - [ 0.0006492400000000, -0.0003186000000000, -0.0002900700000000 ] - [ -0.0352264700000000, 0.0000012500000000, -0.0000020000000000 ] - [ -0.0000263700000000, -0.0000008700000000, -0.0000189600000000 ] - [ -0.0000255600000000, -0.0000001000000000, 0.0000194600000000 ] - [ 0.0003555500000000, 0.0007913000000000, 0.0005380800000000 ] - [ -0.0005360400000000, 0.0004984200000000, -0.0005132200000000 ] - [ -0.0007825100000000, -0.0000525900000000, 0.0005468400000000 ] - [ 0.0059560800000000, 0.0046630600000000, 0.0025350300000000 ] - [ -0.0001949800000000, -0.0000983500000000, -0.0000930700000000 ] - [ 0.0000778200000000, -0.0000175500000000, 0.0001076200000000 ] - [ -0.0001482300000000, 0.0003873600000000, -0.0005266400000000 ] - [ -0.0002356900000000, 0.0000678200000000, 0.0000571600000000 ] - [ -0.0000488000000000, -0.0001004600000000, 0.0000130100000000 ] - [ -0.0000174900000000, 0.0001770600000000, 0.0001268200000000 ] - [ -0.0000474000000000, -0.0002115600000000, 0.0001917000000000 ] - [ 0.0009997500000000, 0.0017931200000000, -0.0014819900000000 ] - [ 0.0053650900000000, -0.0007712800000000, -0.0013805400000000 ] - [ -0.0001080000000000, 0.0001641900000000, 0.0000597500000000 ] - [ -0.0004323000000000, 0.0008430700000000, -0.0004510100000000 ] - [ -0.0006563600000000, 0.0000216700000000, 0.0003663700000000 ] - [ -0.0008347200000000, -0.0005415700000000, -0.0000699400000000 ] - [ 0.0000628400000000, 0.0001452700000000, 0.0000036500000000 ] - [ 0.0001729900000000, 0.0002620800000000, 0.0001512200000000 ] - [ 0.0001401200000000, -0.0002816600000000, 0.0001513300000000 ] - [ -0.0003151000000000, 0.0000202000000000, 0.0001504200000000 ] - [ 0.0000766000000000, 0.0001230700000000, -0.0001787100000000 ] - [ -0.0001173100000000, -0.0001089800000000, 0.0000335400000000 ] - [ 0.0001468600000000, -0.0000014300000000, 0.0001837800000000 ] - [ 0.0003148300000000, -0.0000198900000000, -0.0001503700000000 ] - [ -0.0001544100000000, 0.0000471000000000, -0.0000324400000000 ] - [ 0.0000333800000000, -0.0001552200000000, -0.0000353100000000 ] - [ -0.0000682700000000, 0.0001265400000000, 0.0001779600000000 ] - [ -0.0000722700000000, -0.0001257100000000, 0.0001853100000000 ] - [ 0.0000741300000000, -0.0001254800000000, -0.0001880800000000 ] - [ -0.0001447100000000, 0.0000011300000000, -0.0001814000000000 ] - [ -0.0001404900000000, 0.0002814000000000, -0.0001507100000000 ] - [ -0.0000338700000000, 0.0001562900000000, 0.0000341600000000 ] - [ 0.0001521800000000, -0.0000494800000000, 0.0000365600000000 ] - [ -0.0001737900000000, -0.0002625600000000, -0.0001521800000000 ] - [ 0.0001183700000000, 0.0001071000000000, -0.0000344700000000 ] - [ -0.0004906800000000, -0.0000199600000000, 0.0002867500000000 ] - [ 0.0001715500000000, -0.0003915900000000, 0.0004158500000000 ] - [ -0.0007705600000000, 0.0004213000000000, -0.0001673200000000 ] - [ 0.0001152600000000, 0.0000380300000000, -0.0000927400000000 ] - [ -0.0001707200000000, -0.0000712500000000, -0.0000466500000000 ] - [ 0.0057066600000000, -0.0008989000000000, -0.0010892900000000 ] - [ -0.0001483900000000, -0.0001039100000000, 0.0001659100000000 ] - [ -0.0009725700000000, 0.0001111100000000, 0.0004930100000000 ] - [ -0.0003591200000000, 0.0005207300000000, -0.0003318100000000 ] - [ 0.0009116800000000, 0.0021097400000000, -0.0011599800000000 ] - [ 0.0053644500000000, 0.0043860400000000, 0.0025810000000000 ] - [ 0.0001154400000000, -0.0000904600000000, -0.0001572300000000 ] - [ -0.0002209300000000, -0.0000014200000000, -0.0001767800000000 ] - [ -0.0008059100000000, 0.0010639700000000, -0.0008928700000000 ] - [ -0.0001169600000000, 0.0002086000000000, -0.0000357000000000 ] - [ 0.0000691500000000, -0.0000268400000000, 0.0000072000000000 ] - [ -0.0000020200000000, 0.0002683200000000, 0.0001548100000000 ] - [ 0.0000504800000000, 0.0001215100000000, 0.0000172300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0032348100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022275700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013217200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013372000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044931500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003127300000000 ] - [ 0.0011800500000000, 0.0033637700000000, 0.0016378100000000 ] - [ 0.0004974800000000, -0.0006644900000000, 0.0018112100000000 ] - [ -0.0008242000000000, -0.0000985800000000, 0.0018112100000000 ] - [ 0.0023230800000000, -0.0027038400000000, 0.0016378100000000 ] - [ 0.0003267200000000, 0.0007630700000000, 0.0018112100000000 ] - [ -0.0035031400000000, -0.0006599300000000, 0.0016378100000000 ] - [ -0.0000536600000000, 0.0001224700000000, 0.0013763800000000 ] - [ 0.0005825900000000, -0.0013230900000000, 0.0017832800000000 ] - [ -0.0014371200000000, 0.0001570100000000, 0.0017832800000000 ] - [ 0.0001328900000000, -0.0000147700000000, 0.0013763800000000 ] - [ 0.0008545300000000, 0.0011660800000000, 0.0017832800000000 ] - [ -0.0000792300000000, -0.0001077000000000, 0.0013763800000000 ] - [ -0.0005557100000000, -0.0002919700000000, 0.0013693200000000 ] - [ 0.0027649300000000, -0.0040376300000000, 0.0020853800000000 ] - [ -0.0048791600000000, -0.0003756800000000, 0.0020853800000000 ] - [ 0.0000250000000000, 0.0006272400000000, 0.0013693200000000 ] - [ 0.0021142300000000, 0.0044133200000000, 0.0020853800000000 ] - [ 0.0005307100000000, -0.0003352700000000, 0.0013693200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0406534800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039736600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040111800000000 ] - [ 0.0001135900000000, 0.0000195600000000, -0.0001136600000000 ] - [ -0.0000398500000000, -0.0001081500000000, -0.0001136600000000 ] - [ -0.0000737400000000, 0.0000885900000000, -0.0001136600000000 ] - [ 0.0055002900000000, 0.0017916200000000, 0.0052439200000000 ] - [ 0.0000683100000000, 0.0002253600000000, 0.0005115800000000 ] - [ 0.0001875700000000, -0.0012010200000000, -0.0012332800000000 ] - [ -0.0000745600000000, 0.0002208400000000, -0.0003296200000000 ] - [ -0.0000568000000000, 0.0005008000000000, -0.0007956300000000 ] - [ -0.0004053000000000, -0.0002995900000000, -0.0007956300000000 ] - [ 0.0009463200000000, 0.0007629500000000, -0.0012332800000000 ] - [ -0.0011339000000000, 0.0004380600000000, -0.0012332800000000 ] - [ -0.0011985500000000, -0.0056592000000000, 0.0052439200000000 ] - [ -0.0043017300000000, 0.0038675800000000, 0.0052439200000000 ] - [ -0.0001539700000000, -0.0001749900000000, -0.0003296200000000 ] - [ 0.0001610100000000, -0.0001718300000000, 0.0005115800000000 ] - [ -0.0002293200000000, -0.0000535200000000, 0.0005115800000000 ] - [ 0.0002285300000000, -0.0000458500000000, -0.0003296200000000 ] - [ 0.0004621000000000, -0.0002012100000000, -0.0007956300000000 ] - [ 0.0001665000000000, 0.0001024300000000, -0.0002176600000000 ] - [ 0.0000054500000000, -0.0001954100000000, -0.0002176600000000 ] - [ -0.0001719500000000, 0.0000929800000000, -0.0002176600000000 ] - [ -0.0009487800000000, 0.0006633400000000, -0.0015251300000000 ] - [ 0.0002643400000000, -0.0004503400000000, -0.0009462500000000 ] - [ 0.0001855300000000, -0.0011590300000000, -0.0011591200000000 ] - [ 0.0004482600000000, 0.0000548800000000, -0.0005187000000000 ] - [ -0.0000493800000000, 0.0005433900000000, -0.0010025900000000 ] - [ -0.0004459000000000, -0.0003144600000000, -0.0010025900000000 ] - [ 0.0009109800000000, 0.0007401900000000, -0.0011591200000000 ] - [ -0.0010965200000000, 0.0004188400000000, -0.0011591200000000 ] - [ 0.0010488600000000, 0.0004899900000000, -0.0015251300000000 ] - [ -0.0001000800000000, -0.0011533300000000, -0.0015251300000000 ] - [ -0.0002716600000000, 0.0003607700000000, -0.0005187000000000 ] - [ -0.0005221800000000, -0.0000037500000000, -0.0009462500000000 ] - [ 0.0002578400000000, 0.0004541000000000, -0.0009462500000000 ] - [ -0.0001766100000000, -0.0004156400000000, -0.0005187000000000 ] - [ 0.0004952800000000, -0.0002289300000000, -0.0010025900000000 ] - [ 0.0005636500000000, 0.0004662300000000, 0.0000218800000000 ] - [ 0.0001219400000000, -0.0007212400000000, 0.0000218800000000 ] - [ -0.0006855900000000, 0.0002550200000000, 0.0000218800000000 ] - [ -0.0009722100000000, 0.0006867500000000, -0.0015213200000000 ] - [ 0.0002329400000000, -0.0004215700000000, -0.0008574000000000 ] - [ -0.0038925900000000, 0.0036498600000000, 0.0055086000000000 ] - [ 0.0005517800000000, 0.0000388900000000, -0.0004969200000000 ] - [ -0.0005416200000000, 0.0000396400000000, 0.0006373800000000 ] - [ 0.0002364800000000, -0.0004888800000000, 0.0006373800000000 ] - [ -0.0012145700000000, -0.0051960100000000, 0.0055086000000000 ] - [ 0.0051071700000000, 0.0015461600000000, 0.0055086000000000 ] - [ 0.0010808500000000, 0.0004985800000000, -0.0015213200000000 ] - [ -0.0001086400000000, -0.0011853400000000, -0.0015213200000000 ] - [ -0.0003095700000000, 0.0004584100000000, -0.0004969200000000 ] - [ -0.0004815600000000, 0.0000090600000000, -0.0008574000000000 ] - [ 0.0002486200000000, 0.0004125200000000, -0.0008574000000000 ] - [ -0.0002422100000000, -0.0004973000000000, -0.0004969200000000 ] - [ 0.0003051400000000, 0.0004492400000000, 0.0006373800000000 ]- atom: 28 displacement: [ 0.0100000000000000, -0.0000000000211089, 0.0000000000000000 ] forces: - [ 0.0001187100000000, 0.0000108800000000, 0.0018447500000000 ] - [ -0.0001906900000000, -0.0000506500000000, 0.0015539200000000 ] - [ 0.0000004700000000, 0.0000001000000000, -0.0000058400000000 ] - [ 0.0000439000000000, 0.0000647000000000, -0.0001422100000000 ] - [ 0.0001200100000000, -0.0000174100000000, -0.0009879100000000 ] - [ -0.0000001300000000, 0.0000001600000000, -0.0017694600000000 ] - [ 0.0495158900000000, 0.0164374000000000, -0.0224965600000000 ] - [ 0.0034621600000000, 0.0014082100000000, 0.0004944900000000 ] - [ 0.0203760900000000, 0.0239046500000000, 0.0117782900000000 ] - [ 0.0031420500000000, 0.0011405100000000, 0.0001669200000000 ] - [ -0.0008555100000000, -0.0015253200000000, 0.0000492600000000 ] - [ -0.0000041800000000, 0.0002012900000000, -0.0000043300000000 ] - [ -0.0004761400000000, -0.0005429000000000, -0.0001910500000000 ] - [ 0.0002371800000000, -0.0006637700000000, 0.0002080200000000 ] - [ -0.0006920700000000, 0.0001296600000000, 0.0002054000000000 ] - [ -0.0002091800000000, 0.0006573400000000, -0.0002019900000000 ] - [ 0.0004546000000000, 0.0005352200000000, 0.0002078500000000 ] - [ 0.0007361200000000, -0.0000716600000000, -0.0002314000000000 ] - [ -0.0004494800000000, -0.0005560200000000, -0.0002249200000000 ] - [ 0.0002586800000000, -0.0007256800000000, 0.0001757000000000 ] - [ -0.0007590300000000, 0.0001538500000000, 0.0002281100000000 ] - [ -0.0002560300000000, 0.0006649700000000, -0.0002205300000000 ] - [ 0.0003928800000000, 0.0005462000000000, 0.0001781700000000 ] - [ 0.0007061300000000, -0.0001132700000000, -0.0002239400000000 ] - [ 0.0001787900000000, -0.0002982700000000, -0.0000676600000000 ] - [ -0.0006609000000000, -0.0002867500000000, 0.0003706200000000 ] - [ 0.0000014900000000, 0.0000003800000000, 0.0000152400000000 ] - [ -0.0837243500000000, -0.0403796000000000, 0.0163938900000000 ] - [ 0.0000938000000000, 0.0010920200000000, 0.0002480100000000 ] - [ 0.0020407300000000, 0.0000287500000000, 0.0002241700000000 ] - [ -0.0001189300000000, 0.0003138300000000, -0.0004225600000000 ] - [ 0.0028864800000000, -0.0000607800000000, -0.0038698800000000 ] - [ 0.0005670900000000, 0.0009750500000000, -0.0002703500000000 ] - [ -0.0008551200000000, -0.0028249800000000, -0.0004445500000000 ] - [ 0.0010550200000000, -0.0002995200000000, -0.0008071800000000 ] - [ 0.0009657500000000, 0.0004116100000000, 0.0006198600000000 ] - [ 0.0003821700000000, -0.0027521100000000, -0.0037255300000000 ] - [ 0.0001781600000000, -0.0003348000000000, 0.0004101800000000 ] - [ 0.0005289900000000, -0.0000408600000000, -0.0003299700000000 ] - [ -0.0010404100000000, -0.0012034300000000, -0.0017170200000000 ] - [ 0.0028581900000000, 0.0007010700000000, 0.0016074800000000 ] - [ -0.0013261200000000, 0.0002457300000000, -0.0003377200000000 ] - [ 0.0002318400000000, 0.0004800200000000, -0.0006282500000000 ] - [ 0.0007714600000000, 0.0004465700000000, -0.0000251100000000 ] - [ -0.0008526000000000, 0.0021120500000000, 0.0019246300000000 ] - [ 0.0001927200000000, 0.0002751400000000, 0.0001472800000000 ] - [ 0.0001440300000000, -0.0003039100000000, 0.0001522600000000 ] - [ -0.0003344100000000, 0.0000269100000000, 0.0001510200000000 ] - [ 0.0000910700000000, 0.0001321200000000, -0.0001816900000000 ] - [ -0.0001282300000000, -0.0001279500000000, 0.0000277700000000 ] - [ 0.0001426900000000, -0.0000069400000000, 0.0001812900000000 ] - [ 0.0003319800000000, -0.0000226900000000, -0.0001521900000000 ] - [ -0.0001496300000000, 0.0000521200000000, -0.0000424600000000 ] - [ 0.0000276600000000, -0.0001566500000000, -0.0000430900000000 ] - [ -0.0000640000000000, 0.0001277100000000, 0.0001810200000000 ] - [ -0.0000787000000000, -0.0001190200000000, 0.0001799700000000 ] - [ 0.0000936800000000, -0.0000342300000000, -0.0001305200000000 ] - [ -0.0000656300000000, -0.0000277300000000, -0.0002101100000000 ] - [ -0.0001446400000000, 0.0002973900000000, -0.0001496100000000 ] - [ -0.0000169600000000, 0.0001615800000000, 0.0000557700000000 ] - [ 0.0001419800000000, -0.0000679400000000, 0.0000627500000000 ] - [ -0.0001985100000000, -0.0002855400000000, -0.0001490400000000 ] - [ 0.0001208200000000, 