# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e34814c-0357-4a1d-b21f-08830614ee92/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 Cs2TaAgS4 / Fddd (70) / materials id 15218](https://mdr.nims.go.jp/datasets/2bdaafd3-f8f3-4112-89b6-9ebfffeebe0c) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 7.026986990000000, 12.163100665000000 ] # a - [ 2.938515105000000, 0.000000000000000, 12.163100665000000 ] # b - [ 2.938515105000000, 7.026986990000000, 0.000000000000000 ] # c points: - symbol: S # 1 coordinates: [ 0.567786870000000, 0.323060790000000, 0.240012030000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.869140310000000, 0.240012030000000, 0.323060790000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.240012030000000, 0.869140310000000, 0.567786870000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.323060790000000, 0.567786870000000, 0.869140310000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.926939210000000, 0.682213130000000, 0.380859690000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.380859690000000, 0.009987970000000, 0.926939210000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.009987970000000, 0.380859690000000, 0.682213130000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.682213130000000, 0.926939210000000, 0.009987970000000 ] mass: 32.065000 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 - symbol: Cs # 11 coordinates: [ 0.320632850000000, 0.320632850000000, 0.679367150000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.679367150000000, 0.679367150000000, 0.320632850000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.929367150000000, 0.929367150000000, 0.570632850000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.570632850000000, 0.570632850000000, 0.929367150000000 ] mass: 132.905452 - symbol: Ta # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ -0.170153966249563, 0.071154251560668, 0.041107938984570 ] # a* - [ 0.170153966249563, -0.071154251560668, 0.041107938984570 ] # b* - [ 0.170153966249563, 0.071154251560668, -0.041107938984570 ] # c*unit_cell: lattice: - [ 5.877030210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.053973980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.326201330000000 ] # c points: - symbol: S # 1 coordinates: [ 0.281536410000000, 0.403899450000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.281536410000000, 0.596100550000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.718463590000000, 0.403899450000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.718463590000000, 0.596100550000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.031536410000000, 0.153899450000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.468463590000000, 0.153899450000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.031536410000000, 0.346100550000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.468463590000000, 0.346100550000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.281536410000000, 0.903899450000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.281536410000000, 0.096100550000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.718463590000000, 0.903899450000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.718463590000000, 0.096100550000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.031536410000000, 0.653899450000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.468463590000000, 0.653899450000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.031536410000000, 0.846100550000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.468463590000000, 0.846100550000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.781536410000000, 0.403899450000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.781536410000000, 0.596100550000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 19 coordinates: [ 0.218463590000000, 0.403899450000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 20 coordinates: [ 0.218463590000000, 0.596100550000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 21 coordinates: [ 0.531536410000000, 0.153899450000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 22 coordinates: [ 0.968463590000000, 0.153899450000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 23 coordinates: [ 0.531536410000000, 0.346100550000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 24 coordinates: [ 0.968463590000000, 0.346100550000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 25 coordinates: [ 0.781536410000000, 0.903899450000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.781536410000000, 0.096100550000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 27 coordinates: [ 0.218463590000000, 0.903899450000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 28 coordinates: [ 0.218463590000000, 0.096100550000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 29 coordinates: [ 0.531536410000000, 0.653899450000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 30 coordinates: [ 0.968463590000000, 0.653899450000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 31 coordinates: [ 0.531536410000000, 0.846100550000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 32 coordinates: [ 0.968463590000000, 0.846100550000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 8 - symbol: Ag # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 34 - symbol: Ag # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 34 - symbol: Ag # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 34 - symbol: Ag # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 40 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 34 - symbol: Cs # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.820632850000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.679367150000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.750000000000000, 0.250000000000000, 0.429367150000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.250000000000000, 0.250000000000000, 0.570632850000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320632850000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.179367150000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 47 coordinates: [ 0.750000000000000, 0.750000000000000, 0.929367150000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 48 coordinates: [ 0.250000000000000, 0.750000000000000, 0.070632850000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 49 coordinates: [ 0.500000000000000, 0.500000000000000, 0.320632850000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.179367150000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 51 coordinates: [ 0.250000000000000, 0.250000000000000, 0.929367150000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 52 coordinates: [ 0.750000000000000, 0.250000000000000, 0.070632850000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.820632850000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679367150000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.429367150000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.570632850000000 ] mass: 132.905452 reduced_to: 44 - symbol: Ta # 57 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 58 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 58 - symbol: Ta # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 60 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 58 - symbol: Ta # 61 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 58 - symbol: Ta # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 58supercell: lattice: - [ 11.754060420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.053973980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.326201330000000 ] # c points: - symbol: S # 1 coordinates: [ 0.140768205000000, 0.403899450000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.640768205000000, 0.403899450000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.140768205000000, 0.596100550000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.640768205000000, 0.596100550000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.359231795000000, 0.403899450000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.859231795000000, 0.403899450000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.359231795000000, 0.596100550000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.859231795000000, 0.596100550000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.015768205000000, 0.153899450000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.515768205000000, 0.153899450000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.234231795000000, 0.153899450000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.734231795000000, 0.153899450000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.015768205000000, 0.346100550000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.515768205000000, 0.346100550000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.234231795000000, 0.346100550000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.734231795000000, 0.346100550000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.140768205000000, 0.903899450000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.640768205000000, 0.903899450000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 19 coordinates: [ 0.140768205000000, 0.096100550000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 20 coordinates: [ 0.640768205000000, 0.096100550000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 21 coordinates: [ 0.359231795000000, 0.903899450000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 22 coordinates: [ 0.859231795000000, 0.903899450000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 23 coordinates: [ 0.359231795000000, 0.096100550000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 24 coordinates: [ 0.859231795000000, 0.096100550000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 25 coordinates: [ 0.015768205000000, 0.653899450000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 26 coordinates: [ 0.515768205000000, 0.653899450000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 27 coordinates: [ 0.234231795000000, 0.653899450000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 28 coordinates: [ 0.734231795000000, 0.653899450000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 29 coordinates: [ 0.015768205000000, 0.846100550000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 30 coordinates: [ 0.515768205000000, 0.846100550000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 31 coordinates: [ 0.234231795000000, 0.846100550000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 32 coordinates: [ 0.734231795000000, 0.846100550000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 33 coordinates: [ 0.390768205000000, 0.403899450000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 34 coordinates: [ 0.890768205000000, 0.403899450000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 35 coordinates: [ 0.390768205000000, 0.596100550000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 36 coordinates: [ 0.890768205000000, 0.596100550000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 37 coordinates: [ 0.109231795000000, 0.403899450000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 38 coordinates: [ 0.609231795000000, 0.403899450000000, 0.054576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 39 coordinates: [ 0.109231795000000, 0.596100550000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 40 coordinates: [ 0.609231795000000, 0.596100550000000, 0.945423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 41 coordinates: [ 0.265768205000000, 0.153899450000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 42 coordinates: [ 0.765768205000000, 0.153899450000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 43 coordinates: [ 0.484231795000000, 0.153899450000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 44 coordinates: [ 0.984231795000000, 0.153899450000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 45 coordinates: [ 0.265768205000000, 0.346100550000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 46 coordinates: [ 0.765768205000000, 0.346100550000000, 0.195423830000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 47 coordinates: [ 0.484231795000000, 0.346100550000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 48 coordinates: [ 0.984231795000000, 0.346100550000000, 0.304576170000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 49 coordinates: [ 0.390768205000000, 0.903899450000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 50 coordinates: [ 0.890768205000000, 0.903899450000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 51 coordinates: [ 0.390768205000000, 0.096100550000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 52 coordinates: [ 0.890768205000000, 0.096100550000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 53 coordinates: [ 0.109231795000000, 0.903899450000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 54 coordinates: [ 0.609231795000000, 0.903899450000000, 0.554576170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 55 coordinates: [ 0.109231795000000, 0.096100550000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 56 coordinates: [ 0.609231795000000, 0.096100550000000, 0.445423830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 57 coordinates: [ 0.265768205000000, 0.653899450000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 58 coordinates: [ 0.765768205000000, 0.653899450000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 59 coordinates: [ 0.484231795000000, 0.653899450000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 60 coordinates: [ 0.984231795000000, 0.653899450000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 61 coordinates: [ 0.265768205000000, 0.846100550000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 62 coordinates: [ 0.765768205000000, 0.846100550000000, 0.695423830000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 63 coordinates: [ 0.484231795000000, 0.846100550000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 64 coordinates: [ 0.984231795000000, 0.846100550000000, 0.804576170000000 ] mass: 32.065000 reduced_to: 15 - symbol: Ag # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.375000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 68 coordinates: [ 0.875000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 71 coordinates: [ 0.375000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 72 coordinates: [ 0.875000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 75 coordinates: [ 0.125000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 76 coordinates: [ 0.625000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 79 coordinates: [ 0.125000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 80 coordinates: [ 0.625000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 67 - symbol: Cs # 81 coordinates: [ 0.000000000000000, 0.500000000000000, 0.820632850000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.500000000000000, 0.500000000000000, 0.820632850000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.679367150000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.679367150000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 85 coordinates: [ 0.375000000000000, 0.250000000000000, 0.429367150000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.875000000000000, 0.250000000000000, 0.429367150000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.125000000000000, 0.250000000000000, 0.570632850000000 ] mass: 132.905452 reduced_to: 87 - symbol: Cs # 88 coordinates: [ 0.625000000000000, 0.250000000000000, 0.570632850000000 ] mass: 132.905452 reduced_to: 87 - symbol: Cs # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320632850000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.320632850000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 91 coordinates: [ 0.250000000000000, 0.000000000000000, 0.179367150000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 92 coordinates: [ 0.750000000000000, 0.000000000000000, 0.179367150000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 93 coordinates: [ 0.375000000000000, 0.750000000000000, 0.929367150000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 94 coordinates: [ 0.875000000000000, 0.750000000000000, 0.929367150000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 95 coordinates: [ 0.125000000000000, 0.750000000000000, 0.070632850000000 ] mass: 132.905452 reduced_to: 87 - symbol: Cs # 96 coordinates: [ 0.625000000000000, 0.750000000000000, 0.070632850000000 ] mass: 132.905452 reduced_to: 87 - symbol: Cs # 97 coordinates: [ 0.250000000000000, 0.500000000000000, 0.320632850000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 98 coordinates: [ 0.750000000000000, 0.500000000000000, 0.320632850000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.179367150000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.179367150000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 101 coordinates: [ 0.125000000000000, 0.250000000000000, 0.929367150000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 102 coordinates: [ 0.625000000000000, 0.250000000000000, 0.929367150000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 103 coordinates: [ 0.375000000000000, 0.250000000000000, 0.070632850000000 ] mass: 132.905452 reduced_to: 87 - symbol: Cs # 104 coordinates: [ 0.875000000000000, 0.250000000000000, 0.070632850000000 ] mass: 132.905452 reduced_to: 87 - symbol: Cs # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.820632850000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.820632850000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 107 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679367150000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 108 coordinates: [ 0.500000000000000, 0.000000000000000, 0.679367150000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 109 coordinates: [ 0.125000000000000, 0.750000000000000, 0.429367150000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 110 coordinates: [ 0.625000000000000, 0.750000000000000, 0.429367150000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 111 coordinates: [ 0.375000000000000, 0.750000000000000, 0.570632850000000 ] mass: 132.905452 reduced_to: 87 - symbol: Cs # 112 coordinates: [ 0.875000000000000, 0.750000000000000, 0.570632850000000 ] mass: 132.905452 reduced_to: 87 - symbol: Ta # 113 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 114 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 115 coordinates: [ 0.125000000000000, 0.250000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 116 coordinates: [ 0.625000000000000, 0.250000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 119 coordinates: [ 0.125000000000000, 0.750000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 120 coordinates: [ 0.625000000000000, 0.750000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 123 coordinates: [ 0.375000000000000, 0.250000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 124 coordinates: [ 0.875000000000000, 0.250000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 127 coordinates: [ 0.375000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 128 coordinates: [ 0.875000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 115displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0794282300000000, -0.0349844100000000, -0.0362924900000000 ] - [ 0.0011103500000000, 