# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2e5bb80-0b76-47df-a3a2-45807c47944b/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 KAg5S3 / P-62c (190) / materials id 28468](https://mdr.nims.go.jp/datasets/869df87b-d43c-449a-aad4-3a89049e83c3) ## 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: "P-62c" number: 190 Hall_symbol: "P -6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.995184280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.497592140000000, 11.254159730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.871016910000000 ] # c points: - symbol: S # 1 coordinates: [ 0.773352710000000, 0.221476570000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.448123850000000, 0.226647290000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.778523430000000, 0.551876150000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.221476570000000, 0.773352710000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.551876150000000, 0.778523430000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.226647290000000, 0.448123850000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.118105720000000, 0.590130540000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.472024840000000, 0.881894280000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.409869460000000, 0.527975160000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.590130540000000, 0.118105720000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.527975160000000, 0.409869460000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.881894280000000, 0.472024840000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.075444570000000, 0.215146770000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.139702190000000, 0.924555430000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.784853230000000, 0.860297810000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.215146770000000, 0.075444570000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.860297810000000, 0.784853230000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.924555430000000, 0.139702190000000, 0.250000000000000 ] mass: 32.065000 - symbol: K # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498943560000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.001056440000000 ] mass: 39.098300 - symbol: K # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.501056440000000 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998943560000000 ] mass: 39.098300 - symbol: K # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Ag # 25 coordinates: [ 0.284990250000000, 0.290587920000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 26 coordinates: [ 0.709412080000000, 0.994402370000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 27 coordinates: [ 0.005597630000000, 0.715009750000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 28 coordinates: [ 0.994402370000000, 0.709412080000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 29 coordinates: [ 0.290587920000000, 0.284990250000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 30 coordinates: [ 0.715009750000000, 0.005597630000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.543131250000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 32 coordinates: [ 0.456868750000000, 0.456868750000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 33 coordinates: [ 0.543131250000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 34 coordinates: [ 0.543131250000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 35 coordinates: [ 0.456868750000000, 0.456868750000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 36 coordinates: [ 0.000000000000000, 0.543131250000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 37 coordinates: [ 0.333227660000000, 0.145653690000000, 0.498818890000000 ] mass: 107.868200 - symbol: Ag # 38 coordinates: [ 0.812426020000000, 0.666772340000000, 0.498818890000000 ] mass: 107.868200 - symbol: Ag # 39 coordinates: [ 0.854346310000000, 0.187573980000000, 0.498818890000000 ] mass: 107.868200 - symbol: Ag # 40 coordinates: [ 0.145653690000000, 0.333227660000000, 0.501181110000000 ] mass: 107.868200 - symbol: Ag # 41 coordinates: [ 0.854346310000000, 0.187573980000000, 0.001181110000000 ] mass: 107.868200 - symbol: Ag # 42 coordinates: [ 0.333227660000000, 0.145653690000000, 0.001181110000000 ] mass: 107.868200 - symbol: Ag # 43 coordinates: [ 0.812426020000000, 0.666772340000000, 0.001181110000000 ] mass: 107.868200 - symbol: Ag # 44 coordinates: [ 0.666772340000000, 0.812426020000000, 0.998818890000000 ] mass: 107.868200 - symbol: Ag # 45 coordinates: [ 0.187573980000000, 0.854346310000000, 0.998818890000000 ] mass: 107.868200 - symbol: Ag # 46 coordinates: [ 0.187573980000000, 0.854346310000000, 0.501181110000000 ] mass: 107.868200 - symbol: Ag # 47 coordinates: [ 0.666772340000000, 0.812426020000000, 0.501181110000000 ] mass: 107.868200 - symbol: Ag # 48 coordinates: [ 0.145653690000000, 0.333227660000000, 0.998818890000000 ] mass: 107.868200 - symbol: Ag # 49 coordinates: [ 0.997843370000000, 0.372106390000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 50 coordinates: [ 0.374263020000000, 0.002156630000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 51 coordinates: [ 0.627893610000000, 0.625736980000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 52 coordinates: [ 0.372106390000000, 0.997843370000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 53 coordinates: [ 0.625736980000000, 0.627893610000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 54 coordinates: [ 0.002156630000000, 0.374263020000000, 0.250000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.076951582867434, 0.044428017017313, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.088856034034626, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.127048386686797 ] # c*unit_cell: lattice: - [ 12.995184280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.497592140000000, 11.254159730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.871016910000000 ] # c points: - symbol: S # 1 coordinates: [ 0.773352710000000, 0.221476570000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.448123850000000, 0.226647290000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.778523430000000, 0.551876150000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.221476570000000, 0.773352710000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.551876150000000, 0.778523430000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.226647290000000, 0.448123850000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.118105720000000, 0.590130540000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.472024840000000, 0.881894280000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.409869460000000, 0.527975160000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.590130540000000, 0.118105720000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.527975160000000, 0.409869460000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.881894280000000, 0.472024840000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.075444570000000, 0.215146770000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.139702190000000, 0.924555430000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.784853230000000, 0.860297810000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.215146770000000, 0.075444570000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.860297810000000, 0.784853230000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.924555430000000, 0.139702190000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498943560000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.001056440000000 ] mass: 39.098300 reduced_to: 20 - symbol: K # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.501056440000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998943560000000 ] mass: 39.098300 reduced_to: 22 - symbol: K # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 24 - symbol: Ag # 25 coordinates: [ 0.284990250000000, 0.290587920000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.709412080000000, 0.994402370000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 26 - symbol: Ag # 27 coordinates: [ 0.005597630000000, 0.715009750000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 27 - symbol: Ag # 28 coordinates: [ 0.994402370000000, 0.709412080000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 29 coordinates: [ 0.290587920000000, 0.284990250000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.715009750000000, 0.005597630000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 30 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.543131250000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 32 coordinates: [ 0.456868750000000, 0.456868750000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 32 - symbol: Ag # 33 coordinates: [ 0.543131250000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.543131250000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 34 - symbol: Ag # 35 coordinates: [ 0.456868750000000, 0.456868750000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.000000000000000, 0.543131250000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 36 - symbol: Ag # 37 coordinates: [ 0.333227660000000, 0.145653690000000, 0.498818890000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.812426020000000, 0.666772340000000, 0.498818890000000 ] mass: 107.868200 reduced_to: 38 - symbol: Ag # 39 coordinates: [ 0.854346310000000, 0.187573980000000, 0.498818890000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 40 coordinates: [ 0.145653690000000, 0.333227660000000, 0.501181110000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 41 coordinates: [ 0.854346310000000, 0.187573980000000, 0.001181110000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 42 coordinates: [ 0.333227660000000, 0.145653690000000, 0.001181110000000 ] mass: 107.868200 reduced_to: 42 - symbol: Ag # 43 coordinates: [ 0.812426020000000, 0.666772340000000, 0.001181110000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 44 coordinates: [ 0.666772340000000, 0.812426020000000, 0.998818890000000 ] mass: 107.868200 reduced_to: 44 - symbol: Ag # 45 coordinates: [ 0.187573980000000, 0.854346310000000, 0.998818890000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 46 coordinates: [ 0.187573980000000, 0.854346310000000, 0.501181110000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 47 coordinates: [ 0.666772340000000, 0.812426020000000, 0.501181110000000 ] mass: 107.868200 reduced_to: 47 - symbol: Ag # 48 coordinates: [ 0.145653690000000, 0.333227660000000, 0.998818890000000 ] mass: 107.868200 reduced_to: 48 - symbol: Ag # 49 coordinates: [ 0.997843370000000, 0.372106390000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.374263020000000, 0.002156630000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 50 - symbol: Ag # 51 coordinates: [ 0.627893610000000, 0.625736980000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 51 - symbol: Ag # 52 coordinates: [ 0.372106390000000, 0.997843370000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 53 coordinates: [ 0.625736980000000, 0.627893610000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 54 coordinates: [ 0.002156630000000, 0.374263020000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 54supercell: lattice: - [ 12.995184280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.497592140000000, 11.254159730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.742033820000000 ] # c points: - symbol: S # 1 coordinates: [ 0.773352710000000, 0.221476570000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.773352710000000, 0.221476570000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.448123850000000, 0.226647290000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.448123850000000, 0.226647290000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.778523430000000, 0.551876150000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.778523430000000, 0.551876150000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.221476570000000, 0.773352710000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.221476570000000, 0.773352710000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.551876150000000, 0.778523430000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.551876150000000, 0.778523430000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.226647290000000, 0.448123850000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.226647290000000, 0.448123850000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.118105720000000, 0.590130540000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.118105720000000, 0.590130540000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.472024840000000, 0.881894280000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.472024840000000, 0.881894280000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.409869460000000, 0.527975160000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.409869460000000, 0.527975160000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.590130540000000, 0.118105720000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.590130540000000, 0.118105720000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.527975160000000, 0.409869460000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.527975160000000, 0.409869460000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.881894280000000, 0.472024840000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.881894280000000, 0.472024840000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.075444570000000, 0.215146770000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.075444570000000, 0.215146770000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.139702190000000, 0.924555430000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.139702190000000, 0.924555430000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.784853230000000, 0.860297810000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.784853230000000, 0.860297810000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.215146770000000, 0.075444570000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.215146770000000, 0.075444570000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.860297810000000, 0.784853230000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.860297810000000, 0.784853230000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.924555430000000, 0.139702190000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.924555430000000, 0.139702190000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 35 - symbol: K # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249471780000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749471780000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000528220000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500528220000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250528220000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750528220000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499471780000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999471780000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 47 - symbol: K # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 47 - symbol: Ag # 49 coordinates: [ 0.284990250000000, 0.290587920000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.284990250000000, 0.290587920000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.709412080000000, 0.994402370000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 51 - symbol: Ag # 52 coordinates: [ 0.709412080000000, 0.994402370000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 51 - symbol: Ag # 53 coordinates: [ 0.005597630000000, 0.715009750000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 54 coordinates: [ 0.005597630000000, 0.715009750000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 55 coordinates: [ 0.994402370000000, 0.709412080000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 56 coordinates: [ 0.994402370000000, 0.709412080000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 57 coordinates: [ 0.290587920000000, 0.284990250000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 58 coordinates: [ 0.290587920000000, 0.284990250000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 59 coordinates: [ 0.715009750000000, 0.005597630000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 59 - symbol: Ag # 60 coordinates: [ 0.715009750000000, 0.005597630000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 59 - symbol: Ag # 61 coordinates: [ 0.000000000000000, 0.543131250000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 62 coordinates: [ 0.000000000000000, 0.543131250000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 63 coordinates: [ 0.456868750000000, 0.456868750000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 63 - symbol: Ag # 64 coordinates: [ 0.456868750000000, 0.456868750000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 63 - symbol: Ag # 65 coordinates: [ 0.543131250000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.543131250000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.543131250000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 68 coordinates: [ 0.543131250000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 67 - symbol: Ag # 69 coordinates: [ 0.456868750000000, 0.456868750000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.456868750000000, 0.456868750000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.000000000000000, 0.543131250000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 71 - symbol: Ag # 72 coordinates: [ 0.000000000000000, 0.543131250000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 71 - symbol: Ag # 73 coordinates: [ 0.333227660000000, 0.145653690000000, 0.249409445000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.333227660000000, 0.145653690000000, 0.749409445000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.812426020000000, 0.666772340000000, 0.249409445000000 ] mass: 107.868200 reduced_to: 75 - symbol: Ag # 76 coordinates: [ 0.812426020000000, 0.666772340000000, 0.749409445000000 ] mass: 107.868200 reduced_to: 75 - symbol: Ag # 77 coordinates: [ 0.854346310000000, 0.187573980000000, 0.249409445000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 78 coordinates: [ 0.854346310000000, 0.187573980000000, 0.749409445000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 79 coordinates: [ 0.145653690000000, 0.333227660000000, 0.250590555000000 ] mass: 107.868200 reduced_to: 79 - symbol: Ag # 80 coordinates: [ 0.145653690000000, 0.333227660000000, 0.750590555000000 ] mass: 107.868200 reduced_to: 79 - symbol: Ag # 81 coordinates: [ 0.854346310000000, 0.187573980000000, 0.000590555000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.854346310000000, 0.187573980000000, 0.500590555000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.333227660000000, 0.145653690000000, 0.000590555000000 ] mass: 107.868200 reduced_to: 83 - symbol: Ag # 84 coordinates: [ 0.333227660000000, 0.145653690000000, 0.500590555000000 ] mass: 107.868200 reduced_to: 83 - symbol: Ag # 85 coordinates: [ 0.812426020000000, 0.666772340000000, 0.000590555000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 86 coordinates: [ 0.812426020000000, 0.666772340000000, 0.500590555000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 87 coordinates: [ 0.666772340000000, 0.812426020000000, 0.499409445000000 ] mass: 107.868200 reduced_to: 87 - symbol: Ag # 88 coordinates: [ 0.666772340000000, 0.812426020000000, 0.999409445000000 ] mass: 107.868200 reduced_to: 87 - symbol: Ag # 89 coordinates: [ 0.187573980000000, 0.854346310000000, 0.499409445000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 90 coordinates: [ 0.187573980000000, 0.854346310000000, 0.999409445000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 91 coordinates: [ 0.187573980000000, 0.854346310000000, 0.250590555000000 ] mass: 107.868200 reduced_to: 91 - symbol: Ag # 92 coordinates: [ 0.187573980000000, 0.854346310000000, 0.750590555000000 ] mass: 107.868200 reduced_to: 91 - symbol: Ag # 93 coordinates: [ 0.666772340000000, 0.812426020000000, 0.250590555000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 94 coordinates: [ 0.666772340000000, 0.812426020000000, 0.750590555000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 95 coordinates: [ 0.145653690000000, 0.333227660000000, 0.499409445000000 ] mass: 107.868200 reduced_to: 95 - symbol: Ag # 96 coordinates: [ 0.145653690000000, 0.333227660000000, 0.999409445000000 ] mass: 107.868200 reduced_to: 95 - symbol: Ag # 97 coordinates: [ 0.997843370000000, 0.372106390000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 98 coordinates: [ 0.997843370000000, 0.372106390000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 99 coordinates: [ 0.374263020000000, 0.002156630000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 99 - symbol: Ag # 100 coordinates: [ 0.374263020000000, 0.002156630000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 99 - symbol: Ag # 101 coordinates: [ 0.627893610000000, 0.625736980000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 101 - symbol: Ag # 102 coordinates: [ 0.627893610000000, 0.625736980000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 101 - symbol: Ag # 103 coordinates: [ 0.372106390000000, 0.997843370000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 103 - symbol: Ag # 104 coordinates: [ 0.372106390000000, 0.997843370000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 103 - symbol: Ag # 105 coordinates: [ 0.625736980000000, 0.627893610000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 106 coordinates: [ 0.625736980000000, 0.627893610000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 107 coordinates: [ 0.002156630000000, 0.374263020000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 107 - symbol: Ag # 108 coordinates: [ 0.002156630000000, 0.374263020000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 107displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0743785200000000, 0.0088938000000000, 0.0000000000000000 ] - [ -0.0008894700000000, -0.0060754000000000, 0.0000000000000000 ] - [ -0.0032960100000000, 0.0040499500000000, 0.0000000000000000 ] - [ -0.0048474000000000, 0.0036789500000000, 0.0000000000000000 ] - [ 0.0061774900000000, 0.0014185300000000, 0.0000000000000000 ] - [ 0.0056226000000000, 