0.0001010200000000, -0.0000435800000000 ] - [ 0.0001845800000000, 0.0002674900000000, 0.0001709500000000 ] - [ 0.0001444300000000, -0.0002988200000000, 0.0001773900000000 ] - [ -0.0003295100000000, 0.0000262700000000, 0.0001734200000000 ] - [ 0.0000890100000000, 0.0001188800000000, -0.0001338500000000 ] - [ -0.0001225800000000, -0.0000991300000000, -0.0000026800000000 ] - [ 0.0001172300000000, 0.0000523100000000, 0.0002584500000000 ] - [ 0.0003434800000000, -0.0000295300000000, -0.0001954500000000 ] - [ -0.0001474000000000, 0.0000858500000000, 0.0001455300000000 ] - [ 0.0000401000000000, -0.0001555400000000, 0.0001275300000000 ] - [ -0.0000493900000000, 0.0000845000000000, 0.0001028600000000 ] - [ -0.0000998700000000, -0.0000809300000000, 0.0001474700000000 ] - [ 0.0000583200000000, -0.0001370900000000, -0.0001343700000000 ] - [ -0.0001480800000000, 0.0000182000000000, -0.0001335400000000 ] - [ -0.0001409800000000, 0.0003066500000000, -0.0001923200000000 ] - [ -0.0000226800000000, 0.0001550300000000, -0.0000032300000000 ] - [ 0.0001473900000000, -0.0000580000000000, -0.0000025300000000 ] - [ -0.0001856500000000, -0.0002679900000000, -0.0001893600000000 ] - [ 0.0001817300000000, 0.0000760200000000, 0.0000878900000000 ]- atom: 28 displacement: [ -0.0100000000000000, 0.0000000000211089, 0.0000000000000000 ] forces: - [ -0.0001179600000000, -0.0000146400000000, 0.0016975000000000 ] - [ 0.0001784400000000, 0.0000455200000000, 0.0006954200000000 ] - [ -0.0000002800000000, 0.0000007200000000, -0.0000044900000000 ] - [ -0.0000434800000000, -0.0000647700000000, 0.0001580600000000 ] - [ -0.0001185100000000, 0.0000184500000000, -0.0012776000000000 ] - [ 0.0000000400000000, -0.0000008100000000, -0.0017716400000000 ] - [ -0.0486189400000000, -0.0167379400000000, 0.0207722900000000 ] - [ -0.0028287000000000, -0.0026989100000000, -0.0000116700000000 ] - [ -0.0217400700000000, -0.0232889700000000, -0.0111279900000000 ] - [ -0.0036112500000000, 0.0002473000000000, -0.0006260200000000 ] - [ 0.0017458900000000, 0.0026143400000000, 0.0004140200000000 ] - [ 0.0014217500000000, -0.0004691600000000, -0.0004459200000000 ] - [ -0.0004456400000000, -0.0005352600000000, -0.0002321700000000 ] - [ 0.0002381200000000, -0.0006771300000000, 0.0002159300000000 ] - [ -0.0007024400000000, 0.0001305600000000, 0.0002144000000000 ] - [ -0.0002697000000000, 0.0006824100000000, -0.0002179400000000 ] - [ 0.0004625300000000, 0.0005392500000000, 0.0002113800000000 ] - [ 0.0006649800000000, -0.0001871300000000, -0.0001917800000000 ] - [ -0.0004540600000000, -0.0005398700000000, -0.0002383000000000 ] - [ 0.0002111700000000, -0.0006176100000000, 0.0002855100000000 ] - [ -0.0006390400000000, 0.0001107400000000, 0.0002321900000000 ] - [ -0.0002425400000000, 0.0006620100000000, -0.0002396600000000 ] - [ 0.0005310700000000, 0.0005393900000000, 0.0002881500000000 ] - [ 0.0006909300000000, -0.0001190000000000, -0.0002381400000000 ] - [ -0.0001754300000000, 0.0002857500000000, 0.0000594700000000 ] - [ 0.0006631200000000, 0.0002879800000000, -0.0004168200000000 ] - [ -0.0000004500000000, -0.0000000600000000, 0.0000231600000000 ] - [ 0.0819895400000000, 0.0397370300000000, -0.0149735800000000 ] - [ 0.0001752800000000, -0.0017130600000000, 0.0001347200000000 ] - [ -0.0027142300000000, 0.0000457300000000, 0.0001605500000000 ] - [ 0.0002804700000000, -0.0000771100000000, 0.0000373800000000 ] - [ -0.0030654800000000, -0.0001502100000000, 0.0037127900000000 ] - [ -0.0002746200000000, -0.0010151300000000, 0.0005379400000000 ] - [ 0.0015060700000000, 0.0027769400000000, 0.0001019300000000 ] - [ -0.0013527000000000, 0.0003970600000000, 0.0008126900000000 ] - [ -0.0009091700000000, -0.0007176800000000, -0.0005992100000000 ] - [ -0.0004880000000000, 0.0030265200000000, 0.0040228800000000 ] - [ -0.0003550800000000, 0.0001008100000000, -0.0001435100000000 ] - [ -0.0004042200000000, -0.0002183700000000, -0.0000557600000000 ] - [ 0.0007306800000000, 0.0012383900000000, 0.0013678500000000 ] - [ -0.0030208800000000, -0.0001378100000000, -0.0019378400000000 ] - [ 0.0012608200000000, 0.0000638900000000, 0.0002274400000000 ] - [ 0.0000701400000000, -0.0005850900000000, 0.0005241200000000 ] - [ -0.0011359300000000, -0.0009847700000000, -0.0003226300000000 ] - [ 0.0010849400000000, -0.0019044500000000, -0.0018957400000000 ] - [ 0.0001760400000000, 0.0002684700000000, 0.0001499200000000 ] - [ 0.0001393100000000, -0.0002867000000000, 0.0001421500000000 ] - [ -0.0003234800000000, 0.0000176000000000, 0.0001515700000000 ] - [ 0.0000720000000000, 0.0000931500000000, -0.0001637200000000 ] - [ -0.0001180000000000, -0.0000760100000000, 0.0000671900000000 ] - [ 0.0001394300000000, -0.0000099900000000, 0.0001744400000000 ] - [ 0.0003269800000000, -0.0000196600000000, -0.0001551800000000 ] - [ -0.0001481400000000, 0.0000454800000000, -0.0000371700000000 ] - [ 0.0000340700000000, -0.0001578400000000, -0.0000392800000000 ] - [ -0.0000643300000000, 0.0001248100000000, 0.0001770200000000 ] - [ -0.0000802600000000, -0.0001106800000000, 0.0001702800000000 ] - [ 0.0000302200000000, -0.0002182000000000, -0.0002232800000000 ] - [ -0.0002149300000000, 0.0000489900000000, -0.0001407600000000 ] - [ -0.0001428800000000, 0.0002937500000000, -0.0001503100000000 ] - [ -0.0000373700000000, 0.0001542400000000, 0.0000388800000000 ] - [ 0.0001512300000000, -0.0000367400000000, 0.0000275400000000 ] - [ -0.0001701500000000, -0.0002602300000000, -0.0001541600000000 ] - [ 0.0001168100000000, 0.0001105300000000, -0.0000369400000000 ] - [ 0.0001712300000000, 0.0002621500000000, 0.0001702400000000 ] - [ 0.0001398100000000, -0.0002789000000000, 0.0001699000000000 ] - [ -0.0003109800000000, 0.0000165800000000, 0.0001711400000000 ] - [ 0.0000814100000000, 0.0001177800000000, -0.0001363800000000 ] - [ -0.0001211100000000, -0.0001085900000000, -0.0000276300000000 ] - [ 0.0001724800000000, -0.0000725600000000, 0.0001278000000000 ] - [ 0.0003049200000000, -0.0000228700000000, -0.0001891000000000 ] - [ -0.0001603500000000, 0.0000084300000000, -0.0000383000000000 ] - [ 0.0000279000000000, -0.0001561300000000, -0.0000194400000000 ] - [ -0.0000830600000000, 0.0001767600000000, 0.0002855800000000 ] - [ -0.0000599400000000, -0.0001637100000000, 0.0002405900000000 ] - [ 0.0000622000000000, -0.0001304800000000, -0.0001383100000000 ] - [ -0.0001414400000000, 0.0000176500000000, -0.0001327900000000 ] - [ -0.0001405000000000, 0.0002773600000000, -0.0001945700000000 ] - [ -0.0000313300000000, 0.0001498500000000, -0.0000243800000000 ] - [ 0.0001484200000000, -0.0000481200000000, -0.0000267300000000 ] - [ -0.0001825800000000, -0.0002648900000000, -0.0001920300000000 ] - [ 0.0000592200000000, 0.0001428600000000, 0.0000168100000000 ]- atom: 28 displacement: [ -0.0049999999787900, 0.0086602540500900, 0.0000000000000000 ] forces: - [ 0.0001105600000000, -0.0002010800000000, 0.0018662300000000 ] - [ -0.0004469200000000, -0.0002349500000000, 0.0004157500000000 ] - [ -0.0000002400000000, 0.0000004100000000, -0.0000527300000000 ] - [ -0.0000266400000000, 0.0000479300000000, -0.0000165100000000 ] - [ 0.0000117500000000, 0.0000458100000000, -0.0010783400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0018171000000000 ] - [ -0.0086536300000000, 0.0039320300000000, 0.0035392800000000 ] - [ -0.0007514300000000, 0.0005974800000000, 0.0001016200000000 ] - [ 0.0078711900000000, 0.0270580100000000, 0.0125351700000000 ] - [ -0.0002261800000000, 0.0024945900000000, -0.0004881700000000 ] - [ 0.0013180400000000, 0.0010851300000000, -0.0000919500000000 ] - [ -0.0005620000000000, -0.0009690900000000, -0.0004972400000000 ] - [ -0.0004366500000000, -0.0005405000000000, -0.0002621700000000 ] - [ 0.0002099000000000, -0.0006269700000000, 0.0001475800000000 ] - [ -0.0006534400000000, 0.0001326200000000, 0.0001509100000000 ] - [ -0.0002366800000000, 0.0006602800000000, -0.0002285800000000 ] - [ 0.0004415400000000, 0.0004984300000000, 0.0001509200000000 ] - [ 0.0007249600000000, -0.0001591200000000, -0.0002651600000000 ] - [ -0.0004523100000000, -0.0005506500000000, -0.0002756000000000 ] - [ 0.0002008100000000, -0.0006691300000000, 0.0001850100000000 ] - [ -0.0006339300000000, 0.0001325700000000, 0.0001899200000000 ] - [ -0.0002482100000000, 0.0006710300000000, -0.0002765100000000 ] - [ 0.0003900900000000, 0.0004751300000000, 0.0001487200000000 ] - [ 0.0007042000000000, -0.0001222800000000, -0.0002767400000000 ] - [ 0.0003694900000000, -0.0005574200000000, -0.0001733400000000 ] - [ 0.0000878100000000, 0.0000858500000000, -0.0000358900000000 ] - [ 0.0000004600000000, -0.0000000100000000, -0.0001141100000000 ] - [ 0.0067360400000000, -0.0425823800000000, -0.0241580700000000 ] - [ 0.0008491500000000, 0.0006695400000000, -0.0000631700000000 ] - [ -0.0009968800000000, -0.0004030100000000, 0.0000070000000000 ] - [ -0.0001492300000000, 0.0002916400000000, -0.0004153800000000 ] - [ -0.0004050600000000, -0.0012316700000000, 0.0007315800000000 ] - [ 0.0004612800000000, 0.0004514600000000, -0.0002259700000000 ] - [ 0.0019052300000000, 0.0043868500000000, -0.0015500600000000 ] - [ -0.0007763700000000, -0.0007127600000000, 0.0007683300000000 ] - [ -0.0001454700000000, -0.0004181900000000, 0.0000912900000000 ] - [ -0.0015900900000000, 0.0017713400000000, 0.0039863800000000 ] - [ -0.0001650600000000, -0.0001053700000000, 0.0000661800000000 ] - [ 0.0000951400000000, -0.0001126700000000, -0.0003046400000000 ] - [ -0.0024801700000000, 0.0020459600000000, 0.0048213900000000 ] - [ -0.0045964900000000, -0.0005966700000000, -0.0011329600000000 ] - [ 0.0004737700000000, 0.0009351200000000, 0.0010016300000000 ] - [ 0.0006120600000000, 0.0004051000000000, -0.0002383900000000 ] - [ -0.0000324200000000, 0.0003882700000000, -0.0002112300000000 ] - [ 0.0012236900000000, 0.0012316800000000, 0.0019965700000000 ] - [ 0.0001723200000000, 0.0002686900000000, 0.0001642400000000 ] - [ 0.0001428400000000, -0.0002857500000000, 0.0001615700000000 ] - [ -0.0003235300000000, 0.0000191400000000, 0.0001633400000000 ] - [ 0.0000894700000000, 0.0001067300000000, -0.0001683300000000 ] - [ -0.0001498200000000, -0.0000704900000000, 0.0000949100000000 ] - [ 0.0001421100000000, 0.0000331400000000, 0.0002258200000000 ] - [ 0.0003139300000000, -0.0000230100000000, -0.0001403400000000 ] - [ -0.0001577000000000, 0.0000341300000000, -0.0000037200000000 ] - [ 0.0000474000000000, -0.0001494700000000, -0.0000038100000000 ] - [ -0.0000987100000000, 0.0001066700000000, 0.0002261000000000 ] - [ -0.0000423000000000, -0.0001398300000000, 0.0002260900000000 ] - [ 0.0000374600000000, -0.0001019600000000, -0.0000960600000000 ] - [ -0.0001555700000000, 0.0000289800000000, -0.0001346900000000 ] - [ -0.0001368500000000, 0.0002810300000000, -0.0001392200000000 ] - [ -0.0000208100000000, 0.0001622100000000, 0.0000568700000000 ] - [ 0.0001471400000000, -0.0000568100000000, 0.0000521600000000 ] - [ -0.0001775200000000, -0.0002544700000000, -0.0001364400000000 ] - [ 0.0001072000000000, 0.0001173000000000, -0.0000061800000000 ] - [ 0.0001718700000000, 0.0002682200000000, 0.0001906700000000 ] - [ 0.0001445000000000, -0.0002842600000000, 0.0001901700000000 ] - [ -0.0003162800000000, 0.0000188200000000, 0.0001873700000000 ] - [ 0.0001188200000000, 0.0001024900000000, -0.0000956100000000 ] - [ -0.0001312900000000, -0.0000945300000000, 0.0000077400000000 ] - [ 0.0000762600000000, 0.0001964200000000, 0.0003669500000000 ] - [ 0.0003156400000000, -0.0000289000000000, -0.0001800400000000 ] - [ -0.0001535500000000, 0.0000543100000000, 0.0000627500000000 ] - [ 0.0000527300000000, -0.0001467000000000, 0.0000905400000000 ] - [ -0.0001120900000000, 0.0001063600000000, 0.0002289600000000 ] - [ -0.0000537400000000, -0.0001166500000000, 0.0002000400000000 ] - [ 0.0000309100000000, -0.0001540600000000, -0.0000965100000000 ] - [ -0.0001494600000000, 0.0000504000000000, -0.0000960400000000 ] - [ -0.0001324200000000, 0.0002911000000000, -0.0001814400000000 ] - [ -0.0000154400000000, 0.0001622000000000, 0.0000089400000000 ] - [ 0.0001471600000000, -0.0000657400000000, 0.0000090900000000 ] - [ -0.0001773600000000, -0.0002454700000000, -0.0001720200000000 ] - [ 0.0001149600000000, 0.0001094000000000, 0.0000847000000000 ]- atom: 28 displacement: [ 0.0049999999787900, -0.0086602540500900, 0.0000000000000000 ] forces: - [ -0.0001098400000000, 0.0002045500000000, 0.0016752700000000 ] - [ 0.0004575700000000, 0.0002279400000000, 0.0018632500000000 ] - [ 0.0000003600000000, 0.0000004400000000, 0.0000382800000000 ] - [ 0.0000268100000000, -0.0000499100000000, 0.0000305000000000 ] - [ -0.0000115800000000, -0.0000445500000000, -0.0011904800000000 ] - [ -0.0000002600000000, -0.0000006900000000, -0.0017278500000000 ] - [ 0.0075831900000000, -0.0049733000000000, -0.0039601200000000 ] - [ 0.0012214900000000, -0.0019296100000000, 0.0003317100000000 ] - [ -0.0088451000000000, -0.0264941900000000, -0.0117207600000000 ] - [ -0.0002414000000000, -0.0011354400000000, 0.0000412000000000 ] - [ -0.0004215600000000, -0.0000087000000000, 0.0005327500000000 ] - [ 0.0019404100000000, 0.0007084600000000, 0.0000431800000000 ] - [ -0.0004680200000000, -0.0004950700000000, -0.0001402700000000 ] - [ 0.0002357400000000, -0.0006765100000000, 0.0002548100000000 ] - [ -0.0007012100000000, 0.0001332500000000, 0.0002531300000000 ] - [ -0.0002091100000000, 0.0006440300000000, -0.0001746100000000 ] - [ 0.0004625900000000, 0.0005390100000000, 0.0002525000000000 ] - [ 