0.0005899400000000, -0.0005286200000000 ] - [ -0.0111403600000000, 0.0003727300000000, 0.0009693500000000 ] - [ 0.0011014800000000, -0.0007190600000000, 0.0003202500000000 ] - [ 0.0043596500000000, -0.0018441200000000, 0.0057188500000000 ] - [ 0.0035479400000000, -0.0006135600000000, -0.0006936200000000 ] - [ 0.0037428900000000, 0.0047166500000000, -0.0028817800000000 ] - [ 0.0029036600000000, -0.0016919000000000, -0.0016906500000000 ] - [ 0.0001315300000000, 0.0001583400000000, 0.0008876600000000 ] - [ 0.0000957100000000, 0.0001270400000000, 0.0009194100000000 ] - [ -0.0001924800000000, 0.0001512800000000, -0.0009900600000000 ] - [ -0.0000508600000000, 0.0001103500000000, -0.0009490700000000 ] - [ 0.0000478500000000, -0.0001706600000000, -0.0009731700000000 ] - [ 0.0002850100000000, -0.0003113200000000, -0.0006952000000000 ] - [ -0.0001697000000000, -0.0002389400000000, 0.0008782200000000 ] - [ -0.0000670500000000, -0.0001081000000000, 0.0009220300000000 ] - [ 0.0001260500000000, 0.0001795700000000, -0.0008498300000000 ] - [ 0.0001313600000000, 0.0001826000000000, -0.0008452200000000 ] - [ 0.0001007200000000, -0.0001299700000000, 0.0009234000000000 ] - [ 0.0001186200000000, -0.0001371100000000, 0.0009172600000000 ] - [ -0.0001227300000000, 0.0001603300000000, 0.0008941900000000 ] - [ -0.0001152700000000, 0.0001543400000000, 0.0009095800000000 ] - [ -0.0001279100000000, -0.0001722200000000, -0.0008512800000000 ] - [ -0.0001218500000000, -0.0001657300000000, -0.0008524300000000 ] - [ -0.0000095800000000, -0.0000195700000000, 0.0009895800000000 ] - [ 0.0002967900000000, 0.0003019200000000, 0.0006604900000000 ] - [ -0.0001919700000000, 0.0002324300000000, -0.0008881000000000 ] - [ -0.0000511300000000, 0.0000836600000000, -0.0009194800000000 ] - [ 0.0000938200000000, -0.0001483700000000, -0.0008663600000000 ] - [ 0.0001133800000000, -0.0001226500000000, -0.0009100900000000 ] - [ -0.0002022300000000, -0.0001917200000000, 0.0007440600000000 ] - [ -0.0000372700000000, -0.0000837300000000, 0.0009432800000000 ] - [ 0.0001247100000000, 0.0001704700000000, -0.0008503300000000 ] - [ 0.0001250300000000, 0.0001668600000000, -0.0008498400000000 ] - [ 0.0001188200000000, -0.0001578900000000, 0.0008945900000000 ] - [ 0.0001187300000000, -0.0001541100000000, 0.0009119200000000 ] - [ -0.0001174700000000, 0.0001356600000000, 0.0009227500000000 ] - [ -0.0001016100000000, 0.0001314000000000, 0.0009197500000000 ] - [ -0.0001315900000000, -0.0001827500000000, -0.0008452100000000 ] - [ -0.0001259800000000, -0.0001797000000000, -0.0008453000000000 ] - [ -0.0000074700000000, 0.0001526700000000, 0.0008051000000000 ] - [ 0.0002958900000000, 0.0003033700000000, 0.0008658700000000 ] - [ -0.0000849900000000, 0.0001357000000000, -0.0008949100000000 ] - [ -0.0002297700000000, 0.0003373300000000, -0.0007105800000000 ] - [ 0.0000479400000000, -0.0001518200000000, -0.0009081800000000 ] - [ 0.0002843000000000, -0.0003114700000000, -0.0007085700000000 ] - [ -0.0001022700000000, -0.0002825000000000, 0.0006369400000000 ] - [ 0.0001986100000000, 0.0002718800000000, 0.0016849300000000 ] - [ 0.0001790000000000, 0.0003326400000000, -0.0008553600000000 ] - [ 0.0001715700000000, 0.0002658700000000, -0.0008350600000000 ] - [ 0.0001830400000000, -0.0004289100000000, 0.0008408900000000 ] - [ 0.0001824500000000, -0.0000273500000000, 0.0008142100000000 ] - [ -0.0002940200000000, 0.0004673600000000, 0.0006896100000000 ] - [ -0.0000029700000000, 0.0001191600000000, 0.0009105300000000 ] - [ -0.0000881700000000, 0.0004188100000000, -0.0011876100000000 ] - [ 0.0003377500000000, -0.0001440000000000, -0.0008943000000000 ] - [ 0.0001312800000000, 0.0001847400000000, 0.0009302500000000 ] - [ 0.0000959400000000, 0.0001022800000000, 0.0009015300000000 ] - [ -0.0000847400000000, 0.0002277400000000, -0.0007868400000000 ] - [ -0.0002301600000000, 0.0002506800000000, -0.0007631100000000 ] - [ 0.0000935600000000, -0.0001331000000000, -0.0008387400000000 ] - [ 0.0001131600000000, -0.0001282700000000, -0.0009178400000000 ] - [ -0.0001074200000000, -0.0001138300000000, 0.0009320300000000 ] - [ -0.0001118700000000, -0.0001243800000000, 0.0009148200000000 ] - [ 0.0084150100000000, -0.0058823700000000, -0.0055960700000000 ] - [ -0.0000675000000000, 0.0001040700000000, 0.0001409600000000 ] - [ 0.0000167200000000, 0.0000385000000000, -0.0000191100000000 ] - [ -0.0000007800000000, -0.0000063100000000, 0.0000000500000000 ] - [ -0.0000004200000000, -0.0000027000000000, -0.0000114000000000 ] - [ -0.0000018000000000, -0.0000039400000000, -0.0000106500000000 ] - [ 0.0000090100000000, -0.0000164500000000, 0.0000309900000000 ] - [ -0.0000102700000000, 0.0000166500000000, -0.0000173000000000 ] - [ 0.0000022000000000, 0.0000045700000000, -0.0000111900000000 ] - [ -0.0000000600000000, 0.0000024300000000, -0.0000114900000000 ] - [ 0.0000715000000000, -0.0001019900000000, -0.0000792700000000 ] - [ -0.0000319200000000, 0.0000603900000000, 0.0000107500000000 ] - [ 0.0000594900000000, -0.0000441700000000, 0.0001158700000000 ] - [ -0.0000356900000000, -0.0000022100000000, -0.0000664300000000 ] - [ -0.0000005900000000, -0.0000107100000000, -0.0000086500000000 ] - [ -0.0000133000000000, -0.0000144500000000, -0.0000214400000000 ] - [ 0.0000181000000000, 0.0000203900000000, -0.0006245900000000 ] - [ -0.0000182800000000, 0.0000056100000000, -0.0006402300000000 ] - [ 0.0001471900000000, -0.0000775800000000, 0.0000815600000000 ] - [ -0.0000753300000000, 0.0000671000000000, 0.0007840700000000 ] - [ 0.0034910700000000, -0.0022277300000000, 0.0008259000000000 ] - [ -0.0003301700000000, -0.0004275400000000, 0.0003505700000000 ] - [ 0.0010840000000000, 0.0000774500000000, 0.0000370500000000 ] - [ -0.0006393400000000, 0.0000823300000000, -0.0005788000000000 ] - [ 0.0000440900000000, -0.0001310600000000, -0.0006215100000000 ] - [ -0.0000474000000000, -0.0000096900000000, -0.0004964400000000 ] - [ 0.0000336000000000, -0.0000344800000000, 0.0005623000000000 ] - [ -0.0000413900000000, -0.0000740300000000, 0.0005318100000000 ] - [ -0.0000003100000000, -0.0000013000000000, 0.0005353000000000 ] - [ -0.0000000100000000, 0.0000002100000000, 0.0005429900000000 ] - [ 0.0000043600000000, 0.0000001000000000, -0.0006035500000000 ] - [ -0.0000034300000000, -0.0000006600000000, -0.0005939900000000 ] - [ 0.0015099300000000, 0.0010480300000000, -0.0010507500000000 ] - [ -0.0003269200000000, 0.0001131300000000, -0.0007620200000000 ] - [ 0.0000375800000000, 0.0000766900000000, 0.0004941100000000 ] - [ -0.0000273900000000, 0.0000410300000000, 0.0005843900000000 ] - [ 0.0000034300000000, 0.0000011400000000, 0.0005483500000000 ] - [ -0.0000023500000000, 0.0000003500000000, 0.0005424400000000 ] - [ 0.0000012400000000, 0.0000001200000000, -0.0006188300000000 ] - [ -0.0000001900000000, 0.0000013100000000, -0.0006702200000000 ] - [ 0.0000101000000000, -0.0000188800000000, -0.0006107800000000 ] - [ -0.0000092500000000, -0.0000083400000000, -0.0006168800000000 ] - [ -0.0000048600000000, -0.0000488600000000, 0.0006612400000000 ] - [ -0.0000056200000000, -0.0000157800000000, 0.0005661500000000 ] - [ 0.0005505700000000, -0.0000535600000000, 0.0008312300000000 ] - [ -0.0004941900000000, -0.0001351700000000, 0.0006406200000000 ] - [ -0.0001887000000000, -0.0004871200000000, -0.0009689200000000 ] - [ 0.0002266600000000, -0.0000385100000000, -0.0003820400000000 ] - [ 0.0618001400000000, 0.0421391000000000, 0.0415760400000000 ] - [ -0.0018746700000000, -0.0007748500000000, -0.0010928500000000 ] - [ 0.0000385600000000, 0.0000131200000000, 0.0000325400000000 ] - [ -0.0001502600000000, 0.0001204500000000, -0.0000671600000000 ] - [ 0.0000150400000000, -0.0000177300000000, -0.0000333100000000 ] - [ -0.0000032700000000, -0.0000110900000000, -0.0000356300000000 ] - [ 0.0002365600000000, 0.0000841500000000, -0.0000318400000000 ] - [ -0.0001864700000000, -0.0001362900000000, 0.0000617400000000 ] - [ -0.0000006700000000, 0.0000117500000000, -0.0000377100000000 ] - [ -0.0000107200000000, 0.0000172200000000, -0.0000333300000000 ] - [ 0.0001387400000000, 0.0001110500000000, 0.0001146200000000 ] - [ -0.0003603100000000, -0.0003230100000000, -0.0002326100000000 ] - [ -0.0001398500000000, -0.0003970900000000, 0.0003192100000000 ] - [ -0.0002164700000000, 0.0000580600000000, 0.0000111500000000 ] - [ 0.0000182600000000, -0.0000553900000000, -0.0000362900000000 ] - [ 0.0000775200000000, -0.0000480000000000, -0.0000448100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0794384300000000, 0.0336960600000000, 0.0328876800000000 ] - [ -0.0008674700000000, -0.0002672900000000, -0.0012273400000000 ] - [ 0.0112571200000000, -0.0006890600000000, 0.0007960500000000 ] - [ -0.0008597900000000, 0.0003972100000000, 0.0014353600000000 ] - [ -0.0045785900000000, 0.0021832400000000, -0.0039337500000000 ] - [ -0.0038241900000000, 0.0009330800000000, 0.0024771000000000 ] - [ -0.0039652700000000, -0.0050081100000000, 0.0011448000000000 ] - [ -0.0031776400000000, 0.0013942400000000, -0.0000686700000000 ] - [ 0.0001114000000000, 0.0001631000000000, 0.0008693600000000 ] - [ 0.0001468200000000, 0.0001941500000000, 0.0008375700000000 ] - [ -0.0000503900000000, 0.0001690600000000, -0.0007677800000000 ] - [ -0.0001916800000000, 0.0002102000000000, -0.0008084100000000 ] - [ 0.0001949400000000, -0.0001504400000000, -0.0007849100000000 ] - [ -0.0000422100000000, -0.0000097800000000, -0.0010624200000000 ] - [ -0.0000733700000000, -0.0000815600000000, 0.0008791800000000 ] - [ -0.0001752100000000, -0.0002120900000000, 0.0008356000000000 ] - [ 0.0001166400000000, 0.0001410200000000, -0.0009083300000000 ] - [ 0.0001109900000000, 0.0001378900000000, -0.0009125400000000 ] - [ 0.0001417900000000, -0.0001904800000000, 0.0008346000000000 ] - [ 0.0001238200000000, -0.0001834400000000, 0.0008407400000000 ] - [ -0.0001201300000000, 0.0001611400000000, 0.0008634300000000 ] - [ -0.0001277200000000, 0.0001672900000000, 0.0008479000000000 ] - [ -0.0001150100000000, -0.0001491300000000, -0.0009061300000000 ] - [ -0.0001207400000000, -0.0001553600000000, -0.0009049300000000 ] - [ 0.0002511300000000, 0.0003369300000000, 0.0007622200000000 ] - [ -0.0000543600000000, 0.0000187400000000, 0.0010973600000000 ] - [ -0.0000494500000000, 0.0000868500000000, -0.0008683200000000 ] - [ -0.0001918700000000, 0.0002369900000000, -0.0008374800000000 ] - [ 0.0001491700000000, -0.0001740200000000, -0.0008896400000000 ] - [ 0.0001294700000000, -0.0001986800000000, -0.0008467800000000 ] - [ -0.0000380600000000, -0.0001258100000000, 0.0010072900000000 ] - [ -0.0002062100000000, -0.0002374600000000, 0.0008141700000000 ] - [ 0.0001177200000000, 0.0001502400000000, -0.0009074200000000 ] - [ 0.0001175900000000, 0.0001537100000000, -0.0009080600000000 ] - [ 0.0001238100000000, -0.0001625300000000, 0.0008633900000000 ] - [ 0.0001235000000000, -0.0001660700000000, 0.0008464100000000 ] - [ -0.0001252900000000, 0.0001859600000000, 0.0008348800000000 ] - [ -0.0001412100000000, 0.0001901700000000, 0.0008380600000000 ] - [ -0.0001110700000000, -0.0001383900000000, -0.0009123200000000 ] - [ -0.0001169300000000, -0.0001413000000000, -0.0009120600000000 ] - [ 0.0002508100000000, 0.0001691200000000, 0.0009526800000000 ] - [ -0.0000544000000000, 0.0000172400000000, 0.0008915600000000 ] - [ -0.0001578200000000, 0.0001850200000000, -0.0008622600000000 ] - [ -0.0000118200000000, -0.0000177100000000, -0.0010481400000000 ] - [ 0.0001948100000000, -0.0001684500000000, -0.0008487200000000 ] - [ -0.0000427600000000, -0.0000084200000000, -0.0010490400000000 ] - [ -0.0001411400000000, -0.0000362400000000, 0.0011233100000000 ] - [ -0.0004432700000000, -0.0005947300000000, 0.0000673800000000 ] - [ 0.0000666300000000, -0.0000099500000000, -0.0009023100000000 ] - [ 0.0000666200000000, 0.0000589700000000, -0.0009217500000000 ] - [ 0.0000599500000000, 0.0001093300000000, 0.0009171700000000 ] - [ 0.0000606000000000, -0.0002936900000000, 0.0009431900000000 ] - [ 0.0000506300000000, -0.0001431300000000, 0.0010721100000000 ] - [ -0.0002403000000000, 0.0002018800000000, 0.0008461700000000 ] - [ -0.0001544000000000, -0.0007407400000000, -0.0005682000000000 ] - [ -0.0005817200000000, -0.0001782300000000, -0.0008623100000000 ] - [ 0.0001110800000000, 0.0001364000000000, 0.0008271800000000 ] - [ 0.0001468900000000, 0.0002190000000000, 0.0008557500000000 ] - [ -0.0001578600000000, 0.0000928300000000, -0.0009707100000000 ] - [ -0.0000124400000000, 0.0000701300000000, -0.0009940800000000 ] - [ 0.0001488900000000, -0.0001880600000000, -0.0009185200000000 ] - [ 0.0001296900000000, -0.0001931500000000, -0.0008391200000000 ] - [ -0.0001352600000000, -0.0002063700000000, 0.0008258100000000 ] - [ -0.0001305800000000, -0.0001962000000000, 0.0008428900000000 ] - [ -0.0087471500000000, 0.0063427100000000, 0.0060488700000000 ] - [ 0.0000632400000000, -0.0001014700000000, -0.0001381400000000 ] - [ -0.0000170200000000, -0.0000384200000000, 0.0000190600000000 ] - [ 0.0000008900000000, 0.0000062400000000, -0.0000000600000000 ] - [ 0.0000004600000000, 0.0000028700000000, 0.0000114000000000 ] - [ 0.0000018000000000, 0.0000041100000000, 0.0000107000000000 ] - [ -0.0000081700000000, 0.0000162100000000, -0.0000306700000000 ] - [ 0.0000092400000000, -0.0000160300000000, 0.0000175200000000 ] - [ -0.0000023800000000, -0.0000043800000000, 0.0000111400000000 ] - [ 0.0000001700000000, -0.0000022400000000, 0.0000115600000000 ] - [ -0.0000722400000000, 0.0001022200000000, 0.0000797800000000 ] - [ 0.0000323300000000, -0.0000611500000000, -0.0000109000000000 ] - [ -0.0000590100000000, 0.0000454600000000, -0.0001160700000000 ] - [ 0.0000352500000000, 0.0000030100000000, 0.0000667800000000 ] - [ 0.0000003700000000, 0.0000106600000000, 0.0000086000000000 ] - [ 0.0000140000000000, 0.0000141200000000, 0.0000212900000000 ] - [ -0.0000181000000000, -0.0000200100000000, -0.0005419900000000 ] - [ 0.0000180700000000, -0.0000052800000000, -0.0005263500000000 ] - [ -0.0001467900000000, 0.0000774500000000, 0.0010857100000000 ] - [ 0.0000747600000000, -0.0000668400000000, 0.0003821500000000 ] - [ -0.0034012600000000, 0.0021377400000000, 0.0003301500000000 ] - [ 0.0003010000000000, 0.0004027800000000, 0.0008092500000000 ] - [ -0.0010898000000000, -0.0000802100000000, -0.0012017100000000 ] - [ 0.0006397200000000, -0.0000824700000000, -0.0005882300000000 ] - [ -0.0000453200000000, 0.0001327500000000, -0.0005451900000000 ] - [ 0.0000481200000000, 0.0000102500000000, -0.0006699000000000 ] - [ -0.0000340600000000, 0.0000350300000000, 0.0006036900000000 ] - [ 0.0000411600000000, 0.0000746200000000, 0.0006353100000000 ] - [ 0.0000003100000000, 0.0000013800000000, 0.0006309400000000 ] - [ 0.0000001500000000, -0.0000001100000000, 0.0006230100000000 ] - [ -0.0000040600000000, -0.0000000700000000, -0.0005630300000000 ] - [ 0.0000037200000000, 0.0000007100000000, -0.0005721200000000 ] - [ -0.0015128800000000, -0.0010429100000000, -0.0001269500000000 ] - [ 0.0003273500000000, -0.0001143000000000, -0.0004049000000000 ] - [ -0.0000385000000000, -0.0000774800000000, 0.0006719600000000 ] - [ 0.0000276500000000, -0.0000410500000000, 0.0005817500000000 ] - [ -0.0000034300000000, -0.0000011200000000, 0.0006179800000000 ] - [ 0.0000025100000000, -0.0000002300000000, 0.0006241700000000 ] - [ -0.0000009500000000, 0.0000000900000000, -0.0005474700000000 ] - [ 0.0000005100000000, -0.0000013100000000, -0.0004957100000000 ] - [ -0.0000103200000000, 0.0000188300000000, -0.0005557200000000 ] - [ 0.0000091900000000, 0.0000082300000000, -0.0005498100000000 ] - [ 0.0000041600000000, 0.0000486700000000, 0.0005055500000000 ] - [ 0.0000053800000000, 0.0000155200000000, 0.0006000500000000 ] - [ -0.0005509500000000, 0.0000567300000000, 0.0003341200000000 ] - [ 0.0004935300000000, 0.0001358300000000, 0.0005259200000000 ] - [ 0.0001891500000000, 0.0004860600000000, -0.0001989000000000 ] - [ -0.0002267800000000, 0.0000399700000000, -0.0007833600000000 ] - [ -0.0610921300000000, -0.0409776700000000, -0.0404291600000000 ] - [ 0.0018386300000000, 0.0007739700000000, 0.0010935300000000 ] - [ -0.0000385100000000, -0.0000133100000000, -0.0000321000000000 ] - [ 0.0001502700000000, -0.0001205900000000, 0.0000669300000000 ] - [ -0.0000150600000000, 0.0000179800000000, 0.0000333300000000 ] - [ 0.0000031800000000, 0.0000112900000000, 0.0000357800000000 ] - [ -0.0002372700000000, -0.0000827700000000, 0.0000288300000000 ] - [ 0.0001871900000000, 0.0001369700000000, -0.0000619000000000 ] - [ 0.0000007400000000, -0.0000118100000000, 0.0000377100000000 ] - [ 0.0000107300000000, -0.0000171500000000, 0.0000334700000000 ] - [ -0.0001392100000000, -0.0001125800000000, -0.0001153200000000 ] - [ 0.0003615200000000, 0.0003244100000000, 0.0002326800000000 ] - [ 0.0001390800000000, 0.0003999900000000, -0.0003187100000000 ] - [ 0.0002181000000000, -0.0000564900000000, -0.0000131400000000 ] - [ -0.0000181500000000, 0.0000554600000000, 0.0000363500000000 ] - [ -0.0000774500000000, 0.0000480600000000, 0.0000446000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0347708800000000, -0.0814946200000000, -0.0637684900000000 ] - [ 0.0005531300000000, -0.0002418500000000, -0.0011821100000000 ] - [ -0.0003908100000000, 0.0066177500000000, 0.0088240500000000 ] - [ 0.0006823000000000, -0.0005689800000000, 0.0007040200000000 ] - [ 0.0018940100000000, -0.0105057500000000, 0.0025993200000000 ] - [ 0.0006553600000000, -0.0011678100000000, 0.0011004800000000 ] - [ 0.0047581800000000, 0.0041748600000000, -0.0031527600000000 ] - [ -0.0016552900000000, 0.0003692000000000, -0.0011508000000000 ] - [ 0.0001455300000000, 0.0001598300000000, 0.0008912100000000 ] - [ 0.0000609900000000, 0.0000987800000000, 0.0009508000000000 ] - [ -0.0001920800000000, 0.0000874000000000, -0.0012319400000000 ] - [ -0.0000445300000000, 0.0000887400000000, -0.0009455600000000 ] - [ 0.0001121200000000, -0.0003001800000000, -0.0009983900000000 ] - [ 0.0002720200000000, -0.0003795300000000, -0.0006290300000000 ] - [ -0.0001978200000000, -0.0003127700000000, 0.0008789400000000 ] - [ -0.0000694500000000, -0.0001482500000000, 0.0009462200000000 ] - [ 0.0001328900000000, 0.0002053700000000, -0.0008052000000000 ] - [ 0.0001528800000000, 0.0001960600000000, -0.0008086700000000 ] - [ 0.0000918600000000, -0.0000963500000000, 0.0009771700000000 ] - [ 0.0000983400000000, -0.0001012800000000, 0.0009716200000000 ] - [ -0.0001211800000000, 0.0001595200000000, 0.0009290000000000 ] - [ -0.0001094800000000, 0.0001393800000000, 0.0009277800000000 ] - [ -0.0001314800000000, -0.0001809100000000, -0.0008152900000000 ] - [ -0.0001273900000000, -0.0001744100000000, -0.0008159000000000 ] - [ 0.0001120200000000, 0.0001162400000000, 0.0007890800000000 ] - [ 0.0002638400000000, 0.0003068300000000, 0.0005787700000000 ] - [ -0.0001124200000000, 0.0000871900000000, -0.0008784600000000 ] - [ -0.0000703600000000, 0.0000878200000000, -0.0009348500000000 ] - [ 0.0000932700000000, -0.0000779700000000, -0.0009085900000000 ] - [ 0.0000890200000000, -0.0000568300000000, -0.0009318000000000 ] - [ -0.0001561000000000, -0.0000896500000000, 0.0007503300000000 ] - [ -0.0000441600000000, -0.0000347500000000, 0.0009040100000000 ] - [ 0.0001265200000000, 0.0001771100000000, -0.0008127400000000 ] - [ 0.0001319900000000, 0.0001754400000000, -0.0008105100000000 ] - [ 0.0001156200000000, -0.0001556900000000, 0.0009293300000000 ] - [ 0.0001138500000000, -0.0001381500000000, 0.0009299900000000 ] - [ -0.0000968400000000, 0.0000982600000000, 0.0009761400000000 ] - [ -0.0000928400000000, 0.0000967100000000, 0.0009733000000000 ] - [ -0.0001532300000000, -0.0001941600000000, -0.0008083700000000 ] - [ -0.0001327700000000, -0.0002060100000000, -0.0007964900000000 ] - [ -0.0000542500000000, 0.0001188600000000, 0.0012682600000000 ] - [ 0.0002626500000000, 0.0003074600000000, 0.0008538900000000 ] - [ -0.0001885100000000, 0.0003042900000000, -0.0007113300000000 ] - [ -0.0002119100000000, 0.0003632200000000, -0.0006623600000000 ] - [ 0.0001312200000000, -0.0002983000000000, -0.0007397400000000 ] - [ 0.0002722500000000, -0.0003800400000000, -0.0006539500000000 ] - [ -0.0002441200000000, -0.0002615800000000, 0.0010141200000000 ] - [ 0.0003099900000000, 0.0001903700000000, 0.0016203600000000 ] - [ 0.0002222700000000, 0.0005883700000000, -0.0008055400000000 ] - [ 0.0002896200000000, 0.0005852600000000, -0.0007044800000000 ] - [ -0.0000113800000000, -0.0001499800000000, 0.0006763800000000 ] - [ 0.0003893300000000, -0.0001476200000000, 0.0006900500000000 ] - [ -0.0004251100000000, 0.0008629800000000, 0.0004092100000000 ] - [ -0.0000783800000000, 0.0005698000000000, 0.0005764600000000 ] - [ 0.0004555700000000, 0.0014137700000000, -0.0016508500000000 ] - [ -0.0001040500000000, 0.0004583100000000, -0.0013831600000000 ] - [ 0.0001209300000000, 0.0001598800000000, 0.0009945100000000 ] - [ 0.0000872800000000, 0.0000984700000000, 0.0010032200000000 ] - [ -0.0000949200000000, 0.0003036300000000, -0.0006475900000000 ] - [ -0.0002979200000000, 0.0003628200000000, -0.0006094300000000 ] - [ 0.0001079100000000, -0.0000769200000000, -0.0007650900000000 ] - [ 0.0000824500000000, -0.0000566400000000, -0.0009292800000000 ] - [ -0.0000763000000000, -0.0000350300000000, 0.0010080800000000 ] - [ -0.0000851300000000, -0.0000358600000000, 0.0010160500000000 ] - [ -0.0123733400000000, 0.0110591700000000, 0.0094404600000000 ] - [ 0.0003448800000000, 0.0002394800000000, -0.0002682800000000 ] - [ 0.0000424200000000, 0.0000790000000000, -0.0000129700000000 ] - [ -0.0000011400000000, -0.0000053400000000, -0.0000073000000000 ] - [ -0.0000028800000000, -0.0000103000000000, -0.0000286200000000 ] - [ -0.0000035100000000, -0.0000079900000000, -0.0000239900000000 ] - [ 0.0000185400000000, -0.0000262100000000, 0.0000515700000000 ] - [ 0.0000076500000000, -0.0000155700000000, 0.0000072400000000 ] - [ 0.0000044300000000, 0.0000079600000000, -0.0000246800000000 ] - [ 0.0000019400000000, 0.0000100400000000, -0.0000292400000000 ] - [ 0.0000279700000000, -0.0000498700000000, -0.0001699700000000 ] - [ 0.0000066200000000, -0.0000074000000000, -0.0000386500000000 ] - [ 0.0000920500000000, -0.0001552300000000, 0.0001899500000000 ] - [ 0.0000200400000000, -0.0001476100000000, 0.0000691600000000 ] - [ -0.0000092200000000, -0.0000296500000000, -0.0000491900000000 ] - [ -0.0000255600000000, -0.0000403400000000, -0.0000424300000000 ] - [ 0.0000092300000000, 0.0000584300000000, -0.0006928100000000 ] - [ -0.0000155300000000, 0.0000386000000000, -0.0007132000000000 ] - [ 0.0000497700000000, 0.0002400300000000, -0.0002168500000000 ] - [ -0.0000240600000000, 0.0000903200000000, 0.0004917100000000 ] - [ -0.0011657900000000, 0.0016192500000000, 0.0012550900000000 ] - [ -0.0008003600000000, 0.0000613700000000, 0.0006315900000000 ] - [ 0.0004146500000000, 0.0006938300000000, 0.0001373300000000 ] - [ -0.0004143600000000, 0.0003957000000000, -0.0004807600000000 ] - [ -0.0000046900000000, -0.0002503900000000, -0.0006690500000000 ] - [ 0.0000329200000000, -0.0002306800000000, -0.0005699300000000 ] - [ 0.0000060600000000, -0.0001324700000000, 0.0004854700000000 ] - [ -0.0000258500000000, -0.0001401300000000, 0.0004891800000000 ] - [ 0.0000002800000000, -0.0000034200000000, 0.0004663500000000 ] - [ -0.0000012600000000, -0.0000008400000000, 0.0004982000000000 ] - [ 0.0000011400000000, -0.0000002600000000, -0.0006254800000000 ] - [ -0.0000004200000000, -0.0000015500000000, -0.0006141400000000 ] - [ 0.0012687900000000, 0.0017791600000000, -0.0012554000000000 ] - [ -0.0001842900000000, 0.0002418900000000, -0.0003886300000000 ] - [ 0.0000106300000000, 0.0001496000000000, 0.0004696400000000 ] - [ 0.0000052800000000, 0.0001333700000000, 0.0005268600000000 ] - [ 0.0000021100000000, 0.0000026800000000, 0.0005060600000000 ] - [ -0.0000005700000000, 0.0000019900000000, 0.0004949800000000 ] - [ 0.0000016000000000, 0.0000010000000000, -0.0007212200000000 ] - [ -0.0000009900000000, 0.0000026600000000, -0.0007394100000000 ] - [ 0.0000156500000000, -0.0000602700000000, -0.0006468700000000 ] - [ -0.0000097900000000, -0.0000399900000000, -0.0006583600000000 ] - [ -0.0000260400000000, -0.0001460200000000, 0.0007573200000000 ] - [ 0.0000016600000000, -0.0000717800000000, 0.0006549100000000 ] - [ 0.0004727400000000, -0.0009709100000000, 0.0009991400000000 ] - [ -0.0003744500000000, -0.0004287800000000, 0.0008000700000000 ] - [ -0.0004417500000000, -0.0008817000000000, -0.0009447800000000 ] - [ 0.0002865600000000, -0.0004594700000000, -0.0005739600000000 ] - [ 0.0415755500000000, 0.0658947800000000, 0.0467285500000000 ] - [ -0.0004747200000000, 0.0012249000000000, -0.0002028200000000 ] - [ -0.0000503000000000, 0.0001354800000000, 0.0000832400000000 ] - [ -0.0001490200000000, 0.0001890600000000, -0.0001251600000000 ] - [ 0.0000145400000000, -0.0000397700000000, -0.0000783500000000 ] - [ 0.0000109100000000, -0.0000279100000000, -0.0000833900000000 ] - [ 0.0000354000000000, -0.0000108400000000, 0.0000928300000000 ] - [ -0.0001693100000000, -0.0001863000000000, 0.0000951100000000 ] - [ -0.0000162600000000, 0.0000266500000000, -0.0000861500000000 ] - [ -0.0000088500000000, 0.0000400900000000, -0.0000803900000000 ] - [ 0.0002241900000000, 0.0001457500000000, -0.0003090700000000 ] - [ -0.0003719400000000, -0.0003684400000000, -0.0003019200000000 ] - [ -0.0006031200000000, -0.0008597500000000, 0.0008980400000000 ] - [ -0.0002811800000000, -0.0005187500000000, 0.0002489500000000 ] - [ 0.0000198300000000, -0.0001075500000000, -0.0001606000000000 ] - [ 0.0001584500000000, -0.0001908500000000, -0.0001484200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0339139500000000, 0.0809495600000000, 0.0603010300000000 ] - [ -0.0003033500000000, 0.0005726200000000, -0.0005672900000000 ] - [ 0.0006749200000000, -0.0068937800000000, -0.0069892300000000 ] - [ -0.0004337000000000, 0.0002459400000000, 0.0010513300000000 ] - [ -0.0021355800000000, 0.0107406700000000, -0.0008501800000000 ] - [ -0.0008923400000000, 0.0014938800000000, 0.0006522900000000 ] - [ -0.0049711600000000, -0.0044816000000000, 0.0014159600000000 ] - [ 0.0014273000000000, -0.0006869100000000, -0.0006078000000000 ] - [ 0.0000974700000000, 0.0001616600000000, 0.0008653900000000 ] - [ 0.0001802100000000, 0.0002223900000000, 0.0008058400000000 ] - [ -0.0000497100000000, 0.0002332700000000, -0.0005219700000000 ] - [ -0.0001985000000000, 0.0002321700000000, -0.0008128300000000 ] - [ 0.0001297900000000, -0.0000208500000000, -0.0007585800000000 ] - [ -0.0000298500000000, 0.0000601500000000, -0.0011292200000000 ] - [ -0.0000429900000000, -0.0000075100000000, 0.0008786800000000 ] - [ -0.0001737000000000, -0.0001719900000000, 0.0008109100000000 ] - [ 0.0001024000000000, 0.0001070000000000, -0.0009564900000000 ] - [ 0.0000993200000000, 0.0001044000000000, -0.0009613300000000 ] - [ 0.0001519500000000, -0.0002272300000000, 0.0007779300000000 ] - [ 0.0001450400000000, -0.0002235600000000, 0.0007826600000000 ] - [ -0.0001221500000000, 0.0001648200000000, 0.0008262500000000 ] - [ -0.0001284600000000, 0.0001677300000000, 0.0008230900000000 ] - [ -0.0001101600000000, -0.0001411400000000, -0.0009429100000000 ] - [ -0.0001166200000000, -0.0001458900000000, -0.0009399500000000 ] - [ 0.0001300100000000, 0.0002014900000000, 0.0009718100000000 ] - [ -0.0000217500000000, 0.0000127000000000, 0.0011792300000000 ] - [ -0.0001300800000000, 0.0002319200000000, -0.0008761000000000 ] - [ -0.0001719100000000, 0.0002321000000000, -0.0008215000000000 ] - [ 0.0001495100000000, -0.0002450500000000, -0.0008465300000000 ] - [ 0.0001542200000000, -0.0002651600000000, -0.0008223500000000 ] - [ -0.0000876500000000, -0.0002327700000000, 0.0010054300000000 ] - [ -0.0001990000000000, -0.0002868400000000, 0.0008534700000000 ] - [ 0.0001152600000000, 0.0001443800000000, -0.0009460900000000 ] - [ 0.0001114800000000, 0.0001442100000000, -0.0009459300000000 ] - [ 0.0001277200000000, -0.0001680800000000, 0.0008268500000000 ] - [ 0.0001237200000000, -0.0001678900000000, 0.0008214600000000 ] - [ -0.0001470900000000, 0.0002276800000000, 0.0007780300000000 ] - [ -0.0001513900000000, 0.0002278100000000, 0.0007820700000000 ] - [ -0.0000996200000000, -0.0001069800000000, -0.0009612700000000 ] - [ -0.0001025300000000, -0.0001070000000000, -0.0009651100000000 ] - [ 0.0002993500000000, 0.0002040300000000, 0.0004848300000000 ] - [ -0.0000201800000000, 0.0000132300000000, 0.0009028000000000 ] - [ -0.0000539100000000, 0.0000155400000000, -0.0010462100000000 ] - [ -0.0000310200000000, -0.0000433700000000, -0.0010960500000000 ] - [ 0.0001114200000000, -0.0000202900000000, -0.0010178600000000 ] - [ -0.0000295200000000, 0.0000603300000000, -0.0011040800000000 ] - [ 0.0000014600000000, -0.0000565500000000, 0.0007425400000000 ] - [ -0.0005564700000000, -0.0005127400000000, 0.0001320600000000 ] - [ 0.0000202900000000, -0.0002705000000000, -0.0009542400000000 ] - [ -0.0000497000000000, -0.0002713200000000, -0.0010555300000000 ] - [ 0.0002567800000000, -0.0001740100000000, 0.0010819600000000 ] - [ -0.0001487200000000, -0.0001717600000000, 0.0010689800000000 ] - [ 0.0001822000000000, -0.0005483600000000, 0.0013527200000000 ] - [ -0.0001630200000000, -0.0002530800000000, 0.0011841200000000 ] - [ -0.0007048900000000, -0.0017517300000000, -0.0001000100000000 ] - [ -0.0001390200000000, -0.0007843400000000, -0.0003715000000000 ] - [ 0.0001239900000000, 0.0001617700000000, 0.0007612800000000 ] - [ 0.0001553900000000, 0.0002221700000000, 0.0007752900000000 ] - [ -0.0001461500000000, 0.0000155500000000, -0.0011104700000000 ] - [ 0.0000557300000000, -0.0000433000000000, -0.0011540800000000 ] - [ 0.0001351200000000, -0.0002445400000000, -0.0009916500000000 ] - [ 0.0001601700000000, -0.0002652500000000, -0.0008323100000000 ] - [ -0.0001680000000000, -0.0002855200000000, 0.0007478000000000 ] - [ -0.0001576200000000, -0.0002852100000000, 0.0007632300000000 ] - [ 0.0120711900000000, -0.0109600400000000, -0.0091958200000000 ] - [ -0.0003413500000000, -0.0002394800000000, 0.0002668200000000 ] - [ -0.0000430300000000, -0.0000798600000000, 0.0000128100000000 ] - [ 0.0000014700000000, 0.0000052800000000, 0.0000069500000000 ] - [ 0.0000021600000000, 0.0000093000000000, 0.0000264400000000 ] - [ 0.0000022500000000, 0.0000093300000000, 0.0000265000000000 ] - [ -0.0000186700000000, 0.0000266100000000, -0.0000518000000000 ] - [ -0.0000080800000000, 0.0000160800000000, -0.0000080900000000 ] - [ -0.0000030900000000, -0.0000091500000000, 0.0000271200000000 ] - [ -0.0000013000000000, -0.0000087000000000, 0.0000270200000000 ] - [ -0.0000283800000000, 0.0000496900000000, 0.0001711000000000 ] - [ -0.0000065000000000, 0.0000068800000000, 0.0000388300000000 ] - [ -0.0000927400000000, 0.0001569200000000, -0.0001912700000000 ] - [ -0.0000204000000000, 0.0001484100000000, -0.0000687600000000 ] - [ 0.0000099900000000, 0.0000290900000000, 0.0000491100000000 ] - [ 0.0000254000000000, 0.0000406300000000, 0.0000419100000000 ] - [ -0.0000086100000000, -0.0000597500000000, -0.0004726000000000 ] - [ 0.0000145300000000, -0.0000391900000000, -0.0004525000000000 ] - [ -0.0000502400000000, -0.0002404400000000, 0.0013827600000000 ] - [ 0.0000232600000000, -0.0000898100000000, 0.0006768000000000 ] - [ 0.0012282800000000, -0.0016593700000000, -0.0001006700000000 ] - [ 0.0007893200000000, -0.0000725400000000, 0.0005294700000000 ] - [ -0.0004154900000000, -0.0007199000000000, -0.0012750800000000 ] - [ 0.0004116100000000, -0.0003996700000000, -0.0006857500000000 ] - [ 0.0000043500000000, 0.0002525900000000, -0.0004950800000000 ] - [ -0.0000333200000000, 0.0002330400000000, -0.0005954600000000 ] - [ -0.0000061900000000, 0.0001342400000000, 0.0006806100000000 ] - [ 0.0000257800000000, 0.0001415100000000, 0.0006777300000000 ] - [ -0.0000001100000000, 0.0000033000000000, 0.0006993200000000 ] - [ 0.0000015400000000, 0.0000006300000000, 0.0006926400000000 ] - [ -0.0000006100000000, 0.0000005300000000, -0.0005397000000000 ] - [ 0.0000005400000000, 0.0000011600000000, -0.0005512400000000 ] - [ -0.0012630300000000, -0.0017871800000000, 0.0000759700000000 ] - [ 0.0001839500000000, -0.0002445800000000, -0.0007815700000000 ] - [ -0.0000120100000000, -0.0001513000000000, 0.0006968300000000 ] - [ -0.0000052500000000, -0.0001349600000000, 0.0006388300000000 ] - [ -0.0000022700000000, -0.0000027400000000, 0.0006597200000000 ] - [ 0.0000008400000000, -0.0000020000000000, 0.0006711900000000 ] - [ -0.0000011600000000, -0.0000010500000000, -0.0004434900000000 ] - [ 0.0000012300000000, -0.0000027200000000, -0.0004254400000000 ] - [ -0.0000151500000000, 0.0000610100000000, -0.0005191500000000 ] - [ 0.0000092700000000, 0.0000412300000000, -0.0005075100000000 ] - [ 0.0000263700000000, 0.0001466700000000, 0.0004057400000000 ] - [ -0.0000024900000000, 0.0000719400000000, 0.0005100900000000 ] - [ -0.0004718100000000, 0.0009755600000000, 0.0001670800000000 ] - [ 0.0003734900000000, 0.0004335000000000, 0.0003659200000000 ] - [ 0.0004411300000000, 0.0008836600000000, -0.0002206000000000 ] - [ -0.0002861000000000, 0.0004655900000000, -0.0005949700000000 ] - [ -0.0403007300000000, -0.0649971500000000, -0.0453574500000000 ] - [ 0.0004446800000000, -0.0012413400000000, 0.0002052900000000 ] - [ 0.0000512400000000, -0.0001367100000000, -0.0000838200000000 ] - [ 0.0001498500000000, -0.0001896100000000, 0.0001256200000000 ] - [ -0.0000168800000000, 0.0000397600000000, 0.0000826600000000 ] - [ -0.0000063200000000, 0.0000396600000000, 0.0000830500000000 ] - [ -0.0000326100000000, 0.0000139900000000, -0.0000945100000000 ] - [ 0.0001691100000000, 0.0001877500000000, -0.0000966200000000 ] - [ 0.0000117800000000, -0.0000386500000000, 0.0000851900000000 ] - [ 0.0000108400000000, -0.0000402100000000, 0.0000845800000000 ] - [ -0.0002262100000000, -0.0001484200000000, 0.0003120900000000 ] - [ 0.0003740700000000, 0.0003706000000000, 0.0003031100000000 ] - [ 0.0006095200000000, 0.0008682100000000, -0.0009050600000000 ] - [ 0.0002819100000000, 0.0005236800000000, -0.0002499200000000 ] - [ -0.0000203900000000, 0.0001078000000000, 0.0001630400000000 ] - [ -0.0001591000000000, 0.0001916400000000, 0.0001433000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0350028300000000, -0.0627174600000000, -0.0833728600000000 ] - [ 0.0004730000000000, -0.0001420200000000, -0.0012755100000000 ] - [ 0.0000570800000000, 0.0077828000000000, 0.0068734000000000 ] - [ 0.0006803200000000, -0.0003386400000000, 0.0004150800000000 ] - [ 0.0047160700000000, -0.0015540800000000, 0.0051252700000000 ] - [ -0.0017006400000000, -0.0000630500000000, 0.0012974400000000 ] - [ 0.0018933200000000, 0.0021196500000000, -0.0109474300000000 ] - [ 0.0006926900000000, 0.0001072400000000, -0.0021077900000000 ] - [ 0.0000698600000000, 0.0000455500000000, 0.0010382400000000 ] - [ 0.0000982400000000, 0.0000593500000000, 0.0010287400000000 ] - [ -0.0001106400000000, 0.0001600500000000, -0.0007205500000000 ] - [ -0.0000794000000000, 0.0001049100000000, -0.0008998500000000 ] - [ 0.0000911100000000, -0.0003004000000000, -0.0006964700000000 ] - [ 0.0002908000000000, -0.0003863500000000, -0.0006155400000000 ] - [ -0.0001222000000000, -0.0001614100000000, 0.0010324000000000 ] - [ -0.0000773300000000, -0.0000934900000000, 0.0010218300000000 ] - [ 0.0001503200000000, 0.0002392000000000, -0.0007192600000000 ] - [ 0.0001545900000000, 0.0002443000000000, -0.0007229900000000 ] - [ 0.0000769400000000, -0.0000611900000000, 0.0010518300000000 ] - [ 0.0000834100000000, -0.0000658600000000, 0.0010390400000000 ] - [ -0.0001061100000000, 0.0001100000000000, 0.0010072000000000 ] - [ -0.0000907600000000, 0.0001072300000000, 0.0010103800000000 ] - [ -0.0001486300000000, -0.0002262600000000, -0.0007216700000000 ] - [ -0.0001473300000000, -0.0002233800000000, -0.0007265700000000 ] - [ 0.0001935600000000, -0.0002287800000000, 0.0010472400000000 ] - [ 0.0001359900000000, 0.0001873200000000, 0.0005586200000000 ] - [ -0.0000108000000000, -0.0001905300000000, -0.0007202300000000 ] - [ -0.0000504600000000, 0.0000954300000000, -0.0008990200000000 ] - [ 0.0001602900000000, -0.0002744000000000, -0.0007480200000000 ] - [ 0.0000816600000000, -0.0001158000000000, -0.0008805500000000 ] - [ -0.0002489200000000, -0.0002879400000000, 0.0006017900000000 ] - [ -0.0000562700000000, -0.0001360600000000, 0.0008205600000000 ] - [ 0.0001498500000000, 0.0002285200000000, -0.0007169000000000 ] - [ 0.0001497000000000, 0.0002292200000000, -0.0007170200000000 ] - [ 0.0000885000000000, -0.0001044000000000, 0.0010212500000000 ] - [ 0.0001058400000000, -0.0001100600000000, 0.0010209900000000 ] - [ -0.0000778900000000, 0.0000618800000000, 0.0010631700000000 ] - [ -0.0000804900000000, 0.0000657800000000, 0.0010518600000000 ] - [ -0.0001548800000000, -0.0002448100000000, -0.0007123400000000 ] - [ -0.0001542700000000, -0.0002481600000000, -0.0007149800000000 ] - [ 0.0000045500000000, 0.0002527000000000, 0.0010475200000000 ] - [ 0.0003388900000000, 0.0004605400000000, 0.0005607700000000 ] - [ -0.0002124100000000, 0.0003920200000000, -0.0006366000000000 ] - [ -0.0002362400000000, 0.0004358600000000, -0.0005971300000000 ] - [ 0.0000276700000000, -0.0000438400000000, -0.0006953300000000 ] - [ 0.0003041800000000, -0.0004112300000000, -0.0006149500000000 ] - [ -0.0003626800000000, -0.0000262900000000, 0.0010537100000000 ] - [ 0.0006834600000000, 0.0005807400000000, 0.0020307300000000 ] - [ 0.0001643200000000, 0.0003368500000000, -0.0010040000000000 ] - [ 0.0001441200000000, 0.0002360600000000, -0.0010043400000000 ] - [ 0.0001844100000000, -0.0003494900000000, 0.0005683300000000 ] - [ 0.0001590600000000, -0.0003629700000000, 0.0005684500000000 ] - [ -0.0003142600000000, 0.0006343700000000, 0.0004947600000000 ] - [ -0.0000885800000000, 0.0004652600000000, 0.0006085200000000 ] - [ 0.0001883400000000, 0.0006132700000000, -0.0015270300000000 ] - [ -0.0001054300000000, 0.0003429900000000, -0.0013778900000000 ] - [ 0.0001118200000000, 0.0001486000000000, 0.0010388900000000 ] - [ 0.0000804800000000, 0.0000890800000000, 0.0010290000000000 ] - [ -0.0001040500000000, 0.0003280800000000, -0.0006370300000000 ] - [ -0.0002892300000000, 0.0003772500000000, -0.0005968900000000 ] - [ 0.0001322300000000, -0.0001308400000000, -0.0007481800000000 ] - [ 0.0000890000000000, -0.0001062000000000, -0.0008809800000000 ] - [ -0.0000680300000000, -0.0000311000000000, 0.0010518600000000 ] - [ -0.0000851000000000, -0.0000467400000000, 0.0010344100000000 ] - [ -0.0121200100000000, 0.0091952900000000, 0.0109230400000000 ] - [ 0.0002691300000000, -0.0002962100000000, 0.0002977800000000 ] - [ 0.0000046300000000, 0.0000210800000000, -0.0000557900000000 ] - [ 0.0000189300000000, 0.0000311000000000, -0.0000483800000000 ] - [ -0.0000031800000000, -0.0000065800000000, -0.0000547800000000 ] - [ -0.0000023700000000, -0.0000048600000000, -0.0000546100000000 ] - [ 0.0000280800000000, 0.0000220300000000, 0.0000751600000000 ] - [ -0.0000432000000000, 0.0000608900000000, -0.0000594400000000 ] - [ 0.0000031800000000, 