0.0023636400000000, 0.0000000000000000 ] - [ -0.0047661800000000, -0.0035676900000000, 0.0000339800000000 ] - [ -0.0047661800000000, -0.0035676900000000, -0.0000339800000000 ] - [ -0.0009039700000000, 0.0062155700000000, 0.0000118800000000 ] - [ -0.0009039700000000, 0.0062155700000000, -0.0000118800000000 ] - [ 0.0055458200000000, -0.0023824200000000, -0.0000250800000000 ] - [ 0.0055458200000000, -0.0023824200000000, 0.0000250800000000 ] - [ 0.0001540700000000, 0.0016527100000000, 0.0000000000000000 ] - [ -0.0017359300000000, 0.0013264200000000, 0.0000000000000000 ] - [ 0.0036541900000000, 0.0031417900000000, 0.0000000000000000 ] - [ 0.0018816500000000, 0.0008874200000000, 0.0000000000000000 ] - [ -0.0000436100000000, -0.0020205200000000, 0.0000000000000000 ] - [ -0.0002545900000000, -0.0021080100000000, 0.0000000000000000 ] - [ 0.0019472400000000, -0.0004583800000000, 0.0009479400000000 ] - [ 0.0019472400000000, -0.0004583800000000, -0.0009479400000000 ] - [ -0.0014544900000000, -0.0014010900000000, 0.0001646600000000 ] - [ -0.0014544900000000, -0.0014010900000000, -0.0001646600000000 ] - [ -0.0005409400000000, 0.0020217800000000, -0.0000458900000000 ] - [ -0.0005409400000000, 0.0020217800000000, 0.0000458900000000 ] - [ 0.0036463600000000, -0.0005769400000000, 0.0000000000000000 ] - [ -0.0051651000000000, 0.0003519200000000, 0.0000000000000000 ] - [ 0.0030834400000000, 0.0041275500000000, 0.0000000000000000 ] - [ 0.0028560400000000, 0.0042937300000000, 0.0000000000000000 ] - [ 0.0037713000000000, -0.0080833000000000, 0.0000000000000000 ] - [ 0.0022470700000000, -0.0046161300000000, 0.0000000000000000 ] - [ 0.0029819000000000, -0.0043201400000000, -0.0001044500000000 ] - [ 0.0029819000000000, -0.0043201400000000, 0.0001044500000000 ] - [ -0.0051294600000000, -0.0003653100000000, -0.0000688700000000 ] - [ -0.0051294600000000, -0.0003653100000000, 0.0000688700000000 ] - [ 0.0014807900000000, 0.0046777000000000, -0.0015699600000000 ] - [ 0.0014807900000000, 0.0046777000000000, 0.0015699600000000 ] - [ 0.0033328900000000, -0.0021740200000000, 0.0032510800000000 ] - [ 0.0000152100000000, 0.0000962200000000, -0.0000759400000000 ] - [ 0.0000152100000000, 0.0000962200000000, 0.0000759400000000 ] - [ 0.0033328900000000, -0.0021740200000000, -0.0032510800000000 ] - [ -0.0000373700000000, -0.0003162900000000, 0.0001133500000000 ] - [ -0.0000057100000000, -0.0000697000000000, 0.0001708800000000 ] - [ -0.0000373700000000, -0.0003162900000000, -0.0001133500000000 ] - [ -0.0000057100000000, -0.0000697000000000, -0.0001708800000000 ] - [ -0.0000265000000000, 0.0002025800000000, 0.0003104600000000 ] - [ -0.0000461200000000, 0.0000357000000000, -0.0000246700000000 ] - [ -0.0000461200000000, 0.0000357000000000, 0.0000246700000000 ] - [ -0.0000265000000000, 0.0002025800000000, -0.0003104600000000 ] - [ -0.0068174800000000, -0.0025219600000000, 0.0000449400000000 ] - [ -0.0068174800000000, -0.0025219600000000, -0.0000449400000000 ] - [ 0.0056315600000000, -0.0049115100000000, -0.0002251000000000 ] - [ 0.0056315600000000, -0.0049115100000000, 0.0002251000000000 ] - [ 0.0011256800000000, 0.0071103000000000, -0.0000060300000000 ] - [ 0.0011256800000000, 0.0071103000000000, 0.0000060300000000 ] - [ -0.0066420500000000, 0.0025238800000000, 0.0000000000000000 ] - [ -0.0067077300000000, 0.0025173800000000, 0.0000000000000000 ] - [ 0.0001394300000000, -0.0081472800000000, 0.0000000000000000 ] - [ 0.0011152400000000, -0.0071036000000000, 0.0000000000000000 ] - [ 0.0072323200000000, -0.0041851400000000, 0.0000000000000000 ] - [ 0.0056030400000000, 0.0045453400000000, 0.0000000000000000 ] - [ 0.0004986800000000, -0.0004605200000000, -0.0001111200000000 ] - [ 0.0005197200000000, -0.0009126700000000, 0.0000262400000000 ] - [ 0.0005037200000000, 0.0009140300000000, -0.0000202200000000 ] - [ 0.0004634300000000, 0.0009144600000000, -0.0000614100000000 ] - [ -0.0009164700000000, -0.0001475700000000, -0.0000778200000000 ] - [ -0.0010056900000000, -0.0008121700000000, 0.0000984400000000 ] - [ -0.0010056900000000, -0.0008121700000000, -0.0000984400000000 ] - [ -0.0009164700000000, -0.0001475700000000, 0.0000778200000000 ] - [ 0.0004634300000000, 0.0009144600000000, 0.0000614100000000 ] - [ 0.0005037200000000, 0.0009140300000000, 0.0000202200000000 ] - [ 0.0005197200000000, -0.0009126700000000, -0.0000262400000000 ] - [ 0.0004986800000000, -0.0004605200000000, 0.0001111200000000 ] - [ -0.0010211900000000, -0.0002814700000000, -0.0013396800000000 ] - [ -0.0009347500000000, -0.0002369200000000, -0.0012415200000000 ] - [ 0.0001680100000000, 0.0009859800000000, -0.0013249100000000 ] - [ 0.0002359400000000, 0.0009010000000000, -0.0012595700000000 ] - [ 0.0211161600000000, -0.0080726200000000, -0.0290320600000000 ] - [ 0.0007918800000000, -0.0007100300000000, -0.0010974500000000 ] - [ 0.0010631000000000, -0.0006927800000000, 0.0010314900000000 ] - [ 0.0003080900000000, -0.0008502900000000, 0.0012399100000000 ] - [ 0.0007918800000000, -0.0007100300000000, 0.0010974500000000 ] - [ 0.0211161600000000, -0.0080726200000000, 0.0290320600000000 ] - [ -0.0009347500000000, -0.0002369200000000, 0.0012415200000000 ] - [ -0.0010211900000000, -0.0002814700000000, 0.0013396800000000 ] - [ 0.0002359400000000, 0.0009010000000000, 0.0012595700000000 ] - [ 0.0001680100000000, 0.0009859800000000, 0.0013249100000000 ] - [ 0.0008125400000000, 0.0004952800000000, -0.0013498300000000 ] - [ 0.0006789500000000, 0.0006575000000000, -0.0012431300000000 ] - [ -0.0009695800000000, 0.0002153200000000, -0.0012611400000000 ] - [ -0.0009076600000000, 0.0002312500000000, -0.0012542600000000 ] - [ -0.0009695800000000, 0.0002153200000000, 0.0012611400000000 ] - [ -0.0009076600000000, 0.0002312500000000, 0.0012542600000000 ] - [ 0.0008125400000000, 0.0004952800000000, 0.0013498300000000 ] - [ 0.0006789500000000, 0.0006575000000000, 0.0012431300000000 ] - [ 0.0010631000000000, -0.0006927800000000, -0.0010314900000000 ] - [ 0.0003080900000000, -0.0008502900000000, -0.0012399100000000 ] - [ 0.0089338400000000, 0.0227162600000000, 0.0000000000000000 ] - [ -0.0006886800000000, 0.0064719300000000, 0.0000000000000000 ] - [ 0.0056702400000000, -0.0024407900000000, 0.0000000000000000 ] - [ 0.0059401900000000, -0.0025935300000000, 0.0000000000000000 ] - [ -0.0054854400000000, -0.0035167200000000, 0.0000000000000000 ] - [ -0.0052393500000000, -0.0038608300000000, 0.0000000000000000 ] - [ 0.0057157800000000, 0.0025332500000000, -0.0000727600000000 ] - [ 0.0057157800000000, 0.0025332500000000, 0.0000727600000000 ] - [ -0.0006451400000000, -0.0064442000000000, 0.0000168300000000 ] - [ -0.0006451400000000, -0.0064442000000000, -0.0000168300000000 ] - [ -0.0049856900000000, 0.0040853200000000, -0.0003036900000000 ] - [ -0.0049856900000000, 0.0040853200000000, 0.0003036900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0721434900000000, -0.0214331400000000, 0.0000000000000000 ] - [ -0.0006084500000000, -0.0061253500000000, 0.0000000000000000 ] - [ -0.0065263400000000, 0.0033450700000000, 0.0000000000000000 ] - [ -0.0049665400000000, 0.0037171000000000, 0.0000000000000000 ] - [ 0.0051367000000000, 0.0033870100000000, 0.0000000000000000 ] - [ 0.0056918000000000, 0.0024338300000000, 0.0000000000000000 ] - [ -0.0050537700000000, -0.0038318700000000, -0.0000333400000000 ] - [ -0.0050537700000000, -0.0038318700000000, 0.0000333400000000 ] - [ -0.0005960300000000, 0.0059826600000000, -0.0000125700000000 ] - [ -0.0005960300000000, 0.0059826600000000, 0.0000125700000000 ] - [ 0.0057632200000000, -0.0024191800000000, 0.0000255400000000 ] - [ 0.0057632200000000, -0.0024191800000000, -0.0000255400000000 ] - [ -0.0035390100000000, 0.0009294300000000, 0.0000000000000000 ] - [ -0.0016583900000000, 0.0012647900000000, 0.0000000000000000 ] - [ 0.0002992500000000, -0.0015021600000000, 0.0000000000000000 ] - [ 0.0020549700000000, 0.0007552900000000, 0.0000000000000000 ] - [ -0.0005033900000000, -0.0022074800000000, 0.0000000000000000 ] - [ -0.0002920100000000, -0.0021233700000000, 0.0000000000000000 ] - [ 0.0019971400000000, -0.0011885000000000, -0.0009582400000000 ] - [ 0.0019971400000000, -0.0011885000000000, 0.0009582400000000 ] - [ -0.0019391600000000, -0.0011870700000000, -0.0001679200000000 ] - [ -0.0019391600000000, -0.0011870700000000, 0.0001679200000000 ] - [ -0.0000006600000000, 0.0022068100000000, 0.0000459300000000 ] - [ -0.0000006600000000, 0.0022068100000000, -0.0000459300000000 ] - [ -0.0138226200000000, 0.0012210000000000, 0.0000000000000000 ] - [ -0.0051202000000000, 0.0003105500000000, 0.0000000000000000 ] - [ 0.0026355300000000, 0.0044448000000000, 0.0000000000000000 ] - [ 0.0028619600000000, 0.0042831000000000, 0.0000000000000000 ] - [ 0.0008277200000000, -0.0011779400000000, 0.0000000000000000 ] - [ 0.0023266300000000, -0.0046302600000000, 0.0000000000000000 ] - [ 0.0027332800000000, -0.0042578200000000, 0.0001031400000000 ] - [ 0.0027332800000000, -0.0042578200000000, -0.0001031400000000 ] - [ -0.0051649900000000, -0.0002967600000000, 0.0000683500000000 ] - [ -0.0051649900000000, -0.0002967600000000, -0.0000683500000000 ] - [ 0.0030886500000000, 0.0045579000000000, 0.0015154100000000 ] - [ 0.0030886500000000, 0.0045579000000000, -0.0015154100000000 ] - [ -0.0034070800000000, 0.0022401300000000, -0.0037254800000000 ] - [ -0.0000153400000000, -0.0000973700000000, -0.0002962400000000 ] - [ -0.0000153400000000, -0.0000973700000000, 0.0002962400000000 ] - [ -0.0034070800000000, 0.0022401300000000, 0.0037254800000000 ] - [ 0.0000394800000000, 0.0003189800000000, 0.0002562700000000 ] - [ 0.0000047600000000, 0.0000701700000000, 0.0002006100000000 ] - [ 0.0000394800000000, 0.0003189800000000, -0.0002562700000000 ] - [ 0.0000047600000000, 0.0000701700000000, -0.0002006100000000 ] - [ 0.0000246000000000, -0.0002069400000000, -0.0003093000000000 ] - [ 0.0000440000000000, -0.0000403800000000, 0.0000250600000000 ] - [ 0.0000440000000000, -0.0000403800000000, -0.0000250600000000 ] - [ 0.0000246000000000, -0.0002069400000000, 0.0003093000000000 ] - [ -0.0066299600000000, -0.0025683100000000, -0.0000449300000000 ] - [ -0.0066299600000000, -0.0025683100000000, 0.0000449300000000 ] - [ 0.0054840300000000, -0.0041957500000000, 0.0002247600000000 ] - [ 0.0054840300000000, -0.0041957500000000, -0.0002247600000000 ] - [ 0.0012151500000000, 0.0070878000000000, 0.0000062600000000 ] - [ 0.0012151500000000, 0.0070878000000000, -0.0000062600000000 ] - [ -0.0068096400000000, 0.0025555600000000, 0.0000000000000000 ] - [ -0.0067371200000000, 0.0025603100000000, 0.0000000000000000 ] - [ 0.0021743400000000, -0.0060539200000000, 0.0000000000000000 ] - [ 0.0012014800000000, -0.0070885800000000, 0.0000000000000000 ] - [ 0.0037902000000000, 0.0133051300000000, 0.0000000000000000 ] - [ 0.0055216300000000, 0.0045797400000000, 0.0000000000000000 ] - [ 0.0005521600000000, -0.0013623300000000, 0.0001068300000000 ] - [ 0.0005363700000000, -0.0009073400000000, -0.0000270500000000 ] - [ 0.0005517700000000, 0.0009132900000000, 0.0000209600000000 ] - [ 0.0005921300000000, 0.0009122400000000, 0.0000612700000000 ] - [ -0.0011891300000000, 0.0001535300000000, 0.0000768700000000 ] - [ -0.0010882400000000, 0.0008403600000000, -0.0001147600000000 ] - [ -0.0010882400000000, 0.0008403600000000, 0.0001147600000000 ] - [ -0.0011891300000000, 0.0001535300000000, -0.0000768700000000 ] - [ 0.0005921300000000, 0.0009122400000000, -0.0000612700000000 ] - [ 0.0005517700000000, 0.0009132900000000, -0.0000209600000000 ] - [ 0.0005363700000000, -0.0009073400000000, 0.0000270500000000 ] - [ 0.0005521600000000, -0.0013623300000000, -0.0001068300000000 ] - [ -0.0007710900000000, -0.0001935000000000, -0.0011492300000000 ] - [ -0.0008563200000000, -0.0002388700000000, -0.0012499600000000 ] - [ 0.0003082000000000, 0.0008049300000000, -0.0011627300000000 ] - [ 0.0002412300000000, 0.0008889800000000, -0.0012301600000000 ] - [ -0.0196180200000000, 0.0065956400000000, 0.0259344500000000 ] - [ 0.0005181900000000, -0.0006104200000000, -0.0013901300000000 ] - [ -0.0005651300000000, -0.0010964300000000, 0.0014502200000000 ] - [ 0.0001764600000000, -0.0009387300000000, 0.0012517700000000 ] - [ 0.0005181900000000, -0.0006104200000000, 0.0013901300000000 ] - [ -0.0196180200000000, 0.0065956400000000, -0.0259344500000000 ] - [ -0.0008563200000000, -0.0002388700000000, 0.0012499600000000 ] - [ -0.0007710900000000, -0.0001935000000000, 0.0011492300000000 ] - [ 0.0002412300000000, 0.0008889800000000, 0.0012301600000000 ] - [ 0.0003082000000000, 0.0008049300000000, 0.0011627300000000 ] - [ 0.0004982300000000, 0.0008121200000000, -0.0011404400000000 ] - [ 0.0006319000000000, 0.0006500300000000, -0.0012465700000000 ] - [ -0.0008252000000000, 0.0002581700000000, -0.0012303200000000 ] - [ -0.0008869500000000, 0.0002406200000000, -0.0012374600000000 ] - [ -0.0008252000000000, 0.0002581700000000, 0.0012303200000000 ] - [ -0.0008869500000000, 0.0002406200000000, 0.0012374600000000 ] - [ 0.0004982300000000, 0.0008121200000000, 0.0011404400000000 ] - [ 0.0006319000000000, 0.0006500300000000, 0.0012465700000000 ] - [ -0.0005651300000000, -0.0010964300000000, -0.0014502200000000 ] - [ 0.0001764600000000, -0.0009387300000000, -0.0012517700000000 ] - [ -0.0099571900000000, -0.0092221900000000, 0.0000000000000000 ] - [ -0.0007529700000000, 0.0064771400000000, 0.0000000000000000 ] - [ 0.0062480500000000, -0.0027900100000000, 0.0000000000000000 ] - [ 0.0059814500000000, -0.0026367500000000, 0.0000000000000000 ] - [ -0.0050023000000000, -0.0041870100000000, 0.0000000000000000 ] - [ -0.0052512900000000, -0.0038418200000000, 0.0000000000000000 ] - [ 0.0062201500000000, 0.0026941100000000, 0.0000751000000000 ] - [ 0.0062201500000000, 0.0026941100000000, -0.0000751000000000 ] - [ -0.0007821200000000, -0.0064925000000000, -0.0000167500000000 ] - [ -0.0007821200000000, -0.0064925000000000, 0.0000167500000000 ] - [ -0.0055057700000000, 0.0036266800000000, 0.0003024000000000 ] - [ -0.0055057700000000, 0.0036266800000000, -0.0003024000000000 ]- atom: 1 displacement: [ -0.0049999999944488, 0.0086602540410494, 0.0000000000000000 ] forces: - [ 0.0488156300000000, -0.0579329800000000, 0.0000000000000000 ] - [ -0.0006547000000000, -0.0061274500000000, 0.0000000000000000 ] - [ -0.0054927100000000, 0.0033475100000000, 0.0000000000000000 ] - [ -0.0048943600000000, 0.0036330800000000, 0.0000000000000000 ] - [ 0.0046208200000000, 0.0036764000000000, 0.0000000000000000 ] - [ 0.0055830300000000, 0.0024277600000000, 0.0000000000000000 ] - [ -0.0047880300000000, -0.0034593100000000, -0.0000590100000000 ] - [ -0.0047880300000000, -0.0034593100000000, 0.0000590100000000 ] - [ -0.0007723400000000, 0.0060489100000000, -0.0000296200000000 ] - [ -0.0007723400000000, 0.0060489100000000, 0.0000296200000000 ] - [ 0.0057413100000000, -0.0025335800000000, -0.0000211600000000 ] - [ 0.0057413100000000, -0.0025335800000000, 0.0000211600000000 ] - [ -0.0001027700000000, 0.0043545900000000, 0.0000000000000000 ] - [ -0.0017177700000000, 0.0013477200000000, 0.0000000000000000 ] - [ 0.0045534700000000, 0.0046809000000000, 0.0000000000000000 ] - [ 0.0019699800000000, 0.0008126100000000, 0.0000000000000000 ] - [ -0.0004242400000000, -0.0020628800000000, 0.0000000000000000 ] - [ -0.0002894100000000, -0.0021253100000000, 0.0000000000000000 ] - [ 0.0020009000000000, -0.0011977500000000, 0.0000397800000000 ] - [ 0.0020009000000000, -0.0011977500000000, -0.0000397800000000 ] - [ -0.0019630200000000, -0.0012003000000000, -0.0002156100000000 ] - [ -0.0019630200000000, -0.0012003000000000, 0.0002156100000000 ] - [ -0.0000636200000000, 0.0022552400000000, -0.0003725200000000 ] - [ -0.0000636200000000, 0.0022552400000000, 0.0003725200000000 ] - [ -0.0082017900000000, 0.0002935900000000, 0.0000000000000000 ] - [ -0.0051533600000000, 0.0002668800000000, 0.0000000000000000 ] - [ 0.0028648400000000, 0.0044606600000000, 0.0000000000000000 ] - [ 0.0028542200000000, 0.0042981700000000, 0.0000000000000000 ] - [ 0.0022914400000000, -0.0008116300000000, 0.0000000000000000 ] - [ 0.0022604600000000, -0.0045552500000000, 0.0000000000000000 ] - [ 0.0028645400000000, -0.0042633000000000, -0.0000692700000000 ] - [ 0.0028645400000000, -0.0042633000000000, 0.0000692700000000 ] - [ -0.0052698500000000, -0.0002671500000000, 0.0001055500000000 ] - [ -0.0052698500000000, -0.0002671500000000, -0.0001055500000000 ] - [ 0.0024599000000000, 0.0038286700000000, 0.0017554600000000 ] - [ 0.0024599000000000, 0.0038286700000000, -0.0017554600000000 ] - [ -0.0035799200000000, 0.0021748100000000, -0.0036305800000000 ] - [ 0.0000257700000000, 0.0000679800000000, -0.0002887000000000 ] - [ 0.0000257700000000, 0.0000679800000000, 0.0002887000000000 ] - [ -0.0035799200000000, 0.0021748100000000, 0.0036305800000000 ] - [ -0.0002422100000000, -0.0001952000000000, 0.0001755500000000 ] - [ -0.0000309000000000, 0.0000070700000000, 0.0001914400000000 ] - [ -0.0002422100000000, -0.0001952000000000, -0.0001755500000000 ] - [ -0.0000309000000000, 0.0000070700000000, -0.0001914400000000 ] - [ 0.0001533700000000, -0.0000559700000000, -0.0001634200000000 ] - [ 0.0000525300000000, -0.0000820000000000, 0.0000140900000000 ] - [ 0.0000525300000000, -0.0000820000000000, -0.0000140900000000 ] - [ 0.0001533700000000, -0.0000559700000000, 0.0001634200000000 ] - [ -0.0067005700000000, -0.0025254300000000, -0.0000097400000000 ] - [ -0.0067005700000000, -0.0025254300000000, 0.0000097400000000 ] - [ 0.0055968300000000, -0.0041521000000000, 0.0005000000000000 ] - [ 0.0055968300000000, -0.0041521000000000, -0.0005000000000000 ] - [ 0.0011872200000000, 0.0069393200000000, 0.0000311500000000 ] - [ 0.0011872200000000, 0.0069393200000000, -0.0000311500000000 ] - [ -0.0065477100000000, 0.0021925600000000, 0.0000000000000000 ] - [ -0.0066953800000000, 0.0025254000000000, 0.0000000000000000 ] - [ 0.0015874400000000, -0.0068708000000000, 0.0000000000000000 ] - [ 0.0011833300000000, -0.0070425200000000, 0.0000000000000000 ] - [ -0.0059394900000000, 0.0312227300000000, 0.0000000000000000 ] - [ 0.0055621900000000, 0.0045393900000000, 0.0000000000000000 ] - [ 0.0004018700000000, -0.0007113200000000, -0.0000971000000000 ] - [ 0.0004873900000000, -0.0009526900000000, -0.0000609800000000 ] - [ 0.0005416600000000, 0.0009131000000000, 0.0000439900000000 ] - [ 0.0005522200000000, 0.0008985800000000, 0.0000347800000000 ] - [ -0.0010240900000000, -0.0000018800000000, 0.0000171400000000 ] - [ -0.0001829100000000, 0.0006892200000000, -0.0009134800000000 ] - [ -0.0001829100000000, 0.0006892200000000, 0.0009134800000000 ] - [ -0.0010240900000000, -0.0000018800000000, -0.0000171400000000 ] - [ 0.0005522200000000, 0.0008985800000000, -0.0000347800000000 ] - [ 0.0005416600000000, 0.0009131000000000, -0.0000439900000000 ] - [ 0.0004873900000000, -0.0009526900000000, 0.0000609800000000 ] - [ 0.0004018700000000, -0.0007113200000000, 0.0000971000000000 ] - [ -0.0008951600000000, -0.0002125100000000, -0.0011373500000000 ] - [ -0.0009118400000000, -0.0002326300000000, -0.0012502500000000 ] - [ 0.0003560400000000, 0.0007767300000000, -0.0010949700000000 ] - [ 0.0002412600000000, 0.0008619200000000, -0.0012673100000000 ] - [ -0.0157858500000000, 0.0034996600000000, 0.0195119200000000 ] - [ 0.0004769900000000, -0.0006508600000000, -0.0014130200000000 ] - [ -0.0000360500000000, -0.0008062700000000, 0.0013852200000000 ] - [ 0.0002289000000000, -0.0008760500000000, 0.0012949100000000 ] - [ 0.0004769900000000, -0.0006508600000000, 0.0014130200000000 ] - [ -0.0157858500000000, 0.0034996600000000, -0.0195119200000000 ] - [ -0.0009118400000000, -0.0002326300000000, 0.0012502500000000 ] - [ -0.0008951600000000, -0.0002125100000000, 0.0011373500000000 ] - [ 0.0002412600000000, 0.0008619200000000, 0.0012673100000000 ] - [ 0.0003560400000000, 0.0007767300000000, 0.0010949700000000 ] - [ 0.0006003600000000, 0.0009983100000000, -0.0012752600000000 ] - [ 0.0006656200000000, 0.0006427000000000, -0.0012341000000000 ] - [ -0.0009122400000000, 0.0001481700000000, -0.0012757500000000 ] - [ -0.0008958500000000, 0.0002222000000000, -0.0012379900000000 ] - [ -0.0009122400000000, 0.0001481700000000, 0.0012757500000000 ] - [ -0.0008958500000000, 0.0002222000000000, 0.0012379900000000 ] - [ 0.0006003600000000, 0.0009983100000000, 0.0012752600000000 ] - [ 0.0006656200000000, 0.0006427000000000, 0.0012341000000000 ] - [ -0.0000360500000000, -0.0008062700000000, -0.0013852200000000 ] - [ 0.0002289000000000, -0.0008760500000000, -0.0012949100000000 ] - [ 0.0001740600000000, 0.0071876600000000, 0.0000000000000000 ] - [ -0.0007338700000000, 0.0064898200000000, 0.0000000000000000 ] - [ 0.0055585900000000, -0.0025315500000000, 0.0000000000000000 ] - [ 0.0059118100000000, -0.0026176000000000, 0.0000000000000000 ] - [ -0.0048790800000000, -0.0043908800000000, 0.0000000000000000 ] - [ -0.0052207900000000, -0.0038817700000000, 0.0000000000000000 ] - [ 0.0059770400000000, 0.0025573400000000, -0.0000151200000000 ] - [ 0.0059770400000000, 0.0025573400000000, 0.0000151200000000 ] - [ -0.0006798600000000, -0.0065136600000000, 0.0000023000000000 ] - [ -0.0006798600000000, -0.0065136600000000, -0.0000023000000000 ] - [ -0.0052993800000000, 0.0039566100000000, -0.0001210600000000 ] - [ -0.0052993800000000, 0.0039566100000000, 0.0001210600000000 ]- atom: 1 displacement: [ 0.0049999999944488, -0.0086602540410494, 0.0000000000000000 ] forces: - [ -0.0507036100000000, 0.0469991900000000, 0.0000000000000000 ] - [ -0.0008298400000000, -0.0060787700000000, 0.0000000000000000 ] - [ -0.0043339200000000, 0.0040366500000000, 0.0000000000000000 ] - [ -0.0049297000000000, 0.0037533500000000, 0.0000000000000000 ] - [ 0.0066840400000000, 0.0011470600000000, 0.0000000000000000 ] - [ 0.0057291100000000, 0.0023841400000000, 0.0000000000000000 ] - [ -0.0050407500000000, -0.0039277200000000, 0.0000585700000000 ] - [ -0.0050407500000000, -0.0039277200000000, -0.0000585700000000 ] - [ -0.0007160900000000, 0.0061549100000000, 0.0000321500000000 ] - [ -0.0007160900000000, 0.0061549100000000, -0.0000321500000000 ] - [ 0.0055685400000000, -0.0022811000000000, 0.0000205600000000 ] - [ 0.0055685400000000, -0.0022811000000000, -0.0000205600000000 ] - [ -0.0032964200000000, -0.0017361900000000, 0.0000000000000000 ] - [ -0.0016824600000000, 0.0012382800000000, 0.0000000000000000 ] - [ -0.0006418800000000, -0.0030580100000000, 0.0000000000000000 ] - [ 0.0019644800000000, 0.0008402700000000, 0.0000000000000000 ] - [ -0.0001145400000000, -0.0021690400000000, 0.0000000000000000 ] - [ -0.0002489200000000, -0.0021085000000000, 0.0000000000000000 ] - [ 0.0019407400000000, -0.0004563500000000, -0.0000377800000000 ] - [ 0.0019407400000000, -0.0004563500000000, 0.0000377800000000 ] - [ -0.0014372900000000, -0.0013823100000000, 0.0002131300000000 ] - [ -0.0014372900000000, -0.0013823100000000, -0.0002131300000000 ] - [ -0.0004704800000000, 0.0019808200000000, 0.0003674700000000 ] - [ -0.0004704800000000, 0.0019808200000000, -0.0003674700000000 ] - [ -0.0020835500000000, 0.0003840800000000, 0.0000000000000000 ] - [ -0.0051279600000000, 0.0004036400000000, 0.0000000000000000 ] - [ 0.0028606500000000, 0.0041116300000000, 0.0000000000000000 ] - [ 0.0028703200000000, 0.0042725800000000, 0.0000000000000000 ] - [ 0.0023062900000000, -0.0085036200000000, 0.0000000000000000 ] - [ 0.0023037500000000, -0.0046946100000000, 0.0000000000000000 ] - [ 0.0028577900000000, -0.0043069900000000, 0.0000693400000000 ] - [ 0.0028577900000000, -0.0043069900000000, -0.0000693400000000 ] - [ -0.0050234500000000, -0.0004031000000000, -0.0001054000000000 ] - [ -0.0050234500000000, -0.0004031000000000, 0.0001054000000000 ] - [ 0.0021081000000000, 0.0054155900000000, -0.0017938500000000 ] - [ 0.0021081000000000, 0.0054155900000000, 0.0017938500000000 ] - [ 0.0034843400000000, -0.0021395600000000, 0.0031530400000000 ] - [ -0.0000250300000000, -0.0000680400000000, -0.0000794700000000 ] - [ -0.0000250300000000, -0.0000680400000000, 0.0000794700000000 ] - [ 0.0034843400000000, -0.0021395600000000, -0.0031530400000000 ] - [ 0.0002391700000000, 0.0001931300000000, 0.0001917100000000 ] - [ 0.0000295600000000, -0.0000074900000000, 0.0001761900000000 ] - [ 0.0002391700000000, 0.0001931300000000, -0.0001917100000000 ] - [ 0.0000295600000000, -0.0000074900000000, -0.0001761900000000 ] - [ -0.0001551700000000, 0.0000517800000000, 0.0001620800000000 ] - [ -0.0000553700000000, 0.0000775200000000, -0.0000136000000000 ] - [ -0.0000553700000000, 0.0000775200000000, 0.0000136000000000 ] - [ -0.0001551700000000, 0.0000517800000000, -0.0001620800000000 ] - [ -0.0067447600000000, -0.0025664200000000, 0.0000095000000000 ] - [ -0.0067447600000000, -0.0025664200000000, -0.0000095000000000 ] - [ 0.0055224500000000, -0.0049477400000000, -0.0005004900000000 ] - [ 0.0055224500000000, -0.0049477400000000, 0.0005004900000000 ] - [ 0.0011499800000000, 0.0072548900000000, -0.0000301900000000 ] - [ 0.0011499800000000, 0.0072548900000000, 0.0000301900000000 ] - [ -0.0068923900000000, 0.0028819400000000, 0.0000000000000000 ] - [ -0.0067461100000000, 0.0025541400000000, 0.0000000000000000 ] - [ 0.0007262700000000, -0.0073194000000000, 0.0000000000000000 ] - [ 0.0011290400000000, -0.0071477600000000, 0.0000000000000000 ] - [ 0.0174265900000000, -0.0235865600000000, 0.0000000000000000 ] - [ 0.0055635900000000, 0.0045830200000000, 0.0000000000000000 ] - [ 0.0006518500000000, -0.0011193300000000, 0.0000982800000000 ] - [ 0.0005688900000000, -0.0008702200000000, 0.0000592500000000 ] - [ 0.0005145600000000, 0.0009164100000000, -0.0000433800000000 ] - [ 0.0005044000000000, 0.0009307100000000, -0.0000344500000000 ] - [ -0.0010823000000000, 0.0000057200000000, -0.0000187100000000 ] - [ -0.0019271700000000, -0.0006782700000000, 0.0009201400000000 ] - [ -0.0019271700000000, -0.0006782700000000, -0.0009201400000000 ] - [ -0.0010823000000000, 0.0000057200000000, 0.0000187100000000 ] - [ 0.0005044000000000, 0.0009307100000000, 0.0000344500000000 ] - [ 0.0005145600000000, 0.0009164100000000, 0.0000433800000000 ] - [ 0.0005688900000000, -0.0008702200000000, -0.0000592500000000 ] - [ 0.0006518500000000, -0.0011193300000000, -0.0000982800000000 ] - [ -0.0009008800000000, -0.0002637100000000, -0.0013518000000000 ] - [ -0.0008837200000000, -0.0002441200000000, -0.0012395800000000 ] - [ 0.0001222500000000, 0.0010166500000000, -0.0013915200000000 ] - [ 0.0002370700000000, 0.0009315500000000, -0.0012214800000000 ] - [ 0.0171935100000000, -0.0046703700000000, -0.0222524300000000 ] - [ 0.0008348400000000, -0.0006717200000000, -0.0010764100000000 ] - [ 0.0005182200000000, -0.0009866900000000, 0.0011055500000000 ] - [ 0.0002558700000000, -0.0009172700000000, 0.0011943700000000 ] - [ 0.0008348400000000, -0.0006717200000000, 0.0010764100000000 ] - [ 0.0171935100000000, -0.0046703700000000, 0.0222524300000000 ] - [ -0.0008837200000000, -0.0002441200000000, 0.0012395800000000 ] - [ -0.0009008800000000, -0.0002637100000000, 0.0013518000000000 ] - [ 0.0002370700000000, 0.0009315500000000, 0.0012214800000000 ] - [ 0.0001222500000000, 0.0010166500000000, 0.0013915200000000 ] - [ 0.0007182300000000, 0.0002983900000000, -0.0012024600000000 ] - [ 0.0006494000000000, 0.0006683500000000, -0.0012550500000000 ] - [ -0.0008862800000000, 0.0003236600000000, -0.0012151800000000 ] - [ -0.0009027000000000, 0.0002507600000000, -0.0012524400000000 ] - [ -0.0008862800000000, 0.0003236600000000, 0.0012151800000000 ] - [ -0.0009027000000000, 0.0002507600000000, 0.0012524400000000 ] - [ 0.0007182300000000, 0.0002983900000000, 0.0012024600000000 ] - [ 0.0006494000000000, 0.0006683500000000, 0.0012550500000000 ] - [ 0.0005182200000000, -0.0009866900000000, -0.0011055500000000 ] - [ 0.0002558700000000, -0.0009172700000000, -0.0011943700000000 ] - [ -0.0015923000000000, 0.0056832300000000, 0.0000000000000000 ] - [ -0.0007069800000000, 0.0064619700000000, 0.0000000000000000 ] - [ 0.0063630900000000, -0.0026980800000000, 0.0000000000000000 ] - [ 0.0060115300000000, -0.0026144500000000, 0.0000000000000000 ] - [ -0.0056082500000000, -0.0033169900000000, 0.0000000000000000 ] - [ -0.0052726000000000, -0.0038222600000000, 0.0000000000000000 ] - [ 0.0059601900000000, 0.0026695900000000, 0.0000157300000000 ] - [ 0.0059601900000000, 0.0026695900000000, -0.0000157300000000 ] - [ -0.0007459300000000, -0.0064261000000000, -0.0000029800000000 ] - [ -0.0007459300000000, -0.0064261000000000, 0.0000029800000000 ] - [ -0.0051962400000000, 0.0037536900000000, 0.0001234400000000 ] - [ -0.0051962400000000, 0.0037536900000000, -0.0001234400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0018062700000000, -0.0058358300000000, -0.0951574700000000 ] - [ -0.0007393600000000, -0.0061062000000000, 0.0003479000000000 ] - [ -0.0049131600000000, 0.0036908500000000, -0.0004147800000000 ] - [ -0.0049156300000000, 0.0036926900000000, 0.0002950000000000 ] - [ 0.0056559300000000, 0.0024094300000000, -0.0004152700000000 ] - [ 0.0056561300000000, 0.0024094700000000, 0.0002946100000000 ] - [ -0.0048588200000000, -0.0036985700000000, 0.0002825900000000 ] - [ -0.0049764800000000, -0.0036884900000000, 0.0002829200000000 ] - [ -0.0007541100000000, 0.0060746000000000, -0.0002491500000000 ] - [ -0.0007296500000000, 0.0061320000000000, -0.0002526300000000 ] - [ 0.0056086600000000, -0.0024132200000000, -0.0002301400000000 ] - [ 0.0057008900000000, -0.0024082700000000, -0.0002324600000000 ] - [ -0.0017087700000000, 0.0012972000000000, -0.0009245600000000 ] - [ -0.0017037000000000, 0.0012939900000000, 0.0001720600000000 ] - [ 0.0019717000000000, 0.0008344800000000, -0.0018096300000000 ] - [ 0.0019711300000000, 0.0008280500000000, 0.0002986300000000 ] - [ -0.0002693100000000, -0.0021210900000000, 0.0000655200000000 ] - [ -0.0002689100000000, -0.0021202800000000, 0.0001609400000000 ] - [ 0.0027184600000000, -0.0002012900000000, 0.0019083600000000 ] - [ 0.0012168800000000, -0.0014618700000000, 0.0019268500000000 ] - [ -0.0015232200000000, -0.0013862800000000, 0.0003374000000000 ] - [ -0.0018824900000000, -0.0011993800000000, 0.0003379100000000 ] - [ -0.0001863300000000, 0.0015393400000000, 0.0006817500000000 ] - [ -0.0003506000000000, 0.0027082900000000, 0.0006867800000000 ] - [ -0.0051519500000000, 0.0003395900000000, -0.0020364800000000 ] - [ -0.0051445900000000, 0.0003380700000000, 0.0002976200000000 ] - [ 0.0028659800000000, 0.0042869800000000, 0.0001445900000000 ] - [ 0.0028662500000000, 0.0042867200000000, 0.0001324300000000 ] - [ 0.0022868100000000, -0.0046283800000000, -0.0010499000000000 ] - [ 0.0022814100000000, -0.0046283300000000, 0.0001126700000000 ] - [ 0.0030385200000000, -0.0043303100000000, -0.0001659300000000 ] - [ 0.0026909400000000, -0.0042419600000000, -0.0001683500000000 ] - [ -0.0050416200000000, -0.0003748000000000, -0.0001958100000000 ] - [ -0.0052575300000000, -0.0003016600000000, -0.0001968700000000 ] - [ 0.0005059500000000, 0.0051318200000000, 0.0007865700000000 ] - [ 0.0041329200000000, 0.0040863000000000, 0.0008664800000000 ] - [ 0.0034448400000000, -0.0021217400000000, 0.0034683900000000 ] - [ 0.0000711500000000, -0.0000703600000000, -0.0004579600000000 ] - [ -0.0000708200000000, 0.0000695100000000, -0.0000906600000000 ] - [ -0.0035527800000000, 0.0021881500000000, 0.0039076500000000 ] - [ 0.0000059200000000, -0.0000620500000000, 0.0002884300000000 ] - [ -0.0000282100000000, 0.0000126300000000, 0.0000829300000000 ] - [ -0.0000067200000000, 0.0000618400000000, -0.0000762500000000 ] - [ 0.0000270900000000, -0.0000122100000000, -0.0002850800000000 ] - [ 0.0001171500000000, -0.0000373200000000, 0.0001839600000000 ] - [ -0.0001204000000000, 0.0001180300000000, -0.0002300800000000 ] - [ 0.0001172300000000, -0.0001221200000000, -0.0002300000000000 ] - [ -0.0001175700000000, 0.0000290600000000, 0.0001875300000000 ] - [ -0.0067215300000000, -0.0025403000000000, -0.0000322400000000 ] - [ -0.0067255900000000, -0.0025502900000000, -0.0000321800000000 ] - [ 0.0056400300000000, -0.0042843400000000, 0.0006600100000000 ] - [ 0.0054766800000000, -0.0048249000000000, 0.0006670200000000 ] - [ 0.0011129700000000, 0.0072694800000000, 0.0000609100000000 ] - [ 0.0012268000000000, 0.0069259100000000, 0.0000608100000000 ] - [ -0.0067214700000000, 0.0025390000000000, 0.0000796300000000 ] - [ -0.0067218000000000, 0.0025391000000000, -0.0000227700000000 ] - [ 0.0011583600000000, -0.0070935400000000, -0.0003502300000000 ] - [ 0.0011576800000000, -0.0070957200000000, -0.0000279100000000 ] - [ 0.0055348000000000, 0.0046307600000000, -0.0003566300000000 ] - [ 0.0055624100000000, 0.0045621600000000, -0.0000045200000000 ] - [ 0.0006471200000000, -0.0014515300000000, 0.0002096800000000 ] - [ 0.0004334700000000, -0.0008898100000000, -0.0002213600000000 ] - [ 0.0005151400000000, 0.0009353800000000, -0.0001214500000000 ] - [ 0.0004894100000000, 0.0008972900000000, 0.0000363700000000 ] - [ -0.0007606300000000, -0.0002441300000000, -0.0002813700000000 ] - [ -0.0016148400000000, 0.0000164500000000, -0.0000794500000000 ] - [ -0.0004882700000000, -0.0000040000000000, -0.0000662500000000 ] - [ -0.0013474300000000, 0.0002503100000000, -0.0002810800000000 ] - [ 0.0005665100000000, 0.0009313400000000, 0.0000354200000000 ] - [ 0.0005406100000000, 0.0008927800000000, -0.0001210800000000 ] - [ 0.0006224600000000, -0.0009313600000000, -0.0002197800000000 ] - [ 0.0004078700000000, -0.0003720100000000, 0.0002091500000000 ] - [ -0.0009301700000000, -0.0002248000000000, -0.0011023700000000 ] - [ -0.0008487000000000, -0.0002337700000000, -0.0013492900000000 ] - [ 0.0002036700000000, 0.0009532200000000, -0.0010830400000000 ] - [ 0.0002593500000000, 0.0008666000000000, -0.0013456200000000 ] - [ -0.0227475200000000, 0.0066889100000000, 0.0403254800000000 ] - [ 0.0005489800000000, -0.0005375000000000, -0.0015710400000000 ] - [ -0.0001536500000000, -0.0011375900000000, 0.0019959500000000 ] - [ 0.0001723500000000, -0.0009164200000000, 0.0011200900000000 ] - [ 0.0007602800000000, -0.0007824500000000, 0.0009217800000000 ] - [ 0.0252217800000000, -0.0083535900000000, 0.0443149900000000 ] - [ -0.0009461900000000, -0.0002435600000000, 0.0011404700000000 ] - [ -0.0008647800000000, -0.0002523300000000, 0.0013889900000000 ] - [ 0.0002187500000000, 0.0009272300000000, 0.0011430500000000 ] - [ 0.0002744600000000, 0.0008405600000000, 0.0014061900000000 ] - [ 0.0007159600000000, 0.0004423400000000, -0.0008799200000000 ] - [ 0.0006115600000000, 0.0006473000000000, -0.0012889800000000 ] - [ -0.0009051200000000, 0.0002428000000000, -0.0012303000000000 ] - [ -0.0009157700000000, 0.0002432000000000, -0.0013748400000000 ] - [ -0.0008937400000000, 0.0002305200000000, 0.0012595200000000 ] - [ -0.0008828200000000, 0.0002303900000000, 0.0011159400000000 ] - [ 0.0005991000000000, 0.0008682000000000, 0.0016082700000000 ] - [ 0.0007035100000000, 0.0006635000000000, 0.0012007300000000 ] - [ 0.0006403500000000, -0.0006526300000000, -0.0004924300000000 ] - [ 0.0003115200000000, -0.0008783600000000, -0.0013701200000000 ] - [ -0.0007511600000000, 0.0064279700000000, -0.0006147300000000 ] - [ -0.0007197000000000, 0.0064750600000000, -0.0000347500000000 ] - [ 0.0059594500000000, -0.0026172900000000, 0.0001846900000000 ] - [ 0.0059606800000000, -0.0026163100000000, 0.0000110500000000 ] - [ -0.0052444500000000, -0.0038515300000000, -0.0001510900000000 ] - [ -0.0052453700000000, -0.0038512000000000, 0.0000007800000000 ] - [ 0.0056161800000000, 0.0024722000000000, 0.0000659800000000 ] - [ 0.0063207600000000, 0.0027568800000000, 0.0000654300000000 ] - [ -0.0006925000000000, -0.0064194000000000, -0.0000127000000000 ] - [ -0.0007322500000000, -0.0065171600000000, -0.0000129500000000 ] - [ -0.0055940300000000, 0.0036039600000000, 0.0005852000000000 ] - [ -0.0048944700000000, 0.0041099200000000, 0.0005898400000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011005500000000, -0.0031946500000000, 0.0000000000000000 ] - [ -0.0007810200000000, -0.0061476400000000, 0.0000000000000000 ] - [ -0.0047904600000000, 0.0036603500000000, 0.0000000000000000 ] - [ -0.0049108600000000, 0.0036956100000000, 0.0000000000000000 ] - [ 0.0131152100000000, 0.0034362700000000, 0.0000000000000000 ] - [ 0.0056613500000000, 0.0023926700000000, 0.0000000000000000 ] - [ -0.0052540400000000, -0.0035123200000000, -0.0001680600000000 ] - [ -0.0052540400000000, -0.0035123200000000, 0.0001680600000000 ] - [ -0.0005007800000000, 0.0062680000000000, -0.0001812100000000 ] - [ -0.0005007800000000, 0.0062680000000000, 0.0001812100000000 ] - [ 0.0056611200000000, -0.0026611800000000, -0.0004680800000000 ] - [ 0.0056611200000000, -0.0026611800000000, 0.0004680800000000 ] - [ -0.0654839400000000, -0.0183204100000000, 0.0000000000000000 ] - [ -0.0017979100000000, 0.0012721200000000, 0.0000000000000000 ] - [ 0.0023321400000000, 0.0018108300000000, 0.0000000000000000 ] - [ 0.0019412100000000, 0.0008613600000000, 0.0000000000000000 ] - [ 0.0015569100000000, -0.0022590400000000, 0.0000000000000000 ] - [ -0.0002125900000000, -0.0021044300000000, 0.0000000000000000 ] - [ 0.0019578500000000, -0.0007894500000000, 0.0000469900000000 ] - [ 0.0019578500000000, -0.0007894500000000, -0.0000469900000000 ] - [ -0.0015775700000000, -0.0012366600000000, 0.0001441000000000 ] - [ -0.0015775700000000, -0.0012366600000000, -0.0001441000000000 ] - [ -0.0011596600000000, 0.0018538000000000, 0.0012864400000000 ] - [ -0.0011596600000000, 0.0018538000000000, -0.0012864400000000 ] - [ -0.0032182100000000, -0.0023806600000000, 0.0000000000000000 ] - [ -0.0051618400000000, 0.0003058900000000, 0.0000000000000000 ] - [ 0.0040445200000000, 0.0010571800000000, 0.0000000000000000 ] - [ 0.0027862800000000, 0.0042874100000000, 0.0000000000000000 ] - [ 0.0025905300000000, -0.0048247400000000, 0.0000000000000000 ] - [ 0.0022965800000000, -0.0046285800000000, 0.0000000000000000 ] - [ 0.0029484000000000, -0.0043896900000000, 0.0000472900000000 ] - [ 0.0029484000000000, -0.0043896900000000, -0.0000472900000000 ] - [ -0.0052281700000000, -0.0003020500000000, 0.0000321000000000 ] - [ -0.0052281700000000, -0.0003020500000000, -0.0000321000000000 ] - [ 0.0021574100000000, 0.0045191400000000, 0.0000200100000000 ] - [ 0.0021574100000000, 0.0045191400000000, -0.0000200100000000 ] - [ 0.0000434000000000, -0.0001624700000000, -0.0004744100000000 ] - [ -0.0000274800000000, -0.0000204100000000, -0.0001626600000000 ] - [ -0.0000274800000000, -0.0000204100000000, 0.0001626600000000 ] - [ 0.0000434000000000, -0.0001624700000000, 0.0004744100000000 ] - [ 0.0044462700000000, 0.0015696500000000, -0.0038231700000000 ] - [ 0.0000042100000000, -0.0000609400000000, 0.0000730200000000 ] - [ 0.0044462700000000, 0.0015696500000000, 0.0038231700000000 ] - [ 0.0000042100000000, -0.0000609400000000, -0.0000730200000000 ] - [ -0.0001223400000000, 0.0003400500000000, -0.0000397600000000 ] - [ 0.0000017900000000, 0.0000412700000000, 0.0000243900000000 ] - [ 0.0000017900000000, 0.0000412700000000, -0.0000243900000000 ] - [ -0.0001223400000000, 0.0003400500000000, 0.0000397600000000 ] - [ -0.0069042400000000, -0.0024740900000000, 0.0000490500000000 ] - [ -0.0069042400000000, -0.0024740900000000, -0.0000490500000000 ] - [ 0.0056223400000000, -0.0045851700000000, -0.0000360600000000 ] - [ 0.0056223400000000, -0.0045851700000000, 0.0000360600000000 ] - [ 0.0014945900000000, 0.0068786300000000, 0.0004015600000000 ] - [ 0.0014945900000000, 0.0068786300000000, -0.0004015600000000 ] - [ -0.0004860700000000, -0.0032907000000000, 0.0000000000000000 ] - [ -0.0067041300000000, 0.0025490600000000, 0.0000000000000000 ] - [ 0.0006734800000000, -0.0070821500000000, 0.0000000000000000 ] - [ 0.0011337400000000, -0.0070902400000000, 0.0000000000000000 ] - [ 0.0052919400000000, 0.0042985800000000, 0.0000000000000000 ] - [ 0.0055642900000000, 0.0045692700000000, 0.0000000000000000 ] - [ 0.0197023700000000, 0.0088333400000000, 0.0263458600000000 ] - [ 0.0006496200000000, -0.0008234400000000, -0.0001696100000000 ] - [ 0.0004819900000000, 0.0009261100000000, 0.0000037400000000 ] - [ 0.0004223000000000, 0.0009627600000000, -0.0001351700000000 ] - [ -0.0010497200000000, -0.0000148600000000, -0.0000055300000000 ] - [ -0.0010897000000000, -0.0001110100000000, -0.0000827000000000 ] - [ -0.0010897000000000, -0.0001110100000000, 0.0000827000000000 ] - [ -0.0010497200000000, -0.0000148600000000, 0.0000055300000000 ] - [ 0.0004223000000000, 0.0009627600000000, 0.0001351700000000 ] - [ 0.0004819900000000, 0.0009261100000000, -0.0000037400000000 ] - [ 0.0006496200000000, -0.0008234400000000, 0.0001696100000000 ] - [ 0.0197023700000000, 0.0088333400000000, -0.0263458600000000 ] - [ -0.0008747200000000, -0.0001565200000000, -0.0013543700000000 ] - [ -0.0008977300000000, -0.0002301800000000, -0.0012395700000000 ] - [ 0.0006421800000000, 0.0007584000000000, -0.0015848800000000 ] - [ 0.0002659300000000, 0.0008696800000000, -0.0012268500000000 ] - [ 0.0008217500000000, -0.0004299800000000, -0.0011770600000000 ] - [ 0.0006684500000000, -0.0006492800000000, -0.0012376500000000 ] - [ 0.0004458600000000, -0.0006381700000000, 0.0011026800000000 ] - [ 0.0003036200000000, -0.0008355600000000, 0.0011854500000000 ] - [ 0.0006684500000000, -0.0006492800000000, 0.0012376500000000 ] - [ 0.0008217500000000, -0.0004299800000000, 0.0011770600000000 ] - [ -0.0008977300000000, -0.0002301800000000, 0.0012395700000000 ] - [ -0.0008747200000000, -0.0001565200000000, 0.0013543700000000 ] - [ 0.0002659300000000, 0.0008696800000000, 0.0012268500000000 ] - [ 0.0006421800000000, 0.0007584000000000, 0.0015848800000000 ] - [ 0.0006130500000000, 0.0006597900000000, -0.0011631700000000 ] - [ 0.0006370800000000, 0.0006712000000000, -0.0012178500000000 ] - [ -0.0007995300000000, -0.0009378300000000, -0.0016323400000000 ] - [ -0.0008701300000000, 0.0002073100000000, -0.0012271400000000 ] - [ -0.0007995300000000, -0.0009378300000000, 0.0016323400000000 ] - [ -0.0008701300000000, 0.0002073100000000, 0.0012271400000000 ] - [ 0.0006130500000000, 0.0006597900000000, 0.0011631700000000 ] - [ 0.0006370800000000, 0.0006712000000000, 0.0012178500000000 ] - [ 0.0004458600000000, -0.0006381700000000, -0.0011026800000000 ] - [ 0.0003036200000000, -0.0008355600000000, -0.0011854500000000 ] - [ -0.0033575200000000, 0.0117278100000000, 0.0000000000000000 ] - [ -0.0007509900000000, 0.0065090000000000, 0.0000000000000000 ] - [ 0.0062554400000000, -0.0024497800000000, 0.0000000000000000 ] - [ 0.0059778900000000, -0.0025909600000000, 0.0000000000000000 ] - [ -0.0062432000000000, -0.0031721800000000, 0.0000000000000000 ] - [ -0.0052794000000000, -0.0038474200000000, 0.0000000000000000 ] - [ 0.0059370600000000, 0.0025449400000000, 0.0000271800000000 ] - [ 0.0059370600000000, 0.0025449400000000, -0.0000271800000000 ] - [ -0.0007877600000000, -0.0064984700000000, -0.0000490600000000 ] - [ -0.0007877600000000, -0.0064984700000000, 0.0000490600000000 ] - [ -0.0053570200000000, 0.0040907400000000, 0.0001186100000000 ] - [ -0.0053570200000000, 0.0040907400000000, -0.0001186100000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025927400000000, -0.0090109700000000, 0.0000000000000000 ] - [ -0.0007032000000000, -0.0060584300000000, 0.0000000000000000 ] - [ -0.0050339800000000, 0.0037220500000000, 0.0000000000000000 ] - [ -0.0049134700000000, 0.0036907200000000, 0.0000000000000000 ] - [ -0.0018882900000000, 0.0013561000000000, 0.0000000000000000 ] - [ 0.0056508800000000, 0.0024196800000000, 0.0000000000000000 ] - [ -0.0045787500000000, -0.0038808800000000, 0.0001728100000000 ] - [ -0.0045787500000000, -0.0038808800000000, -0.0001728100000000 ] - [ -0.0009848700000000, 0.0059367600000000, 0.0001780700000000 ] - [ -0.0009848700000000, 0.0059367600000000, -0.0001780700000000 ] - [ 0.0056465200000000, -0.0021566200000000, 0.0004620700000000 ] - [ 0.0056465200000000, -0.0021566200000000, -0.0004620700000000 ] - [ 0.0625742000000000, 0.0207492900000000, 0.0000000000000000 ] - [ -0.0016012000000000, 0.0013138700000000, 0.0000000000000000 ] - [ 0.0016037500000000, -0.0001537600000000, 0.0000000000000000 ] - [ 0.0019929100000000, 0.0007910700000000, 0.0000000000000000 ] - [ -0.0020853600000000, -0.0019769000000000, 0.0000000000000000 ] - [ -0.0003260600000000, -0.0021295500000000, 0.0000000000000000 ] - [ 0.0019815300000000, -0.0008634000000000, -0.0000476400000000 ] - [ 0.0019815300000000, -0.0008634000000000, 0.0000476400000000 ] - [ -0.0018194700000000, -0.0013473500000000, -0.0001460100000000 ] - [ -0.0018194700000000, -0.0013473500000000, 0.0001460100000000 ] - [ 0.0006279700000000, 0.0023714100000000, -0.0013368700000000 ] - [ 0.0006279700000000, 0.0023714100000000, 0.0013368700000000 ] - [ -0.0070646600000000, 0.0030522900000000, 0.0000000000000000 ] - [ -0.0051215000000000, 0.0003632400000000, 0.0000000000000000 ] - [ 0.0016662100000000, 0.0075265200000000, 0.0000000000000000 ] - [ 0.0029381800000000, 0.0042833700000000, 0.0000000000000000 ] - [ 0.0019769100000000, -0.0044231200000000, 0.0000000000000000 ] - [ 0.0022688000000000, -0.0046202500000000, 0.0000000000000000 ] - [ 