0.0006272300000000, -0.0001062300000000, -0.0001374400000000 ] - [ -0.0004354200000000, -0.0005061500000000, -0.0001676900000000 ] - [ 0.0002498600000000, -0.0006491800000000, 0.0002671400000000 ] - [ -0.0007372100000000, 0.0001359700000000, 0.0002623500000000 ] - [ -0.0002248200000000, 0.0006266000000000, -0.0001659900000000 ] - [ 0.0005244300000000, 0.0005753100000000, 0.0003036800000000 ] - [ 0.0006547900000000, -0.0001171800000000, -0.0001661600000000 ] - [ -0.0003713100000000, 0.0005633500000000, 0.0001762800000000 ] - [ -0.0000890700000000, -0.0000904600000000, -0.0000032000000000 ] - [ 0.0000003700000000, 0.0000001200000000, 0.0001519700000000 ] - [ -0.0067408700000000, 0.0425956300000000, 0.0241482000000000 ] - [ -0.0005745000000000, -0.0012387300000000, 0.0004430900000000 ] - [ 0.0003568000000000, 0.0004584200000000, 0.0003704500000000 ] - [ 0.0003013200000000, -0.0000484100000000, 0.0000211900000000 ] - [ 0.0001509800000000, 0.0010036400000000, -0.0008321800000000 ] - [ -0.0001703400000000, -0.0004714200000000, 0.0005207900000000 ] - [ -0.0012841300000000, -0.0042341200000000, 0.0011913900000000 ] - [ 0.0004686600000000, 0.0008084300000000, -0.0006907200000000 ] - [ 0.0002139100000000, 0.0001068400000000, -0.0000321100000000 ] - [ 0.0014441100000000, -0.0014880200000000, -0.0036522700000000 ] - [ 0.0000055900000000, -0.0001408000000000, 0.0002242300000000 ] - [ 0.0000384900000000, -0.0001422100000000, -0.0000874200000000 ] - [ 0.0022204100000000, -0.0020537100000000, -0.0052851400000000 ] - [ 0.0044634500000000, 0.0011337100000000, 0.0007734500000000 ] - [ -0.0005452300000000, -0.0006186200000000, -0.0011288100000000 ] - [ -0.0003000300000000, -0.0005039300000000, 0.0001220200000000 ] - [ -0.0003132200000000, -0.0009371400000000, -0.0001468400000000 ] - [ -0.0009950000000000, -0.0010048500000000, -0.0019340500000000 ] - [ 0.0001693800000000, 0.0002503900000000, 0.0001397000000000 ] - [ 0.0001351700000000, -0.0002725000000000, 0.0001402500000000 ] - [ -0.0002982100000000, 0.0000192200000000, 0.0001378500000000 ] - [ 0.0000556100000000, 0.0001395700000000, -0.0001985800000000 ] - [ -0.0000804400000000, -0.0001519600000000, -0.0000387900000000 ] - [ 0.0001450800000000, -0.0000353700000000, 0.0001410600000000 ] - [ 0.0003112000000000, -0.0000165300000000, -0.0001607400000000 ] - [ -0.0001511400000000, 0.0000569000000000, -0.0000564500000000 ] - [ 0.0000264300000000, -0.0001600500000000, -0.0000553800000000 ] - [ -0.0000404400000000, 0.0001429000000000, 0.0001407800000000 ] - [ -0.0001034100000000, -0.0001063700000000, 0.0001403500000000 ] - [ 0.0001038800000000, -0.0001473200000000, -0.0002727200000000 ] - [ -0.0001326300000000, -0.0000275700000000, -0.0002331100000000 ] - [ -0.0001411300000000, 0.0002740100000000, -0.0001628400000000 ] - [ -0.0000540600000000, 0.0001490400000000, 0.0000024600000000 ] - [ 0.0001597900000000, -0.0000329800000000, 0.0000081200000000 ] - [ -0.0001645900000000, -0.0002638000000000, -0.0001662400000000 ] - [ 0.0001248300000000, 0.0001029100000000, -0.0000535300000000 ] - [ 0.0001680800000000, 0.0002495900000000, 0.0001650500000000 ] - [ 0.0001318000000000, -0.0002670600000000, 0.0001632800000000 ] - [ -0.0003004000000000, 0.0000172500000000, 0.0001670100000000 ] - [ 0.0000410200000000, 0.0001452200000000, -0.0001923900000000 ] - [ -0.0000992400000000, -0.0001266200000000, -0.0000708500000000 ] - [ 0.0002122200000000, -0.0002069000000000, 0.0000235100000000 ] - [ 0.0003085900000000, -0.0000228100000000, -0.0001995300000000 ] - [ -0.0001583500000000, 0.0000392700000000, 0.0000569800000000 ] - [ 0.0000221100000000, -0.0001709600000000, 0.0000312900000000 ] - [ -0.0000225000000000, 0.0001473500000000, 0.0001628300000000 ] - [ -0.0000974700000000, -0.0001278400000000, 0.0001920200000000 ] - [ 0.0001034200000000, -0.0001095800000000, -0.0001922200000000 ] - [ -0.0001458800000000, -0.0000355100000000, -0.0001917900000000 ] - [ -0.0001348800000000, 0.0002721400000000, -0.0001993800000000 ] - [ -0.0000588300000000, 0.0001466100000000, -0.0000702400000000 ] - [ 0.0001582400000000, -0.0000226500000000, -0.0000717900000000 ] - [ -0.0001743100000000, -0.0002669700000000, -0.0002097000000000 ] - [ 0.0001217600000000, 0.0001123800000000, 0.0000350300000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000180400000000, -0.0000553100000000, 0.0018211400000000 ] - [ 0.0012568400000000, 0.0001740500000000, 0.0032211000000000 ] - [ 0.0000001200000000, 0.0000002800000000, -0.0001358500000000 ] - [ -0.0000100400000000, -0.0000317300000000, -0.0002123900000000 ] - [ 0.0000508300000000, 0.0000084000000000, -0.0012781100000000 ] - [ -0.0000001500000000, 0.0000002700000000, -0.0018974100000000 ] - [ -0.0201025700000000, -0.0066515900000000, 0.0188844700000000 ] - [ 0.0010061600000000, -0.0004722600000000, 0.0017229400000000 ] - [ 0.0080822200000000, 0.0178177600000000, 0.0170113000000000 ] - [ -0.0001064500000000, -0.0001079800000000, 0.0015315000000000 ] - [ 0.0020489300000000, 0.0013509400000000, 0.0002328100000000 ] - [ -0.0007314400000000, -0.0016206800000000, -0.0001005100000000 ] - [ -0.0004402700000000, -0.0005904000000000, -0.0003675700000000 ] - [ 0.0001951300000000, -0.0005916200000000, 0.0000506900000000 ] - [ -0.0006218900000000, 0.0001289200000000, 0.0000606200000000 ] - [ -0.0002625400000000, 0.0007155800000000, -0.0003335900000000 ] - [ 0.0004212600000000, 0.0004686600000000, 0.0000570900000000 ] - [ 0.0007551500000000, -0.0001748300000000, -0.0003665100000000 ] - [ -0.0004781300000000, -0.0005996700000000, -0.0003694400000000 ] - [ 0.0002098000000000, -0.0006435800000000, 0.0000768100000000 ] - [ -0.0006234800000000, 0.0001486400000000, 0.0000769100000000 ] - [ -0.0002786900000000, 0.0007233100000000, -0.0003735600000000 ] - [ 0.0003763000000000, 0.0004446000000000, 0.0000385800000000 ] - [ 0.0007639100000000, -0.0001187100000000, -0.0003728900000000 ] - [ 0.0003453400000000, -0.0006095300000000, -0.0003064300000000 ] - [ 0.0001064800000000, 0.0003385900000000, -0.0001691800000000 ] - [ 0.0000003100000000, -0.0000006000000000, -0.0003513700000000 ] - [ 0.0154073400000000, -0.0189377000000000, -0.0568309300000000 ] - [ -0.0000403000000000, -0.0002380500000000, -0.0000486700000000 ] - [ -0.0001388300000000, 0.0002118100000000, -0.0000506300000000 ] - [ -0.0000874900000000, 0.0002396400000000, -0.0004211400000000 ] - [ -0.0023281400000000, -0.0002878200000000, 0.0004489400000000 ] - [ -0.0000538700000000, -0.0006857700000000, 0.0006967900000000 ] - [ -0.0005009100000000, 0.0015501700000000, -0.0002064300000000 ] - [ 0.0042433500000000, 0.0012671200000000, 0.0023731300000000 ] - [ 0.0006466600000000, 0.0001551200000000, -0.0001300100000000 ] - [ -0.0024648700000000, 0.0035303000000000, 0.0054081800000000 ] - [ -0.0000988100000000, -0.0000901700000000, 0.0000524400000000 ] - [ 0.0002186400000000, -0.0001461800000000, -0.0004077100000000 ] - [ -0.0036534400000000, 0.0036196400000000, 0.0060522300000000 ] - [ -0.0015203800000000, 0.0013907900000000, -0.0002096200000000 ] - [ -0.0018919100000000, -0.0035424200000000, 0.0017694100000000 ] - [ -0.0001472700000000, -0.0005164800000000, -0.0003440800000000 ] - [ -0.0000319200000000, -0.0002226900000000, -0.0003316700000000 ] - [ 0.0006143900000000, 0.0023946300000000, 0.0007660500000000 ] - [ 0.0001792400000000, 0.0002877700000000, 0.0001843700000000 ] - [ 0.0001544600000000, -0.0002962300000000, 0.0001804800000000 ] - [ -0.0003438800000000, 0.0000155400000000, 0.0001859900000000 ] - [ 0.0001399200000000, 0.0000565700000000, -0.0000848800000000 ] - [ -0.0001766000000000, -0.0000332100000000, 0.0001781700000000 ] - [ 0.0001391600000000, 0.0000986600000000, 0.0002999500000000 ] - [ 0.0003134200000000, -0.0000292100000000, -0.0001157700000000 ] - [ -0.0001615600000000, 0.0000083700000000, 0.0000444000000000 ] - [ 0.0000711900000000, -0.0001387200000000, 0.0000448500000000 ] - [ -0.0001533000000000, 0.0000712800000000, 0.0002997500000000 ] - [ 0.0000168100000000, -0.0001705400000000, 0.0003007000000000 ] - [ -0.0000142100000000, -0.0001690500000000, -0.0000372500000000 ] - [ -0.0001659500000000, 0.0000745600000000, -0.0000677600000000 ] - [ -0.0001325000000000, 0.0002856900000000, -0.0001165000000000 ] - [ 0.0000058800000000, 0.0001700200000000, 0.0001139500000000 ] - [ 0.0001381400000000, -0.0000943100000000, 0.0001208700000000 ] - [ -0.0001815000000000, -0.0002532700000000, -0.0001154600000000 ] - [ 0.0000859900000000, 0.0001322700000000, 0.0000405600000000 ] - [ 0.0001767500000000, 0.0002818700000000, 0.0002110800000000 ] - [ 0.0001553000000000, -0.0003007400000000, 0.0002146500000000 ] - [ -0.0003416600000000, 0.0000182100000000, 0.0002092700000000 ] - [ 0.0001797100000000, 0.0000682800000000, -0.0000124000000000 ] - [ -0.0001563300000000, -0.0000709100000000, 0.0000756100000000 ] - [ 0.0000700600000000, 0.0002612500000000, 0.0004349600000000 ] - [ 0.0003243200000000, -0.0000369800000000, -0.0001576400000000 ] - [ -0.0001595700000000, 0.0000319200000000, 0.0001614200000000 ] - [ 0.0000781800000000, -0.0001349000000000, 0.0001471300000000 ] - [ -0.0001346100000000, 0.0000871800000000, 0.0002829700000000 ] - [ -0.0000119600000000, -0.0001417800000000, 0.0002589100000000 ] - [ -0.0000288900000000, -0.0001893500000000, -0.0000132300000000 ] - [ -0.0001502600000000, 0.0001218900000000, -0.0000115900000000 ] - [ -0.0001289700000000, 0.0002969800000000, -0.0001578700000000 ] - [ 0.0000179800000000, 0.0001693300000000, 0.0000783300000000 ] - [ 0.0001374300000000, -0.0001014800000000, 0.0000793600000000 ] - [ -0.0001857700000000, -0.0002453000000000, -0.0001476000000000 ] - [ 0.0000902200000000, 0.0001248500000000, 0.0001528200000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000174000000000, 0.0000569200000000, 0.0017227300000000 ] - [ -0.0013144600000000, -0.0001905400000000, -0.0010138600000000 ] - [ 0.0000002800000000, 0.0000003500000000, 0.0001154000000000 ] - [ 0.0000102700000000, 0.0000281500000000, 0.0002261500000000 ] - [ -0.0000519800000000, -0.0000062400000000, -0.0009925200000000 ] - [ 0.0000001700000000, -0.0000006200000000, -0.0016428400000000 ] - [ 0.0198156200000000, 0.0057241900000000, -0.0195297600000000 ] - [ -0.0005452300000000, -0.0008438800000000, -0.0012510600000000 ] - [ -0.0092650200000000, -0.0170470400000000, -0.0164123300000000 ] - [ -0.0003633300000000, 0.0014170600000000, -0.0020137600000000 ] - [ -0.0011342800000000, -0.0002677800000000, 0.0002113300000000 ] - [ 0.0021328100000000, 0.0013699600000000, -0.0003578400000000 ] - [ -0.0004697200000000, -0.0004632200000000, -0.0000431200000000 ] - [ 0.0002607500000000, -0.0007237000000000, 0.0003557700000000 ] - [ -0.0007526300000000, 0.0001331600000000, 0.0003511900000000 ] - [ -0.0001907000000000, 0.0005982100000000, -0.0000736800000000 ] - [ 0.0004913500000000, 0.0005854200000000, 0.0003532500000000 ] - [ 0.0006172800000000, -0.0000890100000000, -0.0000454600000000 ] - [ -0.0004135600000000, -0.0004675900000000, -0.0000763700000000 ] - [ 0.0002531500000000, -0.0006884300000000, 0.0003824500000000 ] - [ -0.0007612500000000, 0.0001192400000000, 0.0003807900000000 ] - [ -0.0002046900000000, 0.0005888800000000, -0.0000753000000000 ] - [ 0.0005450100000000, 0.0006190200000000, 0.0004180500000000 ] - [ 0.0006119900000000, -0.0001180300000000, -0.0000749900000000 ] - [ -0.0003471500000000, 0.0006139600000000, 0.0003067300000000 ] - [ -0.0001107200000000, -0.0003364700000000, 0.0001415400000000 ] - [ 0.0000007800000000, -0.0000003300000000, 0.0003898300000000 ] - [ -0.0159685900000000, 0.0187275200000000, 0.0572771400000000 ] - [ 0.0003154000000000, -0.0003470200000000, 0.0004318100000000 ] - [ -0.0005006500000000, -0.0001603100000000, 0.0004308200000000 ] - [ 0.0002420300000000, 0.0000033200000000, 0.0000403700000000 ] - [ 0.0020727100000000, 0.0000812600000000, -0.0005406600000000 ] - [ 0.0003449000000000, 0.0006480000000000, -0.0004046700000000 ] - [ 0.0011214700000000, -0.0015944200000000, -0.0001392300000000 ] - [ -0.0044334400000000, -0.0011352600000000, -0.0022023100000000 ] - [ -0.0005826400000000, -0.0004585400000000, 0.0001717500000000 ] - [ 0.0022818400000000, -0.0031796500000000, -0.0050194300000000 ] - [ -0.0000635800000000, -0.0001567900000000, 0.0002264800000000 ] - [ -0.0000861600000000, -0.0001104400000000, 0.0000249500000000 ] - [ 0.0034467800000000, -0.0036916600000000, -0.0065685300000000 ] - [ 0.0012264300000000, -0.0008339200000000, -0.0001440000000000 ] - [ 0.0018741100000000, 0.0039505800000000, -0.0019761400000000 ] - [ 0.0004562700000000, 0.0004160600000000, 0.0002465000000000 ] - [ -0.0003230800000000, -0.0003109100000000, -0.0000179600000000 ] - [ -0.0003751300000000, -0.0021953600000000, -0.0007247300000000 ] - [ 0.0001714300000000, 0.0002459200000000, 0.0001169600000000 ] - [ 0.0001296400000000, -0.0002705500000000, 0.0001187100000000 ] - [ -0.0002917700000000, 0.0000231200000000, 0.0001124600000000 ] - [ 0.0000096800000000, 0.0001873100000000, -0.0002739000000000 ] - [ -0.0000580000000000, -0.0001795900000000, -0.0001074300000000 ] - [ 0.0001475600000000, -0.0001054200000000, 0.0000578400000000 ] - [ 0.0003230500000000, -0.0000112700000000, -0.0001832200000000 ] - [ -0.0001430500000000, 0.0000893400000000, -0.0001190000000000 ] - [ -0.0000057300000000, -0.0001698000000000, -0.0001192700000000 ] - [ 0.0000179400000000, 0.0001799000000000, 0.0000581100000000 ] - [ -0.0001652700000000, -0.0000736000000000, 0.0000570300000000 ] - [ 