0.0000064800000000, -0.0000577500000000 ] - [ 0.0000023400000000, 0.0000051200000000, -0.0000567400000000 ] - [ 0.0000537900000000, -0.0001234600000000, -0.0001755000000000 ] - [ 0.0000434100000000, -0.0000568700000000, -0.0000683300000000 ] - [ 0.0000477900000000, -0.0000872300000000, 0.0001462600000000 ] - [ 0.0000360800000000, -0.0000648300000000, 0.0001415300000000 ] - [ -0.0000090200000000, -0.0000261400000000, -0.0000608100000000 ] - [ -0.0000217800000000, -0.0000361600000000, -0.0000565700000000 ] - [ 0.0000192300000000, 0.0000082200000000, -0.0008068000000000 ] - [ -0.0000201300000000, 0.0000040900000000, -0.0008093400000000 ] - [ 0.0000614500000000, 0.0000833200000000, -0.0002718400000000 ] - [ -0.0000152000000000, 0.0000240500000000, 0.0004643600000000 ] - [ 0.0003994200000000, 0.0002776900000000, 0.0015154500000000 ] - [ -0.0008617000000000, -0.0003186200000000, 0.0011286100000000 ] - [ 0.0006922500000000, -0.0002692300000000, 0.0011931200000000 ] - [ -0.0002974200000000, 0.0003600200000000, -0.0004765700000000 ] - [ -0.0000129200000000, -0.0001828200000000, -0.0004102100000000 ] - [ 0.0000365000000000, -0.0001847900000000, -0.0003872600000000 ] - [ 0.0000207800000000, -0.0001019900000000, 0.0004295200000000 ] - [ -0.0000379400000000, -0.0001272700000000, 0.0004394700000000 ] - [ 0.0000003700000000, 0.0000005800000000, 0.0003874500000000 ] - [ -0.0000021000000000, 0.0000009100000000, 0.0003937400000000 ] - [ -0.0000038400000000, 0.0000053000000000, -0.0007682000000000 ] - [ 0.0000012300000000, 0.0000041900000000, -0.0007127900000000 ] - [ -0.0007061200000000, -0.0006438100000000, 0.0016897200000000 ] - [ -0.0002970200000000, 0.0002062100000000, -0.0003324700000000 ] - [ -0.0000729800000000, 0.0001193800000000, 0.0002933400000000 ] - [ 0.0001224700000000, 0.0001122500000000, 0.0003412300000000 ] - [ 0.0000019300000000, -0.0000000400000000, 0.0003835400000000 ] - [ -0.0000000400000000, -0.0000013700000000, 0.0003900300000000 ] - [ 0.0000063500000000, -0.0000057400000000, -0.0008311800000000 ] - [ -0.0000024400000000, -0.0000015400000000, -0.0008352800000000 ] - [ 0.0000022300000000, -0.0000052400000000, -0.0007704100000000 ] - [ -0.0000014900000000, -0.0000053500000000, -0.0007580400000000 ] - [ 0.0000281500000000, 0.0000070100000000, 0.0006356100000000 ] - [ -0.0000196000000000, -0.0000170900000000, 0.0006262400000000 ] - [ 0.0003602400000000, 0.0000467500000000, 0.0013285600000000 ] - [ -0.0003083300000000, -0.0003013700000000, 0.0008961700000000 ] - [ -0.0004279200000000, -0.0007980100000000, -0.0008209100000000 ] - [ 0.0003016600000000, -0.0003302700000000, -0.0005185800000000 ] - [ 0.0410037100000000, 0.0467729200000000, 0.0654053100000000 ] - [ -0.0004137100000000, -0.0002469700000000, 0.0013170600000000 ] - [ 0.0000226300000000, 0.0000662900000000, -0.0001831600000000 ] - [ -0.0001608400000000, 0.0001554700000000, -0.0001590100000000 ] - [ 0.0000199000000000, -0.0000279000000000, -0.0001712800000000 ] - [ 0.0000080900000000, -0.0000223900000000, -0.0001695200000000 ] - [ 0.0001650500000000, 0.0004178500000000, 0.0000547100000000 ] - [ -0.0000935800000000, -0.0000906300000000, 0.0000147900000000 ] - [ -0.0000180400000000, 0.0000281700000000, -0.0001808400000000 ] - [ -0.0000098200000000, 0.0000220500000000, -0.0001784200000000 ] - [ 0.0002070800000000, -0.0001406200000000, -0.0002797000000000 ] - [ -0.0005663400000000, -0.0005430600000000, -0.0002930600000000 ] - [ -0.0002753200000000, -0.0003077000000000, 0.0006920600000000 ] - [ -0.0002501900000000, -0.0002883500000000, 0.0003956400000000 ] - [ 0.0000204000000000, -0.0000965000000000, -0.0002020700000000 ] - [ 0.0001463000000000, -0.0001625800000000, -0.0001812600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0341761800000000, 0.0613526600000000, 0.0808496100000000 ] - [ -0.0002285100000000, 0.0004702400000000, -0.0004714800000000 ] - [ 0.0002224700000000, -0.0080277400000000, -0.0050826200000000 ] - [ -0.0004362400000000, 0.0000138000000000, 0.0013337700000000 ] - [ -0.0049346700000000, 0.0018914900000000, -0.0033533200000000 ] - [ 0.0014724400000000, 0.0003821100000000, 0.0004583300000000 ] - [ -0.0021321000000000, -0.0024478400000000, 0.0091116300000000 ] - [ -0.0009262400000000, -0.0004335400000000, 0.0003572600000000 ] - [ 0.0001702800000000, 0.0002773800000000, 0.0007118000000000 ] - [ 0.0001413600000000, 0.0002628200000000, 0.0007218100000000 ] - [ -0.0001288700000000, 0.0001611800000000, -0.0010337100000000 ] - [ -0.0001591800000000, 0.0002153900000000, -0.0008539800000000 ] - [ 0.0001474900000000, -0.0000188700000000, -0.0010588500000000 ] - [ -0.0000518500000000, 0.0000665300000000, -0.0011389700000000 ] - [ -0.0001183700000000, -0.0001587600000000, 0.0007183600000000 ] - [ -0.0001613700000000, -0.0002265900000000, 0.0007298700000000 ] - [ 0.0000885800000000, 0.0000806600000000, -0.0010346100000000 ] - [ 0.0000843500000000, 0.0000758400000000, -0.0010306300000000 ] - [ 0.0001623700000000, -0.0002597200000000, 0.0006994300000000 ] - [ 0.0001563500000000, -0.0002546800000000, 0.0007124500000000 ] - [ -0.0001336800000000, 0.0002118500000000, 0.0007437200000000 ] - [ -0.0001489600000000, 0.0002149400000000, 0.0007404400000000 ] - [ -0.0000905200000000, -0.0000943000000000, -0.0010316200000000 ] - [ -0.0000917300000000, -0.0000971300000000, -0.0010261900000000 ] - [ 0.0000435900000000, 0.0005515400000000, 0.0007051200000000 ] - [ 0.0001075600000000, 0.0001354800000000, 0.0011932200000000 ] - [ -0.0002301600000000, 0.0005157100000000, -0.0010339700000000 ] - [ -0.0001881800000000, 0.0002238400000000, -0.0008533300000000 ] - [ 0.0000781400000000, -0.0000451700000000, -0.0010055700000000 ] - [ 0.0001577300000000, -0.0002050700000000, -0.0008718000000000 ] - [ 0.0000103400000000, -0.0000309600000000, 0.0011525200000000 ] - [ -0.0001826500000000, -0.0001834700000000, 0.0009343300000000 ] - [ 0.0000886600000000, 0.0000914700000000, -0.0010371500000000 ] - [ 0.0000894100000000, 0.0000912200000000, -0.0010377500000000 ] - [ 0.0001508500000000, -0.0002168800000000, 0.0007300400000000 ] - [ 0.0001337500000000, -0.0002115000000000, 0.0007297400000000 ] - [ -0.0001625400000000, 0.0002603500000000, 0.0006871400000000 ] - [ -0.0001589100000000, 0.0002561000000000, 0.0006993200000000 ] - [ -0.0000846300000000, -0.0000764900000000, -0.0010422800000000 ] - [ -0.0000846400000000, -0.0000723500000000, -0.0010387400000000 ] - [ 0.0002353200000000, 0.0000676500000000, 0.0007058900000000 ] - [ -0.0001008100000000, -0.0001412100000000, 0.0011951200000000 ] - [ -0.0000258100000000, -0.0000733600000000, -0.0011178700000000 ] - [ -0.0000024100000000, -0.0001161200000000, -0.0011574100000000 ] - [ 0.0002132600000000, -0.0002804500000000, -0.0010579400000000 ] - [ -0.0000660100000000, 0.0000920700000000, -0.0011384500000000 ] - [ 0.0001259400000000, -0.0002957800000000, 0.0006997600000000 ] - [ -0.0009312400000000, -0.0009056200000000, -0.0002896000000000 ] - [ 0.0000758900000000, -0.0000159500000000, -0.0007466100000000 ] - [ 0.0000944100000000, 0.0000842800000000, -0.0007468100000000 ] - [ 0.0000539600000000, 0.0000318800000000, 0.0011862300000000 ] - [ 0.0000797700000000, 0.0000462000000000, 0.0011868800000000 ] - [ 0.0000747500000000, -0.0003140200000000, 0.0012589800000000 ] - [ -0.0001508300000000, -0.0001456400000000, 0.0011448600000000 ] - [ -0.0004282200000000, -0.0009356100000000, -0.0002209400000000 ] - [ -0.0001350400000000, -0.0006655400000000, -0.0003720500000000 ] - [ 0.0001271700000000, 0.0001724700000000, 0.0007128600000000 ] - [ 0.0001598400000000, 0.0002316300000000, 0.0007220600000000 ] - [ -0.0001345100000000, -0.0000086700000000, -0.0011175700000000 ] - [ 0.0000508400000000, -0.0000588200000000, -0.0011571400000000 ] - [ 0.0001071500000000, -0.0001907000000000, -0.0010050600000000 ] - [ 0.0001504200000000, -0.0002154700000000, -0.0008720300000000 ] - [ -0.0001714600000000, -0.0002902800000000, 0.0006997200000000 ] - [ -0.0001543000000000, -0.0002751100000000, 0.0007167300000000 ] - [ 0.0118291800000000, -0.0089599200000000, -0.0108285500000000 ] - [ -0.0002682300000000, 0.0002960900000000, -0.0002985500000000 ] - [ -0.0000048800000000, -0.0000212200000000, 0.0000560500000000 ] - [ -0.0000186800000000, -0.0000309200000000, 0.0000490400000000 ] - [ 0.0000032400000000, 0.0000066500000000, 0.0000553900000000 ] - [ 0.0000020300000000, 0.0000051500000000, 0.0000549800000000 ] - [ -0.0000284800000000, -0.0000228600000000, -0.0000757800000000 ] - [ 0.0000435800000000, -0.0000620300000000, 0.0000603000000000 ] - [ -0.0000034700000000, -0.0000065400000000, 0.0000582500000000 ] - [ -0.0000019300000000, -0.0000049300000000, 0.0000572700000000 ] - [ -0.0000539900000000, 0.0001247600000000, 0.0001759700000000 ] - [ -0.0000437700000000, 0.0000576800000000, 0.0000692400000000 ] - [ -0.0000479600000000, 0.0000875000000000, -0.0001469000000000 ] - [ -0.0000360600000000, 0.0000647800000000, -0.0001427700000000 ] - [ 0.0000083400000000, 0.0000257500000000, 0.0000613300000000 ] - [ 0.0000227800000000, 0.0000358700000000, 0.0000565600000000 ] - [ -0.0000193800000000, -0.0000077300000000, -0.0003641300000000 ] - [ 0.0000199100000000, -0.0000037500000000, -0.0003644500000000 ] - [ -0.0000612500000000, -0.0000826300000000, 0.0014493100000000 ] - [ 0.0000141400000000, -0.0000232100000000, 0.0007149300000000 ] - [ -0.0004041400000000, -0.0002763900000000, -0.0003512400000000 ] - [ 0.0008687100000000, 0.0003188700000000, 0.0000373500000000 ] - [ -0.0006900200000000, 0.0002240200000000, -0.0023125000000000 ] - [ 0.0002965200000000, -0.0003635500000000, -0.0006991000000000 ] - [ 0.0000132700000000, 0.0001835800000000, -0.0007672000000000 ] - [ -0.0000371600000000, 0.0001853800000000, -0.0007905600000000 ] - [ -0.0000211400000000, 0.0001022600000000, 0.0007472000000000 ] - [ 0.0000377500000000, 0.0001280000000000, 0.0007368200000000 ] - [ -0.0000005700000000, -0.0000008600000000, 0.0007896100000000 ] - [ 0.0000024400000000, -0.0000014500000000, 0.0007834300000000 ] - [ 0.0000044500000000, -0.0000053200000000, -0.0004055500000000 ] - [ -0.0000010900000000, -0.0000044400000000, -0.0004615900000000 ] - [ 0.0007664900000000, 0.0007039800000000, -0.0029888900000000 ] - [ 0.0002981100000000, -0.0002072900000000, -0.0008445700000000 ] - [ 0.0000740300000000, -0.0001197400000000, 0.0008844500000000 ] - [ -0.0001249100000000, -0.0001122600000000, 0.0008374600000000 ] - [ -0.0000019800000000, 0.0000005000000000, 0.0007936800000000 ] - [ 0.0000002000000000, 0.0000015700000000, 0.0007877400000000 ] - [ -0.0000058400000000, 0.0000058800000000, -0.0003423300000000 ] - [ 0.0000025100000000, 0.0000017200000000, -0.0003381200000000 ] - [ -0.0000020200000000, 0.0000049400000000, -0.0004028300000000 ] - [ 0.0000012100000000, 0.0000052000000000, -0.0004151100000000 ] - [ -0.0000284800000000, -0.0000071400000000, 0.0005390600000000 ] - [ 0.0000191800000000, 0.0000165400000000, 0.0005488100000000 ] - [ -0.0003582900000000, -0.0000468100000000, -0.0001596100000000 ] - [ 0.0003069200000000, 0.0003029000000000, 0.0002740900000000 ] - [ 0.0004270500000000, 0.0007982800000000, -0.0003527200000000 ] - [ -0.0003008800000000, 0.0003346700000000, -0.0006557800000000 ] - [ -0.0397676100000000, -0.0454274100000000, -0.0646017300000000 ] - [ 0.0003866900000000, 0.0002493200000000, -0.0013297000000000 ] - [ -0.0000218800000000, -0.0000672900000000, 0.0001850500000000 ] - [ 0.0001608200000000, -0.0001561600000000, 0.0001605300000000 ] - [ -0.0000200400000000, 0.0000279700000000, 0.0001729000000000 ] - [ -0.0000080100000000, 0.0000225800000000, 0.0001711400000000 ] - [ -0.0001643100000000, -0.0004219000000000, -0.0000556200000000 ] - [ 0.0000918700000000, 0.0000887700000000, -0.0000137300000000 ] - [ 0.0000182000000000, -0.0000282900000000, 0.0001824400000000 ] - [ 0.0000096400000000, -0.0000220500000000, 0.0001800600000000 ] - [ -0.0002091500000000, 0.0001432000000000, 0.0002811100000000 ] - [ 0.0005686900000000, 0.0005445300000000, 0.0002925300000000 ] - [ 0.0002776700000000, 0.0003070400000000, -0.0006945000000000 ] - [ 0.0002511100000000, 0.0002884100000000, -0.0003988300000000 ] - [ -0.0000205600000000, 0.0000971700000000, 0.0002031600000000 ] - [ -0.0001465600000000, 0.0001632100000000, 0.0001827300000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0088398400000000, -0.0122641900000000, -0.0130520100000000 ] - [ 0.0000495500000000, 0.0004930900000000, -0.0006189700000000 ] - [ 0.0088398400000000, 0.0122641900000000, 0.0130520100000000 ] - [ 0.0000495500000000, -0.0004930900000000, 0.0006189700000000 ] - [ -0.0001793600000000, -0.0001946800000000, 0.0011572900000000 ] - [ 0.0083225400000000, 0.0121845400000000, -0.0109010100000000 ] - [ -0.0001793600000000, 0.0001946800000000, -0.0011572900000000 ] - [ 0.0083225400000000, -0.0121845400000000, 0.0109010100000000 ] - [ 0.0001153100000000, 0.0001481200000000, 0.0008882100000000 ] - [ 0.0001027500000000, 0.0001336600000000, 0.0009012900000000 ] - [ -0.0001077700000000, 0.0001389900000000, -0.0009085300000000 ] - [ -0.0001249700000000, 0.0001497400000000, -0.0008363800000000 ] - [ 0.0001877400000000, -0.0001857800000000, -0.0008267400000000 ] - [ 0.0000848400000000, -0.0001655100000000, -0.0008350200000000 ] - [ -0.0000990600000000, -0.0001151000000000, 0.0008846400000000 ] - [ -0.0001167600000000, -0.0001591600000000, 0.0008984500000000 ] - [ 0.0001158900000000, 0.0001557000000000, -0.0008827200000000 ] - [ 0.0001140300000000, 0.0001552100000000, -0.0008827200000000 ] - [ 0.0001158900000000, -0.0001557000000000, 0.0008827200000000 ] - [ 0.0001140300000000, -0.0001552100000000, 0.0008827200000000 ] - [ -0.0001183000000000, 0.0001604700000000, 0.0008770800000000 ] - [ -0.0001161900000000, 0.0001600000000000, 0.0008771100000000 ] - [ -0.0001183000000000, -0.0001604700000000, -0.0008770800000000 ] - [ -0.0001161900000000, -0.0001600000000000, -0.0008771100000000 ] - [ 0.0001877400000000, 0.0001857800000000, 0.0008267400000000 ] - [ 0.0000848400000000, 0.0001655100000000, 0.0008350200000000 ] - [ -0.0000990600000000, 0.0001151000000000, -0.0008846400000000 ] - [ -0.0001167600000000, 0.0001591600000000, -0.0008984500000000 ] - [ 0.0001153100000000, -0.0001481200000000, -0.0008882100000000 ] - [ 0.0001027500000000, -0.0001336600000000, -0.0009012900000000 ] - [ -0.0001077700000000, -0.0001389900000000, 0.0009085300000000 ] - [ -0.0001249700000000, -0.0001497400000000, 0.0008363800000000 ] - [ 0.0001155800000000, 0.0001587900000000, -0.0008781400000000 ] - [ 0.0001183700000000, 0.0001604200000000, -0.0008768500000000 ] - [ 0.0001155800000000, -0.0001587900000000, 0.0008781400000000 ] - [ 0.0001183700000000, -0.0001604200000000, 0.0008768500000000 ] - [ -0.0001128800000000, 0.0001543600000000, 0.0008837600000000 ] - [ -0.0001167600000000, 0.0001572100000000, 0.0008813900000000 ] - [ -0.0001128800000000, -0.0001543600000000, -0.0008837600000000 ] - [ -0.0001167600000000, -0.0001572100000000, -0.0008813900000000 ] - [ 0.0001077400000000, 0.0001668800000000, 0.0009221400000000 ] - [ 0.0001251400000000, 0.0001771100000000, 0.0008510300000000 ] - [ -0.0001300800000000, 0.0001837300000000, -0.0008569500000000 ] - [ -0.0001170600000000, 0.0001681900000000, -0.0008707300000000 ] - [ 0.0001161000000000, -0.0001576300000000, -0.0008602400000000 ] - [ 0.0001332700000000, -0.0002010400000000, -0.0008746100000000 ] - [ -0.0001490800000000, -0.0001522100000000, 0.0009224700000000 ] - [ -0.0000444900000000, -0.0001296200000000, 0.0009339400000000 ] - [ 0.0000804800000000, 0.0001780400000000, -0.0008442300000000 ] - [ 0.0001764300000000, 0.0002516100000000, -0.0008302200000000 ] - [ 0.0000804800000000, -0.0001780400000000, 0.0008442300000000 ] - [ 0.0001764300000000, -0.0002516100000000, 0.0008302200000000 ] - [ -0.0000582000000000, 0.0000668300000000, 0.0009266300000000 ] - [ -0.0001517900000000, 0.0001388000000000, 0.0009148900000000 ] - [ -0.0000582000000000, -0.0000668300000000, -0.0009266300000000 ] - [ -0.0001517900000000, -0.0001388000000000, -0.0009148900000000 ] - [ 0.0001161000000000, 0.0001576300000000, 0.0008602400000000 ] - [ 0.0001332700000000, 0.0002010400000000, 0.0008746100000000 ] - [ -0.0001490800000000, 0.0001522100000000, -0.0009224700000000 ] - [ -0.0000444900000000, 0.0001296200000000, -0.0009339400000000 ] - [ 0.0001077400000000, -0.0001668800000000, -0.0009221400000000 ] - [ 0.0001251400000000, -0.0001771100000000, -0.0008510300000000 ] - [ -0.0001300800000000, -0.0001837300000000, 0.0008569500000000 ] - [ -0.0001170600000000, -0.0001681900000000, 0.0008707300000000 ] - [ -0.0801954300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006853700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000086500000000, 0.0000072600000000, -0.0000100800000000 ] - [ -0.0000023800000000, -0.0000003500000000, -0.0000083900000000 ] - [ -0.0000008200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000002900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000086500000000, -0.0000072600000000, 0.0000100800000000 ] - [ -0.0000023800000000, 0.0000003500000000, 0.0000083900000000 ] - [ 0.0000009500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000011400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000022900000000, 0.0000000600000000, -0.0000083900000000 ] - [ 0.0000081700000000, -0.0000062600000000, -0.0000086600000000 ] - [ 0.0000186800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000189600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000022900000000, -0.0000000600000000, 0.0000083900000000 ] - [ 0.0000081700000000, 0.0000062600000000, 0.0000086600000000 ] - [ -0.0000115300000000, -0.0000182300000000, -0.0005971000000000 ] - [ 0.0000158300000000, -0.0000185200000000, -0.0005972000000000 ] - [ 0.0000583800000000, -0.0001139500000000, 0.0008064800000000 ] - [ 0.0000565800000000, -0.0001139800000000, 0.0003882400000000 ] - [ 0.0001481000000000, -0.0000975700000000, 0.0006296900000000 ] - [ -0.0000872200000000, 0.0003497900000000, 0.0008779600000000 ] - [ -0.0000813300000000, -0.0003595900000000, -0.0003104600000000 ] - [ 0.0001464300000000, 0.0000987200000000, -0.0005648300000000 ] - [ -0.0000088800000000, -0.0000223600000000, -0.0005973600000000 ] - [ 0.0000140500000000, -0.0000371100000000, -0.0005970300000000 ] - [ -0.0000013800000000, -0.0000173900000000, 0.0005944300000000 ] - [ -0.0000015500000000, -0.0000177200000000, 0.0005998400000000 ] - [ 0.0000005800000000, 0.0000000700000000, 0.0006075300000000 ] - [ -0.0000004400000000, -0.0000000600000000, 0.0006024900000000 ] - [ -0.0000005700000000, 0.0000001500000000, -0.0005918300000000 ] - [ 0.0000005300000000, 0.0000001100000000, -0.0005868800000000 ] - [ 0.0000583800000000, 0.0001139500000000, -0.0008064800000000 ] - [ 0.0000565800000000, 0.0001139800000000, -0.0003882400000000 ] - [ -0.0000115300000000, 0.0000182300000000, 0.0005971000000000 ] - [ 0.0000158300000000, 0.0000185200000000, 0.0005972000000000 ] - [ -0.0000005700000000, -0.0000001500000000, 0.0005918300000000 ] - [ 0.0000005300000000, -0.0000001100000000, 0.0005868800000000 ] - [ 0.0000005800000000, -0.0000000700000000, -0.0006075300000000 ] - [ -0.0000004400000000, 0.0000000600000000, -0.0006024900000000 ] - [ -0.0000013800000000, 0.0000173900000000, -0.0005944300000000 ] - [ -0.0000015500000000, 0.0000177200000000, -0.0005998400000000 ] - [ -0.0000088800000000, 0.0000223600000000, 0.0005973600000000 ] - [ 0.0000140500000000, 0.0000371100000000, 0.0005970300000000 ] - [ -0.0000813300000000, 0.0003595900000000, 0.0003104600000000 ] - [ 0.0001464300000000, -0.0000987200000000, 0.0005648300000000 ] - [ 0.0001481000000000, 0.0000975700000000, -0.0006296900000000 ] - [ -0.0000872200000000, -0.0003497900000000, -0.0008779600000000 ] - [ 0.0229801500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0219924800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000484300000000, 0.0000228700000000, -0.0000272200000000 ] - [ 0.0000159100000000, 0.0000076500000000, -0.0000349800000000 ] - [ 0.0000040400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000040600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000484300000000, -0.0000228700000000, 0.0000272200000000 ] - [ 0.0000159100000000, -0.0000076500000000, 0.0000349800000000 ] - [ -0.0000057000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000012200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000167400000000, -0.0000066600000000, -0.0000337000000000 ] - [ -0.0000492100000000, -0.0000233700000000, -0.0000279600000000 ] - [ -0.0001680600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000494900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000167400000000, 0.0000066600000000, 0.0000337000000000 ] - [ -0.0000492100000000, 0.0000233700000000, 0.0000279600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0058352200000000, 0.0111178200000000, 0.0080856700000000 ] - [ 0.0002180600000000, 0.0003994900000000, -0.0011775400000000 ] - [ 0.0063872000000000, 0.0109043900000000, 0.0100695800000000 ] - [ 0.0000127100000000, 0.0000833300000000, 0.0005845200000000 ] - [ -0.0002180600000000, 0.0003994900000000, 0.0011775400000000 ] - [ 0.0058352200000000, 0.0111178200000000, -0.0080856700000000 ] - [ -0.0000127100000000, 0.0000833300000000, -0.0005845200000000 ] - [ -0.0063872000000000, 0.0109043900000000, -0.0100695800000000 ] - [ 0.0001055300000000, 0.0001310100000000, 0.0009059800000000 ] - [ 0.0001022400000000, 0.0001200100000000, 0.0009156900000000 ] - [ -0.0001001300000000, 0.0001335000000000, -0.0008576700000000 ] - [ -0.0001326200000000, 0.0001444200000000, -0.0008182200000000 ] - [ 0.0002184400000000, -0.0002057300000000, -0.0007561200000000 ] - [ 0.0000561000000000, -0.0001636900000000, -0.0008222600000000 ] - [ -0.0000773500000000, -0.0000758600000000, 0.0009014700000000 ] - [ -0.0001224700000000, -0.0001612900000000, 0.0009109000000000 ] - [ 0.0001131800000000, 0.0001502200000000, -0.0008872900000000 ] - [ 0.0001119300000000, 0.0001503500000000, -0.0008853400000000 ] - [ 0.0001190700000000, -0.0001651600000000, 0.0008734200000000 ] - [ 0.0001203100000000, -0.0001647700000000, 0.0008755700000000 ] - [ -0.0001119300000000, 0.0001503500000000, 0.0008853400000000 ] - [ -0.0001131800000000, 0.0001502200000000, 0.0008872900000000 ] - [ -0.0001203100000000, -0.0001647700000000, -0.0008755700000000 ] - [ -0.0001190700000000, -0.0001651600000000, -0.0008734200000000 ] - [ 0.0000131100000000, 0.0001088600000000, 0.0010051900000000 ] - [ 0.0001767300000000, 0.0001521000000000, 0.0009378500000000 ] - [ -0.0001543400000000, 0.0002387700000000, -0.0008595600000000 ] - [ -0.0001094700000000, 0.0001537800000000, -0.0008498600000000 ] - [ 0.0001263600000000, -0.0001842200000000, -0.0008547500000000 ] - [ 0.0001303000000000, -0.0001965600000000, -0.0008441600000000 ] - [ -0.0001319600000000, -0.0001817600000000, 0.0009029300000000 ] - [ -0.0000995400000000, -0.0001710900000000, 0.0009418800000000 ] - [ 0.0001188700000000, 0.0001689400000000, -0.0008749500000000 ] - [ 0.0001202900000000, 0.0001687900000000, -0.0008740700000000 ] - [ 0.0001144900000000, -0.0001476500000000, 0.0008846600000000 ] - [ 0.0001116900000000, -0.0001463700000000, 0.0008867800000000 ] - [ -0.0001202900000000, 0.0001687900000000, 0.0008740700000000 ] - [ -0.0001188700000000, 0.0001689400000000, 0.0008749500000000 ] - [ -0.0001116900000000, -0.0001463700000000, -0.0008867800000000 ] - [ -0.0001144900000000, -0.0001476500000000, -0.0008846600000000 ] - [ 0.0001326200000000, 0.0001444200000000, 0.0008182200000000 ] - [ 0.0001001300000000, 0.0001335000000000, 0.0008576700000000 ] - [ -0.0001022400000000, 0.0001200100000000, -0.0009156900000000 ] - [ -0.0001055300000000, 0.0001310100000000, -0.0009059800000000 ] - [ 0.0001224700000000, -0.0001612900000000, -0.0009109000000000 ] - [ 0.0000773500000000, -0.0000758600000000, -0.0009014700000000 ] - [ -0.0000561000000000, -0.0001636900000000, 0.0008222600000000 ] - [ -0.0002184400000000, -0.0002057300000000, 0.0007561200000000 ] - [ 0.0001135400000000, 0.0000128900000000, -0.0009443700000000 ] - [ 0.0000721300000000, 0.0000052400000000, -0.0009663000000000 ] - [ 0.0001193200000000, -0.0003045500000000, 0.0008148100000000 ] - [ 0.0001627400000000, -0.0003134400000000, 0.0007916500000000 ] - [ -0.0000721300000000, 0.0000052400000000, 0.0009663000000000 ] - [ -0.0001135400000000, 0.0000128900000000, 0.0009443700000000 ] - [ -0.0001627400000000, -0.0003134400000000, -0.0007916500000000 ] - [ -0.0001193200000000, -0.0003045500000000, -0.0008148100000000 ] - [ 0.0001094700000000, 0.0001537800000000, 0.0008498600000000 ] - [ 0.0001543400000000, 0.0002387700000000, 0.0008595600000000 ] - [ -0.0001767300000000, 0.0001521000000000, -0.0009378500000000 ] - [ -0.0000131100000000, 0.0001088600000000, -0.0010051900000000 ] - [ 0.0000995400000000, -0.0001710900000000, -0.0009418800000000 ] - [ 0.0001319600000000, -0.0001817600000000, -0.0009029300000000 ] - [ -0.0001303000000000, -0.0001965600000000, 0.0008441600000000 ] - [ -0.0001263600000000, -0.0001842200000000, 0.0008547500000000 ] - [ 0.0000000000000000, -0.0308949800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000384300000000, 0.0000000000000000 ] - [ 0.0000066700000000, 0.0000077400000000, -0.0000205300000000 ] - [ -0.0000003000000000, 0.0000069400000000, -0.0000147800000000 ] - [ 0.0000000000000000, 0.0000052400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000050000000000, 0.0000000000000000 ] - [ -0.0000063600000000, 0.0000069800000000, -0.0000191800000000 ] - [ 0.0000002800000000, 0.0000070200000000, -0.0000146200000000 ] - [ -0.0000001100000000, -0.0000011600000000, 0.0000001800000000 ] - [ 0.0000001100000000, -0.0000011600000000, -0.0000001800000000 ] - [ 0.0000003000000000, 0.0000069400000000, 0.0000147800000000 ] - [ -0.0000066700000000, 0.0000077400000000, 0.0000205300000000 ] - [ -0.0000000600000000, 0.0000511800000000, -0.0000015400000000 ] - [ 0.0000000600000000, 0.0000511800000000, 0.0000015400000000 ] - [ -0.0000002800000000, 0.0000070200000000, 0.0000146200000000 ] - [ 0.0000063600000000, 0.0000069800000000, 0.0000191800000000 ] - [ -0.0000187900000000, -0.0000358200000000, -0.0005973200000000 ] - [ 0.0000260700000000, -0.0000322000000000, -0.0005971800000000 ] - [ 0.0000475000000000, -0.0002094200000000, 0.0009624300000000 ] - [ 0.0000477200000000, -0.0002101400000000, 0.0002327800000000 ] - [ -0.0001882300000000, 0.0001525500000000, 0.0005416400000000 ] - [ 0.0004304200000000, 0.0007274800000000, 0.0010290300000000 ] - [ -0.0004304200000000, 0.0007274800000000, -0.0010290300000000 ] - [ 0.0001882300000000, 0.0001525500000000, -0.0005416400000000 ] - [ 0.0000032800000000, 0.0000608300000000, -0.0005972600000000 ] - [ -0.0000124200000000, 0.0000639400000000, -0.0005969600000000 ] - [ 0.0000025600000000, 0.0000381800000000, 0.0005991900000000 ] - [ 0.0000024900000000, 0.0000379200000000, 0.0005957500000000 ] - [ 0.0000007200000000, 0.0000024600000000, 0.0006138800000000 ] - [ -0.0000005000000000, 0.0000013300000000, 0.0006078100000000 ] - [ 0.0000005000000000, 0.0000013300000000, -0.0006078100000000 ] - [ -0.0000007200000000, 0.0000024600000000, -0.0006138800000000 ] - [ -0.0000477200000000, -0.0002101400000000, -0.0002327800000000 ] - [ -0.0000475000000000, -0.0002094200000000, -0.0009624300000000 ] - [ 0.0000187900000000, -0.0000358200000000, 0.0005973200000000 ] - [ -0.0000260700000000, -0.0000322000000000, 0.0005971800000000 ] - [ -0.0000004600000000, 0.0000012700000000, 0.0005870200000000 ] - [ 0.0000006200000000, 0.0000021800000000, 0.0005811800000000 ] - [ -0.0000006200000000, 0.0000021800000000, -0.0005811800000000 ] - [ 0.0000004600000000, 0.0000012700000000, -0.0005870200000000 ] - [ -0.0000024900000000, 0.0000379200000000, -0.0005957500000000 ] - [ -0.0000025600000000, 0.0000381800000000, -0.0005991900000000 ] - [ -0.0000032800000000, 0.0000608300000000, 0.0005972600000000 ] - [ 0.0000124200000000, 0.0000639400000000, 0.0005969600000000 ] - [ 0.0004395500000000, 0.0007450000000000, 0.0001564600000000 ] - [ -0.0001882700000000, 0.0001535500000000, 0.0006531400000000 ] - [ 0.0001882700000000, 0.0001535500000000, -0.0006531400000000 ] - [ -0.0004395500000000, 0.0007450000000000, -0.0001564600000000 ] - [ -0.0000329700000000, -0.0082304900000000, -0.0058001400000000 ] - [ 0.0000329700000000, -0.0082304900000000, 0.0058001400000000 ] - [ -0.0000566400000000, 0.0000349800000000, -0.0000550600000000 ] - [ 0.0000249200000000, 0.0000154900000000, -0.0000528700000000 ] - [ -0.0000000700000000, 0.0000156400000000, 0.0000005000000000 ] - [ 0.0000000700000000, 0.0000156400000000, -0.0000005000000000 ] - [ 0.0000567300000000, 0.0000358800000000, -0.0000551200000000 ] - [ -0.0000254700000000, 0.0000154700000000, -0.0000518100000000 ] - [ 0.0000000000000000, -0.0000144800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000118700000000, 0.0000000000000000 ] - [ -0.0000249200000000, 0.0000154900000000, 0.0000528700000000 ] - [ 0.0000566400000000, 0.0000349800000000, 0.0000550600000000 ] - [ 0.0000000000000000, 0.0002111600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002083900000000, 0.0000000000000000 ] - [ 0.0000254700000000, 0.0000154700000000, 0.0000518100000000 ] - [ -0.0000567300000000, 0.0000358800000000, 0.0000551200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0055453800000000, 0.0093728100000000, 0.0099516700000000 ] - [ 0.0002619700000000, -0.0001060600000000, -0.0005756400000000 ] - [ 0.0060974700000000, 0.0092637000000000, 0.0118033300000000 ] - [ -0.0000160900000000, -0.0004286500000000, 0.0011752500000000 ] - [ 0.0000160900000000, 0.0004286500000000, 0.0011752500000000 ] - [ -0.0060974700000000, -0.0092637000000000, 0.0118033300000000 ] - [ -0.0002619700000000, 0.0001060600000000, -0.0005756400000000 ] - [ 0.0055453800000000, -0.0093728100000000, 0.0099516700000000 ] - [ 0.0001308000000000, 0.0002100800000000, 0.0008174700000000 ] - [ 0.0001434200000000, 0.0002029300000000, 0.0008217900000000 ] - [ -0.0001532000000000, 0.0002129800000000, -0.0007994500000000 ] - [ -0.0001045500000000, 0.0001687100000000, -0.0009349100000000 ] - [ 0.0000426200000000, 0.0000094900000000, -0.0010509500000000 ] - [ 0.0001327700000000, -0.0001221600000000, -0.0009441700000000 ] - [ -0.0001417400000000, -0.0001741600000000, 0.0008220000000000 ] - [ -0.0001219400000000, -0.0001677900000000, 0.0008298300000000 ] - [ 0.0001109200000000, 0.0001344700000000, -0.0009301600000000 ] - [ 0.0001118200000000, 0.0001349200000000, -0.0009294900000000 ] - [ 0.0001337700000000, -0.0001877300000000, 0.0008231800000000 ] - [ 0.0001330000000000, -0.0001875500000000, 0.0008236600000000 ] - [ -0.0001330000000000, 0.0001875500000000, 0.0008236600000000 ] - [ -0.0001337700000000, 0.0001877300000000, 0.0008231800000000 ] - [ -0.0001118200000000, -0.0001349200000000, -0.0009294900000000 ] - [ -0.0001109200000000, -0.0001344700000000, -0.0009301600000000 ] - [ 0.0002016200000000, 0.0003308700000000, 0.0007033900000000 ] - [ 0.0001112500000000, 0.0001996500000000, 0.0008095500000000 ] - [ -0.0001031200000000, 0.0001481000000000, -0.0009313000000000 ] - [ -0.0001225800000000, 0.0001543600000000, -0.0009236400000000 ] - [ 0.0001135700000000, -0.0001119800000000, -0.0009361100000000 ] - [ 0.0001001900000000, -0.0001190000000000, -0.0009319800000000 ] - [ -0.0000914500000000, -0.0001091400000000, 0.0009540500000000 ] - [ -0.0001399700000000, -0.0001531900000000, 0.0008185100000000 ] - [ 0.0001109700000000, 0.0001341400000000, -0.0009317700000000 ] - [ 0.0001110700000000, 0.0001338600000000, -0.0009330400000000 ] - [ 0.0001339200000000, -0.0001883800000000, 0.0008213100000000 ] - [ 0.0001332800000000, -0.0001879900000000, 0.0008206600000000 ] - [ -0.0001332800000000, 0.0001879900000000, 0.0008206600000000 ] - [ -0.0001339200000000, 0.0001883800000000, 0.0008213100000000 ] - [ -0.0001110700000000, -0.0001338600000000, -0.0009330400000000 ] - [ -0.0001109700000000, -0.0001341400000000, -0.0009317700000000 ] - [ 0.0001399700000000, 0.0001531900000000, 0.0008185100000000 ] - [ 0.0000914500000000, 0.0001091400000000, 0.0009540500000000 ] - [ -0.0001001900000000, 0.0001190000000000, -0.0009319800000000 ] - [ -0.0001135700000000, 0.0001119800000000, -0.0009361100000000 ] - [ 0.0001225800000000, -0.0001543600000000, -0.0009236400000000 ] - [ 0.0001031200000000, -0.0001481000000000, -0.0009313000000000 ] - [ -0.0001112500000000, -0.0001996500000000, 0.0008095500000000 ] - [ -0.0002016200000000, -0.0003308700000000, 0.0007033900000000 ] - [ 0.0000555900000000, 0.0002301800000000, -0.0007324400000000 ] - [ 0.0002383100000000, 0.0003518100000000, -0.0007287100000000 ] - [ 0.0001890300000000, -0.0000923900000000, 0.0010205100000000 ] - [ 0.0000064500000000, 0.0000299800000000, 0.0010248600000000 ] - [ -0.0000064500000000, -0.0000299800000000, 0.0010248600000000 ] - [ -0.0001890300000000, 0.0000923900000000, 0.0010205100000000 ] - [ -0.0002383100000000, -0.0003518100000000, -0.0007287100000000 ] - [ -0.0000555900000000, -0.0002301800000000, -0.0007324400000000 ] - [ 0.0001219400000000, 0.0001677900000000, 0.0008298300000000 ] - [ 0.0001417400000000, 0.0001741600000000, 0.0008220000000000 ] - [ -0.0001327700000000, 0.0001221600000000, -0.0009441700000000 ] - [ -0.0000426200000000, -0.0000094900000000, -0.0010509500000000 ] - [ 0.0001045500000000, -0.0001687100000000, -0.0009349100000000 ] - [ 0.0001532000000000, -0.0002129800000000, -0.0007994500000000 ] - [ -0.0001434200000000, -0.0002029300000000, 0.0008217900000000 ] - [ -0.0001308000000000, -0.0002100800000000, 0.0008174700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0275277300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000407700000000 ] - [ -0.0000087700000000, -0.0000191500000000, 0.0000130800000000 ] - [ -0.0000082700000000, -0.0000148000000000, 0.0000376400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000214200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000214000000000 ] - [ 0.0000091500000000, -0.0000198900000000, 0.0000144400000000 ] - [ 0.0000081100000000, -0.0000147500000000, 0.0000375300000000 ] - [ 0.0000002900000000, -0.0000002200000000, 0.0000220400000000 ] - [ -0.0000002900000000, 0.0000002200000000, 0.0000220400000000 ] - [ -0.0000081100000000, 0.0000147500000000, 0.0000375300000000 ] - [ -0.0000091500000000, 0.0000198900000000, 0.0000144400000000 ] - [ 0.0000001700000000, 0.0000015500000000, -0.0000641000000000 ] - [ -0.0000001700000000, -0.0000015500000000, -0.0000641000000000 ] - [ 0.0000082700000000, 0.0000148000000000, 0.0000376400000000 ] - [ 0.0000087700000000, 0.0000191500000000, 0.0000130800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004934500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005073800000000 ] - [ 0.0001303000000000, -0.0001073500000000, 0.0008236700000000 ] - [ -0.0001303000000000, 0.0001073500000000, 0.0008236700000000 ] - [ -0.0002175300000000, 0.0001353500000000, 0.0005457800000000 ] - [ 0.0004110600000000, 0.0004105300000000, 0.0003648300000000 ] - [ 0.0004138200000000, -0.0004149700000000, -0.0008042400000000 ] - [ -0.0002165400000000, -0.0001346000000000, -0.0006252100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006285800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006200100000000 ] - [ -0.0000020400000000, 0.0000008100000000, 0.0006492400000000 ] - [ 0.0000020400000000, -0.0000008100000000, 0.0006492400000000 ] - [ 0.0000003100000000, 0.0000005900000000, 0.0006580900000000 ] - [ 0.0000004100000000, -0.0000001000000000, 0.0006601700000000 ] - [ 0.0000003600000000, 0.0000000400000000, -0.0005120100000000 ] - [ 0.0000003600000000, -0.0000006800000000, -0.0005140600000000 ] - [ -0.0001306500000000, -0.0001085200000000, -0.0003470800000000 ] - [ 0.0001306500000000, 0.0001085200000000, -0.0003470800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006772000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006649000000000 ] - [ -0.0000004100000000, 0.0000001000000000, 0.0006601700000000 ] - [ -0.0000003100000000, -0.0000005900000000, 0.0006580900000000 ] - [ -0.0000003600000000, 0.0000006800000000, -0.0005140600000000 ] - [ -0.0000003600000000, -0.0000000400000000, -0.0005120100000000 ] - [ 0.0000021200000000, 0.0000007900000000, -0.0005231200000000 ] - [ -0.0000021200000000, -0.0000007900000000, -0.0005231200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005440400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005524500000000 ] - [ -0.0004110600000000, -0.0004105300000000, 0.0003648300000000 ] - [ 0.0002175300000000, -0.0001353500000000, 0.0005457800000000 ] - [ 0.0002165400000000, 0.0001346000000000, -0.0006252100000000 ] - [ -0.0004138200000000, 0.0004149700000000, -0.0008042400000000 ] - [ -0.0000341400000000, -0.0062222800000000, -0.0085692700000000 ] - [ 0.0000341400000000, 0.0062222800000000, -0.0085692700000000 ] - [ 0.0001197500000000, -0.0001168400000000, 0.0000443200000000 ] - [ -0.0000183700000000, -0.0000150200000000, 0.0000757200000000 ] - [ 0.0000000400000000, 0.0000004700000000, 0.0000620300000000 ] - [ -0.0000000400000000, -0.0000004700000000, 0.0000620300000000 ] - [ -0.0001196800000000, -0.0001169700000000, 0.0000445800000000 ] - [ 0.0000183600000000, -0.0000156300000000, 0.0000768900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000623100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000651800000000 ] - [ -0.0000183600000000, 0.0000156300000000, 0.0000768900000000 ] - [ 0.0001196800000000, 0.0001169700000000, 0.0000445800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003566100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001123300000000 ] - [ 0.0000183700000000, 0.0000150200000000, 0.0000757200000000 ] - [ -0.0001197500000000, 0.0001168400000000, 0.0000443200000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001347200000000, 0.0001694600000000, -0.0008599100000000 ] - [ 0.0000985500000000, 0.0001460000000000, -0.0008994800000000 ] - [ 0.0001547500000000, -0.0001718600000000, 0.0009512900000000 ] - [ 0.0000888800000000, -0.0001656400000000, 0.0007545400000000 ] - [ -0.0001541800000000, 0.0001556000000000, 0.0010016600000000 ] - [ -0.0000888000000000, 0.0001495900000000, 0.0008043700000000 ] - [ -0.0001447800000000, -0.0001756500000000, -0.0008589500000000 ] - [ -0.0001087600000000, -0.0001523200000000, -0.0008985000000000 ] - [ 0.0006681900000000, 0.0006336900000000, 0.0005168100000000 ] - [ -0.0003754100000000, -0.0002123500000000, 0.0011839100000000 ] - [ -0.0003161600000000, 0.0006004300000000, -0.0004535600000000 ] - [ 0.0001005600000000, -0.0001252800000000, -0.0011803700000000 ] - [ 0.0012065200000000, -0.0005762900000000, -0.0001824900000000 ] - [ -0.0005218900000000, 0.0002515800000000, -0.0011756000000000 ] - [ 0.0033701300000000, -0.0014037400000000, 0.0012663000000000 ] - [ -0.0004593100000000, -0.0009668400000000, 0.0000117300000000 ] - [ 0.0001617700000000, 0.0001561800000000, -0.0008927600000000 ] - [ 0.0000684300000000, 