0.0027733300000000, -0.0041818600000000, -0.0000464100000000 ] - [ 0.0027733300000000, -0.0041818600000000, 0.0000464100000000 ] - [ -0.0050612600000000, -0.0003697800000000, -0.0000299900000000 ] - [ -0.0050612600000000, -0.0003697800000000, 0.0000299900000000 ] - [ 0.0024028700000000, 0.0047229000000000, -0.0000209900000000 ] - [ 0.0024028700000000, 0.0047229000000000, 0.0000209900000000 ] - [ -0.0000433800000000, 0.0001621400000000, 0.0001079500000000 ] - [ 0.0000277200000000, 0.0000193600000000, -0.0002041700000000 ] - [ 0.0000277200000000, 0.0000193600000000, 0.0002041700000000 ] - [ -0.0000433800000000, 0.0001621400000000, -0.0001079500000000 ] - [ -0.0043290900000000, -0.0015100300000000, 0.0040526900000000 ] - [ -0.0000043100000000, 0.0000603400000000, 0.0002936000000000 ] - [ -0.0043290900000000, -0.0015100300000000, -0.0040526900000000 ] - [ -0.0000043100000000, 0.0000603400000000, -0.0002936000000000 ] - [ 0.0001178900000000, -0.0003426300000000, 0.0000391100000000 ] - [ -0.0000049300000000, -0.0000455600000000, -0.0000242500000000 ] - [ -0.0000049300000000, -0.0000455600000000, 0.0000242500000000 ] - [ 0.0001178900000000, -0.0003426300000000, -0.0000391100000000 ] - [ -0.0065427000000000, -0.0026175000000000, -0.0000478200000000 ] - [ -0.0065427000000000, -0.0026175000000000, 0.0000478200000000 ] - [ 0.0054978100000000, -0.0045170600000000, 0.0000360400000000 ] - [ 0.0054978100000000, -0.0045170600000000, -0.0000360400000000 ] - [ 0.0008431400000000, 0.0073206600000000, -0.0004033500000000 ] - [ 0.0008431400000000, 0.0073206600000000, 0.0004033500000000 ] - [ -0.0133146800000000, 0.0086660500000000, 0.0000000000000000 ] - [ -0.0067375200000000, 0.0025300900000000, 0.0000000000000000 ] - [ 0.0016370100000000, -0.0071045900000000, 0.0000000000000000 ] - [ 0.0011792100000000, -0.0070999500000000, 0.0000000000000000 ] - [ 0.0058315500000000, 0.0048233400000000, 0.0000000000000000 ] - [ 0.0055613300000000, 0.0045527000000000, 0.0000000000000000 ] - [ -0.0187904900000000, -0.0108584300000000, -0.0269051500000000 ] - [ 0.0004035600000000, -0.0010022800000000, 0.0001719100000000 ] - [ 0.0005738300000000, 0.0009028800000000, -0.0000040900000000 ] - [ 0.0006354900000000, 0.0008675600000000, 0.0001316800000000 ] - [ -0.0010565000000000, 0.0000191900000000, 0.0000044500000000 ] - [ -0.0010167100000000, 0.0001154400000000, 0.0000799900000000 ] - [ -0.0010167100000000, 0.0001154400000000, -0.0000799900000000 ] - [ -0.0010565000000000, 0.0000191900000000, -0.0000044500000000 ] - [ 0.0006354900000000, 0.0008675600000000, -0.0001316800000000 ] - [ 0.0005738300000000, 0.0009028800000000, 0.0000040900000000 ] - [ 0.0004035600000000, -0.0010022800000000, -0.0001719100000000 ] - [ -0.0187904900000000, -0.0108584300000000, 0.0269051500000000 ] - [ -0.0009207700000000, -0.0003191900000000, -0.0011357000000000 ] - [ -0.0008977000000000, -0.0002463800000000, -0.0012504200000000 ] - [ -0.0001765400000000, 0.0010349900000000, -0.0009084100000000 ] - [ 0.0002117200000000, 0.0009239300000000, -0.0012609100000000 ] - [ 0.0004878000000000, -0.0008907100000000, -0.0013123100000000 ] - [ 0.0006409500000000, -0.0006727200000000, -0.0012528700000000 ] - [ 0.0000342200000000, -0.0011432200000000, 0.0013935700000000 ] - [ 0.0001820000000000, -0.0009573300000000, 0.0013048200000000 ] - [ 0.0006409500000000, -0.0006727200000000, 0.0012528700000000 ] - [ 0.0004878000000000, -0.0008907100000000, 0.0013123100000000 ] - [ -0.0008977000000000, -0.0002463800000000, 0.0012504200000000 ] - [ -0.0009207700000000, -0.0003191900000000, 0.0011357000000000 ] - [ 0.0002117200000000, 0.0009239300000000, 0.0012609100000000 ] - [ -0.0001765400000000, 0.0010349900000000, 0.0009084100000000 ] - [ 0.0007007800000000, 0.0006508100000000, -0.0013257200000000 ] - [ 0.0006770400000000, 0.0006399700000000, -0.0012701500000000 ] - [ -0.0009927400000000, 0.0014068400000000, -0.0008567800000000 ] - [ -0.0009301500000000, 0.0002659700000000, -0.0012638400000000 ] - [ -0.0009927400000000, 0.0014068400000000, 0.0008567800000000 ] - [ -0.0009301500000000, 0.0002659700000000, 0.0012638400000000 ] - [ 0.0007007800000000, 0.0006508100000000, 0.0013257200000000 ] - [ 0.0006770400000000, 0.0006399700000000, 0.0012701500000000 ] - [ 0.0000342200000000, -0.0011432200000000, -0.0013935700000000 ] - [ 0.0001820000000000, -0.0009573300000000, -0.0013048200000000 ] - [ 0.0019467600000000, 0.0013918500000000, 0.0000000000000000 ] - [ -0.0006891500000000, 0.0064415900000000, 0.0000000000000000 ] - [ 0.0056723500000000, -0.0027802300000000, 0.0000000000000000 ] - [ 0.0059456300000000, -0.0026410200000000, 0.0000000000000000 ] - [ -0.0042474600000000, -0.0045409800000000, 0.0000000000000000 ] - [ -0.0052124100000000, -0.0038571400000000, 0.0000000000000000 ] - [ 0.0059995900000000, 0.0026845600000000, -0.0000262000000000 ] - [ 0.0059995900000000, 0.0026845600000000, 0.0000262000000000 ] - [ -0.0006399900000000, -0.0064400500000000, 0.0000490100000000 ] - [ -0.0006399900000000, -0.0064400500000000, -0.0000490100000000 ] - [ -0.0051323900000000, 0.0036188100000000, -0.0001186400000000 ] - [ -0.0051323900000000, 0.0036188100000000, 0.0001186400000000 ]- atom: 13 displacement: [ -0.0049999999944488, 0.0086602540410494, 0.0000000000000000 ] forces: - [ -0.0013510200000000, -0.0043389900000000, 0.0000000000000000 ] - [ -0.0006950900000000, -0.0060147400000000, 0.0000000000000000 ] - [ -0.0048818800000000, 0.0039016800000000, 0.0000000000000000 ] - [ -0.0048974500000000, 0.0037022100000000, 0.0000000000000000 ] - [ 0.0013738600000000, 0.0018759400000000, 0.0000000000000000 ] - [ 0.0057411300000000, 0.0023565200000000, 0.0000000000000000 ] - [ -0.0048874400000000, -0.0037065200000000, -0.0007514500000000 ] - [ -0.0048874400000000, -0.0037065200000000, 0.0007514500000000 ] - [ -0.0007718100000000, 0.0060597100000000, 0.0000088100000000 ] - [ -0.0007718100000000, 0.0060597100000000, -0.0000088100000000 ] - [ 0.0055845600000000, -0.0024314700000000, 0.0005451900000000 ] - [ 0.0055845600000000, -0.0024314700000000, -0.0005451900000000 ] - [ 0.0136022500000000, -0.0395686800000000, 0.0000000000000000 ] - [ -0.0016723900000000, 0.0012188700000000, 0.0000000000000000 ] - [ 0.0026740500000000, 0.0013352500000000, 0.0000000000000000 ] - [ 0.0020523500000000, 0.0008257000000000, 0.0000000000000000 ] - [ -0.0013340800000000, -0.0023138300000000, 0.0000000000000000 ] - [ -0.0003255300000000, -0.0021822500000000, 0.0000000000000000 ] - [ 0.0020655300000000, -0.0007879200000000, 0.0000375400000000 ] - [ 0.0020655300000000, -0.0007879200000000, -0.0000375400000000 ] - [ -0.0018094600000000, -0.0012974700000000, -0.0001939800000000 ] - [ -0.0018094600000000, -0.0012974700000000, 0.0001939800000000 ] - [ 0.0005407600000000, 0.0013893100000000, 0.0007269600000000 ] - [ 0.0005407600000000, 0.0013893100000000, -0.0007269600000000 ] - [ -0.0072812300000000, 0.0056129300000000, 0.0000000000000000 ] - [ -0.0051590300000000, 0.0003535600000000, 0.0000000000000000 ] - [ 0.0007670100000000, 0.0106799100000000, 0.0000000000000000 ] - [ 0.0029734600000000, 0.0042926000000000, 0.0000000000000000 ] - [ 0.0022620300000000, -0.0044578700000000, 0.0000000000000000 ] - [ 0.0022804800000000, -0.0046294600000000, 0.0000000000000000 ] - [ 0.0026699800000000, -0.0038774300000000, -0.0001541400000000 ] - [ 0.0026699800000000, -0.0038774300000000, 0.0001541400000000 ] - [ -0.0051539200000000, -0.0004772300000000, -0.0000472200000000 ] - [ -0.0051539200000000, -0.0004772300000000, 0.0000472200000000 ] - [ 0.0024386900000000, 0.0046627400000000, -0.0000287000000000 ] - [ 0.0024386900000000, 0.0046627400000000, 0.0000287000000000 ] - [ -0.0001687900000000, 0.0001268900000000, -0.0000464000000000 ] - [ -0.0000313100000000, -0.0000725600000000, -0.0001866000000000 ] - [ -0.0000313100000000, -0.0000725600000000, 0.0001866000000000 ] - [ -0.0001687900000000, 0.0001268900000000, 0.0000464000000000 ] - [ -0.0007227900000000, -0.0004265300000000, 0.0008842800000000 ] - [ -0.0000457500000000, 0.0001476800000000, 0.0001895700000000 ] - [ -0.0007227900000000, -0.0004265300000000, -0.0008842800000000 ] - [ -0.0000457500000000, 0.0001476800000000, -0.0001895700000000 ] - [ 0.0003756800000000, -0.0004696700000000, 0.0000687900000000 ] - [ 0.0000408900000000, -0.0000464300000000, -0.0000201400000000 ] - [ 0.0000408900000000, -0.0000464300000000, 0.0000201400000000 ] - [ 0.0003756800000000, -0.0004696700000000, -0.0000687900000000 ] - [ -0.0065448100000000, -0.0026895000000000, -0.0000962500000000 ] - [ -0.0065448100000000, -0.0026895000000000, 0.0000962500000000 ] - [ 0.0054660200000000, -0.0045708200000000, 0.0000287800000000 ] - [ 0.0054660200000000, -0.0045708200000000, -0.0000287800000000 ] - [ 0.0010147800000000, 0.0074959700000000, -0.0004198300000000 ] - [ 0.0010147800000000, 0.0074959700000000, 0.0004198300000000 ] - [ -0.0129517600000000, 0.0055127100000000, 0.0000000000000000 ] - [ -0.0067463300000000, 0.0025646200000000, 0.0000000000000000 ] - [ 0.0017849900000000, -0.0070505100000000, 0.0000000000000000 ] - [ 0.0012137300000000, -0.0071052000000000, 0.0000000000000000 ] - [ 0.0054056800000000, 0.0042999100000000, 0.0000000000000000 ] - [ 0.0055283700000000, 0.0045154700000000, 0.0000000000000000 ] - [ -0.0011198000000000, -0.0036223500000000, -0.0031729600000000 ] - [ 0.0006163200000000, -0.0008842200000000, 0.0000354000000000 ] - [ 0.0005846400000000, 0.0009013500000000, -0.0000111000000000 ] - [ 0.0006596300000000, 0.0008821700000000, -0.0000014000000000 ] - [ -0.0010514200000000, -0.0000120300000000, 0.0000167900000000 ] - [ -0.0010883100000000, -0.0000641500000000, -0.0000648300000000 ] - [ -0.0010883100000000, -0.0000641500000000, 0.0000648300000000 ] - [ -0.0010514200000000, -0.0000120300000000, -0.0000167900000000 ] - [ 0.0006596300000000, 0.0008821700000000, 0.0000014000000000 ] - [ 0.0005846400000000, 0.0009013500000000, 0.0000111000000000 ] - [ 0.0006163200000000, -0.0008842200000000, -0.0000354000000000 ] - [ -0.0011198000000000, -0.0036223500000000, 0.0031729600000000 ] - [ -0.0009858600000000, -0.0004495600000000, -0.0010500100000000 ] - [ -0.0009319100000000, -0.0002609500000000, -0.0012615000000000 ] - [ 0.0000532900000000, 0.0011158100000000, -0.0009277800000000 ] - [ 0.0002254100000000, 0.0009518200000000, -0.0012328000000000 ] - [ 0.0005513800000000, -0.0003300000000000, -0.0010403900000000 ] - [ 0.0006341900000000, -0.0006688800000000, -0.0012557200000000 ] - [ -0.0003131100000000, -0.0008800800000000, 0.0017499400000000 ] - [ 0.0001740800000000, -0.0009588500000000, 0.0012934400000000 ] - [ 0.0006341900000000, -0.0006688800000000, 0.0012557200000000 ] - [ 0.0005513800000000, -0.0003300000000000, 0.0010403900000000 ] - [ -0.0009319100000000, -0.0002609500000000, 0.0012615000000000 ] - [ -0.0009858600000000, -0.0004495600000000, 0.0010500100000000 ] - [ 0.0002254100000000, 0.0009518200000000, 0.0012328000000000 ] - [ 0.0000532900000000, 0.0011158100000000, 0.0009277800000000 ] - [ 0.0006649300000000, 0.0006374200000000, -0.0012971900000000 ] - [ 0.0006568800000000, 0.0006398300000000, -0.0012382900000000 ] - [ -0.0004367000000000, 0.0009993200000000, -0.0010297900000000 ] - [ -0.0008105200000000, 0.0001988500000000, -0.0011855500000000 ] - [ -0.0004367000000000, 0.0009993200000000, 0.0010297900000000 ] - [ -0.0008105200000000, 0.0001988500000000, 0.0011855500000000 ] - [ 0.0006649300000000, 0.0006374200000000, 0.0012971900000000 ] - [ 0.0006568800000000, 0.0006398300000000, 0.0012382900000000 ] - [ -0.0003131100000000, -0.0008800800000000, -0.0017499400000000 ] - [ 0.0001740800000000, -0.0009588500000000, -0.0012934400000000 ] - [ 0.0028225600000000, 0.0371681500000000, 0.0000000000000000 ] - [ -0.0007135300000000, 0.0064568000000000, 0.0000000000000000 ] - [ 0.0053204400000000, -0.0029669700000000, 0.0000000000000000 ] - [ 0.0059029700000000, -0.0026462400000000, 0.0000000000000000 ] - [ -0.0046686400000000, -0.0042706300000000, 0.0000000000000000 ] - [ -0.0052493500000000, -0.0038155600000000, 0.0000000000000000 ] - [ 0.0059029800000000, 0.0025116800000000, 0.0000321900000000 ] - [ 0.0059029800000000, 0.0025116800000000, -0.0000321900000000 ] - [ -0.0006588500000000, -0.0064297900000000, 0.0000440700000000 ] - [ -0.0006588500000000, -0.0064297900000000, -0.0000440700000000 ] - [ -0.0052770800000000, 0.0040379300000000, 0.0003366600000000 ] - [ -0.0052770800000000, 0.0040379300000000, -0.0003366600000000 ]- atom: 13 displacement: [ 0.0049999999944488, -0.0086602540410494, 0.0000000000000000 ] forces: - [ -0.0001277600000000, -0.0078793900000000, 0.0000000000000000 ] - [ -0.0007847100000000, -0.0061956100000000, 0.0000000000000000 ] - [ -0.0049443100000000, 0.0034822700000000, 0.0000000000000000 ] - [ -0.0049317300000000, 0.0036818100000000, 0.0000000000000000 ] - [ 0.0099210500000000, 0.0029397400000000, 0.0000000000000000 ] - [ 0.0055701500000000, 0.0024606500000000, 0.0000000000000000 ] - [ -0.0049471300000000, -0.0036802700000000, 0.0007500500000000 ] - [ -0.0049471300000000, -0.0036802700000000, -0.0007500500000000 ] - [ -0.0007119000000000, 0.0061463000000000, -0.0000089900000000 ] - [ -0.0007119000000000, 0.0061463000000000, 0.0000089900000000 ] - [ 0.0057258800000000, -0.0023888900000000, -0.0005493500000000 ] - [ 0.0057258800000000, -0.0023888900000000, 0.0005493500000000 ] - [ -0.0165910100000000, 0.0433817200000000, 0.0000000000000000 ] - [ -0.0017354500000000, 0.0013665200000000, 0.0000000000000000 ] - [ 0.0012691600000000, 0.0003269500000000, 0.0000000000000000 ] - [ 0.0018846300000000, 0.0008331300000000, 0.0000000000000000 ] - [ 0.0008001300000000, -0.0019237200000000, 0.0000000000000000 ] - [ -0.0002083400000000, -0.0020560600000000, 0.0000000000000000 ] - [ 0.0018774900000000, -0.0008700400000000, -0.0000364800000000 ] - [ 0.0018774900000000, -0.0008700400000000, 0.0000364800000000 ] - [ -0.0015933600000000, -0.0012838700000000, 0.0001939400000000 ] - [ -0.0015933600000000, -0.0012838700000000, -0.0001939400000000 ] - [ -0.0010826300000000, 0.0028416900000000, -0.0007396700000000 ] - [ -0.0010826300000000, 0.0028416900000000, 0.0007396700000000 ] - [ -0.0029483100000000, -0.0050201900000000, 0.0000000000000000 ] - [ -0.0051261800000000, 0.0003221400000000, 0.0000000000000000 ] - [ 0.0049320300000000, -0.0019991200000000, 0.0000000000000000 ] - [ 0.0027567200000000, 0.0042769700000000, 0.0000000000000000 ] - [ 0.0022999100000000, -0.0047962100000000, 0.0000000000000000 ] - [ 0.0022801600000000, -0.0046233600000000, 0.0000000000000000 ] - [ 0.0030580400000000, -0.0046903400000000, 0.0001525100000000 ] - [ 0.0030580400000000, -0.0046903400000000, -0.0001525100000000 ] - [ -0.0051398400000000, -0.0002005700000000, 0.0000483900000000 ] - [ -0.0051398400000000, -0.0002005700000000, -0.0000483900000000 ] - [ 0.0021168500000000, 0.0045853000000000, 0.0000305600000000 ] - [ 0.0021168500000000, 0.0045853000000000, -0.0000305600000000 ] - [ 0.0001671900000000, -0.0001272000000000, -0.0003229800000000 ] - [ 0.0000316800000000, 0.0000719200000000, -0.0001803400000000 ] - [ 0.0000316800000000, 0.0000719200000000, 0.0001803400000000 ] - [ 0.0001671900000000, -0.0001272000000000, 0.0003229800000000 ] - [ 0.0007010600000000, 0.0004288300000000, -0.0005061500000000 ] - [ 0.0000448100000000, -0.0001479800000000, 0.0001776300000000 ] - [ 0.0007010600000000, 0.0004288300000000, 0.0005061500000000 ] - [ 0.0000448100000000, -0.0001479800000000, -0.0001776300000000 ] - [ -0.0003756300000000, 0.0004673700000000, -0.0000655100000000 ] - [ -0.0000433300000000, 0.0000419300000000, 0.0000202300000000 ] - [ -0.0000433300000000, 0.0000419300000000, -0.0000202300000000 ] - [ -0.0003756300000000, 0.0004673700000000, 0.0000655100000000 ] - [ -0.0069032100000000, -0.0024023900000000, 0.0000977500000000 ] - [ -0.0069032100000000, -0.0024023900000000, -0.0000977500000000 ] - [ 0.0056527300000000, -0.0045322100000000, -0.0000291600000000 ] - [ 0.0056527300000000, -0.0045322100000000, 0.0000291600000000 ] - [ 0.0013259400000000, 0.0066968700000000, 0.0004210100000000 ] - [ 0.0013259400000000, 0.0066968700000000, -0.0004210100000000 ] - [ -0.0009081800000000, -0.0002784000000000, 0.0000000000000000 ] - [ -0.0066958000000000, 0.0025130300000000, 0.0000000000000000 ] - [ 0.0005242600000000, -0.0071405900000000, 0.0000000000000000 ] - [ 0.0011016700000000, -0.0070862200000000, 0.0000000000000000 ] - [ 0.0057167600000000, 0.0048197500000000, 0.0000000000000000 ] - [ 0.0055966200000000, 0.0046081600000000, 0.0000000000000000 ] - [ 0.0023503900000000, 0.0018244200000000, 0.0033812800000000 ] - [ 0.0004402900000000, -0.0009393500000000, -0.0000373300000000 ] - [ 0.0004707100000000, 0.0009270400000000, 0.0000104700000000 ] - [ 0.0003964100000000, 0.0009461800000000, 0.0000010000000000 ] - [ -0.0010550100000000, 0.0000160000000000, -0.0000179800000000 ] - [ -0.0010185600000000, 0.0000671600000000, 0.0000640900000000 ] - [ -0.0010185600000000, 0.0000671600000000, -0.0000640900000000 ] - [ -0.0010550100000000, 0.0000160000000000, 0.0000179800000000 ] - [ 0.0003964100000000, 0.0009461800000000, -0.0000010000000000 ] - [ 0.0004707100000000, 0.0009270400000000, -0.0000104700000000 ] - [ 0.0004402900000000, -0.0009393500000000, 0.0000373300000000 ] - [ 0.0023503900000000, 0.0018244200000000, -0.0033812800000000 ] - [ -0.0008112800000000, -0.0000290100000000, -0.0014378600000000 ] - [ -0.0008635500000000, -0.0002156400000000, -0.0012287700000000 ] - [ 0.0004198700000000, 0.0006776000000000, -0.0015637800000000 ] - [ 0.0002526800000000, 0.0008412300000000, -0.0012553300000000 ] - [ 0.0007561100000000, -0.0010009600000000, -0.0014598700000000 ] - [ 0.0006744700000000, -0.0006515800000000, -0.0012346500000000 ] - [ 0.0008013600000000, -0.0009072300000000, 0.0007317300000000 ] - [ 0.0003109700000000, -0.0008334300000000, 0.0011971000000000 ] - [ 0.0006744700000000, -0.0006515800000000, 0.0012346500000000 ] - [ 0.0007561100000000, -0.0010009600000000, 0.0014598700000000 ] - [ -0.0008635500000000, -0.0002156400000000, 0.0012287700000000 ] - [ -0.0008112800000000, -0.0000290100000000, 0.0014378600000000 ] - [ 0.0002526800000000, 0.0008412300000000, 0.0012553300000000 ] - [ 0.0004198700000000, 0.0006776000000000, 0.0015637800000000 ] - [ 0.0006489600000000, 0.0006730900000000, -0.0011913500000000 ] - [ 0.0006572200000000, 0.0006707500000000, -0.0012505000000000 ] - [ -0.0013509600000000, -0.0005242200000000, -0.0014495400000000 ] - [ -0.0009877900000000, 0.0002741000000000, -0.0013050700000000 ] - [ -0.0013509600000000, -0.0005242200000000, 0.0014495400000000 ] - [ -0.0009877900000000, 0.0002741000000000, 0.0013050700000000 ] - [ 0.0006489600000000, 0.0006730900000000, 0.0011913500000000 ] - [ 0.0006572200000000, 0.0006707500000000, 0.0012505000000000 ] - [ 0.0008013600000000, -0.0009072300000000, -0.0007317300000000 ] - [ 0.0003109700000000, -0.0008334300000000, -0.0011971000000000 ] - [ -0.0045653000000000, -0.0256467000000000, 0.0000000000000000 ] - [ -0.0007270200000000, 0.0064945800000000, 0.0000000000000000 ] - [ 0.0065980500000000, -0.0022637100000000, 0.0000000000000000 ] - [ 0.0060197600000000, -0.0025855700000000, 0.0000000000000000 ] - [ -0.0058245200000000, -0.0034346900000000, 0.0000000000000000 ] - [ -0.0052419400000000, -0.0038889600000000, 0.0000000000000000 ] - [ 0.0060321200000000, 0.0027158600000000, -0.0000311500000000 ] - [ 0.0060321200000000, 0.0027158600000000, 0.0000311500000000 ] - [ -0.0007675600000000, -0.0065086200000000, -0.0000442700000000 ] - [ -0.0007675600000000, -0.0065086200000000, 0.0000442700000000 ] - [ -0.0052167600000000, 0.0036756900000000, -0.0003356200000000 ] - [ -0.0052167600000000, 0.0036756900000000, 0.0003356200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007393000000000, -0.0061042600000000, -0.0009247300000000 ] - [ -0.0007363900000000, -0.0061066700000000, 0.0001718000000000 ] - [ -0.0049182300000000, 0.0036902900000000, 0.0000658200000000 ] - [ -0.0049179700000000, 0.0036900800000000, 0.0001611700000000 ] - [ 0.0056581700000000, 0.0024143900000000, -0.0018098800000000 ] - [ 0.0056559200000000, 0.0024130300000000, 0.0002984200000000 ] - [ -0.0049572400000000, -0.0048079700000000, 0.0019079800000000 ] - [ -0.0048798600000000, -0.0025617400000000, 0.0019268100000000 ] - [ -0.0009045900000000, 0.0059535300000000, 0.0003371900000000 ] - [ -0.0005715700000000, 0.0062565900000000, 0.0003379300000000 ] - [ 0.0052412500000000, -0.0022277300000000, 0.0006816600000000 ] - [ 0.0060726400000000, -0.0026023300000000, 0.0006874900000000 ] - [ -0.0006643800000000, 0.0016873800000000, -0.0961557900000000 ] - [ -0.0017075300000000, 0.0012924100000000, 0.0003900400000000 ] - [ 0.0019689700000000, 0.0008310200000000, -0.0004349800000000 ] - [ 0.0019703200000000, 0.0008320100000000, 0.0002723900000000 ] - [ -0.0002670100000000, -0.0021228700000000, -0.0004351000000000 ] - [ -0.0002655400000000, -0.0021216600000000, 0.0002723400000000 ] - [ 0.0019358100000000, -0.0009077300000000, -0.0002105800000000 ] - [ 0.0020098400000000, -0.0007557000000000, -0.0002128600000000 ] - [ -0.0018497800000000, -0.0014309900000000, -0.0001341700000000 ] - [ -0.0015596200000000, -0.0011505200000000, -0.0001360800000000 ] - [ 0.0017432000000000, 0.0024356100000000, 0.0010590500000000 ] - [ -0.0023470300000000, 0.0017673300000000, 0.0011376300000000 ] - [ -0.0051411900000000, 0.0003465800000000, -0.0012213000000000 ] - [ -0.0051444300000000, 0.0003414700000000, 0.0001238400000000 ] - [ 0.0028701200000000, 0.0042812000000000, -0.0012766300000000 ] - [ 0.0028682800000000, 0.0042839700000000, 0.0002022000000000 ] - [ 0.0022785000000000, -0.0046296900000000, 0.0000918600000000 ] - [ 0.0022781300000000, -0.0046294800000000, 0.0001411400000000 ] - [ 0.0029156400000000, -0.0044412800000000, 0.0003056100000000 ] - [ 0.0028186200000000, -0.0041258100000000, 0.0003056700000000 ] - [ -0.0051284500000000, -0.0003733700000000, -0.0002696600000000 ] - [ -0.0051683400000000, -0.0003108700000000, -0.0002720600000000 ] - [ 0.0022764400000000, 0.0046403000000000, -0.0002776000000000 ] - [ 0.0022749000000000, 0.0046138800000000, -0.0002814700000000 ] - [ -0.0001016200000000, -0.0000263500000000, 0.0000089000000000 ] - [ 0.0001326400000000, 0.0001305500000000, -0.0004152200000000 ] - [ -0.0001319300000000, -0.0001308800000000, -0.0000476400000000 ] - [ 0.0000991500000000, 0.0000228400000000, 0.0003795900000000 ] - [ -0.0041548400000000, -0.0014533200000000, 0.0040490000000000 ] - [ -0.0001119000000000, 0.0000014700000000, -0.0000880200000000 ] - [ 0.0042831300000000, 0.0015017200000000, 0.0037599100000000 ] - [ 0.0001109600000000, -0.0000010600000000, -0.0004555100000000 ] - [ -0.0000156800000000, -0.0000653000000000, 0.0001161400000000 ] - [ 0.0000276800000000, 0.0000115200000000, -0.0000997900000000 ] - [ -0.0000304000000000, -0.0000162100000000, -0.0001006800000000 ] - [ 0.0000125300000000, 0.0000606300000000, 0.0001189500000000 ] - [ -0.0065124100000000, -0.0025114900000000, 0.0000112400000000 ] - [ -0.0069349500000000, -0.0025768600000000, 0.0000108400000000 ] - [ 0.0055398600000000, -0.0045058700000000, 0.0000116400000000 ] - [ 0.0055760200000000, -0.0045978300000000, 0.0000117500000000 ] - [ 0.0013585200000000, 0.0069853600000000, 0.0005827400000000 ] - [ 0.0009782500000000, 0.0072144100000000, 0.0005890500000000 ] - [ -0.0066967700000000, 0.0025211300000000, -0.0007374200000000 ] - [ -0.0067211500000000, 0.0025379200000000, -0.0000211900000000 ] - [ 0.0011582300000000, -0.0070940500000000, 0.0001128100000000 ] - [ 0.0011589500000000, -0.0070948700000000, -0.0000025400000000 ] - [ 0.0055605100000000, 0.0045615500000000, -0.0001688700000000 ] - [ 0.0055610300000000, 0.0045621900000000, -0.0000218400000000 ] - [ 0.0229476300000000, 0.0105125800000000, 0.0416868000000000 ] - [ 0.0005876300000000, -0.0008275300000000, -0.0003318400000000 ] - [ 0.0005849600000000, 0.0009348600000000, -0.0001005700000000 ] - [ 0.0004879700000000, 0.0009169500000000, 0.0001271000000000 ] - [ -0.0010712500000000, 0.0000253000000000, -0.0000878300000000 ] - [ -0.0010723300000000, -0.0000248600000000, 0.0001377500000000 ] - [ -0.0010335800000000, 0.0000287000000000, 0.0001373900000000 ] - [ -0.0010339200000000, -0.0000214900000000, -0.0000863200000000 ] - [ 0.0005668200000000, 0.0009106700000000, 0.0001256800000000 ] - [ 0.0004694900000000, 0.0008924400000000, -0.0000997100000000 ] - [ 0.0004690800000000, -0.0009922600000000, -0.0003281400000000 ] - [ -0.0230164100000000, -0.0128297000000000, 0.0431790000000000 ] - [ -0.0009037700000000, -0.0002011800000000, -0.0012241900000000 ] - [ -0.0009397000000000, -0.0002444100000000, -0.0013716200000000 ] - [ 0.0005719800000000, 0.0007535200000000, -0.0006416900000000 ] - [ 0.0003041700000000, 0.0008475000000000, -0.0013568800000000 ] - [ 0.0006756500000000, -0.0003437800000000, -0.0007554100000000 ] - [ 0.0006105500000000, -0.0006220600000000, -0.0013181000000000 ] - [ -0.0000061000000000, -0.0008950300000000, 0.0013933100000000 ] - [ 0.0003418900000000, -0.0008322400000000, 0.0010550200000000 ] - [ 0.0006970300000000, -0.0006976600000000, 0.0011712800000000 ] - [ 0.0006326200000000, -0.0009765900000000, 0.0017345700000000 ] - [ -0.0008542300000000, -0.0002319800000000, 0.0011176900000000 ] - [ -0.0008897600000000, -0.0002755400000000, 0.0012663100000000 ] - [ 0.0001736500000000, 0.0009435200000000, 0.0011305500000000 ] - [ -0.0000976300000000, 0.0010396700000000, 0.0018495600000000 ] - [ 0.0006664600000000, 0.0006391200000000, -0.0012244500000000 ] - [ 0.0006802900000000, 0.0006388900000000, -0.0013605900000000 ] - [ -0.0005133600000000, 0.0009525600000000, -0.0013039600000000 ] - [ -0.0012313500000000, 0.0002229000000000, -0.0015455000000000 ] - [ -0.0012799900000000, -0.0004846600000000, 0.0011939200000000 ] - [ -0.0005628700000000, 0.0002501700000000, 0.0009439100000000 ] - [ 0.0006465300000000, 0.0006707000000000, 0.0012626200000000 ] - [ 0.0006326500000000, 0.0006710200000000, 0.0011280400000000 ] - [ 0.0004866900000000, -0.0008914800000000, -0.0011014200000000 ] - [ 0.0001429800000000, -0.0009588000000000, -0.0014350200000000 ] - [ -0.0007159500000000, 0.0065697100000000, -0.0009671100000000 ] - [ -0.0007200500000000, 0.0064746500000000, -0.0000358800000000 ] - [ 0.0059608000000000, -0.0026149700000000, 0.0001576700000000 ] - [ 0.0059604700000000, -0.0026158100000000, -0.0000308300000000 ] - [ -0.0052455900000000, -0.0038505500000000, -0.0002903300000000 ] - [ -0.0052450100000000, -0.0038515400000000, 0.0000048800000000 ] - [ 0.0060006000000000, 0.0029585600000000, 0.0001407600000000 ] - [ 0.0059334100000000, 0.0022664000000000, 0.0001414800000000 ] - [ -0.0006984400000000, -0.0064381400000000, -0.0000205300000000 ] - [ -0.0007276100000000, -0.0064982600000000, -0.0000206200000000 ] - [ -0.0053004900000000, 0.0044241400000000, 0.0007598200000000 ] - [ -0.0051867000000000, 0.0032783700000000, 0.0007644200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0079197800000000, -0.0046046000000000, 0.0000000000000000 ] - [ -0.0007608600000000, -0.0061296900000000, 0.0000000000000000 ] - [ -0.0015287600000000, 0.0060744800000000, 0.0000000000000000 ] - [ -0.0048419200000000, 0.0036186400000000, 0.0000000000000000 ] - [ 0.0057795200000000, 0.0025115600000000, 0.0000000000000000 ] - [ 0.0056628800000000, 0.0024105000000000, 0.0000000000000000 ] - [ -0.0048987900000000, -0.0037834900000000, 0.0001254500000000 ] - [ -0.0048987900000000, -0.0037834900000000, -0.0001254500000000 ] - [ -0.0007217700000000, 0.0062317000000000, -0.0001074400000000 ] - [ -0.0007217700000000, 0.0062317000000000, 0.0001074400000000 ] - [ 0.0047021400000000, -0.0022604900000000, -0.0004622700000000 ] - [ 0.0047021400000000, -0.0022604900000000, 0.0004622700000000 ] - [ 0.0002109100000000, -0.0001027300000000, 0.0000000000000000 ] - [ -0.0017241800000000, 0.0012598400000000, 0.0000000000000000 ] - [ 0.0021220900000000, 0.0011183700000000, 0.0000000000000000 ] - [ 0.0019639800000000, 0.0008443100000000, 0.0000000000000000 ] - [ 0.0019811800000000, 0.0017378000000000, 0.0000000000000000 ] - [ -0.0002397200000000, -0.0020618900000000, 0.0000000000000000 ] - [ 0.0024176400000000, -0.0007260200000000, 0.0001598300000000 ] - [ 0.0024176400000000, -0.0007260200000000, -0.0001598300000000 ] - [ -0.0017857300000000, -0.0012329000000000, -0.0000190800000000 ] - [ -0.0017857300000000, -0.0012329000000000, 0.0000190800000000 ] - [ -0.0002996100000000, 0.0019658200000000, 0.0000127400000000 ] - [ -0.0002996100000000, 0.0019658200000000, -0.0000127400000000 ] - [ -0.0559725900000000, -0.0088856100000000, 0.0000000000000000 ] - [ -0.0051782600000000, 0.0002989500000000, 0.0000000000000000 ] - [ 0.0030857900000000, 0.0031224400000000, 0.0000000000000000 ] - [ 0.0028039300000000, 0.0041822400000000, 0.0000000000000000 ] - [ 0.0025088900000000, -0.0034651200000000, 0.0000000000000000 ] - [ 0.0022298500000000, -0.0045186600000000, 0.0000000000000000 ] - [ 0.0029391700000000, -0.0044457200000000, -0.0004262600000000 ] - [ 0.0029391700000000, -0.0044457200000000, 0.0004262600000000 ] - [ -0.0051822200000000, -0.0003855700000000, -0.0000501100000000 ] - [ -0.0051822200000000, -0.0003855700000000, 0.0000501100000000 ] - [ 0.0023250400000000, 0.0047388600000000, 0.0012125700000000 ] - [ 0.0023250400000000, 0.0047388600000000, -0.0012125700000000 ] - [ -0.0005659700000000, 0.0001500700000000, -0.0003398900000000 ] - [ -0.0000673000000000, 0.0000158500000000, -0.0001744200000000 ] - [ -0.0000673000000000, 0.0000158500000000, 0.0001744200000000 ] - [ -0.0005659700000000, 0.0001500700000000, 0.0003398900000000 ] - [ 0.0002172000000000, -0.0000491300000000, 0.0002099800000000 ] - [ -0.0000346400000000, -0.0000303100000000, 0.0001781300000000 ] - [ 0.0002172000000000, -0.0000491300000000, -0.0002099800000000 ] - [ -0.0000346400000000, -0.0000303100000000, -0.0001781300000000 ] - [ 0.0000702200000000, -0.0007660100000000, -0.0004768200000000 ] - [ 0.0001635400000000, -0.0000128700000000, -0.0000016100000000 ] - [ 0.0001635400000000, -0.0000128700000000, 0.0000016100000000 ] - [ 0.0000702200000000, -0.0007660100000000, 0.0004768200000000 ] - [ -0.0064390500000000, -0.0024835200000000, -0.0004332700000000 ] - [ -0.0064390500000000, -0.0024835200000000, 0.0004332700000000 ] - [ 0.0054611100000000, -0.0047092700000000, -0.0000441500000000 ] - [ 0.0054611100000000, -0.0047092700000000, 0.0000441500000000 ] - [ 0.0011860100000000, 0.0071799000000000, -0.0000124700000000 ] - [ 0.0011860100000000, 0.0071799000000000, 0.0000124700000000 ] - [ -0.0070558100000000, 0.0028887600000000, 0.0000000000000000 ] - [ -0.0067145300000000, 0.0025764200000000, 0.0000000000000000 ] - [ 0.0367755800000000, -0.0014849600000000, 0.0000000000000000 ] - [ 0.0011404500000000, -0.0070779600000000, 0.0000000000000000 ] - [ 0.0058183300000000, 0.0039271800000000, 0.0000000000000000 ] - [ 0.0055568500000000, 0.0044695800000000, 0.0000000000000000 ] - [ 0.0006164800000000, -0.0008901500000000, -0.0001630800000000 ] - [ 0.0005441900000000, -0.0008863700000000, 0.0000132700000000 ] - [ 0.0005789400000000, 0.0009260700000000, -0.0000197800000000 ] - [ 0.0010024200000000, 0.0012922100000000, 0.0002796300000000 ] - [ -0.0010475600000000, -0.0000489700000000, -0.0000169600000000 ] - [ -0.0011878900000000, -0.0002362600000000, 0.0001676400000000 ] - [ -0.0011878900000000, -0.0002362600000000, -0.0001676400000000 ] - [ -0.0010475600000000, -0.0000489700000000, 0.0000169600000000 ] - [ 0.0010024200000000, 0.0012922100000000, -0.0002796300000000 ] - [ 0.0005789400000000, 0.0009260700000000, 0.0000197800000000 ] - [ 0.0005441900000000, -0.0008863700000000, -0.0000132700000000 ] - [ 0.0006164800000000, -0.0008901500000000, 0.0001630800000000 ] - [ -0.0004886200000000, -0.0006605200000000, -0.0016240600000000 ] - [ -0.0009396900000000, -0.0002495200000000, -0.0012835600000000 ] - [ 0.0002133300000000, 0.0008737700000000, -0.0012540500000000 ] - [ 0.0002289200000000, 0.0008869400000000, -0.0012608100000000 ] - [ 0.0012670100000000, 0.0002813300000000, -0.0002554300000000 ] - [ 0.0005652400000000, -0.0004844900000000, -0.0011704600000000 ] - [ -0.0018664600000000, 0.0012804300000000, -0.0019496300000000 ] - [ 0.0001907300000000, -0.0008205300000000, 0.0011904600000000 ] - [ 0.0005652400000000, -0.0004844900000000, 0.0011704600000000 ] - [ 0.0012670100000000, 0.0002813300000000, 0.0002554300000000 ] - [ -0.0009396900000000, -0.0002495200000000, 0.0012835600000000 ] - [ -0.0004886200000000, -0.0006605200000000, 0.0016240600000000 ] - [ 0.0002289200000000, 0.0008869400000000, 0.0012608100000000 ] - [ 0.0002133300000000, 0.0008737700000000, 0.0012540500000000 ] - [ 0.0005750200000000, 0.0005168300000000, -0.0012265500000000 ] - [ 0.0006471300000000, 0.0006307600000000, -0.0012440800000000 ] - [ -0.0009746600000000, 0.0003644900000000, -0.0012908500000000 ] - [ -0.0009306400000000, 0.0002641000000000, -0.0012096000000000 ] - [ -0.0009746600000000, 0.0003644900000000, 0.0012908500000000 ] - [ -0.0009306400000000, 0.0002641000000000, 0.0012096000000000 ] - [ 0.0005750200000000, 0.0005168300000000, 0.0012265500000000 ] - [ 0.0006471300000000, 0.0006307600000000, 0.0012440800000000 ] - [ -0.0018664600000000, 0.0012804300000000, 0.0019496300000000 ] - [ 0.0001907300000000, -0.0008205300000000, -0.0011904600000000 ] - [ 0.0016636300000000, -0.0011621000000000, 0.0000000000000000 ] - [ -0.0007268700000000, 0.0065157200000000, 0.0000000000000000 ] - [ 0.0056403100000000, -0.0023828900000000, 0.0000000000000000 ] - [ 0.0059185200000000, -0.0025660200000000, 0.0000000000000000 ] - [ -0.0058102000000000, -0.0040838300000000, 0.0000000000000000 ] - [ -0.0052531300000000, -0.0039124300000000, 0.0000000000000000 ] - [ 0.0057460300000000, 0.0026229200000000, 0.0000551300000000 ] - [ 0.0057460300000000, 0.0026229200000000, -0.0000551300000000 ] - [ -0.0006889400000000, -0.0065585700000000, 0.0000047700000000 ] - [ -0.0006889400000000, -0.0065585700000000, -0.0000047700000000 ] - [ -0.0050258200000000, 0.0039394800000000, 0.0003865700000000 ] - [ -0.0050258200000000, 0.0039394800000000, -0.0003865700000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0095520000000000, -0.0076296000000000, 0.0000000000000000 ] - [ -0.0007187400000000, -0.0060793800000000, 0.0000000000000000 ] - [ -0.0082005600000000, 0.0013236300000000, 0.0000000000000000 ] - [ -0.0049872300000000, 0.0037653300000000, 0.0000000000000000 ] - [ 0.0055314000000000, 0.0023068100000000, 0.0000000000000000 ] - [ 0.0056482400000000, 0.0024067100000000, 0.0000000000000000 ] - [ -0.0049359300000000, -0.0036029300000000, -0.0001247800000000 ] - [ -0.0049359300000000, -0.0036029300000000, 0.0001247800000000 ] - [ -0.0007606400000000, 0.0059723100000000, 0.0001084300000000 ] - [ -0.0007606400000000, 0.0059723100000000, -0.0001084300000000 ] - [ 0.0066067300000000, -0.0025477600000000, 0.0004460300000000 ] - [ 0.0066067300000000, -0.0025477600000000, -0.0004460300000000 ] - [ -0.0036358600000000, 0.0026804500000000, 0.0000000000000000 ] - [ -0.0016845000000000, 0.0013223700000000, 0.0000000000000000 ] - [ 0.0018116400000000, 0.0005423500000000, 0.0000000000000000 ] - [ 0.0019711000000000, 0.0008167100000000, 0.0000000000000000 ] - [ -0.0025035400000000, -0.0059481900000000, 0.0000000000000000 ] - [ -0.0002903000000000, -0.0021754300000000, 0.0000000000000000 ] - [ 0.0015210900000000, -0.0009354500000000, -0.0001618900000000 ] - [ 0.0015210900000000, -0.0009354500000000, 0.0001618900000000 ] - [ -0.0016194100000000, -0.0013469000000000, 0.0000208300000000 ] - [ -0.0016194100000000, -0.0013469000000000, -0.0000208300000000 ] - [ -0.0002289600000000, 0.0022716400000000, -0.0000106600000000 ] - [ -0.0002289600000000, 0.0022716400000000, 0.0000106600000000 ] - [ 0.0444022200000000, 0.0088551800000000, 0.0000000000000000 ] - [ -0.0051041800000000, 0.0003771800000000, 0.0000000000000000 ] - [ 0.0026399900000000, 0.0054420500000000, 0.0000000000000000 ] - [ 0.0029234000000000, 0.0043839800000000, 0.0000000000000000 ] - [ 0.0020532000000000, -0.0057906100000000, 0.0000000000000000 ] - [ 0.0023300000000000, -0.0047317100000000, 0.0000000000000000 ] - [ 0.0027867000000000, -0.0041221900000000, 0.0004244600000000 ] - [ 0.0027867000000000, -0.0041221900000000, -0.0004244600000000 ] - [ -0.0051080100000000, -0.0002905800000000, 0.0000497000000000 ] - [ -0.0051080100000000, -0.0002905800000000, -0.0000497000000000 ] - [ 0.0022295400000000, 0.0045040900000000, -0.0012180900000000 ] - [ 0.0022295400000000, 0.0045040900000000, 0.0012180900000000 ] - [ 0.0005677000000000, -0.0001541600000000, -0.0000259100000000 ] - [ 0.0000682600000000, -0.0000167900000000, -0.0001940900000000 ] - [ 0.0000682600000000, -0.0000167900000000, 0.0001940900000000 ] - [ 0.0005677000000000, -0.0001541600000000, 0.0000259100000000 ] - [ -0.0002186300000000, 0.0000500300000000, 0.0001561400000000 ] - [ 0.0000335300000000, 0.0000301600000000, 0.0001907100000000 ] - [ -0.0002186300000000, 0.0000500300000000, -0.0001561400000000 ] - [ 0.0000335300000000, 0.0000301600000000, -0.0001907100000000 ] - [ -0.0000869600000000, 0.0007772700000000, 0.0004860700000000 ] - [ -0.0001664000000000, 0.0000085100000000, 0.0000016800000000 ] - [ -0.0001664000000000, 0.0000085100000000, -0.0000016800000000 ] - [ -0.0000869600000000, 0.0007772700000000, -0.0004860700000000 ] - [ -0.0070131900000000, -0.0026077400000000, 0.0004357900000000 ] - [ -0.0070131900000000, -0.0026077400000000, -0.0004357900000000 ] - [ 0.0056588000000000, -0.0043908300000000, 0.0000452000000000 ] - [ 0.0056588000000000, -0.0043908300000000, -0.0000452000000000 ] - [ 0.0011520900000000, 0.0070174800000000, 0.0000122700000000 ] - [ 0.0011520900000000, 0.0070174800000000, -0.0000122700000000 ] - [ -0.0063870300000000, 0.0021914800000000, 0.0000000000000000 ] - [ -0.0067279700000000, 0.0025029900000000, 0.0000000000000000 ] - [ -0.0327669200000000, -0.0120665400000000, 0.0000000000000000 ] - [ 0.0011729800000000, -0.0071135900000000, 0.0000000000000000 ] - [ 0.0053010200000000, 0.0051963800000000, 0.0000000000000000 ] - [ 0.0055688900000000, 0.0046539800000000, 0.0000000000000000 ] - [ 0.0004384300000000, -0.0009281500000000, 0.0001573400000000 ] - [ 0.0005137000000000, -0.0009366500000000, -0.0000140400000000 ] - [ 0.0004766900000000, 0.0009038200000000, 0.0000196700000000 ] - [ 0.0000597500000000, 0.0005467300000000, -0.0002684100000000 ] - [ -0.0010603700000000, 0.0000537100000000, 0.0000160200000000 ] - [ -0.0009189500000000, 0.0002436200000000, -0.0001706700000000 ] - [ -0.0009189500000000, 0.0002436200000000, 0.0001706700000000 ] - [ -0.0010603700000000, 0.0000537100000000, -0.0000160200000000 ] - [ 0.0000597500000000, 0.0005467300000000, 0.0002684100000000 ] - [ 0.0004766900000000, 0.0009038200000000, -0.0000196700000000 ] - [ 0.0005137000000000, -0.0009366500000000, 0.0000140400000000 ] - [ 0.0004384300000000, -0.0009281500000000, -0.0001573400000000 ] - [ -0.0013053200000000, 0.0001768000000000, -0.0008751900000000 ] - [ -0.0008550800000000, -0.0002269900000000, -0.0012062600000000 ] - [ 0.0002649000000000, 0.0009197200000000, -0.0012344600000000 ] - [ 0.0002493700000000, 0.0009065800000000, -0.0012274300000000 ] - [ 0.0000401100000000, -0.0016156900000000, -0.0022617200000000 ] - [ 0.0007439100000000, -0.0008371000000000, -0.0013198500000000 ] - [ 0.0023015300000000, -0.0032460900000000, 0.0046645100000000 ] - [ 0.0002958500000000, -0.0009705400000000, 0.0012988500000000 ] - [ 0.0007439100000000, -0.0008371000000000, 0.0013198500000000 ] - [ 0.0000401100000000, -0.0016156900000000, 0.0022617200000000 ] - [ -0.0008550800000000, -0.0002269900000000, 0.0012062600000000 ] - [ -0.0013053200000000, 0.0001768000000000, 0.0008751900000000 ] - [ 0.0002493700000000, 0.0009065800000000, 0.0012274300000000 ] - [ 0.0002649000000000, 0.0009197200000000, 0.0012344600000000 ] - [ 0.0007384100000000, 0.0007944200000000, -0.0012618200000000 ] - [ 0.0006665900000000, 0.0006804200000000, -0.0012444200000000 ] - [ -0.0008234700000000, 0.0001092600000000, -0.0011991700000000 ] - [ -0.0008673700000000, 0.0002088300000000, -0.0012808900000000 ] - [ -0.0008234700000000, 0.0001092600000000, 0.0011991700000000 ] - [ -0.0008673700000000, 0.0002088300000000, 0.0012808900000000 ] - [ 0.0007384100000000, 0.0007944200000000, 0.0012618200000000 ] - [ 0.0006665900000000, 0.0006804200000000, 0.0012444200000000 ] - [ 0.0023015300000000, -0.0032460900000000, -0.0046645100000000 ] - [ 0.0002958500000000, -0.0009705400000000, -0.0012988500000000 ] - [ -0.0033220100000000, 0.0144643700000000, 0.0000000000000000 ] - [ -0.0007143800000000, 0.0064355300000000, 0.0000000000000000 ] - [ 0.0062811600000000, -0.0028476000000000, 0.0000000000000000 ] - [ 0.0060056800000000, -0.0026649200000000, 0.0000000000000000 ] - [ -0.0046792700000000, -0.0036197800000000, 0.0000000000000000 ] - [ -0.0052380700000000, -0.0037931900000000, 0.0000000000000000 ] - [ 0.0061918300000000, 0.0026048900000000, -0.0000544100000000 ] - [ 0.0061918300000000, 0.0026048900000000, 0.0000544100000000 ] - [ -0.0007390800000000, -0.0063785100000000, -0.0000053500000000 ] - [ -0.0007390800000000, -0.0063785100000000, 0.0000053500000000 ] - [ -0.0054619200000000, 0.0037712700000000, -0.0003847200000000 ] - [ -0.0054619200000000, 0.0037712700000000, 0.0003847200000000 ]- atom: 25 displacement: [ -0.0049999999944488, 0.0086602540410494, 0.0000000000000000 ] forces: - [ -0.0059071200000000, -0.0073588800000000, 0.0000000000000000 ] - [ -0.0007111700000000, -0.0061477200000000, 0.0000000000000000 ] - [ -0.0082220300000000, 0.0030018100000000, 0.0000000000000000 ] - [ -0.0049622700000000, 0.0037044500000000, 0.0000000000000000 ] - [ 0.0054294800000000, 0.0025352300000000, 0.0000000000000000 ] - [ 0.0056657400000000, 0.0024104700000000, 0.0000000000000000 ] - [ -0.0049116600000000, -0.0035473300000000, -0.0001744000000000 ] - [ -0.0049116600000000, -0.0035473300000000, 0.0001744000000000 ] - [ -0.0007212600000000, 0.0060856300000000, 0.0000220400000000 ] - [ -0.0007212600000000, 0.0060856300000000, -0.0000220400000000 ] - [ 0.0059787500000000, -0.0031163500000000, -0.0013817600000000 ] - [ 0.0059787500000000, -0.0031163500000000, 0.0013817600000000 ] - [ -0.0050297900000000, 0.0059782900000000, 0.0000000000000000 ] - [ -0.0017163500000000, 0.0013111900000000, 0.0000000000000000 ] - [ 0.0018338800000000, 0.0008817000000000, 0.0000000000000000 ] - [ 0.0019719400000000, 0.0008287400000000, 0.0000000000000000 ] - [ 0.0006222300000000, -0.0002358300000000, 0.0000000000000000 ] - [ -0.0003026000000000, -0.0022250300000000, 0.0000000000000000 ] - [ 0.0017782500000000, -0.0008370800000000, -0.0000483900000000 ] - [ 0.0017782500000000, -0.0008370800000000, 0.0000483900000000 ] - [ -0.0016869900000000, -0.0014428900000000, -0.0000172600000000 ] - [ -0.0016869900000000, -0.0014428900000000, 0.0000172600000000 ] - [ -0.0001946600000000, 0.0021066300000000, -0.0000095900000000 ] - [ -0.0001946600000000, 0.0021066300000000, 0.0000095900000000 ] - [ 0.0123931700000000, -0.0595664100000000, 0.0000000000000000 ] - [ -0.0051572100000000, 0.0002386300000000, 0.0000000000000000 ] - [ 0.0020316400000000, 0.0060569200000000, 0.0000000000000000 ] - [ 0.0028753700000000, 0.0043556400000000, 0.0000000000000000 ] - [ 0.0028923800000000, -0.0040160100000000, 0.0000000000000000 ] - [ 0.0023290400000000, -0.0046663500000000, 0.0000000000000000 ] - [ 0.0026267600000000, -0.0043317300000000, 0.0002800500000000 ] - [ 0.0026267600000000, -0.0043317300000000, -0.0002800500000000 ] - [ -0.0050868100000000, -0.0000678600000000, 0.0002085600000000 ] - [ -0.0050868100000000, -0.0000678600000000, -0.0002085600000000 ] - [ 0.0026146300000000, 0.0043409400000000, 0.0000009600000000 ] - [ 0.0026146300000000, 0.0043409400000000, -0.0000009600000000 ] - [ 0.0003258700000000, 0.0000439100000000, -0.0001367100000000 ] - [ 0.0000156100000000, 0.0000217200000000, -0.0002027200000000 ] - [ 0.0000156100000000, 0.0000217200000000, 0.0002027200000000 ] - [ 0.0003258700000000, 0.0000439100000000, 0.0001367100000000 ] - [ -0.0001349200000000, -0.0000963000000000, 0.0004125100000000 ] - [ 0.0000161000000000, -0.0000372600000000, 0.0001704200000000 ] - [ -0.0001349200000000, -0.0000963000000000, -0.0004125100000000 ] - [ 0.0000161000000000, -0.0000372600000000, -0.0001704200000000 ] - [ -0.0009655500000000, 0.0044088200000000, 0.0036711100000000 ] - [ -0.0000582900000000, -0.0000127500000000, 0.0001045300000000 ] - [ -0.0000582900000000, -0.0000127500000000, -0.0001045300000000 ] - [ -0.0009655500000000, 0.0044088200000000, -0.0036711100000000 ] - [ -0.0065670300000000, -0.0025799700000000, 0.0000061900000000 ] - [ -0.0065670300000000, -0.0025799700000000, -0.0000061900000000 ] - [ 0.0055436900000000, -0.0045912200000000, -0.0000175100000000 ] - [ 0.0055436900000000, -0.0045912200000000, 0.0000175100000000 ] - [ 0.0011853100000000, 0.0070289700000000, 0.0000243600000000 ] - [ 0.0011853100000000, 0.0070289700000000, -0.0000243600000000 ] - [ -0.0061241500000000, 