0.0001536300000000, -0.0000828300000000, -0.0003256400000000 ] - [ -0.0001227200000000, -0.0000690800000000, -0.0002927500000000 ] - [ -0.0001500000000000, 0.0002804200000000, -0.0001835000000000 ] - [ -0.0000735700000000, 0.0001400200000000, -0.0000440600000000 ] - [ 0.0001640600000000, -0.0000010500000000, -0.0000505800000000 ] - [ -0.0001720500000000, -0.0002780300000000, -0.0001855200000000 ] - [ 0.0001496600000000, 0.0000799300000000, -0.0001169100000000 ] - [ 0.0001690600000000, 0.0002446900000000, 0.0001430700000000 ] - [ 0.0001265700000000, -0.0002638400000000, 0.0001390000000000 ] - [ -0.0002926600000000, 0.0000203000000000, 0.0001449600000000 ] - [ -0.0000184700000000, 0.0001776000000000, -0.0002679100000000 ] - [ -0.0000772500000000, -0.0001437900000000, -0.0001262000000000 ] - [ 0.0002174500000000, -0.0002756600000000, -0.0000510000000000 ] - [ 0.0003168200000000, -0.0000172500000000, -0.0002194900000000 ] - [ -0.0001469000000000, 0.0000707300000000, -0.0000570500000000 ] - [ -0.0000141800000000, -0.0001826800000000, -0.0000396200000000 ] - [ 0.0000026100000000, 0.0001675900000000, 0.0001040100000000 ] - [ -0.0001408200000000, -0.0001004400000000, 0.0001287300000000 ] - [ 0.0001621000000000, -0.0000742500000000, -0.0002682200000000 ] - [ -0.0001446500000000, -0.0001035300000000, -0.0002676300000000 ] - [ -0.0001443400000000, 0.0002786200000000, -0.0002198100000000 ] - [ -0.0000842200000000, 0.0001375900000000, -0.0001259500000000 ] - [ 0.0001629700000000, 0.0000045000000000, -0.0001258500000000 ] - [ -0.0001750200000000, -0.0002789400000000, -0.0002305900000000 ] - [ 0.0001504800000000, 0.0000898800000000, -0.0000442500000000 ]- atom: 31 displacement: [ 0.0100000000000000, -0.0000000000211089, 0.0000000000000000 ] forces: - [ -0.0000110000000000, -0.0000157000000000, 0.0015581600000000 ] - [ 0.0021072300000000, 0.0016502100000000, 0.0019532200000000 ] - [ -0.0000007400000000, 0.0000008100000000, -0.0003454100000000 ] - [ -0.0000037100000000, 0.0000058300000000, -0.0003319000000000 ] - [ -0.0002203700000000, 0.0000528400000000, -0.0002916300000000 ] - [ 0.0000069000000000, -0.0000009500000000, -0.0021243600000000 ] - [ -0.0001700700000000, -0.0000587700000000, 0.0015957100000000 ] - [ -0.0005043600000000, -0.0000238900000000, -0.0001737400000000 ] - [ -0.0002356500000000, -0.0010528000000000, 0.0011982000000000 ] - [ 0.0150930800000000, -0.0026870500000000, 0.0043598000000000 ] - [ 0.0000644000000000, 0.0011988500000000, 0.0006755600000000 ] - [ -0.0002511100000000, 0.0004092800000000, 0.0002620100000000 ] - [ -0.0005610200000000, -0.0006877800000000, -0.0006042300000000 ] - [ 0.0001325400000000, -0.0004827700000000, -0.0002008100000000 ] - [ -0.0004843100000000, 0.0001256400000000, -0.0002007100000000 ] - [ -0.0003209600000000, 0.0008248800000000, -0.0006024700000000 ] - [ 0.0003512900000000, 0.0003565400000000, -0.0001998400000000 ] - [ 0.0008759300000000, -0.0001390100000000, -0.0005999900000000 ] - [ -0.0005285400000000, -0.0005070400000000, -0.0006217600000000 ] - [ -0.0006429400000000, 0.0012852800000000, -0.0004335900000000 ] - [ 0.0001437600000000, -0.0001263500000000, 0.0000192000000000 ] - [ -0.0003538500000000, 0.0006893600000000, -0.0006613000000000 ] - [ 0.0002453500000000, -0.0000639600000000, 0.0001360300000000 ] - [ 0.0007761100000000, -0.0001223600000000, -0.0006324200000000 ] - [ 0.0054918400000000, 0.0007560200000000, 0.0051555100000000 ] - [ 0.0000335700000000, -0.0000518400000000, -0.0010684600000000 ] - [ 0.0000026200000000, -0.0000005200000000, -0.0009984900000000 ] - [ -0.0000267700000000, -0.0001241700000000, 0.0000215100000000 ] - [ 0.0030875500000000, -0.0012703300000000, 0.0051638700000000 ] - [ 0.0000294400000000, -0.0001368700000000, 0.0001258300000000 ] - [ -0.0389626100000000, 0.0081832800000000, -0.0179100900000000 ] - [ 0.0003813200000000, -0.0006965300000000, -0.0009120400000000 ] - [ 0.0002322400000000, 0.0003595900000000, 0.0006536500000000 ] - [ -0.0013340100000000, 0.0016872400000000, -0.0019000800000000 ] - [ -0.0001422800000000, -0.0000568000000000, 0.0001362000000000 ] - [ 0.0001889900000000, -0.0002397200000000, 0.0002230800000000 ] - [ -0.0005652900000000, 0.0001007000000000, 0.0004404500000000 ] - [ 0.0001985400000000, -0.0002714700000000, 0.0004785500000000 ] - [ 0.0021430100000000, 0.0015914400000000, -0.0022465000000000 ] - [ 0.0005766900000000, -0.0024950200000000, -0.0022465100000000 ] - [ 0.0001066000000000, -0.0006125700000000, -0.0006462100000000 ] - [ -0.0009647200000000, -0.0012107400000000, -0.0008538900000000 ] - [ 0.0092205600000000, -0.0052419200000000, 0.0017720700000000 ] - [ 0.0000981700000000, -0.0001974500000000, -0.0001904400000000 ] - [ 0.0000304700000000, 0.0001285200000000, 0.0003158200000000 ] - [ 0.0001735900000000, 0.0003008000000000, 0.0002475100000000 ] - [ 0.0001728200000000, -0.0003010600000000, 0.0002455600000000 ] - [ -0.0003470700000000, 0.0000008600000000, 0.0002452500000000 ] - [ 0.0003359300000000, -0.0000124400000000, 0.0001611000000000 ] - [ -0.0002140700000000, -0.0000231600000000, 0.0002719800000000 ] - [ 0.0001336900000000, 0.0002975800000000, 0.0005270000000000 ] - [ 0.0002778500000000, -0.0000382800000000, -0.0000573400000000 ] - [ -0.0001805100000000, -0.0000817700000000, 0.0002170600000000 ] - [ 0.0001601300000000, -0.0001147800000000, 0.0002174200000000 ] - [ -0.0003236000000000, -0.0000327700000000, 0.0005276300000000 ] - [ 0.0001904800000000, -0.0002634000000000, 0.0005266200000000 ] - [ -0.0001778900000000, -0.0002766000000000, 0.0001589100000000 ] - [ -0.0001620400000000, 0.0003067900000000, 0.0001693300000000 ] - [ -0.0001048400000000, 0.0002573300000000, -0.0000566800000000 ] - [ 0.0000901500000000, 0.0001975500000000, 0.0002756800000000 ] - [ 0.0001277800000000, -0.0001723000000000, 0.0002718100000000 ] - [ -0.0001707800000000, -0.0002197700000000, -0.0000573100000000 ] - [ 0.0000192100000000, 0.0001970400000000, 0.0002176400000000 ] - [ 0.0001796700000000, 0.0002790800000000, 0.0002372200000000 ] - [ 0.0001640700000000, -0.0002083700000000, 0.0002445500000000 ] - [ -0.0002050900000000, -0.0000342500000000, 0.0002513200000000 ] - [ 0.0003435000000000, -0.0000106100000000, 0.0002055300000000 ] - [ -0.0001987800000000, -0.0000283900000000, 0.0001839700000000 ] - [ -0.0006907900000000, 0.0010385800000000, 0.0006148100000000 ] - [ 0.0002351700000000, -0.0000312800000000, -0.0001167400000000 ] - [ 0.0003282000000000, 0.0002712700000000, -0.0007291100000000 ] - [ 0.0000153600000000, -0.0002062200000000, -0.0001429600000000 ] - [ -0.0009482200000000, -0.0008874100000000, 0.0010678300000000 ] - [ 0.0055974000000000, -0.0009857800000000, 0.0041749400000000 ] - [ -0.0002035400000000, -0.0002935800000000, 0.0002069500000000 ] - [ -0.0001448400000000, 0.0003050000000000, 0.0002155200000000 ] - [ 0.0000767800000000, 0.0000816600000000, 0.0000815100000000 ] - [ 0.0000885100000000, 0.0001863800000000, 0.0001837800000000 ] - [ 0.0001339500000000, -0.0001662100000000, 0.0001814600000000 ] - [ -0.0001930400000000, -0.0002371600000000, -0.0001226800000000 ] - [ 0.0000870300000000, 0.0000737400000000, -0.0000946800000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000211089, 0.0000000000000000 ] forces: - [ 0.0000103800000000, 0.0000169900000000, 0.0019881300000000 ] - [ -0.0020368500000000, -0.0015630300000000, 0.0003058800000000 ] - [ 0.0000011100000000, 0.0000000100000000, 0.0003334600000000 ] - [ 0.0000037000000000, -0.0000072700000000, 0.0003495400000000 ] - [ 0.0002261900000000, -0.0000518800000000, -0.0019828600000000 ] - [ -0.0000078600000000, -0.0000001600000000, -0.0014167600000000 ] - [ -0.0007475100000000, -0.0010178700000000, -0.0020534300000000 ] - [ 0.0009754900000000, -0.0012837500000000, 0.0006327100000000 ] - [ -0.0011283800000000, 0.0012757000000000, -0.0007314800000000 ] - [ -0.0151957100000000, 0.0037079200000000, -0.0045138300000000 ] - [ 0.0008245900000000, -0.0001412100000000, -0.0002233400000000 ] - [ 0.0016386900000000, -0.0006681000000000, -0.0007396700000000 ] - [ -0.0003437400000000, -0.0003502600000000, 0.0002014600000000 ] - [ 0.0003158200000000, -0.0008245200000000, 0.0006081800000000 ] - [ -0.0008727500000000, 0.0001394800000000, 0.0006082400000000 ] - [ -0.0001267100000000, 0.0004809100000000, 0.0001988500000000 ] - [ 0.0005546900000000, 0.0006838200000000, 0.0006075000000000 ] - [ 0.0004782900000000, -0.0001264000000000, 0.0001977100000000 ] - [ -0.0003586100000000, -0.0005520500000000, 0.0001779100000000 ] - [ 0.0011075300000000, -0.0026241800000000, 0.0008926600000000 ] - [ -0.0015246100000000, 0.0004009400000000, 0.0004307400000000 ] - [ -0.0001193800000000, 0.0006093000000000, 0.0002195100000000 ] - [ 0.0006709700000000, 0.0011171500000000, 0.0003173400000000 ] - [ 0.0005839500000000, -0.0001171800000000, 0.0001897000000000 ] - [ -0.0058290700000000, -0.0007714100000000, -0.0054518300000000 ] - [ -0.0000348000000000, 0.0000508600000000, 0.0010384700000000 ] - [ -0.0000025900000000, 0.0000006400000000, 0.0010450400000000 ] - [ 0.0003795200000000, 0.0006394600000000, 0.0003610000000000 ] - [ -0.0028070800000000, 0.0007088800000000, -0.0047094800000000 ] - [ -0.0006557500000000, 0.0001873400000000, 0.0002562800000000 ] - [ 0.0388835300000000, -0.0075976600000000, 0.0174591000000000 ] - [ -0.0006207800000000, 0.0004752300000000, 0.0007997800000000 ] - [ 0.0000634500000000, -0.0003782700000000, -0.0003677200000000 ] - [ 0.0019438000000000, -0.0017028600000000, 0.0015273100000000 ] - [ -0.0001636100000000, 0.0001495900000000, -0.0000799700000000 ] - [ -0.0001181500000000, -0.0000701100000000, -0.0001668200000000 ] - [ 0.0004325700000000, 0.0001654700000000, -0.0001564600000000 ] - [ -0.0003585200000000, 0.0000240400000000, -0.0001918100000000 ] - [ -0.0020260800000000, -0.0018648400000000, 0.0018756700000000 ] - [ -0.0008810700000000, 0.0025262400000000, 0.0018685300000000 ] - [ -0.0003838900000000, 0.0011695700000000, 0.0002980600000000 ] - [ 0.0008677600000000, 0.0015609000000000, 0.0007228300000000 ] - [ -0.0086675100000000, 0.0050104500000000, -0.0018555700000000 ] - [ -0.0004423600000000, -0.0003224400000000, -0.0001658300000000 ] - [ 0.0002023500000000, 0.0000918600000000, -0.0002554200000000 ] - [ 0.0001697800000000, 0.0002184000000000, 0.0000556100000000 ] - [ 0.0001046700000000, -0.0002584100000000, 0.0000554300000000 ] - [ -0.0002767600000000, 0.0000383000000000, 0.0000559700000000 ] - [ -0.0001948200000000, 0.0002615200000000, -0.0005315600000000 ] - [ -0.0000186300000000, -0.0001980300000000, -0.0002120400000000 ] - [ 0.0001549400000000, -0.0002973900000000, -0.0001617100000000 ] - [ 0.0003480100000000, -0.0000007400000000, -0.0002465500000000 ] - [ -0.0001276100000000, 0.0001740000000000, -0.0002809600000000 ] - [ -0.0000880500000000, -0.0001963900000000, -0.0002809500000000 ] - [ 0.0001812600000000, 0.0002823300000000, -0.0001616000000000 ] - [ -0.0003359900000000, 0.0000161000000000, -0.0001628900000000 ] - [ 0.0003239200000000, 0.0000295200000000, -0.0005308000000000 ] - [ -0.0001261400000000, -0.0003112500000000, -0.0005408100000000 ] - [ -0.0001737100000000, 0.0003007300000000, -0.0002470500000000 ] - [ -0.0001628700000000, 0.0001144100000000, -0.0002133400000000 ] - [ 0.0001793400000000, 0.0000805200000000, -0.0002092300000000 ] - [ -0.0001725400000000, -0.0003000700000000, -0.0002475600000000 ] - [ 0.0002139400000000, 0.0000229100000000, -0.0002800500000000 ] - [ 0.0001602700000000, 0.0002375800000000, 0.0001175300000000 ] - [ 0.0001123200000000, -0.0003454300000000, 0.0001087100000000 ] - [ -0.0004148400000000, 0.0000715600000000, 0.0001023300000000 ] - [ -0.0001865100000000, 0.0002602000000000, -0.0004967200000000 ] - [ -0.0000327000000000, -0.0001918700000000, -0.0002446000000000 ] - [ 0.0009910400000000, -0.0010525100000000, -0.0002243600000000 ] - [ 0.0003912700000000, -0.0000199900000000, -0.0002649500000000 ] - [ -0.0006433500000000, -0.0001780900000000, 0.0008472300000000 ] - [ 0.0000576800000000, -0.0001118500000000, 0.0002623500000000 ] - [ 0.0008236500000000, 0.0011521800000000, -0.0006869100000000 ] - [ -0.0058123600000000, 0.0007516300000000, -0.0038279600000000 ] - [ 0.0003404700000000, 0.0000311700000000, -0.0004983700000000 ] - [ -0.0001512500000000, -0.0002942700000000, -0.0005068700000000 ] - [ -0.0003471900000000, 0.0004846200000000, -0.0004658700000000 ] - [ -0.0001615700000000, 0.0001233600000000, -0.0002427800000000 ] - [ 0.0001712700000000, 0.0000760000000000, -0.0002411000000000 ] - [ -0.0001594500000000, -0.0002767900000000, -0.0002603700000000 ] - [ 0.0001514900000000, 0.0001487300000000, 0.0002135100000000 ]- atom: 31 displacement: [ -0.0049999999787900, 0.0086602540500900, 0.0000000000000000 ] forces: - [ -0.0000104300000000, 0.0000849600000000, 0.0019962800000000 ] - [ 0.0001985300000000, 0.0006657400000000, 0.0002291100000000 ] - [ 0.0000004800000000, -0.0000005000000000, 0.0003218700000000 ] - [ 0.0000036100000000, -0.0000092800000000, 0.0003319000000000 ] - [ 0.0002716800000000, -0.0000934700000000, -0.0019248400000000 ] - [ -0.0000035500000000, 0.0000039000000000, -0.0014370300000000 ] - [ 0.0002226700000000, -0.0014221000000000, -0.0012182000000000 ] - [ 0.0007432700000000, -0.0021230800000000, 0.0004711900000000 ] - [ -0.0005918200000000, 0.0006533600000000, -0.0010500000000000 ] - [ -0.0127533600000000, 0.0193325000000000, -0.0086986500000000 ] - [ -0.0003314900000000, 0.0006840100000000, -0.0011363200000000 ] - [ 