0.0001935300000000, -0.0008430200000000 ] - [ 0.0001121200000000, -0.0001341900000000, 0.0008493100000000 ] - [ 0.0001109400000000, -0.0001624400000000, 0.0008969400000000 ] - [ -0.0001322000000000, 0.0001589900000000, 0.0008580900000000 ] - [ -0.0001314500000000, 0.0001876200000000, 0.0009056600000000 ] - [ -0.0001744700000000, -0.0001275700000000, -0.0009162500000000 ] - [ -0.0000817700000000, -0.0001654800000000, -0.0008663200000000 ] - [ 0.0001199600000000, 0.0001631200000000, 0.0008757300000000 ] - [ 0.0001141400000000, 0.0001600300000000, 0.0008776700000000 ] - [ -0.0001252900000000, 0.0001593300000000, -0.0008854000000000 ] - [ -0.0001269600000000, 0.0001616500000000, -0.0008768500000000 ] - [ 0.0001209600000000, -0.0001617000000000, -0.0008831700000000 ] - [ 0.0001131800000000, -0.0001604900000000, -0.0008781300000000 ] - [ -0.0001267200000000, -0.0001603000000000, 0.0008782300000000 ] - [ -0.0001266600000000, -0.0001619600000000, 0.0008756200000000 ] - [ -0.0002107300000000, -0.0000241500000000, -0.0011785600000000 ] - [ 0.0016270100000000, 0.0014211400000000, -0.0016031800000000 ] - [ 0.0000424200000000, -0.0001373200000000, 0.0008916900000000 ] - [ 0.0002627900000000, -0.0002092200000000, 0.0008175500000000 ] - [ 0.0000211100000000, 0.0001097000000000, 0.0009399800000000 ] - [ -0.0002025700000000, 0.0001850500000000, 0.0008624800000000 ] - [ 0.0013845700000000, 0.0011104200000000, -0.0001304100000000 ] - [ -0.0004529000000000, -0.0003445100000000, -0.0005833300000000 ] - [ 0.0001166300000000, 0.0001593400000000, 0.0008798200000000 ] - [ 0.0001164300000000, 0.0001608800000000, 0.0008772600000000 ] - [ -0.0001301100000000, 0.0001609300000000, -0.0008806100000000 ] - [ -0.0001223600000000, 0.0001598200000000, -0.0008752600000000 ] - [ 0.0001166000000000, -0.0001599800000000, -0.0008815800000000 ] - [ 0.0001178900000000, -0.0001622600000000, -0.0008730300000000 ] - [ -0.0001290700000000, -0.0001611900000000, 0.0008778200000000 ] - [ -0.0001233100000000, -0.0001581900000000, 0.0008797600000000 ] - [ 0.0001075500000000, 0.0001511300000000, -0.0008806800000000 ] - [ 0.0001268600000000, 0.0001755500000000, -0.0008772400000000 ] - [ 0.0000752300000000, -0.0001345100000000, 0.0009156500000000 ] - [ 0.0001501600000000, -0.0001665000000000, 0.0008567400000000 ] - [ -0.0000929700000000, 0.0001547900000000, 0.0008985900000000 ] - [ -0.0001681700000000, 0.0001868300000000, 0.0008397500000000 ] - [ -0.0001165100000000, -0.0001459600000000, -0.0008813600000000 ] - [ -0.0001357800000000, -0.0001702900000000, -0.0008779400000000 ] - [ -0.0001808800000000, -0.0006213800000000, 0.0017404800000000 ] - [ 0.0035122000000000, -0.0009916000000000, 0.0004642500000000 ] - [ -0.0007666100000000, 0.0005736100000000, -0.0005815600000000 ] - [ 0.0009574500000000, -0.0002538100000000, -0.0015653900000000 ] - [ 0.0003434300000000, -0.0004479200000000, -0.0005772200000000 ] - [ -0.0000716400000000, 0.0002819000000000, -0.0013085800000000 ] - [ -0.0006218100000000, -0.0005357100000000, 0.0005684300000000 ] - [ 0.0004235500000000, 0.0003115900000000, 0.0012358300000000 ] - [ -0.0000167100000000, -0.0000188800000000, -0.0000008700000000 ] - [ 0.0000110700000000, 0.0000263400000000, -0.0000009800000000 ] - [ 0.0001410200000000, -0.0001875700000000, -0.0002152500000000 ] - [ -0.0000892200000000, 0.0004333600000000, 0.0004098400000000 ] - [ -0.0000137200000000, 0.0000032800000000, -0.0000008200000000 ] - [ 0.0000087100000000, -0.0000125000000000, -0.0000008700000000 ] - [ -0.0000041200000000, 0.0000006300000000, -0.0000006100000000 ] - [ -0.0000058400000000, -0.0000007200000000, -0.0000006500000000 ] - [ 0.0000523600000000, -0.0000465100000000, 0.0001294900000000 ] - [ 0.0000530700000000, -0.0000484500000000, -0.0001316500000000 ] - [ -0.0000058300000000, -0.0000007200000000, -0.0000012800000000 ] - [ -0.0000041800000000, 0.0000007300000000, -0.0000013100000000 ] - [ -0.0000062900000000, -0.0000025000000000, -0.0000031500000000 ] - [ -0.0000062400000000, -0.0000024200000000, 0.0000013800000000 ] - [ -0.0000898400000000, 0.0004364100000000, -0.0004147600000000 ] - [ 0.0001431200000000, -0.0001886100000000, 0.0002185300000000 ] - [ -0.0104957700000000, 0.0058651300000000, -0.0004515000000000 ] - [ 0.0009992300000000, -0.0000562600000000, -0.0005839700000000 ] - [ 0.0005139600000000, 0.0000356600000000, -0.0005538500000000 ] - [ 0.0005137600000000, 0.0000360300000000, 0.0017107800000000 ] - [ 0.0000055500000000, -0.0000040700000000, 0.0005735200000000 ] - [ -0.0000153700000000, 0.0000032600000000, 0.0005855700000000 ] - [ -0.0000095900000000, -0.0000114500000000, -0.0007116300000000 ] - [ 0.0000156700000000, 0.0000109500000000, -0.0005044200000000 ] - [ -0.0000066900000000, 0.0000013200000000, -0.0005842200000000 ] - [ -0.0000030400000000, 0.0000001100000000, -0.0005842600000000 ] - [ -0.0000044500000000, 0.0000016800000000, 0.0005914200000000 ] - [ -0.0000044600000000, 0.0000017100000000, 0.0005730200000000 ] - [ 0.0001260100000000, 0.0000764300000000, 0.0007851800000000 ] - [ -0.0001594000000000, -0.0004808200000000, 0.0000184100000000 ] - [ -0.0000098300000000, 0.0000292000000000, -0.0005420200000000 ] - [ 0.0000158400000000, -0.0000042000000000, -0.0006068800000000 ] - [ -0.0000046700000000, -0.0000006600000000, -0.0005894400000000 ] - [ -0.0000047100000000, -0.0000006600000000, -0.0005791400000000 ] - [ -0.0000040600000000, -0.0000003400000000, 0.0005818400000000 ] - [ -0.0000020900000000, -0.0000042600000000, 0.0005822000000000 ] - [ -0.0001634300000000, -0.0004791200000000, 0.0011468700000000 ] - [ 0.0001266500000000, 0.0000760900000000, 0.0003813200000000 ] - [ 0.0000155000000000, -0.0000037700000000, -0.0005615200000000 ] - [ -0.0000092700000000, 0.0000302900000000, -0.0006270000000000 ] - [ -0.0000042000000000, -0.0000431400000000, -0.0005364100000000 ] - [ -0.0000035800000000, -0.0000437100000000, -0.0006314400000000 ] - [ -0.0002234100000000, -0.0001378800000000, 0.0005820800000000 ] - [ 0.0002109900000000, 0.0000526700000000, 0.0005820700000000 ] - [ -0.0000153600000000, 0.0000034200000000, 0.0005786700000000 ] - [ 0.0000055700000000, -0.0000039300000000, 0.0005907000000000 ] - [ 0.0000156700000000, 0.0000110700000000, -0.0006640500000000 ] - [ -0.0000094800000000, -0.0000110800000000, -0.0004559800000000 ] - [ -0.0000218400000000, 0.0000214400000000, -0.0000516000000000 ] - [ -0.0000215200000000, 0.0000212300000000, 0.0000492900000000 ] - [ -0.0013008700000000, -0.0024885700000000, -0.0020383700000000 ] - [ 0.0013985300000000, 0.0008812800000000, 0.0011004500000000 ] - [ -0.0000093100000000, -0.0000218800000000, 0.0000132800000000 ] - [ -0.0000088300000000, -0.0000217600000000, -0.0000148300000000 ] - [ -0.0000079900000000, 0.0000000300000000, 0.0000014400000000 ] - [ -0.0000022800000000, 0.0000001100000000, -0.0000011700000000 ] - [ -0.0017142900000000, -0.0012133300000000, -0.0000087600000000 ] - [ 0.0004740500000000, 0.0003521600000000, 0.0000010400000000 ] - [ -0.0000024200000000, 0.0000002300000000, -0.0000009100000000 ] - [ -0.0000079600000000, 0.0000000500000000, -0.0000035900000000 ] - [ -0.0000398000000000, 0.0000126700000000, -0.0000009600000000 ] - [ 0.0000450100000000, -0.0000332300000000, -0.0000009600000000 ] - [ 0.0014090700000000, 0.0008878300000000, -0.0011056400000000 ] - [ -0.0012939400000000, -0.0024806800000000, 0.0020310800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001423700000000, 0.0002188700000000, -0.0008696100000000 ] - [ 0.0001275300000000, 0.0001981600000000, -0.0008737900000000 ] - [ 0.0000448400000000, -0.0000117300000000, 0.0009968900000000 ] - [ 0.0000808500000000, -0.0000276000000000, 0.0009894200000000 ] - [ -0.0001632300000000, 0.0002938300000000, 0.0007648400000000 ] - [ -0.0001990800000000, 0.0003096100000000, 0.0007577700000000 ] - [ -0.0001166800000000, -0.0001237500000000, -0.0008813300000000 ] - [ -0.0001017400000000, -0.0001028900000000, -0.0008856200000000 ] - [ 0.0000647800000000, -0.0008102500000000, 0.0008334600000000 ] - [ -0.0000127600000000, -0.0002718800000000, 0.0011784300000000 ] - [ 0.0003617500000000, -0.0007231000000000, -0.0016741100000000 ] - [ -0.0000826000000000, -0.0003044200000000, -0.0012111800000000 ] - [ 0.0000470300000000, 0.0005317200000000, -0.0006441400000000 ] - [ 0.0000399100000000, 0.0002346900000000, -0.0012388400000000 ] - [ -0.0022706400000000, 0.0014538300000000, 0.0011420700000000 ] - [ -0.0005451700000000, -0.0001030700000000, 0.0005556300000000 ] - [ -0.0000103900000000, -0.0000923500000000, -0.0010614500000000 ] - [ 0.0001122200000000, -0.0000728600000000, -0.0010630700000000 ] - [ 0.0001708900000000, -0.0003082200000000, 0.0008838200000000 ] - [ 0.0001380300000000, -0.0002344600000000, 0.0008599900000000 ] - [ -0.0001065500000000, 0.0000882000000000, 0.0008934500000000 ] - [ -0.0000733400000000, 0.0000137100000000, 0.0008694800000000 ] - [ -0.0001324000000000, -0.0003942200000000, -0.0006929600000000 ] - [ -0.0002538900000000, -0.0004137200000000, -0.0006951300000000 ] - [ 0.0001232300000000, 0.0001619600000000, 0.0008774100000000 ] - [ 0.0001223700000000, 0.0001615700000000, 0.0008786200000000 ] - [ -0.0001216700000000, 0.0001604500000000, -0.0008834700000000 ] - [ -0.0001235700000000, 0.0001622800000000, -0.0008791100000000 ] - [ 0.0001219500000000, -0.0001633100000000, -0.0008828400000000 ] - [ 0.0001228000000000, -0.0001638700000000, -0.0008819300000000 ] - [ -0.0001231800000000, -0.0001655700000000, 0.0008781700000000 ] - [ -0.0001220300000000, -0.0001631200000000, 0.0008785200000000 ] - [ 0.0002357100000000, 0.0004016700000000, -0.0006717600000000 ] - [ 0.0011633000000000, 0.0019418200000000, -0.0015386000000000 ] - [ 0.0000557500000000, -0.0000723400000000, 0.0009012100000000 ] - [ 0.0001982100000000, 0.0000794300000000, 0.0009613600000000 ] - [ -0.0000436100000000, 0.0003981800000000, 0.0007950700000000 ] - [ -0.0001894400000000, 0.0002490900000000, 0.0008537000000000 ] - [ 0.0009282900000000, 0.0016210300000000, -0.0001904500000000 ] - [ -0.0000083100000000, 0.0000810800000000, -0.0010845800000000 ] - [ 0.0001221000000000, 0.0001583900000000, 0.0008761900000000 ] - [ 0.0001206000000000, 0.0001556600000000, 0.0008766900000000 ] - [ -0.0001210900000000, 0.0001575300000000, -0.0008736100000000 ] - [ -0.0001220300000000, 0.0001582800000000, -0.0008724900000000 ] - [ 0.0001209600000000, -0.0001599400000000, -0.0008756900000000 ] - [ 0.0001223500000000, -0.0001616300000000, -0.0008715500000000 ] - [ -0.0001215900000000, -0.0001599200000000, 0.0008761400000000 ] - [ -0.0001208700000000, -0.0001597100000000, 0.0008772700000000 ] - [ 0.0001137800000000, 0.0001182800000000, -0.0008828200000000 ] - [ 0.0001030900000000, 0.0000983800000000, -0.0008827600000000 ] - [ 0.0001960600000000, -0.0003028300000000, 0.0007500200000000 ] - [ 0.0001566400000000, -0.0002955800000000, 0.0007755700000000 ] - [ -0.0000872700000000, 0.0000259600000000, 0.0009795100000000 ] - [ -0.0000479300000000, 0.0000188000000000, 0.0010048100000000 ] - [ -0.0001410200000000, -0.0002235000000000, -0.0008722700000000 ] - [ -0.0001305500000000, -0.0002038400000000, -0.0008721000000000 ] - [ -0.0002852400000000, 0.0002336900000000, 0.0011928200000000 ] - [ -0.0020947100000000, 0.0018212600000000, 0.0005875600000000 ] - [ -0.0002047000000000, 0.0005568600000000, -0.0005160700000000 ] - [ -0.0002046400000000, 0.0008786500000000, -0.0011375200000000 ] - [ 0.0001608500000000, -0.0006237100000000, -0.0005464200000000 ] - [ 0.0006118500000000, -0.0010451400000000, -0.0000780900000000 ] - [ -0.0002582800000000, -0.0005933200000000, 0.0005746800000000 ] - [ -0.0001748900000000, -0.0011381000000000, 0.0009274600000000 ] - [ -0.0000181700000000, -0.0000389200000000, -0.0000002400000000 ] - [ -0.0000187100000000, -0.0000355500000000, -0.0000002700000000 ] - [ -0.0000996500000000, 0.0001505900000000, 0.0001370500000000 ] - [ 0.0003496200000000, 0.0007234100000000, 0.0004061300000000 ] - [ -0.0000223800000000, 0.0000579400000000, -0.0000002100000000 ] - [ -0.0000368100000000, 0.0000608400000000, 0.0000000100000000 ] - [ 0.0000000200000000, -0.0000015400000000, 0.0000002600000000 ] - [ -0.0000002400000000, -0.0000022200000000, -0.0000002900000000 ] - [ 0.0001135900000000, -0.0002123700000000, 0.0001076100000000 ] - [ 0.0001144400000000, -0.0002140600000000, -0.0001082600000000 ] - [ -0.0000002200000000, -0.0000021700000000, -0.0000003500000000 ] - [ 0.0000000700000000, -0.0000014600000000, -0.0000009900000000 ] - [ 0.0000177000000000, 0.0000343400000000, -0.0000011400000000 ] - [ 0.0000175100000000, 0.0000342900000000, 0.0000005600000000 ] - [ 0.0003597400000000, 0.0007405200000000, -0.0004194100000000 ] - [ -0.0000971100000000, 0.0001475200000000, -0.0001330400000000 ] - [ 0.0058651400000000, -0.0143795000000000, -0.0004869600000000 ] - [ -0.0000564200000000, -0.0007074100000000, -0.0005843000000000 ] - [ -0.0000371300000000, -0.0008471000000000, 0.0006141500000000 ] - [ -0.0000349300000000, -0.0008466700000000, 0.0005574700000000 ] - [ -0.0000039300000000, -0.0000030600000000, 0.0006101500000000 ] - [ 0.0000033900000000, -0.0000007100000000, 0.0006104900000000 ] - [ -0.0000297200000000, 0.0000132200000000, -0.0001870300000000 ] - [ 0.0000042500000000, -0.0000084600000000, -0.0003578900000000 ] - [ 0.0000012700000000, 0.0000031200000000, -0.0005851100000000 ] - [ 0.0000000900000000, 0.0000020700000000, -0.0005852100000000 ] - [ -0.0000017900000000, 0.0000042500000000, 0.0005792900000000 ] - [ -0.0000018800000000, 0.0000043500000000, 0.0005898800000000 ] - [ 0.0000762300000000, 0.0000605800000000, 0.0008899300000000 ] - [ -0.0004818100000000, 0.0008442800000000, 0.0017455900000000 ] - [ 0.0000113200000000, 0.0000122800000000, -0.0005065000000000 ] - [ -0.0000109500000000, -0.0000091900000000, -0.0005350200000000 ] - [ -0.0000006400000000, -0.0000055800000000, -0.0005848300000000 ] - [ -0.0000007900000000, -0.0000056100000000, -0.0005856900000000 ] - [ 0.0000001700000000, 0.0000013100000000, 0.0005839300000000 ] - [ 0.0000040600000000, -0.0000076500000000, 0.0005842500000000 ] - [ -0.0004782500000000, 0.0008420100000000, -0.0005679800000000 ] - [ 0.0000764600000000, 0.0000619200000000, 0.0002804300000000 ] - [ -0.0000108200000000, -0.0000078000000000, -0.0006353200000000 ] - [ 0.0000115500000000, 0.0000141300000000, -0.0006643100000000 ] - [ -0.0000426300000000, 0.0006545300000000, -0.0006141000000000 ] - [ -0.0000443600000000, 0.0006547200000000, -0.0005549900000000 ] - [ 0.0001377200000000, 0.0007026200000000, 0.0005830700000000 ] - [ -0.0000528800000000, 0.0005301500000000, 0.0005842500000000 ] - [ 0.0000033700000000, -0.0000006400000000, 0.0005582300000000 ] - [ -0.0000038500000000, -0.0000030000000000, 0.0005585600000000 ] - [ 0.0000043100000000, -0.0000085600000000, -0.0008122600000000 ] - [ -0.0000296100000000, 0.0000133100000000, -0.0009838700000000 ] - [ 0.0000929300000000, -0.0001574600000000, -0.0000039700000000 ] - [ 0.0000928300000000, -0.0001573200000000, 0.0000031200000000 ] - [ -0.0015667700000000, 0.0038177100000000, 0.0021963400000000 ] - [ 0.0007393400000000, 0.0006975200000000, 0.0006208300000000 ] - [ 0.0001402700000000, 0.0002565000000000, 0.0000341100000000 ] - [ 0.0001399000000000, 0.0002567000000000, -0.0000337700000000 ] - [ -0.0000003200000000, -0.0000013800000000, 0.0000015400000000 ] - [ 0.0000013000000000, -0.0000036700000000, -0.0000001400000000 ] - [ -0.0014247700000000, -0.0016746300000000, -0.0000083500000000 ] - [ -0.0000480000000000, -0.0002608500000000, 0.0000002800000000 ] - [ 0.0000010300000000, -0.0000033300000000, -0.0000007300000000 ] - [ -0.0000003800000000, -0.0000011100000000, -0.0000025000000000 ] - [ -0.0000733100000000, 0.0001476600000000, -0.0000004700000000 ] - [ -0.0001072300000000, 0.0001577800000000, -0.0000004400000000 ] - [ 0.0007444900000000, 0.0006996400000000, -0.0006209000000000 ] - [ -0.0016026500000000, 0.0038541900000000, -0.0022333300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000743100000000, 0.0000465100000000, -0.0010927200000000 ] - [ 0.0000583000000000, 0.0000261900000000, -0.0010941800000000 ] - [ 0.0002039500000000, -0.0002708100000000, 0.0005920300000000 ] - [ 0.0001141400000000, -0.0002131500000000, 0.0006395700000000 ] - [ -0.0001141400000000, 0.0002131500000000, 0.0006395700000000 ] - [ -0.0002039500000000, 0.0002708100000000, 0.0005920300000000 ] - [ -0.0000583000000000, -0.0000261900000000, -0.0010941800000000 ] - [ -0.0000743100000000, -0.0000465100000000, -0.0010927200000000 ] - [ -0.0001340900000000, -0.0002599800000000, 0.0016311800000000 ] - [ 0.0000582000000000, -0.0000606000000000, 0.0011986800000000 ] - [ 0.0002704700000000, -0.0002065000000000, -0.0011064900000000 ] - [ -0.0003160500000000, 0.0001700000000000, -0.0008019900000000 ] - [ 0.0007381200000000, -0.0008868100000000, 0.0008494600000000 ] - [ 0.0001204600000000, -0.0002585600000000, -0.0007599600000000 ] - [ 0.0001245800000000, 0.0005238800000000, 0.0018183600000000 ] - [ -0.0003455500000000, -0.0001080200000000, 0.0014307800000000 ] - [ 0.0000766200000000, 0.0000688700000000, -0.0006930900000000 ] - [ 0.0002013600000000, 0.0001686800000000, -0.0006702400000000 ] - [ 0.0000362700000000, 0.0000216800000000, 0.0009377100000000 ] - [ 0.0001311700000000, -0.0000830600000000, 0.0009276900000000 ] - [ -0.0001311700000000, 0.0000830600000000, 0.0009276900000000 ] - [ -0.0000362700000000, -0.0000216800000000, 0.0009377100000000 ] - [ -0.0002013600000000, -0.0001686800000000, -0.0006702400000000 ] - [ -0.0000766200000000, -0.0000688700000000, -0.0006930900000000 ] - [ 0.0001493800000000, 0.0002327400000000, 0.0006827700000000 ] - [ 0.0001562800000000, 0.0002447200000000, 0.0006882000000000 ] - [ -0.0000788900000000, 0.0000165900000000, -0.0011161900000000 ] - [ -0.0000272500000000, -0.0000015700000000, -0.0011207300000000 ] - [ 0.0000941800000000, -0.0001121400000000, -0.0010530400000000 ] - [ 0.0001043500000000, -0.0001248100000000, -0.0009966100000000 ] - [ -0.0001628300000000, -0.0002725300000000, 0.0006863000000000 ] - [ -0.0001546600000000, -0.0002660600000000, 0.0006924500000000 ] - [ -0.0000648700000000, 0.0003520500000000, -0.0006160400000000 ] - [ -0.0003663600000000, -0.0005293800000000, 0.0015317200000000 ] - [ -0.0000865200000000, -0.0002472300000000, 0.0007637500000000 ] - [ 0.0006172400000000, -0.0009559000000000, 0.0000264200000000 ] - [ -0.0006172400000000, 0.0009559000000000, 0.0000264200000000 ] - [ 0.0000865200000000, 0.0002472300000000, 0.0007637500000000 ] - [ 0.0003663600000000, 0.0005293800000000, 0.0015317200000000 ] - [ 0.0000648700000000, -0.0003520500000000, -0.0006160400000000 ] - [ 0.0001546600000000, 0.0002660600000000, 0.0006924500000000 ] - [ 0.0001628300000000, 0.0002725300000000, 0.0006863000000000 ] - [ -0.0001043500000000, 0.0001248100000000, -0.0009966100000000 ] - [ -0.0000941800000000, 0.0001121400000000, -0.0010530400000000 ] - [ 0.0000272500000000, 0.0000015700000000, -0.0011207300000000 ] - [ 0.0000788900000000, -0.0000165900000000, -0.0011161900000000 ] - [ -0.0001562800000000, -0.0002447200000000, 0.0006882000000000 ] - [ -0.0001493800000000, -0.0002327400000000, 0.0006827700000000 ] - [ 0.0000822600000000, 0.0000814900000000, -0.0010428300000000 ] - [ 0.0000891700000000, 0.0000940100000000, -0.0010539600000000 ] - [ 0.0001677500000000, -0.0002519500000000, 0.0007380600000000 ] - [ 0.0001369100000000, -0.0002556000000000, 0.0007274100000000 ] - [ -0.0001369100000000, 0.0002556000000000, 