0.0019604600000000, 0.0000000000000000 ] - [ -0.0067185300000000, 0.0025131100000000, 0.0000000000000000 ] - [ -0.0027172000000000, -0.0081441700000000, 0.0000000000000000 ] - [ 0.0012057400000000, -0.0070891300000000, 0.0000000000000000 ] - [ 0.0056802300000000, 0.0050489000000000, 0.0000000000000000 ] - [ 0.0055814800000000, 0.0046167800000000, 0.0000000000000000 ] - [ 0.0004000100000000, -0.0007966600000000, 0.0003881000000000 ] - [ 0.0005152200000000, -0.0009240500000000, -0.0000063600000000 ] - [ 0.0005523400000000, 0.0009391800000000, 0.0000146800000000 ] - [ 0.0006518500000000, 0.0011512900000000, 0.0001377200000000 ] - [ -0.0010526000000000, 0.0000173200000000, 0.0000005800000000 ] - [ -0.0009977400000000, 0.0001076000000000, -0.0000923800000000 ] - [ -0.0009977400000000, 0.0001076000000000, 0.0000923800000000 ] - [ -0.0010526000000000, 0.0000173200000000, -0.0000005800000000 ] - [ 0.0006518500000000, 0.0011512900000000, -0.0001377200000000 ] - [ 0.0005523400000000, 0.0009391800000000, -0.0000146800000000 ] - [ 0.0005152200000000, -0.0009240500000000, 0.0000063600000000 ] - [ 0.0004000100000000, -0.0007966600000000, -0.0003881000000000 ] - [ -0.0010889300000000, -0.0000479000000000, -0.0010817900000000 ] - [ -0.0008623900000000, -0.0002195700000000, -0.0011909900000000 ] - [ 0.0002684700000000, 0.0008675800000000, -0.0011806800000000 ] - [ 0.0002513400000000, 0.0008905800000000, -0.0012029200000000 ] - [ -0.0007306800000000, -0.0013167600000000, -0.0022158500000000 ] - [ 0.0006210800000000, -0.0006724900000000, -0.0012323900000000 ] - [ 0.0039033800000000, 0.0184962000000000, -0.0231146700000000 ] - [ 0.0003223000000000, -0.0007439300000000, 0.0014359900000000 ] - [ 0.0006210800000000, -0.0006724900000000, 0.0012323900000000 ] - [ -0.0007306800000000, -0.0013167600000000, 0.0022158500000000 ] - [ -0.0008623900000000, -0.0002195700000000, 0.0011909900000000 ] - [ -0.0010889300000000, -0.0000479000000000, 0.0010817900000000 ] - [ 0.0002513400000000, 0.0008905800000000, 0.0012029200000000 ] - [ 0.0002684700000000, 0.0008675800000000, 0.0011806800000000 ] - [ 0.0005925200000000, 0.0006453300000000, -0.0011407900000000 ] - [ 0.0006467400000000, 0.0006590800000000, -0.0012481900000000 ] - [ -0.0008099100000000, 0.0000578600000000, -0.0011246700000000 ] - [ -0.0008604500000000, 0.0002068600000000, -0.0012595200000000 ] - [ -0.0008099100000000, 0.0000578600000000, 0.0011246700000000 ] - [ -0.0008604500000000, 0.0002068600000000, 0.0012595200000000 ] - [ 0.0005925200000000, 0.0006453300000000, 0.0011407900000000 ] - [ 0.0006467400000000, 0.0006590800000000, 0.0012481900000000 ] - [ 0.0039033800000000, 0.0184962000000000, 0.0231146700000000 ] - [ 0.0003223000000000, -0.0007439300000000, -0.0014359900000000 ] - [ -0.0073019400000000, 0.0154025600000000, 0.0000000000000000 ] - [ -0.0007014900000000, 0.0064865500000000, 0.0000000000000000 ] - [ 0.0061974600000000, -0.0028466800000000, 0.0000000000000000 ] - [ 0.0059826600000000, -0.0026359100000000, 0.0000000000000000 ] - [ -0.0054316500000000, -0.0042327400000000, 0.0000000000000000 ] - [ -0.0052615900000000, -0.0038305200000000, 0.0000000000000000 ] - [ 0.0061222600000000, 0.0025294600000000, -0.0000305600000000 ] - [ 0.0061222600000000, 0.0025294600000000, 0.0000305600000000 ] - [ -0.0007690500000000, -0.0064529000000000, 0.0000226600000000 ] - [ -0.0007690500000000, -0.0064529000000000, -0.0000226600000000 ] - [ -0.0056472200000000, 0.0040620100000000, -0.0005609800000000 ] - [ -0.0056472200000000, 0.0040620100000000, 0.0005609800000000 ]- atom: 25 displacement: [ 0.0049999999944488, -0.0086602540410494, 0.0000000000000000 ] forces: - [ 0.0043872800000000, -0.0048657600000000, 0.0000000000000000 ] - [ -0.0007656900000000, -0.0060653000000000, 0.0000000000000000 ] - [ -0.0015752700000000, 0.0043671600000000, 0.0000000000000000 ] - [ -0.0048700800000000, 0.0036792400000000, 0.0000000000000000 ] - [ 0.0058854800000000, 0.0022850100000000, 0.0000000000000000 ] - [ 0.0056471500000000, 0.0024105400000000, 0.0000000000000000 ] - [ -0.0049253500000000, -0.0038385500000000, 0.0001732300000000 ] - [ -0.0049253500000000, -0.0038385500000000, -0.0001732300000000 ] - [ -0.0007598800000000, 0.0061223500000000, -0.0000223700000000 ] - [ -0.0007598800000000, 0.0061223500000000, 0.0000223700000000 ] - [ 0.0053400700000000, -0.0017030900000000, 0.0013366300000000 ] - [ 0.0053400700000000, -0.0017030900000000, -0.0013366300000000 ] - [ 0.0015917600000000, -0.0033322000000000, 0.0000000000000000 ] - [ -0.0016936200000000, 0.0012750100000000, 0.0000000000000000 ] - [ 0.0021090300000000, 0.0007779600000000, 0.0000000000000000 ] - [ 0.0019678500000000, 0.0008311100000000, 0.0000000000000000 ] - [ -0.0011589000000000, -0.0040181200000000, 0.0000000000000000 ] - [ -0.0002320500000000, -0.0020167200000000, 0.0000000000000000 ] - [ 0.0021673900000000, -0.0008223700000000, 0.0000486900000000 ] - [ 0.0021673900000000, -0.0008223700000000, -0.0000486900000000 ] - [ -0.0017186400000000, -0.0011411400000000, 0.0000169100000000 ] - [ -0.0017186400000000, -0.0011411400000000, -0.0000169100000000 ] - [ -0.0003366800000000, 0.0021342400000000, 0.0000124100000000 ] - [ -0.0003366800000000, 0.0021342400000000, -0.0000124100000000 ] - [ -0.0224307100000000, 0.0597889600000000, 0.0000000000000000 ] - [ -0.0051308200000000, 0.0004383400000000, 0.0000000000000000 ] - [ 0.0037099000000000, 0.0025047800000000, 0.0000000000000000 ] - [ 0.0028586100000000, 0.0042153600000000, 0.0000000000000000 ] - [ 0.0016645000000000, -0.0052451000000000, 0.0000000000000000 ] - [ 0.0022307000000000, -0.0045902700000000, 0.0000000000000000 ] - [ 0.0031067300000000, -0.0042363900000000, -0.0002832000000000 ] - [ 0.0031067300000000, -0.0042363900000000, 0.0002832000000000 ] - [ -0.0052110700000000, -0.0006149400000000, -0.0002113200000000 ] - [ -0.0052110700000000, -0.0006149400000000, 0.0002113200000000 ] - [ 0.0019428700000000, 0.0049141500000000, 0.0000059100000000 ] - [ 0.0019428700000000, 0.0049141500000000, -0.0000059100000000 ] - [ -0.0003279400000000, -0.0000453600000000, -0.0002301200000000 ] - [ -0.0000158100000000, -0.0000224400000000, -0.0001646500000000 ] - [ -0.0000158100000000, -0.0000224400000000, 0.0001646500000000 ] - [ -0.0003279400000000, -0.0000453600000000, 0.0002301200000000 ] - [ 0.0001340600000000, 0.0000963400000000, -0.0000457700000000 ] - [ -0.0000167900000000, 0.0000370600000000, 0.0001972900000000 ] - [ 0.0001340600000000, 0.0000963400000000, 0.0000457700000000 ] - [ -0.0000167900000000, 0.0000370600000000, -0.0001972900000000 ] - [ 0.0009715600000000, -0.0045444200000000, -0.0038090400000000 ] - [ 0.0000560500000000, 0.0000076500000000, -0.0001053200000000 ] - [ 0.0000560500000000, 0.0000076500000000, 0.0001053200000000 ] - [ 0.0009715600000000, -0.0045444200000000, 0.0038090400000000 ] - [ -0.0068801600000000, -0.0025108300000000, -0.0000042000000000 ] - [ -0.0068801600000000, -0.0025108300000000, 0.0000042000000000 ] - [ 0.0055721000000000, -0.0045122600000000, 0.0000188500000000 ] - [ 0.0055721000000000, -0.0045122600000000, -0.0000188500000000 ] - [ 0.0011548200000000, 0.0071674000000000, -0.0000246900000000 ] - [ 0.0011548200000000, 0.0071674000000000, 0.0000246900000000 ] - [ -0.0073166600000000, 0.0031196300000000, 0.0000000000000000 ] - [ -0.0067242100000000, 0.0025633000000000, 0.0000000000000000 ] - [ 0.0049207800000000, -0.0059606300000000, 0.0000000000000000 ] - [ 0.0011110900000000, -0.0071001100000000, 0.0000000000000000 ] - [ 0.0054431200000000, 0.0040741500000000, 0.0000000000000000 ] - [ 0.0055416600000000, 0.0045074700000000, 0.0000000000000000 ] - [ 0.0006498300000000, -0.0010143500000000, -0.0003945600000000 ] - [ 0.0005414300000000, -0.0008964800000000, 0.0000057700000000 ] - [ 0.0005027600000000, 0.0008890900000000, -0.0000140900000000 ] - [ 0.0004023900000000, 0.0006739300000000, -0.0001397500000000 ] - [ -0.0010528100000000, -0.0000132200000000, -0.0000016100000000 ] - [ -0.0011083000000000, -0.0001031300000000, 0.0000909300000000 ] - [ -0.0011083000000000, -0.0001031300000000, -0.0000909300000000 ] - [ -0.0010528100000000, -0.0000132200000000, 0.0000016100000000 ] - [ 0.0004023900000000, 0.0006739300000000, 0.0001397500000000 ] - [ 0.0005027600000000, 0.0008890900000000, 0.0000140900000000 ] - [ 0.0005414300000000, -0.0008964800000000, -0.0000057700000000 ] - [ 0.0006498300000000, -0.0010143500000000, 0.0003945600000000 ] - [ -0.0007098600000000, -0.0004283800000000, -0.0014064500000000 ] - [ -0.0009317000000000, -0.0002574800000000, -0.0012994400000000 ] - [ 0.0002091700000000, 0.0009255100000000, -0.0013079100000000 ] - [ 0.0002262500000000, 0.0009021100000000, -0.0012862100000000 ] - [ 0.0020452300000000, -0.0000115000000000, -0.0002819000000000 ] - [ 0.0006864100000000, -0.0006457900000000, -0.0012577800000000 ] - [ -0.0032314400000000, -0.0201935600000000, 0.0252205700000000 ] - [ 0.0001634700000000, -0.0010436800000000, 0.0010556300000000 ] - [ 0.0006864100000000, -0.0006457900000000, 0.0012577800000000 ] - [ 0.0020452300000000, -0.0000115000000000, 0.0002819000000000 ] - [ -0.0009317000000000, -0.0002574800000000, 0.0012994400000000 ] - [ -0.0007098600000000, -0.0004283800000000, 0.0014064500000000 ] - [ 0.0002262500000000, 0.0009021100000000, 0.0012862100000000 ] - [ 0.0002091700000000, 0.0009255100000000, 0.0013079100000000 ] - [ 0.0007211100000000, 0.0006641800000000, -0.0013486500000000 ] - [ 0.0006666600000000, 0.0006509300000000, -0.0012401600000000 ] - [ -0.0009869500000000, 0.0004134800000000, -0.0013692800000000 ] - [ -0.0009369300000000, 0.0002660800000000, -0.0012307400000000 ] - [ -0.0009869500000000, 0.0004134800000000, 0.0013692800000000 ] - [ -0.0009369300000000, 0.0002660800000000, 0.0012307400000000 ] - [ 0.0007211100000000, 0.0006641800000000, 0.0013486500000000 ] - [ 0.0006666600000000, 0.0006509300000000, 0.0012401600000000 ] - [ -0.0032314400000000, -0.0201935600000000, -0.0252205700000000 ] - [ 0.0001634700000000, -0.0010436800000000, -0.0010556300000000 ] - [ 0.0053539300000000, -0.0020411100000000, 0.0000000000000000 ] - [ -0.0007383500000000, 0.0064633600000000, 0.0000000000000000 ] - [ 0.0057206600000000, -0.0023824000000000, 0.0000000000000000 ] - [ 0.0059386500000000, -0.0025957200000000, 0.0000000000000000 ] - [ -0.0050580900000000, -0.0034684200000000, 0.0000000000000000 ] - [ -0.0052289800000000, -0.0038725500000000, 0.0000000000000000 ] - [ 0.0058115700000000, 0.0026984800000000, 0.0000313100000000 ] - [ 0.0058115700000000, 0.0026984800000000, -0.0000313100000000 ] - [ -0.0006559900000000, -0.0064831600000000, -0.0000228700000000 ] - [ -0.0006559900000000, -0.0064831600000000, 0.0000228700000000 ] - [ -0.0048449700000000, 0.0036460700000000, 0.0005594800000000 ] - [ -0.0048449700000000, 0.0036460700000000, -0.0005594800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007323600000000, -0.0061065300000000, -0.0020367100000000 ] - [ -0.0007372600000000, -0.0061058800000000, 0.0002972900000000 ] - [ -0.0049120100000000, 0.0036816000000000, -0.0010497500000000 ] - [ -0.0049178200000000, 0.0036908500000000, 0.0001126300000000 ] - [ 0.0056558100000000, 0.0024123300000000, 0.0001443400000000 ] - [ 0.0056564500000000, 0.0024126300000000, 0.0001320100000000 ] - [ -0.0048509400000000, -0.0035321700000000, -0.0001667600000000 ] - [ -0.0049896800000000, -0.0038518300000000, -0.0001681000000000 ] - [ -0.0006702500000000, 0.0061859700000000, -0.0001952300000000 ] - [ -0.0008074300000000, 0.0060219800000000, -0.0001983800000000 ] - [ 0.0058920700000000, -0.0042853700000000, 0.0007863500000000 ] - [ 0.0054282500000000, -0.0004541300000000, 0.0008670200000000 ] - [ -0.0017038400000000, 0.0012921500000000, -0.0012212900000000 ] - [ -0.0017059000000000, 0.0012935100000000, 0.0001238500000000 ] - [ 0.0019704800000000, 0.0008301600000000, 0.0000917200000000 ] - [ 0.0019709600000000, 0.0008306000000000, 0.0001409200000000 ] - [ -0.0002712400000000, -0.0021284800000000, -0.0012765700000000 ] - [ -0.0002674600000000, -0.0021219400000000, 0.0002021700000000 ] - [ 0.0021259800000000, -0.0007956100000000, 0.0003050300000000 ] - [ 0.0018193600000000, -0.0008645500000000, 0.0003057900000000 ] - [ -0.0017355600000000, -0.0013297400000000, -0.0002692700000000 ] - [ -0.0016733700000000, -0.0012552000000000, -0.0002734300000000 ] - [ -0.0002753900000000, 0.0021511500000000, -0.0002779300000000 ] - [ -0.0002571300000000, 0.0020932200000000, -0.0002815200000000 ] - [ -0.0052643400000000, -0.0008292200000000, -0.1002112000000000 ] - [ -0.0051462900000000, 0.0003418500000000, 0.0004468600000000 ] - [ 0.0028685400000000, 0.0042859400000000, -0.0004174100000000 ] - [ 0.0028689100000000, 0.0042853700000000, 0.0002717100000000 ] - [ 0.0022795600000000, -0.0046282700000000, -0.0004173000000000 ] - [ 0.0022794900000000, -0.0046311200000000, 0.0002715700000000 ] - [ 0.0025879200000000, -0.0039586000000000, 0.0003848700000000 ] - [ 0.0031513100000000, -0.0046156600000000, 0.0003873700000000 ] - [ -0.0050999400000000, -0.0001286300000000, 0.0003177400000000 ] - [ -0.0051999300000000, -0.0005559800000000, 0.0003188000000000 ] - [ 0.0034829700000000, 0.0053247900000000, 0.0028984200000000 ] - [ 0.0010570800000000, 0.0039184400000000, 0.0029294800000000 ] - [ -0.0000110100000000, 0.0000494200000000, -0.0000746700000000 ] - [ 0.0000008300000000, -0.0000393600000000, -0.0002777700000000 ] - [ -0.0000002700000000, 0.0000382000000000, 0.0000881500000000 ] - [ 0.0000109700000000, -0.0000502000000000, 0.0002942400000000 ] - [ 0.0000087600000000, 0.0000786100000000, 0.0003619200000000 ] - [ 0.0000007200000000, -0.0001519000000000, -0.0000341500000000 ] - [ -0.0000100300000000, -0.0000746400000000, -0.0000013000000000 ] - [ -0.0000014400000000, 0.0001514300000000, -0.0004008400000000 ] - [ -0.0008372800000000, 0.0041746100000000, 0.0037073100000000 ] - [ -0.0000706900000000, 0.0001059300000000, -0.0002659500000000 ] - [ 0.0000674700000000, -0.0001107600000000, -0.0002660700000000 ] - [ 0.0008584600000000, -0.0043098900000000, 0.0037834400000000 ] - [ -0.0072563000000000, -0.0026338700000000, 0.0007809400000000 ] - [ -0.0061826800000000, -0.0024551600000000, 0.0007850700000000 ] - [ 0.0052195800000000, -0.0047666800000000, 0.0001432100000000 ] - [ 0.0058974700000000, -0.0043337100000000, 0.0001442300000000 ] - [ 0.0011739100000000, 0.0070595500000000, -0.0000193400000000 ] - [ 0.0011678900000000, 0.0071339400000000, -0.0000195100000000 ] - [ -0.0067206400000000, 0.0025379300000000, -0.0001551100000000 ] - [ -0.0067206700000000, 0.0025372500000000, 0.0000098900000000 ] - [ 0.0010668100000000, -0.0071047900000000, -0.0008547000000000 ] - [ 0.0011589000000000, -0.0070938200000000, -0.0000430200000000 ] - [ 0.0055589200000000, 0.0045613200000000, 0.0002042500000000 ] - [ 0.0055605000000000, 0.0045627800000000, 0.0000004400000000 ] - [ 0.0007212500000000, -0.0010970700000000, 0.0003654000000000 ] - [ 0.0005612400000000, -0.0008756400000000, -0.0000484300000000 ] - [ 0.0005522800000000, 0.0009120900000000, -0.0000871700000000 ] - [ 0.0009468800000000, 0.0011276900000000, 0.0006387100000000 ] - [ -0.0010354800000000, -0.0000349800000000, -0.0001255300000000 ] - [ -0.0010039000000000, 0.0000012900000000, 0.0000322300000000 ] - [ -0.0010999900000000, 0.0000032800000000, 0.0000325600000000 ] - [ -0.0010684800000000, 0.0000395600000000, -0.0001242500000000 ] - [ 0.0001106300000000, 0.0006979600000000, 0.0006387900000000 ] - [ 0.0005018100000000, 0.0009149200000000, -0.0000865300000000 ] - [ 0.0004948500000000, -0.0009436400000000, -0.0000484300000000 ] - [ 0.0003335200000000, -0.0007211600000000, 0.0003688800000000 ] - [ -0.0012290000000000, -0.0000472700000000, -0.0010105600000000 ] - [ -0.0008813100000000, -0.0002764600000000, -0.0014125600000000 ] - [ 0.0002458100000000, 0.0009011200000000, -0.0012402100000000 ] - [ 0.0002094700000000, 0.0009181500000000, -0.0013632600000000 ] - [ 0.0014715200000000, 0.0000845200000000, -0.0012684400000000 ] - [ 0.0008336500000000, -0.0011171200000000, -0.0015602400000000 ] - [ -0.0039136700000000, -0.0281648000000000, 0.0443408500000000 ] - [ 0.0002328400000000, -0.0010622700000000, 0.0009284200000000 ] - [ 0.0004755000000000, -0.0002059800000000, 0.0009313600000000 ] - [ -0.0001643100000000, -0.0014081700000000, 0.0012104500000000 ] - [ -0.0009114300000000, -0.0001999300000000, 0.0010773500000000 ] - [ -0.0005665100000000, -0.0004280100000000, 0.0014773900000000 ] - [ 0.0002678800000000, 0.0008737400000000, 0.0011249300000000 ] - [ 0.0002318300000000, 0.0008905200000000, 0.0012496000000000 ] - [ 0.0006741100000000, 0.0006967900000000, -0.0011040900000000 ] - [ 0.0006197200000000, 0.0006603300000000, -0.0013358800000000 ] - [ -0.0009482600000000, 0.0002910600000000, -0.0010938600000000 ] - [ -0.0008934000000000, 0.0001782100000000, -0.0013423000000000 ] - [ -0.0008480800000000, 0.0001820600000000, 0.0013955500000000 ] - [ -0.0009028400000000, 0.0002946700000000, 0.0011484300000000 ] - [ 0.0006387700000000, 0.0006134900000000, 0.0013825900000000 ] - [ 0.0006932600000000, 0.0006494300000000, 0.0011532000000000 ] - [ 0.0045539200000000, 0.0276482400000000, 0.0433828500000000 ] - [ 0.0002516300000000, -0.0007300300000000, -0.0015583000000000 ] - [ -0.0006972600000000, 0.0064507200000000, -0.0004490100000000 ] - [ -0.0007199700000000, 0.0064744800000000, -0.0000007600000000 ] - [ 0.0059605900000000, -0.0026152400000000, 0.0000505800000000 ] - [ 0.0059605500000000, -0.0026159800000000, -0.0000067300000000 ] - [ -0.0052436700000000, -0.0038507600000000, -0.0002027700000000 ] - [ -0.0052449300000000, -0.0038509400000000, -0.0000425200000000 ] - [ 0.0059960800000000, 0.0024809100000000, 0.0000147200000000 ] - [ 0.0059378800000000, 0.0027475600000000, 0.0000145600000000 ] - [ -0.0007177100000000, -0.0064775000000000, 0.0000011400000000 ] - [ -0.0007078400000000, -0.0064574700000000, 0.0000013500000000 ] - [ -0.0050547500000000, 0.0038963500000000, 0.0006880900000000 ] - [ -0.0054419000000000, 0.0038114100000000, 0.0006961100000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0026782800000000, -0.0082753000000000, 0.0035567000000000 ] - [ -0.0007213700000000, -0.0060692900000000, 0.0000708500000000 ] - [ -0.0013299500000000, 0.0057069800000000, -0.0035540600000000 ] - [ -0.0048719700000000, 0.0035755300000000, -0.0000960900000000 ] - [ 0.0055313700000000, 0.0025913200000000, 0.0001072400000000 ] - [ 0.0058188400000000, 0.0024019200000000, 0.0000248000000000 ] - [ -0.0049685200000000, -0.0040151100000000, 0.0000575900000000 ] - [ -0.0048992300000000, -0.0037463100000000, -0.0000248600000000 ] - [ -0.0007768100000000, 0.0064036200000000, -0.0000064000000000 ] - [ -0.0007435800000000, 0.0061428000000000, 0.0000272400000000 ] - [ 0.0050718100000000, -0.0024167900000000, -0.0000497200000000 ] - [ 0.0055829500000000, -0.0024455000000000, -0.0000031900000000 ] - [ -0.0016621800000000, 0.0011237100000000, -0.0001007200000000 ] - [ -0.0017334800000000, 0.0012412800000000, 0.0001320700000000 ] - [ 0.0021649400000000, 0.0009063500000000, 0.0000292700000000 ] - [ 0.0019237700000000, 0.0008616000000000, 0.0000465400000000 ] - [ -0.0003596800000000, -0.0020382300000000, 0.0000711500000000 ] - [ -0.0003767800000000, -0.0021493900000000, -0.0001794900000000 ] - [ 0.0019532000000000, -0.0018241800000000, -0.0008226300000000 ] - [ 0.0021238200000000, -0.0008069400000000, -0.0000567200000000 ] - [ 0.0026179100000000, -0.0029705400000000, 0.0041436600000000 ] - [ -0.0017000200000000, -0.0012423900000000, 0.0001113300000000 ] - [ 0.0025640400000000, 0.0046154600000000, -0.0034375600000000 ] - [ -0.0002107300000000, 0.0020320400000000, -0.0000548200000000 ] - [ -0.0057124300000000, 0.0003915400000000, -0.0000112800000000 ] - [ -0.0052133600000000, 0.0003201600000000, 0.0000007800000000 ] - [ 0.0027450800000000, 0.0038785300000000, 0.0000477500000000 ] - [ 0.0028806500000000, 0.0042233500000000, -0.0000334200000000 ] - [ 0.0023288600000000, -0.0044256400000000, -0.0000377900000000 ] - [ 0.0022860300000000, -0.0046034200000000, 0.0000334600000000 ] - [ 0.0028522600000000, -0.0044699800000000, -0.0000617200000000 ] - [ 0.0028281700000000, -0.0043191300000000, 0.0001322600000000 ] - [ -0.0049315200000000, -0.0003132000000000, -0.0000095900000000 ] - [ -0.0051838100000000, -0.0003413700000000, -0.0000005900000000 ] - [ 0.0021918800000000, 0.0047540700000000, 0.0000716500000000 ] - [ 0.0022093800000000, 0.0046168500000000, -0.0001302000000000 ] - [ -0.0198558200000000, 0.0000103000000000, -0.0001792800000000 ] - [ -0.0000719900000000, -0.0000004500000000, -0.0001837200000000 ] - [ -0.0006810700000000, -0.0000004700000000, 0.0001878200000000 ] - [ -0.0006623000000000, -0.0000003200000000, 0.0001790700000000 ] - [ 0.0002430200000000, -0.0000661700000000, 0.0001831900000000 ] - [ 0.0000444800000000, -0.0000162400000000, 0.0001835600000000 ] - [ 0.0001057300000000, -0.0000324000000000, -0.0001833400000000 ] - [ 0.0001057600000000, -0.0000325700000000, -0.0001838300000000 ] - [ 0.0002609600000000, -0.0000385500000000, 0.0000004000000000 ] - [ 0.0000460100000000, -0.0000095700000000, 0.0000000800000000 ] - [ 0.0001060300000000, -0.0000107300000000, -0.0000001400000000 ] - [ 0.0001188500000000, -0.0000260200000000, 0.0000003400000000 ] - [ -0.0061449500000000, -0.0023608800000000, 0.0000481000000000 ] - [ -0.0066694300000000, -0.0025658600000000, -0.0000028300000000 ] - [ 0.0054396400000000, -0.0047147100000000, -0.0000503900000000 ] - [ 0.0055195400000000, -0.0045821900000000, 0.0000042100000000 ] - [ 0.0011014900000000, 0.0077080700000000, 0.0000030500000000 ] - [ 0.0011712900000000, 0.0071502100000000, 0.0000000300000000 ] - [ -0.0070081200000000, 0.0027334200000000, 0.0000633900000000 ] - [ -0.0067958000000000, 0.0025747900000000, 0.0000000200000000 ] - [ 0.0016692200000000, -0.0071572600000000, -0.0000931700000000 ] - [ 0.0011950300000000, -0.0070226300000000, 0.0000114500000000 ] - [ 0.0054487200000000, 0.0039395100000000, 0.0000323700000000 ] - [ 0.0055704100000000, 0.0045197000000000, -0.0000098900000000 ] - [ 0.0016359500000000, 0.0002219700000000, 0.0000746800000000 ] - [ 0.0005036700000000, -0.0008978800000000, -0.0000093600000000 ] - [ 0.0007937100000000, 0.0009817900000000, 0.0002632400000000 ] - [ 0.0005760400000000, 0.0008522200000000, -0.0001803600000000 ] - [ -0.0008765100000000, -0.0000199100000000, -0.0000173900000000 ] - [ -0.0011627300000000, -0.0000910500000000, 0.0000702900000000 ] - [ -0.0012063900000000, -0.0003568300000000, -0.0000361600000000 ] - [ -0.0010353300000000, -0.0000122100000000, -0.0000102800000000 ] - [ 0.0022626900000000, 0.0002199300000000, -0.0000415400000000 ] - [ 0.0005470600000000, 0.0009485500000000, 0.0000197100000000 ] - [ 0.0006709900000000, -0.0008084000000000, -0.0002411600000000 ] - [ 0.0004694200000000, -0.0008497500000000, 0.0001109200000000 ] - [ 0.0004955700000000, 0.0010078500000000, -0.0012827800000000 ] - [ -0.0008991800000000, -0.0002354100000000, -0.0012582100000000 ] - [ 0.0000010400000000, 0.0007035300000000, -0.0012406200000000 ] - [ 0.0002407400000000, 0.0009014100000000, -0.0012449000000000 ] - [ 0.0025117700000000, -0.0015618600000000, -0.0012076600000000 ] - [ 0.0006506900000000, -0.0006513900000000, -0.0012313800000000 ] - [ 0.0003380000000000, -0.0008348000000000, 0.0012568800000000 ] - [ 0.0002652900000000, -0.0008738200000000, 0.0012663600000000 ] - [ 0.0006647700000000, -0.0007072800000000, 0.0011066900000000 ] - [ 0.0008700100000000, -0.0006744900000000, 0.0014854300000000 ] - [ -0.0009104700000000, -0.0001429600000000, 0.0013986500000000 ] - [ -0.0007101300000000, -0.0001746500000000, 0.0009976600000000 ] - [ 0.0001138900000000, 0.0008975300000000, 0.0012284900000000 ] - [ 0.0003757000000000, 0.0008948100000000, 0.0012473200000000 ] - [ 0.0006443000000000, 0.0006050200000000, -0.0012444200000000 ] - [ 0.0006436400000000, 0.0006245000000000, -0.0012490000000000 ] - [ -0.0009470100000000, 0.0002781000000000, -0.0012188500000000 ] - [ -0.0009409800000000, 0.0002932000000000, -0.0012312800000000 ] - [ -0.0009468900000000, 0.0003493400000000, 0.0012387600000000 ] - [ -0.0009287900000000, 0.0002586700000000, 0.0012249500000000 ] - [ 0.0006338400000000, 0.0006170600000000, 0.0012387500000000 ] - [ 0.0006516700000000, 0.0006301000000000, 0.0012430400000000 ] - [ 0.0002904800000000, -0.0008673500000000, -0.0012703700000000 ] - [ 0.0002898000000000, -0.0008557000000000, -0.0012548800000000 ] - [ -0.0002746300000000, 0.0066558900000000, -0.0000081400000000 ] - [ -0.0006944600000000, 0.0064483400000000, -0.0000009000000000 ] - [ 0.0058989400000000, -0.0020079800000000, 0.0000231100000000 ] - [ 0.0059514500000000, -0.0025536900000000, -0.0000053200000000 ] - [ -0.0054231700000000, -0.0038958200000000, -0.0000160700000000 ] - [ -0.0053138900000000, -0.0038641100000000, 0.0000049400000000 ] - [ 0.0056890900000000, 0.0027026400000000, 0.0000305000000000 ] - [ 0.0058714400000000, 0.0026278700000000, -0.0000056500000000 ] - [ -0.0008193300000000, -0.0071800700000000, -0.0000301900000000 ] - [ -0.0007061700000000, -0.0065283200000000, -0.0000021400000000 ] - [ -0.0047436300000000, 0.0036919200000000, -0.0000018100000000 ] - [ -0.0052264300000000, 0.0039200900000000, 0.0000064600000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0040817300000000, -0.0040018600000000, -0.0034408300000000 ] - [ -0.0007718200000000, -0.0061368900000000, -0.0000712600000000 ] - [ -0.0085812900000000, 0.0016120400000000, 0.0036772700000000 ] - [ -0.0049470100000000, 0.0038185800000000, 0.0000962700000000 ] - [ 0.0057818600000000, 0.0021903500000000, -0.0001263100000000 ] - [ 0.0054964500000000, 0.0024024800000000, -0.0000252200000000 ] - [ -0.0048556800000000, -0.0033821600000000, -0.0000561200000000 ] - [ -0.0049248500000000, -0.0036505500000000, 0.0000242400000000 ] - [ -0.0007203200000000, 0.0057954100000000, 0.0000064100000000 ] - [ -0.0007538900000000, 0.0060587100000000, -0.0000281000000000 ] - [ 0.0062408500000000, -0.0023885700000000, 0.0000510100000000 ] - [ 0.0057300000000000, -0.0023610400000000, 0.0000028500000000 ] - [ -0.0017322200000000, 0.0014733300000000, 0.0001001300000000 ] - [ -0.0016611500000000, 0.0013574900000000, -0.0001323600000000 ] - [ 0.0017782600000000, 0.0007351900000000, -0.0000285100000000 ] - [ 0.0020190200000000, 0.0007789700000000, -0.0000473500000000 ] - [ -0.0001929800000000, -0.0021964900000000, -0.0000719000000000 ] - [ -0.0001766200000000, -0.0020857200000000, 0.0001790900000000 ] - [ 0.0019833100000000, 0.0001998700000000, 0.0008370500000000 ] - [ 0.0018240900000000, -0.0008339000000000, 0.0000568400000000 ] - [ -0.0061399300000000, 0.0004399400000000, -0.0042946600000000 ] - [ -0.0016911900000000, -0.0013538500000000, -0.0001113800000000 ] - [ -0.0030555600000000, -0.0003051300000000, 0.0033402100000000 ] - [ -0.0003394200000000, 0.0022028000000000, 0.0000547400000000 ] - [ -0.0045825200000000, 0.0002691100000000, 0.0000107900000000 ] - [ -0.0050813500000000, 0.0003403200000000, -0.0000000200000000 ] - [ 0.0029773600000000, 0.0047076700000000, -0.0000494900000000 ] - [ 0.0028409600000000, 0.0043619100000000, 0.0000339900000000 ] - [ 0.0022488800000000, -0.0048267100000000, 0.0000375100000000 ] - [ 0.0022924400000000, -0.0046502500000000, -0.0000332100000000 ] - [ 0.0028672900000000, -0.0041150600000000, 0.0000616800000000 ] - [ 0.0028917100000000, -0.0042659900000000, -0.0001316800000000 ] - [ -0.0053720000000000, -0.0003498000000000, 0.0000092300000000 ] - [ -0.0051197300000000, -0.0003206500000000, 0.0000015900000000 ] - [ 0.0023819900000000, 0.0044958400000000, -0.0000705400000000 ] - [ 0.0023648400000000, 0.0046311900000000, 0.0001312000000000 ] - [ 0.0199556300000000, 0.0000101100000000, -0.0001797200000000 ] - [ 0.0000725500000000, 0.0000001200000000, -0.0001843300000000 ] - [ 0.0006818500000000, 0.0000005200000000, 0.0001896300000000 ] - [ 0.0006629600000000, -0.0000003800000000, 0.0001808700000000 ] - [ -0.0002443900000000, 0.0000678500000000, 0.0001837300000000 ] - [ -0.0000451900000000, 0.0000156500000000, 0.0001841700000000 ] - [ -0.0001065600000000, 0.0000329600000000, -0.0001853300000000 ] - [ -0.0001068800000000, 0.0000329900000000, -0.0001854200000000 ] - [ -0.0002629200000000, 0.0000326200000000, 0.0000004600000000 ] - [ -0.0000481800000000, 0.0000057600000000, -0.0000003100000000 ] - [ -0.0001089300000000, 0.0000046600000000, -0.0000009000000000 ] - [ -0.0001213800000000, 0.0000208300000000, 0.0000004700000000 ] - [ -0.0073017000000000, -0.0027265000000000, -0.0000485600000000 ] - [ -0.0067769200000000, -0.0025214200000000, 0.0000031200000000 ] - [ 0.0056730900000000, -0.0043888100000000, 0.0000526600000000 ] - [ 0.0055964000000000, -0.0045221400000000, -0.0000021000000000 ] - [ 0.0012398200000000, 0.0064861300000000, -0.0000034000000000 ] - [ 0.0011704000000000, 0.0070441500000000, 0.0000004300000000 ] - [ -0.0064375800000000, 0.0023410100000000, -0.0000620300000000 ] - [ -0.0066457300000000, 0.0024999900000000, 0.0000022200000000 ] - [ 0.0006484300000000, -0.0070320300000000, 0.0000940900000000 ] - [ 0.0011221200000000, -0.0071651300000000, -0.0000109600000000 ] - [ 0.0056730300000000, 0.0051854000000000, -0.0000295400000000 ] - [ 0.0055508400000000, 0.0046047000000000, 0.0000109000000000 ] - [ -0.0005594800000000, -0.0020186000000000, -0.0000775200000000 ] - [ 0.0005517800000000, -0.0009216800000000, 0.0000081500000000 ] - [ 0.0002600300000000, 0.0008443200000000, -0.0002588200000000 ] - [ 0.0004784700000000, 0.0009740400000000, 0.0001814100000000 ] - [ -0.0012270800000000, 0.0000241100000000, 0.0000178700000000 ] - [ -0.0009408100000000, 0.0000947000000000, -0.0000714600000000 ] - [ -0.0008995300000000, 0.0003666500000000, 0.0000356200000000 ] - [ -0.0010682200000000, 0.0000166000000000, 0.0000114900000000 ] - [ -0.0012504000000000, 0.0016252800000000, 0.0000388000000000 ] - [ 0.0005072700000000, 0.0008777200000000, -0.0000196100000000 ] - [ 0.0003842100000000, -0.0010103900000000, 0.0002456000000000 ] - [ 0.0005852700000000, -0.0009692300000000, -0.0001090200000000 ] - [ -0.0023150800000000, -0.0015092000000000, -0.0012042800000000 ] - [ -0.0008911700000000, -0.0002403100000000, -0.0012321900000000 ] - [ 0.0004777000000000, 0.0010786600000000, -0.0012472900000000 ] - [ 0.0002361000000000, 0.0008876100000000, -0.0012441300000000 ] - [ -0.0011648300000000, 0.0002197500000000, -0.0012810500000000 ] - [ 0.0006550800000000, -0.0006660600000000, -0.0012596500000000 ] - [ 0.0001467400000000, -0.0009536000000000, 0.0012334400000000 ] - [ 0.0002182800000000, -0.0009145400000000, 0.0012238500000000 ] - [ 0.0006400200000000, -0.0006103500000000, 0.0013836900000000 ] - [ 0.0004346500000000, -0.0006462200000000, 0.0010022000000000 ] - [ -0.0008796000000000, -0.0003328900000000, 0.0010911200000000 ] - [ -0.0010825500000000, -0.0002990100000000, 0.0014893600000000 ] - [ 0.0003629800000000, 0.0008921200000000, 0.0012605600000000 ] - [ 0.0001016500000000, 0.0008945000000000, 0.0012406000000000 ] - [ 0.0006665100000000, 0.0007024600000000, -0.0012442100000000 ] - [ 0.0006672100000000, 0.0006826800000000, -0.0012402700000000 ] - [ -0.0008466600000000, 0.0001941200000000, -0.0012718700000000 ] - [ -0.0008530200000000, 0.0001785700000000, -0.0012603500000000 ] - [ -0.0008470200000000, 0.0001221300000000, 0.0012522600000000 ] - [ -0.0008649000000000, 0.0002130800000000, 0.0012661200000000 ] - [ 0.0006771800000000, 0.0006905500000000, 0.0012502000000000 ] - [ 0.0006594500000000, 0.0006775500000000, 0.0012460700000000 ] - [ 0.0001924600000000, -0.0009211700000000, -0.0012191800000000 ] - [ 0.0001936400000000, -0.0009326800000000, -0.0012361600000000 ] - [ -0.0011646600000000, 0.0062911900000000, 0.0000066000000000 ] - [ -0.0007461400000000, 0.0064984900000000, -0.0000007900000000 ] - [ 0.0060198500000000, -0.0032241500000000, -0.0000231400000000 ] - [ 0.0059675700000000, -0.0026763000000000, 0.0000047300000000 ] - [ -0.0050614100000000, -0.0038064200000000, 0.0000156700000000 ] - [ -0.0051732300000000, -0.0038375800000000, -0.0000049800000000 ] - [ 0.0062461100000000, 0.0025235100000000, -0.0000320900000000 ] - [ 0.0060608900000000, 0.0025979400000000, 0.0000037700000000 ] - [ -0.0006074100000000, -0.0057501700000000, 0.0000292200000000 ] - [ -0.0007200700000000, -0.0064046800000000, 0.0000019200000000 ] - [ -0.0057438800000000, 0.0040143500000000, 0.0000014300000000 ] - [ -0.0052627700000000, 0.0037869100000000, -0.0000070700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0027994300000000, -0.0080345600000000, 0.0037264100000000 ] - [ -0.0006312000000000, -0.0061580800000000, -0.0002740400000000 ] - [ -0.0083578500000000, 0.0015929100000000, 0.0037264100000000 ] - [ -0.0050174500000000, 0.0036256700000000, -0.0002740400000000 ] - [ 0.0055584200000000, 0.0064416500000000, 0.0037264100000000 ] - [ 0.0056486500000000, 0.0025324100000000, -0.0002740400000000 ] - [ -0.0049052600000000, -0.0036045300000000, 0.0001064000000000 ] - [ -0.0049211100000000, -0.0036794100000000, -0.0001013400000000 ] - [ -0.0006689800000000, 0.0060503500000000, 0.0001064000000000 ] - [ -0.0007259100000000, 0.0061015100000000, -0.0001013400000000 ] - [ 0.0055742500000000, -0.0024458200000000, 0.0001064000000000 ] - [ 0.0056470200000000, -0.0024221000000000, -0.0001013400000000 ] - [ -0.0019922800000000, 0.0012836500000000, 0.0001940000000000 ] - [ -0.0016799300000000, 0.0013007000000000, -0.0002319100000000 ] - [ 0.0021078200000000, 0.0010835400000000, 0.0001940000000000 ] - [ 0.0019664100000000, 0.0008045100000000, -0.0002319100000000 ] - [ -0.0001155400000000, -0.0023671900000000, 0.0001940000000000 ] - [ -0.0002864800000000, -0.0021052100000000, -0.0002319100000000 ] - [ 0.0012848300000000, 0.0032558000000000, 0.0038643000000000 ] - [ 0.0019635100000000, -0.0007019500000000, -0.0002722200000000 ] - [ 0.0021771900000000, -0.0027405900000000, 0.0038643000000000 ] - [ -0.0015896600000000, -0.0013494700000000, -0.0002722200000000 ] - [ -0.0034620200000000, -0.0005152100000000, 0.0038643000000000 ] - [ -0.0003738500000000, 0.0020514200000000, -0.0002722200000000 ] - [ -0.0053007500000000, 0.0003000900000000, 0.0001094200000000 ] - [ -0.0051337400000000, 0.0003201700000000, -0.0000946400000000 ] - [ 0.0029102600000000, 0.0044405400000000, 0.0001094200000000 ] - [ 0.0028441400000000, 0.0042858700000000, -0.0000946400000000 ] - [ 0.0023904900000000, -0.0047406300000000, 0.0001094200000000 ] - [ 0.0022896000000000, -0.0046060300000000, -0.0000946400000000 ] - [ 0.0026344500000000, -0.0044491400000000, 0.0001808600000000 ] - [ 0.0028768300000000, -0.0042712900000000, -0.0002167000000000 ] - [ -0.0051702900000000, -0.0000569300000000, 0.0001808600000000 ] - [ -0.0051374600000000, -0.0003557700000000, -0.0002167000000000 ] - [ 0.0025358400000000, 0.0045060700000000, 0.0001808600000000 ] - [ 0.0022606300000000, 0.0046270600000000, -0.0002167000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0254471300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000107100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032038900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030650900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000427100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003073200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001306700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001308200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002426700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001249800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000579800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000633700000000 ] - [ -0.0063069800000000, -0.0023235700000000, -0.0000384000000000 ] - [ -0.0067487400000000, -0.0025399200000000, 0.0000255100000000 ] - [ 0.0051657600000000, -0.0043002200000000, -0.0000384000000000 ] - [ 0.0055740000000000, -0.0045746200000000, 0.0000255100000000 ] - [ 0.0011412200000000, 0.0066237900000000, -0.0000384000000000 ] - [ 0.0011747400000000, 0.0071145400000000, 0.0000255100000000 ] - [ -0.0062118300000000, 0.0026412900000000, -0.0000366000000000 ] - [ -0.0067367800000000, 0.0025149000000000, 0.0000305200000000 ] - [ 0.0008184900000000, -0.0067002500000000, -0.0000366000000000 ] - [ 0.0011904200000000, -0.0070916700000000, 0.0000305200000000 ] - [ 0.0053933400000000, 0.0040589600000000, -0.0000366000000000 ] - [ 0.0055463600000000, 0.0045767700000000, 0.0000305200000000 ] - [ 0.0006727900000000, -0.0008919900000000, -0.0007754600000000 ] - [ 0.0005641000000000, -0.0008875100000000, 0.0001303500000000 ] - [ 0.0004937100000000, 0.0009557100000000, 0.0003009600000000 ] - [ 0.0004397300000000, 0.0010205600000000, 0.0001025900000000 ] - [ -0.0010745200000000, -0.0000502800000000, 0.0003009600000000 ] - [ -0.0011037000000000, -0.0001294600000000, 0.0001025900000000 ] - [ -0.0011088800000000, -0.0001366600000000, -0.0007754600000000 ] - [ -0.0010506600000000, -0.0000447700000000, 0.0001303500000000 ] - [ 0.0004360900000000, 0.0010286400000000, -0.0007754600000000 ] - [ 0.0004865600000000, 0.0009322800000000, 0.0001303500000000 ] - [ 0.0005808100000000, -0.0009054200000000, 0.0003009600000000 ] - [ 0.0006639700000000, -0.0008911000000000, 0.0001025900000000 ] - [ -0.0007489400000000, -0.0001748300000000, -0.0020376000000000 ] - [ -0.0008692600000000, -0.0002123600000000, -0.0011145400000000 ] - [ 0.0002230600000000, 0.0007360100000000, -0.0020376000000000 ] - [ 0.0002507200000000, 0.0008589800000000, -0.0011145400000000 ] - [ 0.0005258800000000, -0.0005611800000000, -0.0020376000000000 ] - [ 0.0006185400000000, -0.0006466300000000, -0.0011145400000000 ] - [ 0.0002220800000000, -0.0009194200000000, 0.0010599600000000 ] - [ 0.0002519200000000, -0.0008840900000000, 0.0013504200000000 ] - [ 0.0005332900000000, -0.0006174900000000, 0.0013579400000000 ] - [ 0.0006154900000000, -0.0006555200000000, 0.0015202100000000 ] - [ -0.0008014100000000, -0.0001531000000000, 0.0013579400000000 ] - [ -0.0008754400000000, -0.0002052700000000, 0.0015202100000000 ] - [ 0.0002681200000000, 0.0007705900000000, 0.0013579400000000 ] - [ 0.0002599600000000, 0.0008607900000000, 0.0015202100000000 ] - [ 0.0006583100000000, 0.0006637800000000, -0.0012085900000000 ] - [ 0.0006702100000000, 0.0006485900000000, -0.0012045100000000 ] - [ -0.0009040100000000, 0.0002382200000000, -0.0012085900000000 ] - [ -0.0008968000000000, 0.0002561300000000, -0.0012045100000000 ] - [ -0.0009072800000000, 0.0002673900000000, 0.0010599600000000 ] - [ -0.0008916000000000, 0.0002238800000000, 0.0013504200000000 ] - [ 0.0006852000000000, 0.0006520300000000, 0.0010599600000000 ] - [ 0.0006396900000000, 0.0006602100000000, 0.0013504200000000 ] - [ 0.0002457000000000, -0.0009020000000000, -0.0012085900000000 ] - [ 0.0002265900000000, -0.0009047200000000, -0.0012045100000000 ] - [ -0.0003553700000000, 0.0066401500000000, -0.0000480400000000 ] - [ -0.0007396800000000, 0.0064798000000000, 0.0000174400000000 ] - [ 0.0059282200000000, -0.0030123200000000, -0.0000480400000000 ] - [ 0.0059815100000000, -0.0025993200000000, 0.0000174400000000 ] - [ -0.0055728500000000, -0.0036278300000000, -0.0000480400000000 ] - [ -0.0052418300000000, -0.0038804800000000, 0.0000174400000000 ] - [ 0.0064463300000000, 0.0027490400000000, -0.0000616700000000 ] - [ 0.0059478900000000, 0.0025956500000000, 0.0000258400000000 ] - [ -0.0008424300000000, -0.0069572100000000, -0.0000616700000000 ] - [ -0.0007260500000000, -0.0064488500000000, 0.0000258400000000 ] - [ -0.0056039000000000, 0.0042081700000000, -0.0000616700000000 ] - [ -0.0052218500000000, 0.0038532000000000, 0.0000258400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0041774700000000, -0.0042339400000000, -0.0036502600000000 ] - [ -0.0008521900000000, -0.0060476400000000, 0.0002746800000000 ] - [ -0.0015779600000000, 0.0057347700000000, -0.0036502600000000 ] - [ -0.0048113100000000, 0.0037618400000000, 0.0002746800000000 ] - [ 0.0057554300000000, -0.0015008300000000, -0.0036502600000000 ] - [ 0.0056635100000000, 0.0022858000000000, 0.0002746800000000 ] - [ -0.0049244800000000, -0.0037814900000000, -0.0001054200000000 ] - [ -0.0049089600000000, -0.0037075400000000, 0.0001010400000000 ] - [ -0.0008126200000000, 0.0061554700000000, -0.0001054200000000 ] - [ -0.0007563400000000, 0.0061050500000000, 0.0001010400000000 ] - [ 0.0057371000000000, -0.0023739800000000, -0.0001054200000000 ] - [ 0.0056653000000000, -0.0023975200000000, 0.0001010400000000 ] - [ -0.0014126100000000, 0.0012996000000000, -0.0001947800000000 ] - [ -0.0017241300000000, 0.0012831300000000, 0.0002306500000000 ] - [ 0.0018317900000000, 0.0005735500000000, -0.0001947800000000 ] - [ 0.0019732800000000, 0.0008515700000000, 0.0002306500000000 ] - [ -0.0004191800000000, -0.0018731500000000, -0.0001947800000000 ] - [ -0.0002491600000000, -0.0021347000000000, 0.0002306500000000 ] - [ 0.0026759600000000, -0.0050375300000000, -0.0039451700000000 ] - [ 0.0019759200000000, -0.0009526900000000, 0.0002713500000000 ] - [ -0.0057006000000000, 0.0002013200000000, -0.0039451700000000 ] - [ -0.0018130100000000, -0.0012348500000000, 0.0002713500000000 ] - [ 0.0030246500000000, 0.0048362100000000, -0.0039451700000000 ] - [ -0.0001629100000000, 0.0021875400000000, 0.0002713500000000 ] - [ -0.0049891300000000, 0.0003757100000000, -0.0001101100000000 ] - [ -0.0051555200000000, 0.0003550800000000, 0.0000950000000000 ] - [ 0.0028199400000000, 0.0041328600000000, -0.0001101100000000 ] - [ 0.0028852700000000, 0.0042872700000000, 0.0000950000000000 ] - [ 0.0021691900000000, -0.0045085700000000, -0.0001101100000000 ] - [ 0.0022702500000000, -0.0046423500000000, 0.0000950000000000 ] - [ 0.0030957700000000, -0.0041230800000000, -0.0001799300000000 ] - [ 0.0028530100000000, -0.0043020000000000, 0.0002179800000000 ] - [ -0.0051185800000000, -0.0006194700000000, -0.0001799300000000 ] - [ -0.0051521500000000, -0.0003197800000000, 0.0002179800000000 ] - [ 0.0020228100000000, 0.0047425500000000, -0.0001799300000000 ] - [ 0.0022991400000000, 0.0046217800000000, 0.0002179800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0250937900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003785300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028787300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026582500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004095000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000599600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002369100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002370900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002431300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001248500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000578700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000629500000000 ] - [ -0.0071442100000000, -0.0027573000000000, 0.0000384800000000 ] - [ -0.0067027600000000, -0.0025412300000000, -0.0000246200000000 ] - [ 0.0059600000000000, -0.0048084200000000, 0.0000384800000000 ] - [ 0.0055521500000000, -0.0045341400000000, -0.0000246200000000 ] - [ 0.0011842100000000, 0.0075657200000000, 0.0000384800000000 ] - [ 0.0011506100000000, 0.0070753700000000, -0.0000246200000000 ] - [ -0.0072397000000000, 0.0024400000000000, 0.0000390800000000 ] - [ -0.0067131000000000, 0.0025660100000000, -0.0000294300000000 ] - [ 0.0015067400000000, -0.0074897700000000, 0.0000390800000000 ] - [ 0.0011343200000000, -0.0070967200000000, -0.0000294300000000 ] - [ 0.0057329600000000, 0.0050497600000000, 0.0000390800000000 ] - [ 0.0055787800000000, 0.0045307100000000, -0.0000294300000000 ] - [ 0.0003753500000000, -0.0009383800000000, 0.0007768800000000 ] - [ 0.0004902000000000, -0.0009382800000000, -0.0001300500000000 ] - [ 0.0005589500000000, 0.0008704700000000, -0.0002975000000000 ] - [ 0.0006143600000000, 0.0008051700000000, -0.0001028900000000 ] - [ -0.0010333200000000, 0.0000488300000000, -0.0002975000000000 ] - [ -0.0010044700000000, 0.0001294700000000, -0.0001028900000000 ] - [ -0.0010003400000000, 0.0001441300000000, 0.0007768800000000 ] - [ -0.0010576700000000, 0.0000446200000000, -0.0001300500000000 ] - [ 0.0006249900000000, 0.0007942600000000, 0.0007768800000000 ] - [ 0.0005674800000000, 0.0008936700000000, -0.0001300500000000 ] - [ 0.0004743800000000, -0.0009193000000000, -0.0002975000000000 ] - [ 0.0003901100000000, -0.0009346300000000, -0.0001028900000000 ] - [ -0.0010397600000000, -0.0002981600000000, -0.0004540000000000 ] - [ -0.0009260500000000, -0.0002653900000000, -0.0013754600000000 ] - [ 0.0002616600000000, 0.0010495400000000, -0.0004540000000000 ] - [ 0.0002331900000000, 0.0009346800000000, -0.0013754600000000 ] - [ 0.0007781000000000, -0.0007513800000000, -0.0004540000000000 ] - [ 0.0006928600000000, -0.0006692900000000, -0.0013754600000000 ] - [ 0.0002621700000000, -0.0008740600000000, 0.0014295900000000 ] - [ 0.0002322600000000, -0.0009094200000000, 0.0011392700000000 ] - [ 0.0007778500000000, -0.0006984800000000, 0.0011321200000000 ] - [ 