0.0005759400000000, -0.0006672700000000, -0.0015051500000000 ] - [ -0.0003500500000000, -0.0003558700000000, 0.0001866100000000 ] - [ 0.0003127300000000, -0.0008183900000000, 0.0005932400000000 ] - [ -0.0008638000000000, 0.0001396300000000, 0.0005922100000000 ] - [ -0.0001298700000000, 0.0004885800000000, 0.0001801600000000 ] - [ 0.0005502500000000, 0.0006772300000000, 0.0005925200000000 ] - [ 0.0004816000000000, -0.0001225600000000, 0.0001833900000000 ] - [ -0.0003527600000000, -0.0004345100000000, 0.0001543800000000 ] - [ 0.0004254000000000, -0.0020257400000000, 0.0008504100000000 ] - [ -0.0011902200000000, 0.0000087600000000, 0.0007639700000000 ] - [ -0.0001053800000000, 0.0005460300000000, 0.0001668800000000 ] - [ 0.0005293400000000, 0.0006737500000000, 0.0002864400000000 ] - [ 0.0005366200000000, -0.0001339700000000, 0.0001581700000000 ] - [ 0.0010622400000000, 0.0017402100000000, -0.0012153900000000 ] - [ -0.0000927900000000, 0.0000025200000000, 0.0009924000000000 ] - [ -0.0000018100000000, 0.0000019800000000, 0.0009963300000000 ] - [ 0.0004493700000000, 0.0007174700000000, 0.0003808100000000 ] - [ -0.0004757800000000, -0.0016553900000000, -0.0012051400000000 ] - [ -0.0008151300000000, 0.0002767500000000, 0.0003484100000000 ] - [ 0.0259820700000000, -0.0333425100000000, 0.0188715700000000 ] - [ -0.0009532400000000, 0.0011140000000000, 0.0012180300000000 ] - [ 0.0001563400000000, -0.0005765000000000, -0.0002884800000000 ] - [ 0.0013834100000000, 0.0011206100000000, -0.0025530200000000 ] - [ -0.0002073800000000, 0.0002306800000000, -0.0001326100000000 ] - [ -0.0000233500000000, -0.0000908300000000, -0.0000475300000000 ] - [ 0.0004225200000000, 0.0002678500000000, -0.0002851100000000 ] - [ -0.0003475000000000, 0.0001214500000000, -0.0001712700000000 ] - [ -0.0014300600000000, -0.0013500900000000, 0.0017600400000000 ] - [ -0.0007337200000000, 0.0020692200000000, 0.0011865100000000 ] - [ -0.0007036700000000, 0.0018398500000000, 0.0005034700000000 ] - [ -0.0016970000000000, 0.0082303000000000, -0.0010483900000000 ] - [ -0.0071099100000000, 0.0026692500000000, -0.0006422700000000 ] - [ -0.0004949000000000, -0.0003840400000000, -0.0001452800000000 ] - [ 0.0001716000000000, 0.0000921300000000, -0.0002574300000000 ] - [ 0.0001703400000000, 0.0002199900000000, 0.0000586200000000 ] - [ 0.0001062100000000, -0.0002607500000000, 0.0000582300000000 ] - [ -0.0002789400000000, 0.0000366900000000, 0.0000599100000000 ] - [ -0.0001762900000000, 0.0002537700000000, -0.0005104200000000 ] - [ -0.0000206800000000, -0.0001959600000000, -0.0002038100000000 ] - [ 0.0001519500000000, -0.0002870000000000, -0.0001486300000000 ] - [ 0.0003476500000000, -0.0000008800000000, -0.0002438200000000 ] - [ -0.0001266800000000, 0.0001686900000000, -0.0002721100000000 ] - [ -0.0000838800000000, -0.0001965400000000, -0.0002727300000000 ] - [ 0.0001731900000000, 0.0002739700000000, -0.0001481400000000 ] - [ -0.0003251000000000, 0.0000134300000000, -0.0001490900000000 ] - [ 0.0003181500000000, 0.0000332400000000, -0.0005243800000000 ] - [ -0.0001227200000000, -0.0003006100000000, -0.0005284400000000 ] - [ -0.0001716800000000, 0.0003012500000000, -0.0002423500000000 ] - [ -0.0001551300000000, 0.0001160900000000, -0.0002005400000000 ] - [ 0.0001766900000000, 0.0000737500000000, -0.0001977000000000 ] - [ -0.0001728600000000, -0.0002994800000000, -0.0002443200000000 ] - [ 0.0002101300000000, 0.0000264800000000, -0.0002701600000000 ] - [ 0.0001793500000000, 0.0002422800000000, 0.0000942200000000 ] - [ 0.0001240200000000, -0.0002644200000000, 0.0001308300000000 ] - [ -0.0003152300000000, 0.0000553100000000, 0.0000985700000000 ] - [ -0.0001701300000000, 0.0002543700000000, -0.0004752900000000 ] - [ -0.0000255100000000, -0.0001844200000000, -0.0002603300000000 ] - [ 0.0010082700000000, -0.0005305900000000, 0.0001881000000000 ] - [ 0.0003476500000000, 0.0000104300000000, -0.0002645100000000 ] - [ -0.0001514600000000, 0.0001818900000000, -0.0000536700000000 ] - [ 0.0000618800000000, -0.0001160100000000, 0.0000951700000000 ] - [ -0.0000451300000000, 0.0006726500000000, -0.0005158200000000 ] - [ -0.0036764400000000, 0.0006153800000000, -0.0023496800000000 ] - [ 0.0003168800000000, 0.0000214700000000, -0.0004746000000000 ] - [ -0.0001450800000000, -0.0002804700000000, -0.0004839400000000 ] - [ -0.0002769000000000, 0.0004097700000000, -0.0003902600000000 ] - [ -0.0001561600000000, 0.0001290900000000, -0.0002606300000000 ] - [ 0.0001765700000000, 0.0000760500000000, -0.0002472900000000 ] - [ -0.0001336200000000, -0.0002438200000000, -0.0002462900000000 ] - [ 0.0001499600000000, 0.0001282900000000, 0.0000411400000000 ]- atom: 31 displacement: [ 0.0049999999787900, -0.0086602540500900, 0.0000000000000000 ] forces: - [ 0.0000104000000000, -0.0000838300000000, 0.0015475600000000 ] - [ -0.0001879800000000, -0.0006604400000000, 0.0020421200000000 ] - [ 0.0000001000000000, 0.0000016300000000, -0.0003363900000000 ] - [ -0.0000038200000000, 0.0000081000000000, -0.0003206000000000 ] - [ -0.0002690000000000, 0.0000909100000000, -0.0003402700000000 ] - [ 0.0000029900000000, -0.0000048200000000, -0.0021089200000000 ] - [ -0.0011227800000000, 0.0003476200000000, 0.0007623900000000 ] - [ -0.0002708100000000, 0.0008245700000000, -0.0000162100000000 ] - [ -0.0007623100000000, -0.0004275000000000, 0.0015219900000000 ] - [ 0.0129621800000000, -0.0188392000000000, 0.0089897700000000 ] - [ 0.0012399900000000, 0.0003665400000000, 0.0016145500000000 ] - [ 0.0008090000000000, 0.0003833300000000, 0.0010564600000000 ] - [ -0.0005554000000000, -0.0006836100000000, -0.0005943900000000 ] - [ 0.0001347900000000, -0.0004869800000000, -0.0001897800000000 ] - [ -0.0004893000000000, 0.0001256600000000, -0.0001894800000000 ] - [ -0.0003186400000000, 0.0008190000000000, -0.0005889000000000 ] - [ 0.0003537400000000, 0.0003602500000000, -0.0001897100000000 ] - [ 0.0008738800000000, -0.0001430600000000, -0.0005905800000000 ] - [ -0.0005356100000000, -0.0006250700000000, -0.0006021700000000 ] - [ 0.0000324300000000, 0.0007091800000000, -0.0003990100000000 ] - [ -0.0001890100000000, 0.0002634900000000, -0.0003113400000000 ] - [ -0.0003702300000000, 0.0007541700000000, -0.0006138200000000 ] - [ 0.0003859400000000, 0.0003755900000000, 0.0001680000000000 ] - [ 0.0008258400000000, -0.0001054400000000, -0.0006054700000000 ] - [ -0.0011154200000000, -0.0017259800000000, 0.0011950000000000 ] - [ 0.0000919700000000, -0.0000036700000000, -0.0010341200000000 ] - [ 0.0000028400000000, -0.0000021000000000, -0.0009621600000000 ] - [ -0.0000984200000000, -0.0002069700000000, -0.0000003200000000 ] - [ 0.0007177400000000, 0.0011246200000000, 0.0015666700000000 ] - [ 0.0001879200000000, -0.0002258600000000, 0.0000331500000000 ] - [ -0.0266118900000000, 0.0346091800000000, -0.0200772400000000 ] - [ 0.0007085200000000, -0.0013147200000000, -0.0013301200000000 ] - [ 0.0001353700000000, 0.0005647400000000, 0.0005786800000000 ] - [ -0.0007928800000000, -0.0011367900000000, 0.0022011400000000 ] - [ -0.0000972000000000, -0.0001396300000000, 0.0001889300000000 ] - [ 0.0000949800000000, -0.0002194600000000, 0.0001033800000000 ] - [ -0.0005553700000000, -0.0000046900000000, 0.0005744200000000 ] - [ 0.0001882400000000, -0.0003672700000000, 0.0004602200000000 ] - [ 0.0015692700000000, 0.0010989200000000, -0.0021512600000000 ] - [ 0.0004362900000000, -0.0020684200000000, -0.0015883000000000 ] - [ 0.0004176000000000, -0.0012705100000000, -0.0008395300000000 ] - [ 0.0016447200000000, -0.0081263500000000, 0.0009475500000000 ] - [ 0.0075824400000000, -0.0027903100000000, 0.0005311100000000 ] - [ 0.0001579000000000, -0.0001310900000000, -0.0002106700000000 ] - [ 0.0000579700000000, 0.0001305300000000, 0.0003216600000000 ] - [ 0.0001735700000000, 0.0002993200000000, 0.0002443700000000 ] - [ 0.0001709900000000, -0.0002999200000000, 0.0002421400000000 ] - [ -0.0003466000000000, 0.0000019200000000, 0.0002427100000000 ] - [ 0.0003221900000000, -0.0000103100000000, 0.0001445400000000 ] - [ -0.0002120900000000, -0.0000250800000000, 0.0002657900000000 ] - [ 0.0001341100000000, 0.0002874500000000, 0.0005182100000000 ] - [ 0.0002781800000000, -0.0000378400000000, -0.0000597100000000 ] - [ -0.0001799200000000, -0.0000792100000000, 0.0002114100000000 ] - [ 0.0001581000000000, -0.0001154600000000, 0.0002120000000000 ] - [ -0.0003142800000000, -0.0000268300000000, 0.0005177800000000 ] - [ 0.0001811300000000, -0.0002587300000000, 0.0005168900000000 ] - [ -0.0001784200000000, -0.0002814300000000, 0.0001564700000000 ] - [ -0.0001629700000000, 0.0003026500000000, 0.0001610000000000 ] - [ -0.0001058700000000, 0.0002583500000000, -0.0000592000000000 ] - [ 0.0000834400000000, 0.0001966200000000, 0.0002655900000000 ] - [ 0.0001290700000000, -0.0001662100000000, 0.0002629200000000 ] - [ -0.0001706800000000, -0.0002200400000000, -0.0000595300000000 ] - [ 0.0000208300000000, 0.0001957500000000, 0.0002121500000000 ] - [ 0.0001606300000000, 0.0002740800000000, 0.0002611200000000 ] - [ 0.0001527300000000, -0.0002892400000000, 0.0002232300000000 ] - [ -0.0003053000000000, -0.0000179500000000, 0.0002563800000000 ] - [ 0.0003312400000000, -0.0000087100000000, 0.0001879000000000 ] - [ -0.0002050200000000, -0.0000356300000000, 0.0002014000000000 ] - [ -0.0007145900000000, 0.0005195800000000, 0.0002006500000000 ] - [ 0.0002792700000000, -0.0000622800000000, -0.0001158900000000 ] - [ -0.0001644600000000, -0.0000928800000000, 0.0001808700000000 ] - [ 0.0000120100000000, -0.0002026200000000, 0.0000234600000000 ] - [ -0.0000935800000000, -0.0004190600000000, 0.0008972000000000 ] - [ 0.0035319500000000, -0.0008531700000000, 0.0027464600000000 ] - [ -0.0001859000000000, -0.0002848800000000, 0.0001869600000000 ] - [ -0.0001492000000000, 0.0002964300000000, 0.0001961100000000 ] - [ 0.0000098100000000, 0.0001540700000000, 0.0000105700000000 ] - [ 0.0000830500000000, 0.0001805200000000, 0.0002029500000000 ] - [ 0.0001292600000000, -0.0001664600000000, 0.0001897100000000 ] - [ -0.0002195700000000, -0.0002708400000000, -0.0001356600000000 ] - [ 0.0000878900000000, 0.0000938100000000, 0.0000770700000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000706300000000, -0.0000461900000000, 0.0012987400000000 ] - [ -0.0000357400000000, -0.0002246100000000, 0.0023836100000000 ] - [ 0.0000000500000000, 0.0000022900000000, -0.0004581100000000 ] - [ -0.0000058500000000, 0.0000062400000000, -0.0004331100000000 ] - [ 0.0000902200000000, -0.0003582000000000, -0.0005014300000000 ] - [ 0.0000042000000000, -0.0000046500000000, -0.0022309700000000 ] - [ 0.0008644700000000, -0.0008684700000000, 0.0019160600000000 ] - [ -0.0003040400000000, -0.0005948100000000, -0.0009684400000000 ] - [ -0.0014318100000000, -0.0000668800000000, 0.0003521400000000 ] - [ 0.0048358800000000, -0.0047671600000000, 0.0161208700000000 ] - [ 0.0005817700000000, 0.0014410200000000, 0.0001931500000000 ] - [ 0.0007577600000000, -0.0008668300000000, 0.0016179100000000 ] - [ -0.0005892200000000, -0.0007356700000000, -0.0007384300000000 ] - [ 0.0001019600000000, -0.0004277800000000, -0.0003321600000000 ] - [ -0.0004208800000000, 0.0001243300000000, -0.0003311600000000 ] - [ -0.0003497400000000, 0.0008800000000000, -0.0007373200000000 ] - [ 0.0003178200000000, 0.0003024100000000, -0.0003318000000000 ] - [ 0.0009422200000000, -0.0001451000000000, -0.0007384400000000 ] - [ -0.0005949100000000, -0.0007135500000000, -0.0007686000000000 ] - [ 0.0004774300000000, 0.0009137600000000, -0.0004939000000000 ] - [ -0.0006718100000000, 0.0005923900000000, -0.0002992000000000 ] - [ -0.0004033200000000, 0.0007761200000000, -0.0007574800000000 ] - [ 0.0003742600000000, -0.0001064300000000, 0.0002009900000000 ] - [ 0.0008734900000000, -0.0001030200000000, -0.0007524100000000 ] - [ 0.0024719500000000, -0.0000503500000000, 0.0053268200000000 ] - [ 0.0000490100000000, 0.0000115300000000, -0.0013959200000000 ] - [ 0.0000041800000000, -0.0000035100000000, -0.0013208000000000 ] - [ -0.0000557900000000, -0.0001318500000000, -0.0000436500000000 ] - [ 0.0052512300000000, -0.0014173400000000, 0.0065671600000000 ] - [ -0.0000663900000000, 0.0000107600000000, -0.0000298400000000 ] - [ -0.0177104800000000, 0.0126253100000000, -0.0330480200000000 ] - [ 0.0004230900000000, -0.0007098700000000, -0.0012201800000000 ] - [ 0.0002775500000000, 0.0004077900000000, 0.0007407800000000 ] - [ 0.0003487300000000, -0.0045154500000000, 0.0050909700000000 ] - [ -0.0000752400000000, -0.0001286600000000, 0.0002464800000000 ] - [ 0.0002513100000000, -0.0002164100000000, 0.0003023800000000 ] - [ -0.0004956800000000, -0.0002093200000000, 0.0007414400000000 ] - [ 0.0002531900000000, -0.0002901600000000, 0.0006020300000000 ] - [ 0.0014509500000000, 0.0014445600000000, -0.0025832200000000 ] - [ -0.0000354400000000, -0.0023064900000000, -0.0025827300000000 ] - [ -0.0005154700000000, 0.0009686400000000, 0.0003848400000000 ] - [ -0.0010867700000000, 0.0001805900000000, -0.0022778100000000 ] - [ 0.0004950700000000, 0.0006465400000000, -0.0022970400000000 ] - [ 0.0001092300000000, -0.0001848800000000, -0.0002619000000000 ] - [ 0.0000607200000000, 0.0001401300000000, 0.0002845300000000 ] - [ 0.0001736900000000, 0.0003133600000000, 0.0002766800000000 ] - [ 0.0001841600000000, -0.0003076100000000, 0.0002752000000000 ] - [ -0.0003596800000000, -0.0000057900000000, 0.0002757100000000 ] - [ 0.0004247000000000, -0.0000602700000000, 0.0002719800000000 ] - [ -0.0002465600000000, 