0.0007274100000000 ] - [ -0.0001677500000000, 0.0002519500000000, 0.0007380600000000 ] - [ -0.0000891700000000, -0.0000940100000000, -0.0010539600000000 ] - [ -0.0000822600000000, -0.0000814900000000, -0.0010428300000000 ] - [ 0.0003455500000000, 0.0001080200000000, 0.0014307800000000 ] - [ -0.0001245800000000, -0.0005238800000000, 0.0018183600000000 ] - [ -0.0001204600000000, 0.0002585600000000, -0.0007599600000000 ] - [ -0.0007381200000000, 0.0008868100000000, 0.0008494600000000 ] - [ 0.0003160500000000, -0.0001700000000000, -0.0008019900000000 ] - [ -0.0002704700000000, 0.0002065000000000, -0.0011064900000000 ] - [ -0.0000582000000000, 0.0000606000000000, 0.0011986800000000 ] - [ 0.0001340900000000, 0.0002599800000000, 0.0016311800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000996200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000848300000000 ] - [ 0.0000319000000000, -0.0000555100000000, -0.0000326600000000 ] - [ 0.0002827300000000, 0.0004353200000000, -0.0002128700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000357700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000265200000000 ] - [ 0.0000100400000000, 0.0000163000000000, 0.0000781800000000 ] - [ 0.0000056800000000, 0.0000103300000000, 0.0000806600000000 ] - [ 0.0002089400000000, -0.0003648200000000, 0.0002458700000000 ] - [ -0.0002089400000000, 0.0003648200000000, 0.0002458700000000 ] - [ -0.0000056800000000, -0.0000103300000000, 0.0000806600000000 ] - [ -0.0000100400000000, -0.0000163000000000, 0.0000781800000000 ] - [ -0.0000026200000000, -0.0000015900000000, 0.0000694400000000 ] - [ 0.0000026200000000, 0.0000015900000000, 0.0000694400000000 ] - [ -0.0002827300000000, -0.0004353200000000, -0.0002128700000000 ] - [ -0.0000319000000000, 0.0000555100000000, -0.0000326600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0174849000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012789400000000 ] - [ -0.0011281500000000, -0.0000283900000000, 0.0015447200000000 ] - [ 0.0011281500000000, 0.0000283900000000, 0.0015447200000000 ] - [ -0.0000087500000000, 0.0000257900000000, 0.0008554000000000 ] - [ 0.0000036000000000, 0.0000261400000000, 0.0008597100000000 ] - [ -0.0000424400000000, 0.0000784800000000, -0.0002332000000000 ] - [ 0.0000228000000000, 0.0000500900000000, -0.0004412200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003530600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003617700000000 ] - [ 0.0000089800000000, 0.0000053700000000, 0.0007316700000000 ] - [ -0.0000089800000000, -0.0000053700000000, 0.0007316700000000 ] - [ 0.0002025000000000, 0.0003056700000000, 0.0000749700000000 ] - [ -0.0005656600000000, 0.0011593400000000, 0.0003708200000000 ] - [ 0.0001281200000000, 0.0003995000000000, -0.0002327200000000 ] - [ -0.0000801500000000, 0.0002277400000000, -0.0004414200000000 ] - [ 0.0000051100000000, -0.0000006900000000, -0.0003146300000000 ] - [ -0.0000051100000000, 0.0000006900000000, -0.0003146300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010666600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009036700000000 ] - [ 0.0005656600000000, -0.0011593400000000, 0.0003708200000000 ] - [ -0.0002025000000000, -0.0003056700000000, 0.0000749700000000 ] - [ 0.0000801500000000, -0.0002277400000000, -0.0004414200000000 ] - [ -0.0001281200000000, -0.0003995000000000, -0.0002327200000000 ] - [ -0.0000471400000000, 0.0000295700000000, -0.0010508300000000 ] - [ 0.0000471400000000, -0.0000295700000000, -0.0010508300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006786300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006707300000000 ] - [ -0.0000036000000000, -0.0000261400000000, 0.0008597100000000 ] - [ 0.0000087500000000, -0.0000257900000000, 0.0008554000000000 ] - [ -0.0000228000000000, -0.0000500900000000, -0.0004412200000000 ] - [ 0.0000424400000000, -0.0000784800000000, -0.0002332000000000 ] - [ -0.0000460400000000, 0.0000264500000000, 0.0002727400000000 ] - [ 0.0000460400000000, -0.0000264500000000, 0.0002727400000000 ] - [ -0.0019479000000000, 0.0026936200000000, -0.0008078500000000 ] - [ 0.0003353100000000, 0.0001354900000000, 0.0000341700000000 ] - [ 0.0000939400000000, -0.0000079100000000, -0.0001121500000000 ] - [ -0.0000939400000000, 0.0000079100000000, -0.0001121500000000 ] - [ -0.0000215500000000, 0.0000459500000000, 0.0002381000000000 ] - [ -0.0000613000000000, 0.0000693000000000, 0.0002257300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054804900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001287900000000 ] - [ 0.0000613000000000, -0.0000693000000000, 0.0002257300000000 ] - [ 0.0000215500000000, -0.0000459500000000, 0.0002381000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001962000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001948000000000 ] - [ -0.0003353100000000, -0.0001354900000000, 0.0000341700000000 ] - [ 0.0019479000000000, -0.0026936200000000, -0.0008078500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001575200000000, 0.0002691800000000, -0.0006675200000000 ] - [ 0.0001730900000000, 0.0002891500000000, -0.0006664900000000 ] - [ 0.0000274600000000, -0.0000450700000000, 0.0011678300000000 ] - [ 0.0001174700000000, -0.0001027700000000, 0.0011209800000000 ] - [ -0.0001174700000000, 0.0001027700000000, 0.0011209800000000 ] - [ -0.0000274600000000, 0.0000450700000000, 0.0011678300000000 ] - [ -0.0001730900000000, -0.0002891500000000, -0.0006664900000000 ] - [ -0.0001575200000000, -0.0002691800000000, -0.0006675200000000 ] - [ 0.0003660500000000, 0.0005750100000000, 0.0001281500000000 ] - [ 0.0001744500000000, 0.0003764300000000, 0.0005617200000000 ] - [ -0.0005014200000000, 0.0005203200000000, -0.0006539300000000 ] - [ 0.0000840700000000, 0.0001459200000000, -0.0009575900000000 ] - [ -0.0004987800000000, 0.0005230000000000, -0.0026712100000000 ] - [ 0.0001118600000000, -0.0000561200000000, -0.0010005200000000 ] - [ -0.0003730700000000, -0.0008352200000000, -0.0000625000000000 ] - [ 0.0001119700000000, -0.0002125800000000, 0.0003257300000000 ] - [ 0.0001556700000000, 0.0002478000000000, -0.0010647200000000 ] - [ 0.0000311400000000, 0.0001477700000000, -0.0010880000000000 ] - [ 0.0001950900000000, -0.0003368200000000, 0.0008227000000000 ] - [ 0.0001008400000000, -0.0002329400000000, 0.0008323500000000 ] - [ -0.0001008400000000, 0.0002329400000000, 0.0008323500000000 ] - [ -0.0001950900000000, 0.0003368200000000, 0.0008227000000000 ] - [ -0.0000311400000000, -0.0001477700000000, -0.0010880000000000 ] - [ -0.0001556700000000, -0.0002478000000000, -0.0010647200000000 ] - [ 0.0000831200000000, 0.0000840100000000, 0.0010760800000000 ] - [ 0.0000773400000000, 0.0000731000000000, 0.0010698400000000 ] - [ -0.0001535300000000, 0.0002997700000000, -0.0006431600000000 ] - [ -0.0002045500000000, 0.0003172000000000, -0.0006394400000000 ] - [ 0.0001382100000000, -0.0002046400000000, -0.0007060500000000 ] - [ 0.0001293500000000, -0.0001932000000000, -0.0007613700000000 ] - [ -0.0000702600000000, -0.0000448400000000, 0.0010718600000000 ] - [ -0.0000776900000000, -0.0000509700000000, 0.0010663700000000 ] - [ 0.0002960200000000, -0.0000343400000000, -0.0011420000000000 ] - [ 0.0005608100000000, 0.0008088000000000, -0.0031605500000000 ] - [ 0.0003194900000000, -0.0000700600000000, 0.0009950700000000 ] - [ -0.0003837900000000, 0.0006366600000000, 0.0017288300000000 ] - [ 0.0003837900000000, -0.0006366600000000, 0.0017288300000000 ] - [ -0.0003194900000000, 0.0000700600000000, 0.0009950700000000 ] - [ -0.0005608100000000, -0.0008088000000000, -0.0031605500000000 ] - [ -0.0002960200000000, 0.0000343400000000, -0.0011420000000000 ] - [ 0.0000776900000000, 0.0000509700000000, 0.0010663700000000 ] - [ 0.0000702600000000, 0.0000448400000000, 0.0010718600000000 ] - [ -0.0001293500000000, 0.0001932000000000, -0.0007613700000000 ] - [ -0.0001382100000000, 0.0002046400000000, -0.0007060500000000 ] - [ 0.0002045500000000, -0.0003172000000000, -0.0006394400000000 ] - [ 0.0001535300000000, -0.0002997700000000, -0.0006431600000000 ] - [ -0.0000773400000000, -0.0000731000000000, 0.0010698400000000 ] - [ -0.0000831200000000, -0.0000840100000000, 0.0010760800000000 ] - [ 0.0001504300000000, 0.0002351900000000, -0.0007166900000000 ] - [ 0.0001452700000000, 0.0002246800000000, -0.0007040400000000 ] - [ 0.0000651800000000, -0.0000657800000000, 0.0010199300000000 ] - [ 0.0000975700000000, -0.0000637400000000, 0.0010287800000000 ] - [ -0.0000975700000000, 0.0000637400000000, 0.0010287800000000 ] - [ -0.0000651800000000, 0.0000657800000000, 0.0010199300000000 ] - [ -0.0001452700000000, -0.0002246800000000, -0.0007040400000000 ] - [ -0.0001504300000000, -0.0002351900000000, -0.0007166900000000 ] - [ -0.0001119700000000, 0.0002125800000000, 0.0003257300000000 ] - [ 0.0003730700000000, 0.0008352200000000, -0.0000625000000000 ] - [ -0.0001118600000000, 0.0000561200000000, -0.0010005200000000 ] - [ 0.0004987800000000, -0.0005230000000000, -0.0026712100000000 ] - [ -0.0000840700000000, -0.0001459200000000, -0.0009575900000000 ] - [ 0.0005014200000000, -0.0005203200000000, -0.0006539300000000 ] - [ -0.0001744500000000, -0.0003764300000000, 0.0005617200000000 ] - [ -0.0003660500000000, -0.0005750100000000, 0.0001281500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000980700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000845400000000 ] - [ -0.0000325400000000, 0.0000560100000000, 0.0000335100000000 ] - [ -0.0002844400000000, -0.0004368200000000, 0.0002143100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000358100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000267400000000 ] - [ -0.0000100500000000, -0.0000162500000000, -0.0000780100000000 ] - [ -0.0000053200000000, -0.0000102900000000, -0.0000802600000000 ] - [ -0.0002094200000000, 0.0003646400000000, -0.0002439300000000 ] - [ 0.0002094200000000, -0.0003646400000000, -0.0002439300000000 ] - [ 0.0000053200000000, 0.0000102900000000, -0.0000802600000000 ] - [ 0.0000100500000000, 0.0000162500000000, -0.0000780100000000 ] - [ 0.0000026700000000, 0.0000017800000000, -0.0000689500000000 ] - [ -0.0000026700000000, -0.0000017800000000, -0.0000689500000000 ] - [ 0.0002844400000000, 0.0004368200000000, 0.0002143100000000 ] - [ 0.0000325400000000, -0.0000560100000000, 0.0000335100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0160375200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000828600000000 ] - [ 0.0011369400000000, 0.0000282600000000, -0.0003535200000000 ] - [ -0.0011369400000000, -0.0000282600000000, -0.0003535200000000 ] - [ 0.0000083600000000, -0.0000258300000000, 0.0003395600000000 ] - [ -0.0000032900000000, -0.0000261500000000, 0.0003349200000000 ] - [ 0.0000428300000000, -0.0000792000000000, -0.0009600800000000 ] - [ -0.0000230400000000, -0.0000498900000000, -0.0007519500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008400600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008309900000000 ] - [ -0.0000094100000000, -0.0000051400000000, 0.0004625000000000 ] - [ 0.0000094100000000, 0.0000051400000000, 0.0004625000000000 ] - [ -0.0002014400000000, -0.0003041300000000, 0.0011171600000000 ] - [ 0.0005630400000000, -0.0011544500000000, 0.0008203200000000 ] - [ -0.0001276100000000, -0.0003974600000000, -0.0009595400000000 ] - [ 0.0000798800000000, -0.0002268600000000, -0.0007523700000000 ] - [ -0.0000053700000000, 0.0000002900000000, -0.0008787500000000 ] - [ 0.0000053700000000, -0.0000002900000000, -0.0008787500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001297400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002913600000000 ] - [ -0.0005630400000000, 0.0011544500000000, 0.0008203200000000 ] - [ 0.0002014400000000, 0.0003041300000000, 0.0011171600000000 ] - [ -0.0000798800000000, 0.0002268600000000, -0.0007523700000000 ] - [ 0.0001276100000000, 0.0003974600000000, -0.0009595400000000 ] - [ 0.0000479000000000, -0.0000296200000000, -0.0001451100000000 ] - [ -0.0000479000000000, 0.0000296200000000, -0.0001451100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005163500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005240300000000 ] - [ 0.0000032900000000, 0.0000261500000000, 0.0003349200000000 ] - [ -0.0000083600000000, 0.0000258300000000, 0.0003395600000000 ] - [ 0.0000230400000000, 0.0000498900000000, -0.0007519500000000 ] - [ -0.0000428300000000, 0.0000792000000000, -0.0009600800000000 ] - [ 0.0000457200000000, -0.0000266900000000, -0.0002723500000000 ] - [ -0.0000457200000000, 0.0000266900000000, -0.0002723500000000 ] - [ 0.0019557700000000, -0.0027029300000000, 0.0008147600000000 ] - [ -0.0003330700000000, -0.0001334100000000, -0.0000296500000000 ] - [ -0.0000935500000000, 0.0000077000000000, 0.0001116100000000 ] - [ 0.0000935500000000, -0.0000077000000000, 0.0001116100000000 ] - [ 0.0000213600000000, -0.0000455400000000, -0.0002374000000000 ] - [ 0.0000602000000000, -0.0000687200000000, -0.0002251000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053759800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001297100000000 ] - [ -0.0000602000000000, 0.0000687200000000, -0.0002251000000000 ] - [ -0.0000213600000000, 0.0000455400000000, -0.0002374000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001953000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001934400000000 ] - [ 0.0003330700000000, 0.0001334100000000, -0.0000296500000000 ] - [ -0.0019557700000000, 0.0027029300000000, 0.0008147600000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0611202500000000, 0.0404094800000000, 0.0388417400000000 ] - [ -0.0017346800000000, -0.0002953800000000, -0.0012746300000000 ] - [ 0.0611202500000000, -0.0404094800000000, -0.0388417400000000 ] - [ -0.0017346800000000, 0.0002953800000000, 0.0012746300000000 ] - [ 0.0617722800000000, -0.0414711100000000, 0.0419340700000000 ] - [ -0.0019776500000000, 0.0006251900000000, 0.0004734900000000 ] - [ 0.0617722800000000, 0.0414711100000000, -0.0419340700000000 ] - [ -0.0019776500000000, -0.0006251900000000, -0.0004734900000000 ] - [ 0.0001354500000000, 0.0001786000000000, 0.0008590100000000 ] - [ 0.0001946000000000, 0.0003169700000000, 0.0007336400000000 ] - [ 0.0001191300000000, 0.0001248100000000, -0.0010439900000000 ] - [ -0.0003030500000000, 0.0003258200000000, -0.0007890400000000 ] - [ 0.0002546800000000, -0.0003827100000000, -0.0006731400000000 ] - [ -0.0002424100000000, 0.0002147000000000, -0.0014473500000000 ] - [ -0.0000790500000000, -0.0002089000000000, 0.0009021500000000 ] - [ -0.0002668200000000, -0.0003068300000000, 0.0007195000000000 ] - [ 0.0001321700000000, 0.0001751800000000, -0.0008599400000000 ] - [ 0.0001138400000000, 0.0001640600000000, -0.0008724200000000 ] - [ 0.0001321700000000, -0.0001751800000000, 0.0008599400000000 ] - [ 0.0001138400000000, -0.0001640600000000, 0.0008724200000000 ] - [ -0.0001032700000000, 0.0001421400000000, 0.0008994200000000 ] - [ -0.0001208200000000, 0.0001523700000000, 0.0008879700000000 ] - [ -0.0001032700000000, -0.0001421400000000, -0.0008994200000000 ] - [ -0.0001208200000000, -0.0001523700000000, -0.0008879700000000 ] - [ 0.0002546800000000, 0.0003827100000000, 0.0006731400000000 ] - [ -0.0002424100000000, -0.0002147000000000, 0.0014473500000000 ] - [ -0.0000790500000000, 0.0002089000000000, -0.0009021500000000 ] - [ -0.0002668200000000, 0.0003068300000000, -0.0007195000000000 ] - [ 0.0001354500000000, -0.0001786000000000, -0.0008590100000000 ] - [ 0.0001946000000000, -0.0003169700000000, -0.0007336400000000 ] - [ 0.0001191300000000, -0.0001248100000000, 0.0010439900000000 ] - [ -0.0003030500000000, -0.0003258200000000, 0.0007890400000000 ] - [ 0.0001173000000000, 0.0001473800000000, -0.0008974600000000 ] - [ 0.0001066600000000, 0.0001481100000000, -0.0008889600000000 ] - [ 0.0001173000000000, -0.0001473800000000, 0.0008974600000000 ] - [ 0.0001066600000000, -0.0001481100000000, 0.0008889600000000 ] - [ -0.0001180700000000, 0.0001701500000000, 0.0008617400000000 ] - [ -0.0001293000000000, 0.0001702300000000, 0.0008694600000000 ] - [ -0.0001180700000000, -0.0001701500000000, -0.0008617400000000 ] - [ -0.0001293000000000, -0.0001702300000000, -0.0008694600000000 ] - [ 0.0003562000000000, 0.0001943200000000, 0.0007126200000000 ] - [ -0.0000686500000000, -0.0000088600000000, 0.0009723900000000 ] - [ -0.0001004100000000, 0.0001398100000000, -0.0008991000000000 ] - [ -0.0000411600000000, 0.0000011800000000, -0.0010247600000000 ] - [ 0.0001576700000000, -0.0001102400000000, -0.0008559700000000 ] - [ -0.0000325400000000, -0.0000094000000000, -0.0010397500000000 ] - [ 0.0000214200000000, 0.0000665100000000, 0.0010878200000000 ] - [ -0.0004807000000000, -0.0005329900000000, 0.0003113200000000 ] - [ -0.0000193700000000, -0.0004460600000000, -0.0011552400000000 ] - [ -0.0001001700000000, -0.0001231900000000, -0.0011291300000000 ] - [ -0.0000193700000000, 0.0004460600000000, 0.0011552400000000 ] - [ -0.0001001700000000, 0.0001231900000000, 0.0011291300000000 ] - [ -0.0002594600000000, 0.0007671900000000, 0.0006009100000000 ] - [ -0.0003351300000000, 0.0004391900000000, 0.0006287200000000 ] - [ -0.0002594600000000, -0.0007671900000000, -0.0006009100000000 ] - [ -0.0003351300000000, -0.0004391900000000, -0.0006287200000000 ] - [ 0.0001576700000000, 0.0001102400000000, 0.0008559700000000 ] - [ -0.0000325400000000, 0.0000094000000000, 0.0010397500000000 ] - [ 0.0000214200000000, -0.0000665100000000, -0.0010878200000000 ] - [ -0.0004807000000000, 0.0005329900000000, -0.0003113200000000 ] - [ 0.0003562000000000, -0.0001943200000000, -0.0007126200000000 ] - [ -0.0000686500000000, 0.0000088600000000, -0.0009723900000000 ] - [ -0.0001004100000000, -0.0001398100000000, 0.0008991000000000 ] - [ -0.0000411600000000, -0.0000011800000000, 0.0010247600000000 ] - [ 0.0220399400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0229304500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000486900000000, -0.0000564700000000, 0.0001193800000000 ] - [ 0.0000157700000000, 0.0000252600000000, -0.0000183400000000 ] - [ 0.0000046000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000042600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000486900000000, 0.0000564700000000, -0.0001193800000000 ] - [ 0.0000157700000000, -0.0000252600000000, 0.0000183400000000 ] - [ -0.0000067300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000019000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000486500000000, 0.0000564300000000, 0.0001195900000000 ] - [ 0.0000157200000000, -0.0000247700000000, -0.0000175600000000 ] - [ -0.0001674100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000495100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000486500000000, -0.0000564300000000, -0.0001195900000000 ] - [ 0.0000157200000000, 0.0000247700000000, 0.0000175600000000 ] - [ -0.0000168500000000, 0.0000934000000000, -0.0006439100000000 ] - [ -0.0000174000000000, 0.0000933100000000, -0.0005518400000000 ] - [ -0.0017101900000000, 0.0014254500000000, 0.0005938800000000 ] - [ 0.0004790500000000, 0.0000481000000000, 0.0006033100000000 ] - [ -0.0012980100000000, -0.0015875400000000, -0.0013539500000000 ] - [ 0.0014132100000000, 0.0007374900000000, 0.0009286200000000 ] - [ -0.0012876400000000, 0.0015812400000000, -0.0025495600000000 ] - [ 0.0014040800000000, -0.0007461100000000, -0.0002611000000000 ] - [ -0.0000044100000000, 0.0001402600000000, -0.0005041300000000 ] - [ -0.0000046600000000, 0.0001402600000000, -0.0006916400000000 ] - [ -0.0000350400000000, 0.0000736300000000, 0.0005980800000000 ] - [ 0.0000496200000000, 0.0001074500000000, 0.0005979200000000 ] - [ -0.0000029500000000, -0.0000002800000000, 0.0005764400000000 ] - [ 0.0000021700000000, 0.0000009900000000, 0.0005367700000000 ] - [ -0.0000027100000000, 0.0000005300000000, -0.0006195700000000 ] - [ 0.0000020400000000, -0.0000009300000000, -0.0006591400000000 ] - [ -0.0017101900000000, -0.0014254500000000, -0.0005938800000000 ] - [ 0.0004790500000000, -0.0000481000000000, -0.0006033100000000 ] - [ -0.0000168500000000, -0.0000934000000000, 0.0006439100000000 ] - [ -0.0000174000000000, -0.0000933100000000, 0.0005518400000000 ] - [ -0.0000027100000000, -0.0000005300000000, 0.0006195700000000 ] - [ 0.0000020400000000, 0.0000009300000000, 0.0006591400000000 ] - [ -0.0000029500000000, 0.0000002800000000, -0.0005764400000000 ] - [ 0.0000021700000000, -0.0000009900000000, -0.0005367700000000 ] - [ -0.0000350400000000, -0.0000736300000000, -0.0005980800000000 ] - [ 0.0000496200000000, -0.0001074500000000, -0.0005979200000000 ] - [ -0.0000044100000000, -0.0001402600000000, 0.0005041300000000 ] - [ -0.0000046600000000, -0.0001402600000000, 0.0006916400000000 ] - [ -0.0012876400000000, -0.0015812400000000, 0.0025495600000000 ] - [ 0.0014040800000000, 0.0007461100000000, 0.0002611000000000 ] - [ -0.0012980100000000, 0.0015875400000000, 0.0013539500000000 ] - [ 0.0014132100000000, -0.0007374900000000, -0.0009286200000000 ] - [ -0.2935029200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0126335300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002999400000000, 0.0002142400000000, 0.0001043700000000 ] - [ 0.0004096200000000, -0.0003787700000000, 0.0002331800000000 ] - [ -0.0000399000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000076500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002999400000000, -0.0002142400000000, -0.0001043700000000 ] - [ 0.0004096200000000, 0.0003787700000000, -0.0002331800000000 ] - [ 0.0000229700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000235800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003024000000000, -0.0002161000000000, 0.0001039700000000 ] - [ 0.0004114600000000, 0.0003802500000000, 0.0002334400000000 ] - [ 0.0008493600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008430600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003024000000000, 0.0002161000000000, -0.0001039700000000 ] - [ 0.0004114600000000, -0.0003802500000000, -0.0002334400000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0409723200000000, 0.0650809500000000, 0.0445002200000000 ] - [ -0.0006608600000000, 0.0014003400000000, -0.0011142400000000 ] - [ -0.0421558000000000, 0.0658367100000000, 0.0477100100000000 ] - [ 0.0008841600000000, 0.0011180200000000, 0.0006374300000000 ] - [ -0.0409723200000000, 0.0650809500000000, -0.0445002200000000 ] - [ 0.0006608600000000, 0.0014003400000000, 0.0011142400000000 ] - [ 0.0421558000000000, 0.0658367100000000, -0.0477100100000000 ] - [ -0.0008841600000000, 0.0011180200000000, -0.0006374300000000 ] - [ 0.0000628000000000, 0.0000467200000000, 0.0009841200000000 ] - [ 0.0000699700000000, -0.0000382400000000, 0.0010502600000000 ] - [ -0.0002004600000000, 0.0001417900000000, -0.0004701300000000 ] - [ 0.0000178300000000, -0.0000332600000000, -0.0009781500000000 ] - [ 0.0000068000000000, -0.0000062500000000, -0.0007480600000000 ] - [ 0.0004414200000000, -0.0005239500000000, -0.0003432900000000 ] - [ -0.0001041100000000, -0.0000163000000000, 0.0009537200000000 ] - [ 0.0000011600000000, 0.0000350900000000, 0.0010435900000000 ] - [ 0.0001016400000000, 0.0001156100000000, -0.0009094200000000 ] - [ 0.0001089700000000, 0.0001180500000000, -0.0009033200000000 ] - [ 0.0001373400000000, -0.0001961800000000, 0.0008531100000000 ] - [ 0.0001326500000000, -0.0001966200000000, 0.0008574500000000 ] - [ -0.0001016400000000, 0.0001156100000000, 0.0009094200000000 ] - [ -0.0001089700000000, 0.0001180500000000, 0.0009033200000000 ] - [ -0.0001373400000000, -0.0001961800000000, -0.0008531100000000 ] - [ -0.0001326500000000, -0.0001966200000000, -0.0008574500000000 ] - [ 0.0002326700000000, 0.0003077100000000, 0.0010267400000000 ] - [ -0.0002072000000000, -0.0002120100000000, 0.0014564500000000 ] - [ -0.0001325000000000, 0.0002986200000000, -0.0008123400000000 ] - [ -0.0002400400000000, 0.0003497900000000, -0.0007266400000000 ] - [ 0.0001735900000000, -0.0002705300000000, -0.0007827500000000 ] - [ 0.0001682600000000, -0.0003513800000000, -0.0007195200000000 ] - [ -0.0000373400000000, -0.0001741000000000, 0.0013050000000000 ] - [ -0.0002520800000000, -0.0003421000000000, 0.0008246900000000 ] - [ 0.0001329700000000, 0.0001952000000000, -0.0008537800000000 ] - [ 0.0001366400000000, 0.0001961500000000, -0.0008583000000000 ] - [ 0.0001072900000000, -0.0001170500000000, 0.0009091900000000 ] - [ 0.0001031600000000, -0.0001161700000000, 0.0009043600000000 ] - [ -0.0001329700000000, 0.0001952000000000, 0.0008537800000000 ] - [ -0.0001366400000000, 0.0001961500000000, 0.0008583000000000 ] - [ -0.0001072900000000, -0.0001170500000000, -0.0009091900000000 ] - [ -0.0001031600000000, -0.0001161700000000, -0.0009043600000000 ] - [ 0.0002004600000000, 0.0001417900000000, 0.0004701300000000 ] - [ -0.0000178300000000, -0.0000332600000000, 0.0009781500000000 ] - [ -0.0000628000000000, 0.0000467200000000, -0.0009841200000000 ] - [ -0.0000699700000000, -0.0000382400000000, -0.0010502600000000 ] - [ 0.0001041100000000, -0.0000163000000000, -0.0009537200000000 ] - [ -0.0000011600000000, 0.0000350900000000, -0.0010435900000000 ] - [ -0.0000068000000000, -0.0000062500000000, 0.0007480600000000 ] - [ -0.0004414200000000, -0.0005239500000000, 0.0003432900000000 ] - [ -0.0002828400000000, -0.0007398700000000, -0.0012012500000000 ] - [ 0.0001631200000000, -0.0003910700000000, -0.0011668600000000 ] - [ 0.0005155500000000, -0.0010318100000000, 0.0005656100000000 ] - [ 0.0000614900000000, -0.0006814600000000, 0.0005835800000000 ] - [ 0.0002828400000000, -0.0007398700000000, 0.0012012500000000 ] - [ -0.0001631200000000, -0.0003910700000000, 0.0011668600000000 ] - [ -0.0005155500000000, -0.0010318100000000, -0.0005656100000000 ] - [ -0.0000614900000000, -0.0006814600000000, -0.0005835800000000 ] - [ 0.0001325000000000, 0.0002986200000000, 0.0008123400000000 ] - [ 0.0002400400000000, 0.0003497900000000, 0.0007266400000000 ] - [ -0.0002326700000000, 0.0003077100000000, -0.0010267400000000 ] - [ 0.0002072000000000, -0.0002120100000000, -0.0014564500000000 ] - [ 0.0000373400000000, -0.0001741000000000, -0.0013050000000000 ] - [ 0.0002520800000000, -0.0003421000000000, -0.0008246900000000 ] - [ -0.0001735900000000, -0.0002705300000000, 0.0007827500000000 ] - [ -0.0001682600000000, -0.0003513800000000, 0.0007195200000000 ] - [ 0.0000296400000000, -0.0082353000000000, -0.0062156800000000 ] - [ -0.0000296400000000, -0.0082353000000000, 0.0062156800000000 ] - [ 0.0000234500000000, 0.0000337900000000, -0.0001171100000000 ] - [ 0.0000069700000000, 0.0000135300000000, -0.0000149900000000 ] - [ -0.0000001600000000, 0.0000150500000000, 0.0000007100000000 ] - [ 0.0000001600000000, 0.0000150500000000, -0.0000007100000000 ] - [ -0.0000245600000000, 0.0000355500000000, -0.0001184200000000 ] - [ -0.0000055900000000, 0.0000113800000000, -0.0000168100000000 ] - [ 0.0000000000000000, -0.0000153000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000139100000000, 0.0000000000000000 ] - [ -0.0000234500000000, 0.0000337900000000, 0.0001171100000000 ] - [ -0.0000069700000000, 0.0000135300000000, 0.0000149900000000 ] - [ 0.0000000000000000, 0.0002130500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002115700000000, 0.0000000000000000 ] - [ 0.0000245600000000, 0.0000355500000000, 0.0001184200000000 ] - [ 0.0000055900000000, 0.0000113800000000, 0.0000168100000000 ] - [ 0.0000212800000000, -0.0001585800000000, -0.0005559700000000 ] - [ 0.0000204600000000, -0.0001582700000000, -0.0006098300000000 ] - [ 0.0012173100000000, -0.0016751100000000, 0.0005840600000000 ] - [ -0.0003567400000000, -0.0002722400000000, 0.0005982400000000 ] - [ -0.0024712400000000, 0.0038191900000000, 0.0032615300000000 ] - [ 0.0008862800000000, 0.0007007100000000, 0.0007125000000000 ] - [ 0.0024712400000000, 0.0038191900000000, -0.0032615300000000 ] - [ -0.0008862800000000, 0.0007007100000000, -0.0007125000000000 ] - [ -0.0000180200000000, 0.0002604300000000, -0.0005973100000000 ] - [ -0.0000265700000000, 0.0002708600000000, -0.0005873800000000 ] - [ -0.0000141100000000, 0.0001515100000000, 0.0005840000000000 ] - [ 0.0000335900000000, 0.0001623700000000, 0.0005824400000000 ] - [ 0.0000002500000000, 0.0000006500000000, 0.0006286800000000 ] - [ -0.0000002500000000, -0.0000018000000000, 0.0006533000000000 ] - [ -0.0000002500000000, 0.0000006500000000, -0.0006286800000000 ] - [ 0.0000002500000000, -0.0000018000000000, -0.0006533000000000 ] - [ -0.0012173100000000, -0.0016751100000000, -0.0005840600000000 ] - [ 0.0003567400000000, -0.0002722400000000, -0.0005982400000000 ] - [ -0.0000204600000000, -0.0001582700000000, 0.0006098300000000 ] - [ -0.0000212800000000, -0.0001585800000000, 0.0005559700000000 ] - [ -0.0000000900000000, 0.0000004600000000, 0.0005362200000000 ] - [ 0.0000003500000000, -0.0000020200000000, 0.0005127300000000 ] - [ 0.0000000900000000, 0.0000004600000000, -0.0005362200000000 ] - [ -0.0000003500000000, -0.0000020200000000, -0.0005127300000000 ] - [ 0.0000141100000000, 0.0001515100000000, -0.0005840000000000 ] - [ -0.0000335900000000, 0.0001623700000000, -0.0005824400000000 ] - [ 0.0000265700000000, 0.0002708600000000, 0.0005873800000000 ] - [ 0.0000180200000000, 0.0002604300000000, 0.0005973100000000 ] - [ -0.0024867900000000, 0.0038567500000000, -0.0021373400000000 ] - [ 0.0008697000000000, 0.0007008700000000, 0.0004391400000000 ] - [ 0.0024867900000000, 0.0038567500000000, 0.0021373400000000 ] - [ -0.0008697000000000, 0.0007008700000000, -0.0004391400000000 ] - [ 0.0000000000000000, -0.2637595800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0020373600000000, 0.0000000000000000 ] - [ 0.0002151900000000, -0.0001285300000000, -0.0002142200000000 ] - [ -0.0003802600000000, 0.0003041200000000, -0.0001788300000000 ] - [ 0.0000000000000000, 0.0000714100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000620800000000, 0.0000000000000000 ] - [ -0.0002143400000000, -0.0001271900000000, -0.0002118200000000 ] - [ 0.0003789100000000, 0.0003024800000000, -0.0001905900000000 ] - [ -0.0000001000000000, -0.0000658800000000, 0.0000019000000000 ] - [ 0.0000001000000000, -0.0000658800000000, -0.0000019000000000 ] - [ -0.0002151900000000, -0.0001285300000000, 0.0002142200000000 ] - [ 0.0003802600000000, 0.0003041200000000, 0.0001788300000000 ] - [ -0.0000057000000000, 0.0009794800000000, -0.0003300400000000 ] - [ 0.0000057000000000, 0.0009794800000000, 0.0003300400000000 ] - [ 0.0002143400000000, -0.0001271900000000, 0.0002118200000000 ] - [ -0.0003789100000000, 0.0003024800000000, 0.0001905900000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0403651200000000, 0.0454596900000000, 0.0636434000000000 ] - [ -0.0009341600000000, -0.0000607800000000, 0.0004520700000000 ] - [ -0.0415770500000000, 0.0465392100000000, 0.0662593300000000 ] - [ 0.0011987200000000, -0.0003987900000000, 0.0020344300000000 ] - [ 0.0415770500000000, -0.0465392100000000, 0.0662593300000000 ] - [ -0.0011987200000000, 0.0003987900000000, 0.0020344300000000 ] - [ -0.0403651200000000, -0.0454596900000000, 0.0636434000000000 ] - [ 0.0009341600000000, 0.0000607800000000, 0.0004520700000000 ] - [ 0.0001179800000000, 0.0003051800000000, 0.0006394400000000 ] - [ 0.0001252600000000, 0.0002837200000000, 0.0006614500000000 ] - [ -0.0000017600000000, 0.0001236200000000, -0.0010228900000000 ] - [ -0.0001016700000000, 0.0001331400000000, -0.0010598100000000 ] - [ 0.0001430500000000, 0.0002952500000000, -0.0013623700000000 ] - [ -0.0001999400000000, 0.0002844200000000, -0.0013721800000000 ] - [ -0.0000361100000000, -0.0000250800000000, 0.0006872300000000 ] - [ -0.0001415000000000, -0.0002381000000000, 0.0007055200000000 ] - [ -0.0000729100000000, -0.0001534000000000, -0.0012644200000000 ] - [ -0.0000372200000000, -0.0001207800000000, -0.0012213000000000 ] - [ -0.0000189200000000, 0.0000176600000000, 0.0009830500000000 ] - [ 0.0000218100000000, -0.0000149400000000, 0.0009485600000000 ] - [ 0.0000189200000000, -0.0000176600000000, 0.0009830500000000 ] - [ -0.0000218100000000, 0.0000149400000000, 0.0009485600000000 ] - [ 0.0000729100000000, 0.0001534000000000, -0.0012644200000000 ] - [ 0.0000372200000000, 0.0001207800000000, -0.0012213000000000 ] - [ -0.0000327900000000, 0.0004106300000000, 0.0007156800000000 ] - [ 0.0003065800000000, 0.0003728800000000, 0.0008129700000000 ] - [ -0.0001509800000000, 0.0002792500000000, -0.0009713800000000 ] - [ -0.0000447700000000, 0.0000608300000000, -0.0009478100000000 ] - [ 0.0000911400000000, -0.0000583500000000, -0.0009659100000000 ] - [ 0.0000792600000000, -0.0000755900000000, -0.0009456300000000 ] - [ -0.0001159800000000, -0.0000171500000000, 0.0010509200000000 ] - [ -0.0000133600000000, 0.0000132900000000, 0.0011160200000000 ] - [ 0.0000202400000000, 0.0000121400000000, -0.0011361000000000 ] - [ 0.0000085600000000, -0.0000082600000000, -0.0011512800000000 ] - [ 0.0000834900000000, -0.0001540400000000, 0.0008362700000000 ] - [ 0.0000604600000000, -0.0001265600000000, 0.0008617300000000 ] - [ -0.0000834900000000, 0.0001540400000000, 0.0008362700000000 ] - [ -0.0000604600000000, 0.0001265600000000, 0.0008617300000000 ] - [ -0.0000202400000000, -0.0000121400000000, -0.0011361000000000 ] - [ -0.0000085600000000, 0.0000082600000000, -0.0011512800000000 ] - [ 0.0001159800000000, 0.0000171500000000, 0.0010509200000000 ] - [ 0.0000133600000000, -0.0000132900000000, 0.0011160200000000 ] - [ -0.0000911400000000, 0.0000583500000000, -0.0009659100000000 ] - [ -0.0000792600000000, 0.0000755900000000, -0.0009456300000000 ] - [ 0.0001509800000000, -0.0002792500000000, -0.0009713800000000 ] - [ 0.0000447700000000, -0.0000608300000000, -0.0009478100000000 ] - [ 0.0000327900000000, -0.0004106300000000, 0.0007156800000000 ] - [ -0.0003065800000000, -0.0003728800000000, 0.0008129700000000 ] - [ 0.0005006300000000, 0.0010485900000000, -0.0001637700000000 ] - [ 0.0001139000000000, 0.0004309200000000, -0.0004336200000000 ] - [ -0.0001527200000000, 0.0006199700000000, 0.0014067600000000 ] - [ 0.0001248100000000, 0.0000560300000000, 0.0011005200000000 ] - [ 0.0001527200000000, -0.0006199700000000, 0.0014067600000000 ] - [ -0.0001248100000000, -0.0000560300000000, 0.0011005200000000 ] - [ -0.0005006300000000, -0.0010485900000000, -0.0001637700000000 ] - [ -0.0001139000000000, -0.0004309200000000, -0.0004336200000000 ] - [ 0.0000361100000000, 0.0000250800000000, 0.0006872300000000 ] - [ 0.0001415000000000, 0.0002381000000000, 0.0007055200000000 ] - [ -0.0001430500000000, -0.0002952500000000, -0.0013623700000000 ] - [ 0.0001999400000000, -0.0002844200000000, -0.0013721800000000 ] - [ 0.0000017600000000, -0.0001236200000000, -0.0010228900000000 ] - [ 0.0001016700000000, -0.0001331400000000, -0.0010598100000000 ] - [ -0.0001179800000000, -0.0003051800000000, 0.0006394400000000 ] - [ -0.0001252600000000, -0.0002837200000000, 0.0006614500000000 ] - [ 0.0000334100000000, -0.0058042800000000, -0.0085485900000000 ] - [ -0.0000334100000000, 0.0058042800000000, -0.0085485900000000 ] - [ -0.0000260700000000, -0.0000592000000000, 0.0000848400000000 ] - [ -0.0000328700000000, -0.0000578100000000, 0.0001168200000000 ] - [ -0.0000033500000000, 0.0000007100000000, 0.0000508300000000 ] - [ 0.0000033500000000, -0.0000007100000000, 0.0000508300000000 ] - [ 0.0000184200000000, -0.0000400700000000, -0.0000028500000000 ] - [ 0.0000473700000000, -0.0000586500000000, 0.0000304900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000493300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000540400000000 ] - [ -0.0000184200000000, 0.0000400700000000, -0.0000028500000000 ] - [ -0.0000473700000000, 0.0000586500000000, 0.0000304900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003134100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001076800000000 ] - [ 0.0000260700000000, 0.0000592000000000, 0.0000848400000000 ] - [ 0.0000328700000000, 0.0000578100000000, 0.0001168200000000 ] - [ -0.0000484600000000, -0.0000043400000000, -0.0002695500000000 ] - [ 0.0000484600000000, 0.0000043400000000, -0.0002695500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062303600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006489600000000 ] - [ -0.0020382300000000, 0.0021996900000000, -0.0003301400000000 ] - [ 0.0011153300000000, 0.0006049200000000, 0.0005372200000000 ] - [ -0.0020255000000000, -0.0022309200000000, -0.0012145000000000 ] - [ 0.0010857400000000, -0.0006347000000000, -0.0003654500000000 ] - [ 0.0000273600000000, 0.0000228000000000, -0.0008284500000000 ] - [ -0.0000273600000000, -0.0000228000000000, -0.0008284500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005968300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005847800000000 ] - [ -0.0000005200000000, 0.0000496300000000, 0.0008648300000000 ] - [ 0.0000043800000000, 0.0000480900000000, 0.0008522800000000 ] - [ 0.0000048600000000, 0.0000447400000000, -0.0004881900000000 ] - [ -0.0000053800000000, 0.0000465400000000, -0.0005027400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046730200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008575200000000 ] - [ 0.0000556800000000, 0.0000028900000000, 0.0007071800000000 ] - [ -0.0000556800000000, -0.0000028900000000, 0.0007071800000000 ] - [ 0.0000005200000000, -0.0000496300000000, 0.0008648300000000 ] - [ -0.0000043800000000, -0.0000480900000000, 0.0008522800000000 ] - [ -0.0000048600000000, -0.0000447400000000, -0.0004881900000000 ] - [ 0.0000053800000000, -0.0000465400000000, -0.0005027400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002890900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002925000000000 ] - [ -0.0000108800000000, 0.0000338100000000, 0.0006580100000000 ] - [ 0.0000108800000000, -0.0000338100000000, 0.0006580100000000 ] - [ 0.0020382300000000, -0.0021996900000000, -0.0003301400000000 ] - [ -0.0011153300000000, -0.0006049200000000, 0.0005372200000000 ] - [ 0.0020255000000000, 0.0022309200000000, -0.0012145000000000 ] - [ -0.0010857400000000, 0.0006347000000000, -0.0003654500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2580149400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022917300000000 ] - [ 0.0000920100000000, -0.0002335800000000, 0.0003072700000000 ] - [ 0.0002263700000000, -0.0001956700000000, 0.0003581600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001599300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001600200000000 ] - [ -0.0001137900000000, -0.0002027700000000, 0.0001008500000000 ] - [ -0.0002426700000000, -0.0001617200000000, 0.0000985200000000 ] - [ 0.0000606000000000, -0.0000023600000000, 0.0001657700000000 ] - [ -0.0000606000000000, 0.0000023600000000, 0.0001657700000000 ] - [ 0.0001137900000000, 0.0002027700000000, 0.0001008500000000 ] - [ 0.0002426700000000, 0.0001617200000000, 0.0000985200000000 ] - [ 0.0000060300000000, 0.0002945200000000, -0.0010664000000000 ] - [ -0.0000060300000000, -0.0002945200000000, -0.0010664000000000 ] - [ -0.0000920100000000, 0.0002335800000000, 0.0003072700000000 ] - [ -0.0002263700000000, 0.0001956700000000, 0.0003581600000000 ]