0.0000055000000000, 0.0003598500000000 ] - [ 0.0001306500000000, 0.0003879100000000, 0.0006352000000000 ] - [ 0.0002670000000000, -0.0000444000000000, -0.0000269500000000 ] - [ -0.0001893500000000, -0.0001228300000000, 0.0002966500000000 ] - [ 0.0002007000000000, -0.0001014800000000, 0.0002976200000000 ] - [ -0.0004003200000000, -0.0000803100000000, 0.0006356700000000 ] - [ 0.0002698200000000, -0.0003053100000000, 0.0006336800000000 ] - [ -0.0002716900000000, -0.0003443600000000, 0.0002801800000000 ] - [ -0.0001633000000000, 0.0003967400000000, 0.0002711600000000 ] - [ -0.0000944400000000, 0.0002507000000000, -0.0000267200000000 ] - [ 0.0001292300000000, 0.0002094900000000, 0.0003625100000000 ] - [ 0.0001188400000000, -0.0002132300000000, 0.0003576800000000 ] - [ -0.0001702800000000, -0.0002070700000000, -0.0000271500000000 ] - [ -0.0000124400000000, 0.0002252400000000, 0.0002975900000000 ] - [ 0.0001629400000000, 0.0002686000000000, 0.0002687800000000 ] - [ 0.0001842400000000, -0.0002633300000000, 0.0002858500000000 ] - [ -0.0004396900000000, -0.0000049600000000, 0.0003182300000000 ] - [ 0.0004268800000000, -0.0000577200000000, 0.0003115600000000 ] - [ -0.0002418900000000, -0.0000074200000000, 0.0002919400000000 ] - [ -0.0000301000000000, 0.0009031300000000, 0.0005999800000000 ] - [ 0.0003677400000000, -0.0000976600000000, -0.0000981300000000 ] - [ -0.0009053400000000, -0.0006231700000000, 0.0014807600000000 ] - [ -0.0000240500000000, -0.0002266800000000, -0.0001133700000000 ] - [ -0.0000747900000000, -0.0003513100000000, 0.0005998000000000 ] - [ 0.0039095400000000, -0.0007487700000000, 0.0031017400000000 ] - [ -0.0002810500000000, -0.0003418000000000, 0.0003113800000000 ] - [ -0.0001497500000000, 0.0004049500000000, 0.0003208300000000 ] - [ 0.0000388300000000, 0.0001084800000000, 0.0000547700000000 ] - [ 0.0001336000000000, 0.0001880500000000, 0.0002901800000000 ] - [ 0.0001226700000000, -0.0002125600000000, 0.0002657500000000 ] - [ -0.0002211600000000, -0.0002759400000000, -0.0001237600000000 ] - [ 0.0001408500000000, 0.0000610600000000, -0.0000496800000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000707700000000, 0.0000468500000000, 0.0022466100000000 ] - [ 0.0000311600000000, 0.0002206300000000, -0.0001187000000000 ] - [ 0.0000004300000000, -0.0000012600000000, 0.0004456500000000 ] - [ 0.0000058600000000, -0.0000075100000000, 0.0004492800000000 ] - [ -0.0000886300000000, 0.0003606300000000, -0.0017719300000000 ] - [ -0.0000052600000000, 0.0000036700000000, -0.0013114400000000 ] - [ -0.0017778500000000, -0.0002025200000000, -0.0023684800000000 ] - [ 0.0007855100000000, -0.0007118800000000, 0.0014138700000000 ] - [ 0.0000649500000000, 0.0003004300000000, 0.0001010900000000 ] - [ -0.0049663800000000, 0.0057070300000000, -0.0161583300000000 ] - [ 0.0003103000000000, -0.0003764400000000, 0.0002581000000000 ] - [ 0.0006404700000000, 0.0005841900000000, -0.0020678400000000 ] - [ -0.0003155700000000, -0.0003029400000000, 0.0003347500000000 ] - [ 0.0003463300000000, -0.0008792400000000, 0.0007384800000000 ] - [ -0.0009355000000000, 0.0001410200000000, 0.0007376000000000 ] - [ -0.0000983300000000, 0.0004263600000000, 0.0003324100000000 ] - [ 0.0005876900000000, 0.0007375400000000, 0.0007383800000000 ] - [ 0.0004125800000000, -0.0001204300000000, 0.0003349900000000 ] - [ -0.0002921400000000, -0.0003448800000000, 0.0003241800000000 ] - [ -0.0000258000000000, -0.0022446200000000, 0.0009484200000000 ] - [ -0.0007009000000000, -0.0003268000000000, 0.0007532400000000 ] - [ -0.0000711600000000, 0.0005243400000000, 0.0003132900000000 ] - [ 0.0005404100000000, 0.0011628600000000, 0.0002501600000000 ] - [ 0.0004879200000000, -0.0001365400000000, 0.0003084100000000 ] - [ -0.0026414300000000, 0.0000494600000000, -0.0054252700000000 ] - [ -0.0000498600000000, -0.0000120200000000, 0.0013639900000000 ] - [ -0.0000032600000000, 0.0000037100000000, 0.0013646600000000 ] - [ 0.0004085100000000, 0.0006452000000000, 0.0004266300000000 ] - [ -0.0048530200000000, 0.0008535500000000, -0.0060456600000000 ] - [ -0.0005618800000000, 0.0000411800000000, 0.0004103700000000 ] - [ 0.0176523900000000, -0.0119256000000000, 0.0321971600000000 ] - [ -0.0006592800000000, 0.0004842500000000, 0.0011008600000000 ] - [ 0.0000180100000000, -0.0004293000000000, -0.0004547800000000 ] - [ 0.0002465100000000, 0.0043708600000000, -0.0053407900000000 ] - [ -0.0002293100000000, 0.0002205500000000, -0.0001904800000000 ] - [ -0.0001801900000000, -0.0000950400000000, -0.0002465600000000 ] - [ 0.0003690000000000, 0.0004713800000000, -0.0004559700000000 ] - [ -0.0004153800000000, 0.0000459000000000, -0.0003171000000000 ] - [ -0.0013221100000000, -0.0017051500000000, 0.0022058600000000 ] - [ -0.0002476400000000, 0.0023276400000000, 0.0022049000000000 ] - [ 0.0002265900000000, -0.0004021900000000, -0.0007239800000000 ] - [ 0.0009962800000000, 0.0001719900000000, 0.0021415400000000 ] - [ -0.0002182700000000, -0.0007131400000000, 0.0021553900000000 ] - [ -0.0004498800000000, -0.0003329300000000, -0.0000942100000000 ] - [ 0.0001724000000000, 0.0000789900000000, -0.0002285100000000 ] - [ 0.0001702800000000, 0.0002062500000000, 0.0000256600000000 ] - [ 0.0000935700000000, -0.0002526600000000, 0.0000247100000000 ] - [ -0.0002652000000000, 0.0000445600000000, 0.0000254900000000 ] - [ -0.0002809600000000, 0.0003055000000000, -0.0006405400000000 ] - [ 0.0000134200000000, -0.0002266300000000, -0.0002993100000000 ] - [ 0.0001560100000000, -0.0003911900000000, -0.0002716500000000 ] - [ 0.0003595800000000, 0.0000058000000000, -0.0002773600000000 ] - [ -0.0001180000000000, 0.0002147800000000, -0.0003611300000000 ] - [ -0.0001286000000000, -0.0002102700000000, -0.0003617500000000 ] - [ 0.0002614300000000, 0.0003294000000000, -0.0002711500000000 ] - [ -0.0004173100000000, 0.0000613200000000, -0.0002715500000000 ] - [ 0.0004137700000000, 0.0000972900000000, -0.0006506900000000 ] - [ -0.0001226400000000, -0.0003972500000000, -0.0006410900000000 ] - [ -0.0001843400000000, 0.0003084400000000, -0.0002767200000000 ] - [ -0.0002014800000000, 0.0001027100000000, -0.0002997700000000 ] - [ 0.0001877600000000, 0.0001212100000000, -0.0002944300000000 ] - [ -0.0001735100000000, -0.0003131000000000, -0.0002778800000000 ] - [ 0.0002455300000000, -0.0000049800000000, -0.0003601200000000 ] - [ 0.0001768800000000, 0.0002487400000000, 0.0000857700000000 ] - [ 0.0000922100000000, -0.0002904300000000, 0.0000661800000000 ] - [ -0.0001786600000000, 0.0000419500000000, 0.0000345800000000 ] - [ -0.0002676000000000, 0.0003043300000000, -0.0006011600000000 ] - [ 0.0000108700000000, -0.0002121100000000, -0.0003523200000000 ] - [ 0.0003119600000000, -0.0009211000000000, -0.0002174400000000 ] - [ 0.0002581900000000, 0.0000470300000000, -0.0002841400000000 ] - [ 0.0006177800000000, 0.0007280000000000, -0.0013986800000000 ] - [ 0.0000980700000000, -0.0000914300000000, 0.0002334400000000 ] - [ -0.0000660300000000, 0.0006086500000000, -0.0002180900000000 ] - [ -0.0040891500000000, 0.0005128700000000, -0.0027350400000000 ] - [ 0.0004142500000000, 0.0000792000000000, -0.0006011300000000 ] - [ -0.0001448600000000, -0.0003912700000000, -0.0006109700000000 ] - [ -0.0003083200000000, 0.0004579000000000, -0.0004375100000000 ] - [ -0.0002064400000000, 0.0001223200000000, -0.0003491000000000 ] - [ 0.0001825800000000, 0.0001216600000000, -0.0003241600000000 ] - [ -0.0001310800000000, -0.0002384600000000, -0.0002597300000000 ] - [ 0.0000965500000000, 0.0001611900000000, 0.0001685500000000 ]- atom: 32 displacement: [ 0.0100000000000000, -0.0000000000211089, 0.0000000000000000 ] forces: - [ -0.0000451400000000, -0.0000288600000000, 0.0018775000000000 ] - [ 0.0011399600000000, -0.0003585500000000, 0.0009823600000000 ] - [ -0.0000005800000000, 0.0000008900000000, 0.0001248100000000 ] - [ 0.0000193500000000, 0.0000112000000000, 0.0001362500000000 ] - [ 0.0007396500000000, -0.0008135600000000, 0.0002166700000000 ] - [ 0.0000022100000000, 0.0000001700000000, -0.0016432500000000 ] - [ 0.0345173900000000, -0.0022472900000000, -0.0275593200000000 ] - [ 0.0020487700000000, -0.0013593200000000, -0.0001393100000000 ] - [ -0.0006709900000000, -0.0008614000000000, -0.0008048300000000 ] - [ 0.0011569000000000, 0.0002757900000000, -0.0021031900000000 ] - [ -0.0003534700000000, 0.0011919300000000, 0.0017269200000000 ] - [ 0.0096153500000000, 0.0020245800000000, -0.0000178700000000 ] - [ -0.0004309900000000, -0.0004889400000000, -0.0000640700000000 ] - [ 0.0002816300000000, -0.0007467400000000, 0.0003695100000000 ] - [ -0.0007757000000000, 0.0001313300000000, 0.0003605600000000 ] - [ -0.0002127400000000, 0.0006078200000000, -0.0000622000000000 ] - [ 0.0005009000000000, 0.0006063600000000, 0.0003616200000000 ] - [ 0.0006329300000000, -0.0001256600000000, -0.0000545900000000 ] - [ -0.0004237400000000, -0.0004838900000000, -0.0001002500000000 ] - [ 0.0002442500000000, -0.0006896000000000, 0.0002640100000000 ] - [ -0.0008903800000000, 0.0003134600000000, 0.0005973500000000 ] - [ -0.0002076700000000, 0.0005853400000000, -0.0000770700000000 ] - [ 0.0001927300000000, 0.0004969800000000, 0.0004011800000000 ] - [ 0.0006254900000000, -0.0001320500000000, -0.0000804600000000 ] - [ -0.0000687600000000, -0.0005030600000000, 0.0001888300000000 ] - [ -0.0000561400000000, -0.0000358300000000, 0.0003278400000000 ] - [ 0.0000024200000000, 0.0000004200000000, 0.0004001400000000 ] - [ 0.0031463900000000, 0.0016610800000000, -0.0020005500000000 ] - [ 0.0003164000000000, -0.0008931300000000, -0.0000548500000000 ] - [ 0.0000413400000000, 0.0008992300000000, 0.0044188800000000 ] - [ 0.0005855000000000, -0.0005538200000000, 0.0003532200000000 ] - [ -0.0652437800000000, -0.0096319600000000, 0.0270832000000000 ] - [ 0.0001706900000000, -0.0000138400000000, 0.0000694000000000 ] - [ 0.0009637300000000, -0.0007471100000000, -0.0007547600000000 ] - [ -0.0002312600000000, 0.0002246800000000, -0.0002383400000000 ] - [ -0.0003767700000000, -0.0001518400000000, 0.0001881100000000 ] - [ 0.0001159900000000, 0.0001305100000000, -0.0000455500000000 ] - [ -0.0001739800000000, -0.0000992700000000, 0.0000755900000000 ] - [ 0.0061593600000000, 0.0067474300000000, 0.0002194600000000 ] - [ 0.0044088200000000, 0.0045446600000000, 0.0003313300000000 ] - [ -0.0004941600000000, 0.0015336500000000, -0.0013075500000000 ] - [ 0.0028396200000000, -0.0028396000000000, -0.0010030800000000 ] - [ 0.0005027600000000, 0.0014752200000000, -0.0001748000000000 ] - [ -0.0011524300000000, 0.0004360100000000, 0.0003089100000000 ] - [ 0.0001892400000000, -0.0000637800000000, -0.0001621000000000 ] - [ 0.0001768200000000, 0.0002520100000000, 0.0001142600000000 ] - [ 0.0001268000000000, -0.0002825300000000, 0.0001096100000000 ] - [ -0.0003158300000000, 0.0000270800000000, 0.0001189000000000 ] - [ 0.0000005400000000, 0.0001634200000000, -0.0002960600000000 ] - [ -0.0000777100000000, -0.0001424500000000, -0.0000620400000000 ] - [ 0.0001421000000000, -0.0001190700000000, 0.0000482500000000 ] - [ 0.0003407300000000, -0.0000114600000000, -0.0001917000000000 ] - [ -0.0001353300000000, 0.0000938200000000, -0.0001308800000000 ] - [ -0.0000119900000000, -0.0001759300000000, -0.0001316300000000 ] - [ 0.0000306400000000, 0.0001823200000000, 0.0000497400000000 ] - [ -0.0001805800000000, -0.0000543500000000, 0.0000405600000000 ] - [ 0.0001565300000000, -0.0000683800000000, -0.0003081300000000 ] - [ -0.0001316800000000, -0.0000913700000000, -0.0002916000000000 ] - [ -0.0001519800000000, 0.0003029200000000, -0.0001812700000000 ] - [ -0.0000770000000000, 0.0001465800000000, -0.0000531900000000 ] - [ 0.0001563500000000, 0.0000051800000000, -0.0000613400000000 ] - [ -0.0001791400000000, -0.0002835700000000, -0.0001881600000000 ] - [ 0.0001510000000000, 0.0000779600000000, -0.0001246700000000 ] - [ 0.0001735500000000, 0.0002263600000000, 0.0001176200000000 ] - [ 0.0001394500000000, -0.0002736000000000, 0.0001477400000000 ] - [ -0.0002979100000000, 0.0000226700000000, 0.0001438200000000 ] - [ -0.0000160900000000, 0.0001729700000000, -0.0002659900000000 ] - [ -0.0000800000000000, -0.0001392600000000, -0.0001113300000000 ] - [ 0.0001415400000000, 0.0000442400000000, 0.0002776000000000 ] - [ 0.0003502700000000, -0.0000187800000000, -0.0002376600000000 ] - [ -0.0001350200000000, 0.0000529000000000, 0.0000040700000000 ] - [ 0.0000452300000000, -0.0001539600000000, 0.0000176900000000 ] - [ 0.0000559700000000, 0.0001215400000000, -0.0000145200000000 ] - [ -0.0001107600000000, -0.0001054700000000, 0.0002163000000000 ] - [ 0.0001504000000000, -0.0000723400000000, -0.0002621300000000 ] - [ -0.0001375700000000, -0.0000923700000000, -0.0002592100000000 ] - [ -0.0001402500000000, 0.0002572100000000, -0.0002125700000000 ] - [ -0.0000772200000000, 0.0001295100000000, -0.0001199500000000 ] - [ 0.0001675400000000, -0.0000008000000000, -0.0001220100000000 ] - [ -0.0001240800000000, -0.0002390100000000, -0.0002226900000000 ] - [ 0.0005235800000000, 0.0000163700000000, -0.0004931000000000 ]- atom: 32 displacement: [ -0.0100000000000000, 0.0000000000211089, 0.0000000000000000 ] forces: - [ 0.0000452200000000, 0.0000304200000000, 0.0016618500000000 ] - [ -0.0010568100000000, 0.0003307700000000, 0.0012793400000000 ] - [ 0.0000009000000000, 0.0000001200000000, -0.0001322700000000 ] - [ -0.0000189300000000, -0.0000132200000000, -0.0001238100000000 ] - [ -0.0007372000000000, 0.0008214500000000, -0.0024946500000000 ] - [ -0.0000022100000000, -0.0000004400000000, -0.0018970000000000 ] - [ -0.0366448300000000, 0.0010687400000000, 0.0284285800000000 ] - [ -0.0015081900000000, 0.0000342200000000, 0.0005846000000000 ] - [ -0.0007404300000000, 0.0011192400000000, 0.0012924000000000 ] - [ -0.0016628600000000, 0.0010938500000000, 0.0016319500000000 ] - [ 0.0012516000000000, -0.0000921700000000, -0.0012630200000000 ] - [ -0.0082363500000000, -0.0023410800000000, -0.0005422500000000 ] - [ -0.0004893400000000, -0.0005923300000000, -0.0003584800000000 ] - [ 0.0001971800000000, -0.0005969300000000, 0.0000570900000000 ] - [ -0.0006181700000000, 0.0001283400000000, 0.0000590300000000 ] - [ -0.0002653700000000, 0.0007337700000000, -0.0003598200000000 ] - [ 0.0004189600000000, 0.0004720000000000, 0.0000600300000000 ] - [ 0.0007651200000000, -0.0001340600000000, -0.0003651300000000 ] - [ -0.0004801200000000, -0.0006134500000000, -0.0003612900000000 ] - [ 0.0002280100000000, -0.0006560800000000, 0.0002012100000000 ] - [ -0.0005126100000000, -0.0000472200000000, -0.0001320000000000 ] - [ -0.0002928600000000, 0.0007435300000000, -0.0003810200000000 ] - [ 0.0007310000000000, 0.0005913800000000, 0.0000693700000000 ] - [ 0.0007739000000000, -0.0001007400000000, -0.0003806200000000 ] - [ 0.0000753400000000, 0.0004876400000000, -0.0001840900000000 ] - [ 0.0000527300000000, 0.0000369900000000, -0.0003684600000000 ] - [ -0.0000003900000000, -0.0000003000000000, -0.0003597000000000 ] - [ -0.0028106300000000, -0.0011336100000000, 0.0023968100000000 ] - [ -0.0000305300000000, 0.0002886500000000, 0.0004337900000000 ] - [ -0.0006687400000000, -0.0008276900000000, -0.0039720500000000 ] - [ -0.0004149900000000, 0.0007874200000000, -0.0007327000000000 ] - [ 0.0662638300000000, 0.0094802000000000, -0.0285050500000000 ] - [ 0.0001191500000000, -0.0000271900000000, 0.0001897500000000 ] - [ -0.0003222100000000, 0.0007154500000000, 0.0004014600000000 ] - [ -0.0000576100000000, -0.0001247500000000, 0.0002622700000000 ] - [ 0.0004265600000000, -0.0001580600000000, -0.0001806800000000 ] - [ -0.0002437500000000, 0.0001338200000000, 0.0003222600000000 ] - [ -0.0000038900000000, -0.0001322600000000, 0.0001877300000000 ] - [ -0.0059204700000000, -0.0068620500000000, -0.0006008800000000 ] - [ -0.0047712100000000, -0.0045827400000000, -0.0007060100000000 ] - [ 0.0002091000000000, -0.0009652600000000, 0.0009576800000000 ] - [ -0.0030427900000000, 0.0032347000000000, 0.0009305300000000 ] - [ -0.0001941000000000, -0.0016138600000000, 0.0000706000000000 ] - [ 0.0007793700000000, -0.0010086500000000, -0.0006813800000000 ] - [ 0.0000591600000000, 0.0002719300000000, 0.0001836800000000 ] - [ 0.0001885900000000, 0.0002887400000000, 0.0001851200000000 ] - [ 0.0001554900000000, -0.0003066900000000, 0.0001851500000000 ] - [ -0.0003438500000000, 0.0000178500000000, 0.0001848600000000 ] - [ 0.0001632300000000, 0.0000600600000000, -0.0000500600000000 ] - [ -0.0001642700000000, -0.0000636400000000, 0.0001506400000000 ] - [ 0.0001391500000000, 0.0001008400000000, 0.0003075700000000 ] - [ 0.0003153500000000, -0.0000309500000000, -0.0001142200000000 ] - [ -0.0001604100000000, 0.0000040800000000, 0.0000508000000000 ] - [ 0.0000734500000000, -0.0001404500000000, 0.0000488200000000 ] - [ -0.0001555800000000, 0.0000698700000000, 0.0003078400000000 ] - [ 0.0000175900000000, -0.0001710100000000, 0.0003076600000000 ] - [ -0.0000338000000000, -0.0001834600000000, -0.0000473600000000 ] - [ -0.0001485800000000, 0.0001112300000000, -0.0000630600000000 ] - [ -0.0001327500000000, 0.0002886000000000, -0.0001160700000000 ] - [ 0.0000192100000000, 0.0001688300000000, 0.0001422800000000 ] - [ 0.0001384100000000, -0.0001081700000000, 0.0001476800000000 ] - [ -0.0001877200000000, -0.0002614700000000, -0.0001160400000000 ] - [ 0.0000850200000000, 0.0001343200000000, 0.0000479300000000 ] - [ 0.0001818200000000, 0.0003046700000000, 0.0002308200000000 ] - [ 0.0001443300000000, -0.0003010100000000, 0.0002055500000000 ] - [ -0.0003425500000000, 0.0000215600000000, 0.0002039900000000 ] - [ 0.0001851700000000, 0.0000642400000000, -0.0000055900000000 ] - [ -0.0001593000000000, -0.0000693900000000, 0.0000795500000000 ] - [ 0.0001485900000000, -0.0000709900000000, 0.0001041200000000 ] - [ 0.0002983800000000, -0.0000356500000000, -0.0001411200000000 ] - [ -0.0001739000000000, 0.0000450200000000, 0.0001019800000000 ] - [ 0.0000207400000000, -0.0001584300000000, 0.0000895000000000 ] - [ -0.0001757100000000, 0.0001460800000000, 0.0003956300000000 ] - [ -0.0000538800000000, -0.0001367700000000, 0.0001698400000000 ] - [ -0.0000321700000000, -0.0001947000000000, -0.0000086300000000 ] - [ -0.0001519300000000, 0.0001282300000000, -0.0000064900000000 ] - [ -0.0001410300000000, 0.0003238400000000, -0.0001705100000000 ] - [ 0.0000187400000000, 0.0001745700000000, 0.0000898100000000 ] - [ 0.0001320400000000, -0.0001033900000000, 0.0000919200000000 ] - [ -0.0002426700000000, -0.0002951600000000, -0.0001568600000000 ] - [ -0.0002747100000000, 0.0001982100000000, 0.0005873100000000 ]- atom: 32 displacement: [ -0.0049999999787900, 0.0086602540500900, 0.0000000000000000 ] forces: - [ -0.0000435000000000, -0.0000750200000000, 0.0016647700000000 ] - [ -0.0006403500000000, 0.0000261400000000, 0.0014021100000000 ] - [ 0.0000009700000000, 0.0000003100000000, -0.0001687700000000 ] - [ 0.0000045500000000, 0.0000061600000000, -0.0001602000000000 ] - [ -0.0010742900000000, 0.0012842300000000, -0.0033407200000000 ] - [ -0.0000022600000000, -0.0000012000000000, -0.0019385700000000 ] - [ -0.0208760600000000, 0.0067822700000000, 0.0179556100000000 ] - [ -0.0012380000000000, 0.0011705500000000, 0.0008030100000000 ] - [ -0.0003181300000000, 0.0000122600000000, -0.0004243100000000 ] - [ -0.0014828800000000, 0.0024404400000000, 0.0024546600000000 ] - [ 0.0001381000000000, 0.0004347300000000, 0.0001794000000000 ] - [ -0.0004852700000000, 0.0297652900000000, 0.0239998200000000 ] - [ -0.0005160000000000, -0.0006190200000000, -0.0004068200000000 ] - [ 0.0001953700000000, -0.0005880200000000, 0.0000155300000000 ] - [ -0.0006037400000000, 0.0001277800000000, 0.0000126000000000 ] - [ -0.0002829400000000, 0.0007452100000000, -0.0003998700000000 ] - [ 0.0004093300000000, 0.0004610500000000, 0.0000140800000000 ] - [ 0.0007957900000000, -0.0001308100000000, -0.0004014300000000 ] - [ -0.0004870300000000, -0.0006363900000000, -0.0004047900000000 ] - [ 0.0002186700000000, -0.0007197400000000, 0.0001723700000000 ] - [ -0.0003772900000000, 0.0000375300000000, -0.0001979900000000 ] - [ -0.0003077000000000, 0.0007693500000000, -0.0004330900000000 ] - [ 0.0006944200000000, 0.0006030900000000, 0.0000038000000000 ] - [ 0.0008062000000000, -0.0000924400000000, -0.0004286200000000 ] - [ 0.0000509300000000, -0.0004217100000000, 0.0001939300000000 ] - [ 0.0000596900000000, -0.0000614100000000, -0.0004574500000000 ] - [ -0.0000024500000000, 0.0000005900000000, -0.0004674400000000 ] - [ -0.0012762100000000, -0.0015464200000000, 0.0011263400000000 ] - [ -0.0004890700000000, 0.0006625300000000, 0.0007456600000000 ] - [ 0.0004750000000000, -0.0010075600000000, -0.0016869000000000 ] - [ -0.0006696700000000, 0.0013525300000000, -0.0009688100000000 ] - [ 0.0244731700000000, -0.0472530100000000, -0.0422653700000000 ] - [ 0.0000446000000000, 0.0000982500000000, 0.0003462500000000 ] - [ -0.0004480300000000, 0.0006279500000000, 0.0004490000000000 ] - [ -0.0001138200000000, -0.0003971100000000, -0.0000159100000000 ] - [ 0.0004019700000000, -0.0002471000000000, 0.0000869900000000 ] - [ -0.0001856000000000, 0.0001105500000000, 0.0002463900000000 ] - [ -0.0000357700000000, -0.0001196700000000, 0.0001797700000000 ] - [ 0.0013404300000000, -0.0008603200000000, -0.0009506700000000 ] - [ 0.0024511900000000, 0.0004626400000000, -0.0012288900000000 ] - [ 0.0008235900000000, 0.0000616900000000, -0.0033545100000000 ] - [ -0.0006265800000000, 0.0022434800000000, 0.0006682600000000 ] - [ -0.0022387400000000, 0.0020373200000000, 0.0008554700000000 ] - [ 0.0020592900000000, 0.0015137200000000, 0.0015783100000000 ] - [ -0.0000599200000000, 0.0002681500000000, 0.0002660000000000 ] - [ 0.0001820500000000, 0.0002880900000000, 0.0001916900000000 ] - [ 0.0001580900000000, -0.0003053100000000, 0.0001907700000000 ] - [ -0.0003442600000000, 0.0000129100000000, 0.0001937200000000 ] - [ 0.0001960800000000, 0.0000414900000000, -0.0000145600000000 ] - [ -0.0001693500000000, -0.0000626500000000, 0.0001604400000000 ] - [ 0.0001332400000000, 0.0001286200000000, 0.0003362500000000 ] - [ 0.0003114700000000, -0.0000273100000000, -0.0001130900000000 ] - [ -0.0001639400000000, -0.0000166600000000, 0.0000842600000000 ] - [ 0.0000949100000000, -0.0001365200000000, 0.0000822200000000 ] - [ -0.0001803000000000, 0.0000506700000000, 0.0003375400000000 ] - [ 0.0000439300000000, -0.0001762700000000, 0.0003339400000000 ] - [ -0.0000629100000000, -0.0001882900000000, -0.0000113300000000 ] - [ -0.0001380500000000, 0.0001607400000000, 0.0000012200000000 ] - [ -0.0001291600000000, 0.0002842300000000, -0.0001098600000000 ] - [ 0.0000362100000000, 0.0001777800000000, 0.0001683800000000 ] - [ 0.0001352200000000, -0.0001116200000000, 0.0001616900000000 ] - [ -0.0001778400000000, -0.0002508600000000, -0.0001107700000000 ] - [ 0.0000687100000000, 0.0001532400000000, 0.0000865200000000 ] - [ 0.0001515200000000, 0.0003047100000000, 0.0002545700000000 ] - [ 0.0001487800000000, -0.0003046500000000, 0.0002096200000000 ] - [ -0.0003336300000000, 0.0000166500000000, 0.0002027600000000 ] - [ 0.0002156900000000, 0.0000390800000000, 0.0000342800000000 ] - [ -0.0001718800000000, -0.0000619500000000, 0.0000985800000000 ] - [ 0.0001379600000000, -0.0000367300000000, 0.0001293000000000 ] - [ 0.0002896900000000, -0.0000284000000000, -0.0001453400000000 ] - [ -0.0001878600000000, 0.0000328800000000, 0.0001254900000000 ] - [ 0.0000643100000000, -0.0001476200000000, 0.0001522800000000 ] - [ -0.0001823500000000, 0.0006989900000000, 0.0011457800000000 ] - [ -0.0000953100000000, -0.0001282200000000, 0.0001364400000000 ] - [ -0.0000666300000000, -0.0002067800000000, 0.0000290000000000 ] - [ -0.0001448800000000, 0.0001689100000000, 0.0000351200000000 ] - [ -0.0001440000000000, 0.0003234800000000, -0.0001720200000000 ] - [ 0.0000322700000000, 0.0001791900000000, 0.0001104200000000 ] - [ 0.0001283400000000, -0.0001150600000000, 0.0001093900000000 ] - [ -0.0002315400000000, -0.0002891000000000, -0.0001627100000000 ] - [ -0.0001665600000000, 0.0002034300000000, 0.0004190100000000 ]- atom: 32 displacement: [ 0.0049999999787900, -0.0086602540500900, 0.0000000000000000 ] forces: - [ 0.0000436700000000, 0.0000772500000000, 0.0018824100000000 ] - [ 0.0006742600000000, -0.0000359500000000, 0.0008624200000000 ] - [ -0.0000004000000000, 0.0000012400000000, 0.0001578500000000 ] - [ -0.0000043700000000, -0.0000074300000000, 0.0001764600000000 ] - [ 0.0010679800000000, -0.0012785300000000, 0.0010329300000000 ] - [ 0.0000021800000000, 0.0000004000000000, -0.0016061500000000 ] - [ 0.0198535800000000, -0.0079741600000000, -0.0182081000000000 ] - [ 0.0017434400000000, -0.0025166200000000, -0.0003496900000000 ] - [ -0.0010728200000000, 0.0002174800000000, 0.0008630500000000 ] - [ 0.0009598100000000, -0.0010274500000000, -0.0028907000000000 ] - [ 0.0007575900000000, 0.0006556800000000, 0.0002650200000000 ] - [ 0.0021261900000000, -0.0295181400000000, -0.0237469400000000 ] - [ -0.0003968200000000, -0.0004373800000000, -0.0000038600000000 ] - [ 0.0002651800000000, -0.0007335400000000, 0.0003955600000000 ] - [ -0.0007685400000000, 0.0001361800000000, 0.0003963000000000 ] - [ -0.0001766700000000, 0.0005743500000000, -0.0000082200000000 ] - [ 0.0005017200000000, 0.0005963600000000, 0.0003955800000000 ] - [ 0.0005775000000000, -0.0001308400000000, -0.0000081600000000 ] - [ -0.0004096200000000, -0.0004403800000000, -0.0000447000000000 ] - [ 0.0002384300000000, -0.0006082100000000, 0.0002829400000000 ] - [ -0.0010102800000000, 0.0002303400000000, 0.0006598100000000 ] - [ -0.0001804200000000, 0.0005447400000000, -0.0000174500000000 ] - [ 0.0002170400000000, 0.0004584500000000, 0.0004559300000000 ] - [ 0.0005749400000000, -0.0001437900000000, -0.0000233200000000 ] - [ -0.0000406600000000, 0.0004390000000000, -0.0002040000000000 ] - [ -0.0000595600000000, 0.0000612200000000, 0.0004259500000000 ] - [ 0.0000022100000000, 0.0000001700000000, 0.0005056900000000 ] - [ 0.0016385500000000, 0.0020621500000000, -0.0007422700000000 ] - [ 0.0007591800000000, -0.0012438400000000, -0.0003544700000000 ] - [ -0.0011131800000000, 0.0010810400000000, 0.0020875300000000 ] - [ 0.0008453400000000, -0.0011523800000000, 0.0005991800000000 ] - [ -0.0247385500000000, 0.0464552300000000, 0.0411988600000000 ] - [ 0.0002451200000000, -0.0001344100000000, -0.0000751900000000 ] - [ 0.0010833600000000, -0.0006634800000000, -0.0007979200000000 ] - [ -0.0001776300000000, 0.0004982700000000, 0.0000426600000000 ] - [ -0.0003429200000000, -0.0000708100000000, -0.0000637700000000 ] - [ 0.0000687900000000, 0.0001558500000000, 0.0000276400000000 ] - [ -0.0001445200000000, -0.0001047100000000, 0.0000857300000000 ] - [ -0.0012677200000000, 0.0005722700000000, 0.0005748200000000 ] - [ -0.0027293000000000, -0.0004116600000000, 0.0008485000000000 ] - [ -0.0011278600000000, 0.0004980000000000, 0.0030437700000000 ] - [ 0.0005202100000000, -0.0018889100000000, -0.0007586300000000 ] - [ 0.0025041800000000, -0.0020278400000000, -0.0009333100000000 ] - [ -0.0023941500000000, -0.0020218700000000, -0.0019191400000000 ] - [ 0.0003029400000000, -0.0000581300000000, -0.0002257000000000 ] - [ 0.0001743700000000, 0.0002437000000000, 0.0001055700000000 ] - [ 0.0001229800000000, -0.0002774700000000, 0.0001030800000000 ] - [ -0.0002997700000000, 0.0000284800000000, 0.0001067000000000 ] - [ -0.0000335700000000, 0.0001814400000000, -0.0003322000000000 ] - [ -0.0000720000000000, -0.0001492100000000, -0.0000841600000000 ] - [ 0.0001483400000000, -0.0001482000000000, 0.0000155900000000 ] - [ 0.0003380000000000, -0.0000125600000000, -0.0001970500000000 ] - [ -0.0001377000000000, 0.0001127900000000, -0.0001582500000000 ] - [ -0.0000294700000000, -0.0001773300000000, -0.0001574700000000 ] - [ 0.0000550700000000, 0.0002024100000000, 0.0000165100000000 ] - [ -0.0002040200000000, -0.0000522000000000, 0.0000143900000000 ] - [ 0.0001850800000000, -0.0000639800000000, -0.0003427200000000 ] - [ -0.0001401600000000, -0.0001362700000000, -0.0003524600000000 ] - [ -0.0001559000000000, 0.0002964200000000, -0.0001951700000000 ] - [ -0.0000937600000000, 0.0001391500000000, -0.0000838100000000 ] - [ 0.0001607700000000, 0.0000100200000000, -0.0000819800000000 ] - [ -0.0001763600000000, -0.0002816300000000, -0.0001964300000000 ] - [ 0.0001666100000000, 0.0000637200000000, -0.0001571700000000 ] - [ 0.0002015700000000, 0.0002245900000000, 0.0000923200000000 ] - [ 0.0001303200000000, -0.0002630800000000, 0.0001358500000000 ] - [ -0.0002986200000000, 0.0000231400000000, 0.0001443600000000 ] - [ -0.0000405900000000, 0.0001917800000000, -0.0003061200000000 ] - [ -0.0000688300000000, -0.0001472800000000, -0.0001407900000000 ] - [ 0.0001506900000000, 0.0000192500000000, 0.0002567100000000 ] - [ 0.0003532700000000, -0.0000244600000000, -0.0002413500000000 ] - [ -0.0001221900000000, 0.0000623600000000, -0.0000143800000000 ] - [ 0.0000077700000000, -0.0001705400000000, -0.0000377000000000 ] - [ 0.0000588100000000, -0.0004487400000000, -0.0007810700000000 ] - [ -0.0000651000000000, -0.0001115000000000, 0.0002487800000000 ] - [ 0.0001808100000000, -0.0000609600000000, -0.0003038300000000 ] - [ -0.0001424300000000, -0.0001318700000000, -0.0003070700000000 ] - [ -0.0001322000000000, 0.0002544200000000, -0.0002149500000000 ] - [ -0.0000898100000000, 0.0001308200000000, -0.0001494200000000 ] - [ 0.0001699900000000, 0.0000120300000000, -0.0001515200000000 ] - [ -0.0001269000000000, -0.0002367000000000, -0.0002259800000000 ] - [ 0.0004075200000000, 0.0000122400000000, -0.0003117000000000 ]- atom: 32 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000973900000000, 0.0000408900000000, 0.0015251100000000 ] - [ 0.0012293100000000, -0.0003952200000000, 0.0018524300000000 ] - [ 0.0000011600000000, 0.0000001100000000, -0.0003339600000000 ] - [ 0.0000193000000000, -0.0000221200000000, -0.0003181500000000 ] - [ 0.0003833100000000, -0.0004855100000000, -0.0001238500000000 ] - [ -0.0000036100000000, -0.0000010100000000, -0.0020986000000000 ] - [ -0.0301609000000000, 0.0022431300000000, 0.0368212300000000 ] - [ -0.0008035100000000, 0.0006865600000000, 0.0042531900000000 ] - [ -0.0000581000000000, -0.0000080500000000, -0.0000159800000000 ] - [ -0.0001349200000000, 0.0006140000000000, 0.0045323400000000 ] - [ 0.0004586400000000, -0.0000619800000000, -0.0000435900000000 ] - [ 0.0027534200000000, 0.0284804500000000, 0.0360157700000000 ] - [ -0.0005597100000000, -0.0006773800000000, -0.0005806100000000 ] - [ 0.0001397800000000, -0.0004869100000000, -0.0001879800000000 ] - [ -0.0004914500000000, 0.0001228900000000, -0.0001876600000000 ] - [ -0.0003102500000000, 0.0008158400000000, -0.0005929000000000 ] - [ 0.0003496200000000, 0.0003621100000000, -0.0001895300000000 ] - [ 0.0008459000000000, -0.0001280800000000, -0.0005731800000000 ] - [ -0.0005820200000000, -0.0006170400000000, -0.0006213300000000 ] - [ 0.0002186700000000, -0.0005968400000000, 0.0001310000000000 ] - [ -0.0002620900000000, -0.0000189900000000, -0.0003238400000000 ] - [ -0.0002815300000000, 0.0008458500000000, -0.0006369600000000 ] - [ 0.0006909700000000, 0.0005659300000000, -0.0000445800000000 ] - [ 0.0008468100000000, -0.0001832000000000, -0.0006406400000000 ] - [ -0.0000345000000000, -0.0004673100000000, 0.0005607100000000 ] - [ -0.0000219100000000, -0.0000253000000000, -0.0008421300000000 ] - [ -0.0000006900000000, -0.0000014500000000, -0.0009536500000000 ] - [ -0.0036491300000000, -0.0010546500000000, 0.0006800300000000 ] - [ -0.0000528300000000, 0.0005051600000000, -0.0001200100000000 ] - [ -0.0010722100000000, -0.0007570600000000, 0.0020750800000000 ] - [ -0.0007768100000000, 0.0010951800000000, -0.0013513700000000 ] - [ 0.0282113500000000, -0.0328512000000000, -0.0830888300000000 ] - [ 0.0000247300000000, 0.0001443200000000, 0.0004174500000000 ] - [ -0.0003783700000000, 0.0002962100000000, -0.0003186400000000 ] - [ -0.0004194700000000, 0.0001034400000000, 0.0011539100000000 ] - [ 0.0000118300000000, 0.0001666200000000, 0.0011533900000000 ] - [ -0.0002240600000000, 0.0000993700000000, 0.0003613200000000 ] - [ 0.0002058800000000, -0.0002904300000000, 0.0004008300000000 ] - [ -0.0005446300000000, -0.0019049500000000, -0.0024107100000000 ] - [ 0.0016649800000000, 0.0001419800000000, -0.0023968100000000 ] - [ 0.0005998700000000, 0.0007665100000000, 0.0021474700000000 ] - [ 0.0008641300000000, -0.0002324500000000, -0.0022157100000000 ] - [ 0.0004062900000000, -0.0010209100000000, -0.0022155600000000 ] - [ 0.0017599500000000, 0.0031508600000000, 0.0005869400000000 ] - [ -0.0000665700000000, 0.0002939900000000, 0.0003670000000000 ] - [ 0.0001802600000000, 0.0003010900000000, 0.0002428900000000 ] - [ 0.0001716300000000, -0.0003053800000000, 0.0002423400000000 ] - [ -0.0003491800000000, 0.0000050200000000, 0.0002420300000000 ] - [ 0.0002849400000000, -0.0000211000000000, 0.0001339500000000 ] - [ -0.0002067300000000, -0.0000287000000000, 0.0002541600000000 ] - [ 0.0001351200000000, 0.0002805200000000, 0.0005128900000000 ] - [ 0.0002779700000000, -0.0000382300000000, -0.0000595100000000 ] - [ -0.0001797300000000, -0.0000787500000000, 0.0002079700000000 ] - [ 0.0001572500000000, -0.0001161400000000, 0.0002082100000000 ] - [ -0.0003085900000000, -0.0000235700000000, 0.0005122900000000 ] - [ 0.0001754800000000, -0.0002566200000000, 0.0005127600000000 ] - [ -0.0001486100000000, -0.0002398200000000, 0.0001061100000000 ] - [ -0.0001232600000000, 0.0002567300000000, 0.0001312100000000 ] - [ -0.0001060700000000, 0.0002590900000000, -0.0000603700000000 ] - [ 0.0000902500000000, 0.0001962400000000, 0.0002665200000000 ] - [ 0.0001282200000000, -0.0001757000000000, 0.0002677000000000 ] - [ -0.0001701600000000, -0.0002225800000000, -0.0000628200000000 ] - [ 0.0000215200000000, 0.0001947600000000, 0.0002094800000000 ] - [ 0.0001417700000000, 0.0003094000000000, 0.0003115200000000 ] - [ 0.0001527500000000, -0.0002976900000000, 0.0002554300000000 ] - [ -0.0003318900000000, 0.0000090300000000, 0.0002486200000000 ] - [ 0.0003210200000000, -0.0000085700000000, 0.0001824800000000 ] - [ -0.0002108300000000, -0.0000308700000000, 0.0001932900000000 ] - [ 0.0003080800000000, -0.0001415100000000, 0.0000265600000000 ] - [ 0.0001931000000000, 0.0000011700000000, -0.0000868800000000 ] - [ -0.0002024500000000, -0.0000306300000000, 0.0001720300000000 ] - [ 0.0001023400000000, -0.0001285100000000, 0.0001732600000000 ] - [ -0.0001827900000000, 0.0010891500000000, 0.0016178200000000 ] - [ -0.0002288300000000, -0.0002285700000000, 0.0000901400000000 ] - [ -0.0001630600000000, -0.0002744500000000, 0.0001786800000000 ] - [ -0.0001579500000000, 0.0002822600000000, 0.0001842100000000 ] - [ -0.0001227300000000, 0.0001576100000000, -0.0000703200000000 ] - [ 0.0000797500000000, 0.0001996500000000, 0.0002060400000000 ] - [ 0.0001237100000000, -0.0001658600000000, 0.0002058800000000 ] - [ -0.0001311500000000, -0.0001936200000000, -0.0000837300000000 ] - [ -0.0004203800000000, 0.0002118100000000, 0.0007187000000000 ]- atom: 32 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000958900000000, -0.0000400400000000, 0.0020212900000000 ] - [ -0.0012451400000000, 0.0003996100000000, 0.0004011300000000 ] - [ -0.0000007900000000, 0.0000008200000000, 0.0003221400000000 ] - [ -0.0000191300000000, 0.0000209000000000, 0.0003344900000000 ] - [ -0.0004101300000000, 0.0005190900000000, -0.0022103900000000 ] - [ 0.0000030300000000, 0.0000001900000000, -0.0014424200000000 ] - [ 0.0280897200000000, -0.0032333100000000, -0.0365060800000000 ] - [ 0.0012673100000000, -0.0019722800000000, -0.0036655300000000 ] - [ -0.0012920500000000, 0.0002315800000000, 0.0004520200000000 ] - [ -0.0003402000000000, 0.0007346900000000, -0.0049911100000000 ] - [ 0.0004440300000000, 0.0011074200000000, 0.0004816800000000 ] - [ -0.0012454100000000, -0.0276303500000000, -0.0357137700000000 ] - [ -0.0003458400000000, -0.0003609000000000, 0.0001792500000000 ] - [ 0.0003077900000000, -0.0008194100000000, 0.0005934700000000 ] - [ -0.0008651500000000, 0.0001429000000000, 0.0005937100000000 ] - [ -0.0001366600000000, 0.0004888700000000, 0.0001919500000000 ] - [ 0.0005562100000000, 0.0006779400000000, 0.0005957100000000 ] - [ 0.0005088000000000, -0.0001372500000000, 0.0001721100000000 ] - [ -0.0003049700000000, -0.0004424900000000, 0.0001793500000000 ] - [ 0.0002328400000000, -0.0007240300000000, 0.0003186700000000 ] - [ -0.0011180300000000, 0.0002914000000000, 0.0007847800000000 ] - [ -0.0001932500000000, 0.0004520400000000, 0.0001961100000000 ] - [ 0.0002164800000000, 0.0004851900000000, 0.0004990800000000 ] - [ 0.0005147900000000, -0.0000547800000000, 0.0001995700000000 ] - [ 0.0000420400000000, 0.0004806200000000, -0.0005922900000000 ] - [ 0.0000217900000000, 0.0000247000000000, 0.0008146400000000 ] - [ 0.0000007600000000, 0.0000015400000000, 0.0009991800000000 ] - [ 0.0039505000000000, 0.0015463500000000, -0.0002844000000000 ] - [ 0.0003229200000000, -0.0010686600000000, 0.0004938300000000 ] - [ 0.0004540100000000, 0.0008037800000000, -0.0016445300000000 ] - [ 0.0009335600000000, -0.0008523000000000, 0.0009694000000000 ] - [ -0.0273883300000000, 0.0314378400000000, 0.0812957600000000 ] - [ 0.0002690900000000, -0.0001639000000000, -0.0001350500000000 ] - [ 0.0009955000000000, -0.0003356900000000, -0.0000409000000000 ] - [ 0.0001091000000000, -0.0000115200000000, -0.0010782200000000 ] - [ 0.0000604400000000, -0.0004702800000000, -0.0010784100000000 ] - [ 0.0000930000000000, 0.0001650700000000, -0.0000787100000000 ] - [ -0.0003671000000000, 0.0000441400000000, -0.0001169600000000 ] - [ 0.0006347300000000, 0.0016046200000000, 0.0020411700000000 ] - [ -0.0019115800000000, -0.0001052200000000, 0.0020222100000000 ] - [ -0.0008753800000000, -0.0002275200000000, -0.0024443900000000 ] - [ -0.0009297900000000, 0.0005394800000000, 0.0020986500000000 ] - [ -0.0000851000000000, 0.0009171800000000, 0.0020991300000000 ] - [ -0.0020686300000000, -0.0036189100000000, -0.0009250900000000 ] - [ 0.0002948500000000, -0.0000710600000000, -0.0003026000000000 ] - [ 0.0001627500000000, 0.0002177200000000, 0.0000574700000000 ] - [ 0.0001061500000000, -0.0002516800000000, 0.0000572000000000 ] - [ -0.0002736400000000, 0.0000347800000000, 0.0000557500000000 ] - [ -0.0001441600000000, 0.0002688000000000, -0.0005068300000000 ] - [ -0.0000234900000000, -0.0001933200000000, -0.0001995300000000 ] - [ 0.0001517900000000, -0.0002851600000000, -0.0001495600000000 ] - [ 0.0003451300000000, -0.0000007500000000, -0.0002426800000000 ] - [ -0.0001292600000000, 0.0001683000000000, -0.0002676100000000 ] - [ -0.0000825300000000, -0.0001932800000000, -0.0002676200000000 ] - [ 0.0001714100000000, 0.0002740200000000, -0.0001486000000000 ] - [ -0.0003216000000000, 0.0000101300000000, -0.0001483400000000 ] - [ 0.0002908700000000, -0.0000070800000000, -0.0004789400000000 ] - [ -0.0001629200000000, -0.0002578400000000, -0.0005032800000000 ] - [ -0.0001730100000000, 0.0002980100000000, -0.0002436400000000 ] - [ -0.0001657100000000, 0.0001129200000000, -0.0002108000000000 ] - [ 0.0001802300000000, 0.0000865900000000, -0.0002113100000000 ] - [ -0.0001725700000000, -0.0002971800000000, -0.0002418800000000 ] - [ 0.0002090400000000, 0.0000268500000000, -0.0002677200000000 ] - [ 0.0001973300000000, 0.0002054200000000, 0.0000409500000000 ] - [ 0.0001236800000000, -0.0002531300000000, 0.0000968100000000 ] - [ -0.0002844000000000, 0.0000269800000000, 0.0001042400000000 ] - [ -0.0001631200000000, 0.0002572700000000, -0.0004732400000000 ] - [ -0.0000168000000000, -0.0001913800000000, -0.0002594300000000 ] - [ -0.0000235000000000, 0.0001394500000000, 0.0003723000000000 ] - [ 0.0004310800000000, -0.0000521500000000, -0.0002929500000000 ] - [ -0.0001084700000000, 0.0001223100000000, -0.0000498300000000 ] - [ -0.0000260800000000, -0.0001887800000000, -0.0000494300000000 ] - [ 0.0000468100000000, -0.0008666200000000, -0.0012628800000000 ] - [ 0.0000827700000000, -0.0000142200000000, 0.0003072400000000 ] - [ 0.0002996100000000, 0.0000132100000000, -0.0004704700000000 ] - [ -0.0001373900000000, -0.0002714500000000, -0.0004756600000000 ] - [ -0.0001442000000000, 0.0004062600000000, -0.0003102900000000 ] - [ -0.0001572500000000, 0.0001082700000000, -0.0002721600000000 ] - [ 0.0001831800000000, 0.0000798900000000, -0.0002722100000000 ] - [ -0.0002209700000000, -0.0003205100000000, -0.0002985400000000 ] - [ 0.0006727100000000, 0.0000093000000000, -0.0006161500000000 ]