0.0006962000000000, -0.0006628200000000, 0.0009664900000000 ] - [ -0.0009938300000000, -0.0003244000000000, 0.0011321200000000 ] - [ -0.0009221200000000, -0.0002715200000000, 0.0009664900000000 ] - [ 0.0002159800000000, 0.0010228800000000, 0.0011321200000000 ] - [ 0.0002259200000000, 0.0009343400000000, 0.0009664900000000 ] - [ 0.0006529800000000, 0.0006521400000000, -0.0012808100000000 ] - [ 0.0006409200000000, 0.0006673300000000, -0.0012854700000000 ] - [ -0.0008912600000000, 0.0002394300000000, -0.0012808100000000 ] - [ -0.0008983900000000, 0.0002213800000000, -0.0012854700000000 ] - [ -0.0008880500000000, 0.0002099900000000, 0.0014295900000000 ] - [ -0.0009037100000000, 0.0002535600000000, 0.0011392700000000 ] - [ 0.0006258800000000, 0.0006640800000000, 0.0014295900000000 ] - [ 0.0006714500000000, 0.0006558500000000, 0.0011392700000000 ] - [ 0.0002382800000000, -0.0008915700000000, -0.0012808100000000 ] - [ 0.0002574700000000, -0.0008887200000000, -0.0012854700000000 ] - [ -0.0010757000000000, 0.0063029700000000, 0.0000478400000000 ] - [ -0.0006926400000000, 0.0064637600000000, -0.0000182400000000 ] - [ 0.0059963900000000, -0.0022199000000000, 0.0000478400000000 ] - [ 0.0059441000000000, -0.0026320300000000, -0.0000182400000000 ] - [ -0.0049206800000000, -0.0040830700000000, 0.0000478400000000 ] - [ -0.0052514600000000, -0.0038317200000000, -0.0000182400000000 ] - [ 0.0054784200000000, 0.0024814900000000, 0.0000600900000000 ] - [ 0.0059771200000000, 0.0026356400000000, -0.0000268000000000 ] - [ -0.0005901800000000, -0.0059852000000000, 0.0000600900000000 ] - [ -0.0007060300000000, -0.0064941600000000, -0.0000268000000000 ] - [ -0.0048882400000000, 0.0035037100000000, 0.0000600900000000 ] - [ -0.0052710900000000, 0.0038585200000000, -0.0000268000000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007633500000000, -0.0059461100000000, 0.0001168100000000 ] - [ -0.0007831600000000, -0.0060723800000000, -0.0001190300000000 ] - [ -0.0050482800000000, 0.0035499100000000, -0.0000874600000000 ] - [ -0.0050203200000000, 0.0036891600000000, 0.0001635100000000 ] - [ 0.0058394400000000, 0.0023318100000000, -0.0000300300000000 ] - [ 0.0056129000000000, 0.0023787400000000, -0.0000451900000000 ] - [ -0.0050482800000000, -0.0035499100000000, 0.0000874600000000 ] - [ -0.0050203200000000, -0.0036891600000000, -0.0001635100000000 ] - [ -0.0007633500000000, 0.0059461100000000, -0.0001168100000000 ] - [ -0.0007831600000000, 0.0060723800000000, 0.0001190300000000 ] - [ 0.0058394400000000, -0.0023318100000000, 0.0000300300000000 ] - [ 0.0056129000000000, -0.0023787400000000, 0.0000451900000000 ] - [ -0.0018267000000000, 0.0016621200000000, -0.0000144000000000 ] - [ -0.0017026400000000, 0.0013473000000000, 0.0000292500000000 ] - [ 0.0013661600000000, 0.0007636700000000, -0.0000474300000000 ] - [ 0.0019000700000000, 0.0008245000000000, -0.0000022500000000 ] - [ -0.0002509900000000, -0.0023883500000000, 0.0000611000000000 ] - [ -0.0002465600000000, -0.0021594100000000, -0.0000264900000000 ] - [ 0.0013661600000000, -0.0007636700000000, 0.0000474300000000 ] - [ 0.0019000700000000, -0.0008245000000000, 0.0000022500000000 ] - [ -0.0018267000000000, -0.0016621200000000, 0.0000144000000000 ] - [ -0.0017026400000000, -0.0013473000000000, -0.0000292500000000 ] - [ -0.0002509900000000, 0.0023883500000000, -0.0000611000000000 ] - [ -0.0002465600000000, 0.0021594100000000, 0.0000264900000000 ] - [ -0.0050719200000000, -0.0007369100000000, -0.0008542100000000 ] - [ -0.0049911800000000, 0.0003727000000000, -0.0000690500000000 ] - [ 0.0072881900000000, 0.0025449900000000, 0.0041716700000000 ] - [ 0.0028827400000000, 0.0043727400000000, 0.0001282400000000 ] - [ 0.0050106800000000, -0.0023371000000000, -0.0032034400000000 ] - [ 0.0023130000000000, -0.0046877700000000, -0.0000594300000000 ] - [ 0.0072881900000000, -0.0025449900000000, -0.0041716700000000 ] - [ 0.0028827400000000, -0.0043727400000000, -0.0001282400000000 ] - [ -0.0050719200000000, 0.0007369100000000, 0.0008542100000000 ] - [ -0.0049911800000000, -0.0003727000000000, 0.0000690500000000 ] - [ 0.0050106800000000, 0.0023371000000000, 0.0032034400000000 ] - [ 0.0023130000000000, 0.0046877700000000, 0.0000594300000000 ] - [ 0.0002324200000000, 0.0000359200000000, -0.0001837800000000 ] - [ 0.0000176400000000, 0.0000068700000000, -0.0001834400000000 ] - [ 0.0000775200000000, 0.0000079800000000, 0.0001833900000000 ] - [ 0.0000904100000000, 0.0000235300000000, 0.0001838600000000 ] - [ 0.0002324200000000, -0.0000359200000000, 0.0001837800000000 ] - [ 0.0000176400000000, -0.0000068700000000, 0.0001834400000000 ] - [ 0.0000775200000000, -0.0000079800000000, -0.0001833900000000 ] - [ 0.0000904100000000, -0.0000235300000000, -0.0001838600000000 ] - [ -0.0208800600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001084800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006799900000000, -0.0000000900000000, 0.0000042300000000 ] - [ -0.0006799900000000, 0.0000000900000000, -0.0000042300000000 ] - [ -0.0067304300000000, -0.0018704900000000, -0.0000020300000000 ] - [ -0.0067212100000000, -0.0024800100000000, -0.0000084600000000 ] - [ 0.0061757600000000, -0.0044192600000000, 0.0000400200000000 ] - [ 0.0055909100000000, -0.0045962600000000, 0.0000014200000000 ] - [ 0.0010084600000000, 0.0069565600000000, -0.0000400500000000 ] - [ 0.0010928700000000, 0.0070815200000000, 0.0000070400000000 ] - [ -0.0067304300000000, 0.0018704900000000, 0.0000020300000000 ] - [ -0.0067212100000000, 0.0024800100000000, 0.0000084600000000 ] - [ 0.0010084600000000, -0.0069565600000000, 0.0000400500000000 ] - [ 0.0010928700000000, -0.0070815200000000, -0.0000070400000000 ] - [ 0.0061757600000000, 0.0044192600000000, -0.0000400200000000 ] - [ 0.0055909100000000, 0.0045962600000000, -0.0000014200000000 ] - [ 0.0004999200000000, -0.0009971600000000, 0.0000047500000000 ] - [ 0.0005183200000000, -0.0009282700000000, 0.0000077100000000 ] - [ 0.0005055900000000, 0.0009323200000000, 0.0000188200000000 ] - [ 0.0005112700000000, 0.0009752000000000, 0.0000072000000000 ] - [ -0.0010000800000000, -0.0000162600000000, -0.0000123000000000 ] - [ -0.0010000800000000, 0.0000162600000000, 0.0000123000000000 ] - [ -0.0009353000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010347900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004999200000000, 0.0009971600000000, -0.0000047500000000 ] - [ 0.0005183200000000, 0.0009282700000000, -0.0000077100000000 ] - [ 0.0005112700000000, -0.0009752000000000, -0.0000072000000000 ] - [ 0.0005055900000000, -0.0009323200000000, -0.0000188200000000 ] - [ 0.0008321500000000, 0.0007943100000000, -0.0011851000000000 ] - [ -0.0008645800000000, -0.0002569500000000, -0.0012627700000000 ] - [ 0.0000092500000000, 0.0011119500000000, -0.0011993100000000 ] - [ 0.0002552300000000, 0.0009142500000000, -0.0012336200000000 ] - [ 0.0020781100000000, -0.0017094400000000, -0.0013520000000000 ] - [ 0.0006459200000000, -0.0006744000000000, -0.0012377400000000 ] - [ 0.0000092500000000, -0.0011119500000000, 0.0011993100000000 ] - [ 0.0002552300000000, -0.0009142500000000, 0.0012336200000000 ] - [ 0.0007939600000000, -0.0007516600000000, 0.0014874000000000 ] - [ 0.0006302600000000, -0.0007220300000000, 0.0011141300000000 ] - [ -0.0006619600000000, -0.0002765100000000, 0.0009824500000000 ] - [ -0.0008430600000000, -0.0001362300000000, 0.0014566800000000 ] - [ 0.0003768200000000, 0.0009124300000000, 0.0012687800000000 ] - [ 0.0001117300000000, 0.0009833100000000, 0.0011640400000000 ] - [ 0.0007939600000000, 0.0007516600000000, -0.0014874000000000 ] - [ 0.0006302600000000, 0.0007220300000000, -0.0011141300000000 ] - [ -0.0006619600000000, 0.0002765100000000, -0.0009824500000000 ] - [ -0.0008430600000000, 0.0001362300000000, -0.0014566800000000 ] - [ 0.0008321500000000, -0.0007943100000000, 0.0011851000000000 ] - [ -0.0008645800000000, 0.0002569500000000, 0.0012627700000000 ] - [ 0.0020781100000000, 0.0017094400000000, 0.0013520000000000 ] - [ 0.0006459200000000, 0.0006744000000000, 0.0012377400000000 ] - [ 0.0003768200000000, -0.0009124300000000, -0.0012687800000000 ] - [ 0.0001117300000000, -0.0009833100000000, -0.0011640400000000 ] - [ -0.0008762600000000, 0.0062633900000000, -0.0000630700000000 ] - [ -0.0007493500000000, 0.0064262000000000, 0.0000038200000000 ] - [ 0.0065411300000000, -0.0025135200000000, 0.0000922600000000 ] - [ 0.0060362800000000, -0.0026591500000000, -0.0000091900000000 ] - [ -0.0053067800000000, -0.0032673800000000, -0.0000282200000000 ] - [ -0.0052270100000000, -0.0038080200000000, 0.0000051300000000 ] - [ 0.0065411300000000, 0.0025135200000000, -0.0000922600000000 ] - [ 0.0060362800000000, 0.0026591500000000, 0.0000091900000000 ] - [ -0.0008762600000000, -0.0062633900000000, 0.0000630700000000 ] - [ -0.0007493500000000, -0.0064262000000000, -0.0000038200000000 ] - [ -0.0053067800000000, 0.0032673800000000, 0.0000282200000000 ] - [ -0.0052270100000000, 0.0038080200000000, -0.0000051300000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007089000000000, -0.0062736800000000, -0.0001179600000000 ] - [ -0.0006897600000000, -0.0061448100000000, 0.0001186600000000 ] - [ -0.0048027300000000, 0.0038432800000000, 0.0000873400000000 ] - [ -0.0048300400000000, 0.0037035600000000, -0.0001628600000000 ] - [ 0.0054482800000000, 0.0024896200000000, 0.0000298600000000 ] - [ 0.0056755700000000, 0.0024416800000000, 0.0000441100000000 ] - [ -0.0048027300000000, -0.0038432800000000, -0.0000873400000000 ] - [ -0.0048300400000000, -0.0037035600000000, 0.0001628600000000 ] - [ -0.0007089000000000, 0.0062736800000000, 0.0001179600000000 ] - [ -0.0006897600000000, 0.0061448100000000, -0.0001186600000000 ] - [ 0.0054482800000000, -0.0024896200000000, -0.0000298600000000 ] - [ 0.0056755700000000, -0.0024416800000000, -0.0000441100000000 ] - [ -0.0015890800000000, 0.0009267300000000, 0.0000139600000000 ] - [ -0.0017117800000000, 0.0012393000000000, -0.0000288100000000 ] - [ 0.0025492500000000, 0.0009051500000000, 0.0000475400000000 ] - [ 0.0020146800000000, 0.0008444100000000, 0.0000029100000000 ] - [ -0.0002796300000000, -0.0018633700000000, -0.0000620800000000 ] - [ -0.0002845800000000, -0.0020927700000000, 0.0000265500000000 ] - [ 0.0025492500000000, -0.0009051500000000, -0.0000475400000000 ] - [ 0.0020146800000000, -0.0008444100000000, -0.0000029100000000 ] - [ -0.0015890800000000, -0.0009267300000000, -0.0000139600000000 ] - [ -0.0017117800000000, -0.0012393000000000, 0.0000288100000000 ] - [ -0.0002796300000000, 0.0018633700000000, 0.0000620800000000 ] - [ -0.0002845800000000, 0.0020927700000000, -0.0000265500000000 ] - [ -0.0052225100000000, 0.0014111900000000, 0.0008413700000000 ] - [ -0.0053138900000000, 0.0003165200000000, 0.0000689900000000 ] - [ -0.0014357600000000, 0.0059394400000000, -0.0040241600000000 ] - [ 0.0028413700000000, 0.0041766500000000, -0.0001288600000000 ] - [ -0.0005207900000000, -0.0069749700000000, 0.0032958300000000 ] - [ 0.0022367300000000, -0.0045549200000000, 0.0000595900000000 ] - [ -0.0014357600000000, -0.0059394400000000, 0.0040241600000000 ] - [ 0.0028413700000000, -0.0041766500000000, 0.0001288600000000 ] - [ -0.0052225100000000, -0.0014111900000000, -0.0008413700000000 ] - [ -0.0053138900000000, -0.0003165200000000, -0.0000689900000000 ] - [ -0.0005207900000000, 0.0069749700000000, -0.0032958300000000 ] - [ 0.0022367300000000, 0.0045549200000000, -0.0000595900000000 ] - [ -0.0002923500000000, -0.0000346000000000, -0.0001853400000000 ] - [ -0.0000774600000000, -0.0000066100000000, -0.0001852600000000 ] - [ -0.0001368300000000, -0.0000077800000000, 0.0001854100000000 ] - [ -0.0001500600000000, -0.0000235600000000, 0.0001864700000000 ] - [ -0.0002923500000000, 0.0000346000000000, 0.0001853400000000 ] - [ -0.0000774600000000, 0.0000066100000000, 0.0001852600000000 ] - [ -0.0001368300000000, 0.0000077800000000, -0.0001854100000000 ] - [ -0.0001500600000000, 0.0000235600000000, -0.0001864700000000 ] - [ 0.0206424300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000466900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006172900000000, 0.0000000900000000, 0.0000040700000000 ] - [ 0.0006172900000000, -0.0000000900000000, -0.0000040700000000 ] - [ -0.0066964600000000, -0.0032109700000000, 0.0000004300000000 ] - [ -0.0067056400000000, -0.0026041500000000, 0.0000076000000000 ] - [ 0.0049554200000000, -0.0046974500000000, -0.0000425800000000 ] - [ 0.0055474400000000, -0.0045200700000000, -0.0000008400000000 ] - [ 0.0013324500000000, 0.0072416300000000, 0.0000400800000000 ] - [ 0.0012499700000000, 0.0071160700000000, -0.0000067900000000 ] - [ -0.0066964600000000, 0.0032109700000000, -0.0000004300000000 ] - [ -0.0067056400000000, 0.0026041500000000, -0.0000076000000000 ] - [ 0.0013324500000000, -0.0072416300000000, -0.0000400800000000 ] - [ 0.0012499700000000, -0.0071160700000000, 0.0000067900000000 ] - [ 0.0049554200000000, 0.0046974500000000, 0.0000425800000000 ] - [ 0.0055474400000000, 0.0045200700000000, 0.0000008400000000 ] - [ 0.0005781800000000, -0.0008255200000000, -0.0000078100000000 ] - [ 0.0005597700000000, -0.0008939200000000, -0.0000109600000000 ] - [ 0.0005725100000000, 0.0008893100000000, -0.0000220200000000 ] - [ 0.0005668400000000, 0.0008469000000000, -0.0000098200000000 ] - [ -0.0010918300000000, 0.0000165800000000, 0.0000114900000000 ] - [ -0.0010918300000000, -0.0000165800000000, -0.0000114900000000 ] - [ -0.0011587400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010573100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005781800000000, 0.0008255200000000, 0.0000078100000000 ] - [ 0.0005597700000000, 0.0008939200000000, 0.0000109600000000 ] - [ 0.0005668400000000, -0.0008469000000000, 0.0000098200000000 ] - [ 0.0005725100000000, -0.0008893100000000, 0.0000220200000000 ] - [ -0.0025684500000000, -0.0012408900000000, -0.0013095500000000 ] - [ -0.0009126000000000, -0.0002131400000000, -0.0012295900000000 ] - [ 0.0004880700000000, 0.0006874400000000, -0.0012917300000000 ] - [ 0.0002414400000000, 0.0008781600000000, -0.0012558900000000 ] - [ -0.0007731800000000, 0.0004156700000000, -0.0011347500000000 ] - [ 0.0006887800000000, -0.0006455200000000, -0.0012485900000000 ] - [ 0.0004880700000000, -0.0006874400000000, 0.0012917300000000 ] - [ 0.0002414400000000, -0.0008781600000000, 0.0012558900000000 ] - [ 0.0005419500000000, -0.0005648700000000, 0.0010017800000000 ] - [ 0.0007054900000000, -0.0005972600000000, 0.0013727700000000 ] - [ -0.0011127400000000, -0.0001961800000000, 0.0015140000000000 ] - [ -0.0009341500000000, -0.0003339100000000, 0.0010362900000000 ] - [ 0.0001193100000000, 0.0008800500000000, 0.0012224800000000 ] - [ 0.0003848600000000, 0.0008089100000000, 0.0013253900000000 ] - [ 0.0005419500000000, 0.0005648700000000, -0.0010017800000000 ] - [ 0.0007054900000000, 0.0005972600000000, -0.0013727700000000 ] - [ -0.0011127400000000, 0.0001961800000000, -0.0015140000000000 ] - [ -0.0009341500000000, 0.0003339100000000, -0.0010362900000000 ] - [ -0.0025684500000000, 0.0012408900000000, 0.0013095500000000 ] - [ -0.0009126000000000, 0.0002131400000000, 0.0012295900000000 ] - [ -0.0007731800000000, -0.0004156700000000, 0.0011347500000000 ] - [ 0.0006887800000000, 0.0006455200000000, 0.0012485900000000 ] - [ 0.0001193100000000, -0.0008800500000000, -0.0012224800000000 ] - [ 0.0003848600000000, -0.0008089100000000, -0.0013253900000000 ] - [ -0.0005381600000000, 0.0066804800000000, 0.0000613400000000 ] - [ -0.0006691400000000, 0.0065176500000000, -0.0000049000000000 ] - [ 0.0054075200000000, -0.0027146900000000, -0.0000900700000000 ] - [ 0.0059120800000000, -0.0025684900000000, 0.0000095900000000 ] - [ -0.0051720300000000, -0.0044387100000000, 0.0000296600000000 ] - [ -0.0052512500000000, -0.0038989100000000, -0.0000049300000000 ] - [ 0.0054075200000000, 0.0027146900000000, 0.0000900700000000 ] - [ 0.0059120800000000, 0.0025684900000000, -0.0000095900000000 ] - [ -0.0005381600000000, -0.0066804800000000, -0.0000613400000000 ] - [ -0.0006691400000000, -0.0065176500000000, 0.0000049000000000 ] - [ -0.0051720300000000, 0.0044387100000000, -0.0000296600000000 ] - [ -0.0052512500000000, 0.0038989100000000, 0.0000049300000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004289100000000, -0.0061134400000000, 0.0001850800000000 ] - [ -0.0007639000000000, -0.0061027700000000, -0.0002308600000000 ] - [ -0.0050799400000000, 0.0034281600000000, 0.0001850800000000 ] - [ -0.0049032000000000, 0.0037129400000000, -0.0002308600000000 ] - [ 0.0055088500000000, 0.0026852700000000, 0.0001850800000000 ] - [ 0.0056671000000000, 0.0023898300000000, -0.0002308600000000 ] - [ -0.0047543500000000, -0.0039558800000000, 0.0001858500000000 ] - [ -0.0049309000000000, -0.0036721100000000, -0.0002295800000000 ] - [ -0.0010487200000000, 0.0060953300000000, 0.0001858500000000 ] - [ -0.0007146900000000, 0.0061063400000000, -0.0002295800000000 ] - [ 0.0058030700000000, -0.0021394500000000, 0.0001858500000000 ] - [ 0.0056455900000000, -0.0024342300000000, -0.0002295800000000 ] - [ -0.0017443400000000, 0.0013464600000000, 0.0001165800000000 ] - [ -0.0016799000000000, 0.0012818200000000, -0.0001006100000000 ] - [ 0.0020382400000000, 0.0008374100000000, 0.0001165800000000 ] - [ 0.0019500400000000, 0.0008139300000000, -0.0001006100000000 ] - [ -0.0002939000000000, -0.0021838700000000, 0.0001165800000000 ] - [ -0.0002701300000000, -0.0020957500000000, -0.0001006100000000 ] - [ 0.0019039700000000, -0.0008236400000000, 0.0001174900000000 ] - [ 0.0019904600000000, -0.0008466600000000, -0.0001007400000000 ] - [ -0.0016652800000000, -0.0012370700000000, 0.0001174900000000 ] - [ -0.0017284600000000, -0.0013004700000000, -0.0001007400000000 ] - [ -0.0002386900000000, 0.0020607000000000, 0.0001174900000000 ] - [ -0.0002620100000000, 0.0021471200000000, -0.0001007400000000 ] - [ -0.0056365700000000, 0.0044415200000000, 0.0037842100000000 ] - [ -0.0051463600000000, 0.0004595600000000, -0.0002658700000000 ] - [ 0.0066647600000000, 0.0026606500000000, 0.0037842100000000 ] - [ 0.0029711700000000, 0.0042271000000000, -0.0002658700000000 ] - [ -0.0010281800000000, -0.0071021800000000, 0.0037842100000000 ] - [ 0.0021751900000000, -0.0046866500000000, -0.0002658700000000 ] - [ -0.0008146300000000, -0.0058669500000000, 0.0037067800000000 ] - [ 0.0027612900000000, -0.0043446300000000, -0.0002664800000000 ] - [ -0.0046736100000000, 0.0036389700000000, 0.0037067800000000 ] - [ -0.0051432000000000, -0.0002190300000000, -0.0002664800000000 ] - [ 0.0054882400000000, 0.0022279800000000, 0.0037067800000000 ] - [ 0.0023819100000000, 0.0045636600000000, -0.0002664800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004268500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000588800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002414200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002468400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000593000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003083500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001258400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001208100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0251662500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001938800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028628800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029030200000000 ] - [ -0.0067949000000000, -0.0029916600000000, -0.0000327500000000 ] - [ -0.0067072500000000, -0.0025229500000000, 0.0000176900000000 ] - [ 0.0059883000000000, -0.0043887200000000, -0.0000327500000000 ] - [ 0.0055385600000000, -0.0045471700000000, 0.0000176900000000 ] - [ 0.0008066000000000, 0.0073803800000000, -0.0000327500000000 ] - [ 0.0011686900000000, 0.0070701200000000, 0.0000176900000000 ] - [ -0.0066550100000000, 0.0020867100000000, -0.0000322000000000 ] - [ -0.0067440800000000, 0.0025567100000000, 0.0000177900000000 ] - [ 0.0015203600000000, -0.0068067600000000, -0.0000322000000000 ] - [ 0.0011578600000000, -0.0071189000000000, 0.0000177900000000 ] - [ 0.0051346500000000, 0.0047200500000000, -0.0000322000000000 ] - [ 0.0055862100000000, 0.0045621900000000, 0.0000177900000000 ] - [ 0.0005503400000000, -0.0008992900000000, -0.0002097400000000 ] - [ 0.0005199000000000, -0.0009167700000000, 0.0001018200000000 ] - [ 0.0005043500000000, 0.0009005800000000, 0.0000473400000000 ] - [ 0.0005260000000000, 0.0009381600000000, 0.0000475600000000 ] - [ -0.0010321100000000, -0.0000135100000000, 0.0000473400000000 ] - [ -0.0010754700000000, -0.0000135500000000, 0.0000475600000000 ] - [ -0.0010539800000000, -0.0000269700000000, -0.0002097400000000 ] - [ -0.0010539000000000, 0.0000081400000000, 0.0001018200000000 ] - [ 0.0005036300000000, 0.0009262500000000, -0.0002097400000000 ] - [ 0.0005340000000000, 0.0009086400000000, 0.0001018200000000 ] - [ 0.0005277500000000, -0.0008870800000000, 0.0000473400000000 ] - [ 0.0005494700000000, -0.0009246100000000, 0.0000475600000000 ] - [ -0.0008071500000000, -0.0001386200000000, -0.0020395100000000 ] - [ -0.0008666900000000, -0.0002157500000000, -0.0011126000000000 ] - [ 0.0002835300000000, 0.0007683200000000, -0.0020395100000000 ] - [ 0.0002465000000000, 0.0008584500000000, -0.0011126000000000 ] - [ 0.0005236200000000, -0.0006297000000000, -0.0020395100000000 ] - [ 0.0006201900000000, -0.0006427000000000, -0.0011126000000000 ] - [ 0.0002010200000000, -0.0010329100000000, 0.0004484800000000 ] - [ 0.0002378000000000, -0.0009346100000000, 0.0013768000000000 ] - [ 0.0005914600000000, -0.0006660100000000, 0.0015575800000000 ] - [ 0.0004986800000000, -0.0006490300000000, 0.0013693400000000 ] - [ -0.0008725100000000, -0.0001792200000000, 0.0015575800000000 ] - [ -0.0008114200000000, -0.0001073600000000, 0.0013693400000000 ] - [ 0.0002810500000000, 0.0008452300000000, 0.0015575800000000 ] - [ 0.0003127300000000, 0.0007563900000000, 0.0013693400000000 ] - [ 0.0007191000000000, 0.0006471100000000, -0.0009353300000000 ] - [ 0.0008123700000000, 0.0006668400000000, -0.0011199600000000 ] - [ -0.0009199600000000, 0.0002992000000000, -0.0009353300000000 ] - [ -0.0009836800000000, 0.0003701100000000, -0.0011199600000000 ] - [ -0.0009950400000000, 0.0003423700000000, 0.0004484800000000 ] - [ -0.0009283000000000, 0.0002613700000000, 0.0013768000000000 ] - [ 0.0007940200000000, 0.0006905400000000, 0.0004484800000000 ] - [ 0.0006905000000000, 0.0006732500000000, 0.0013768000000000 ] - [ 0.0002008600000000, -0.0009463100000000, -0.0009353300000000 ] - [ 0.0001713100000000, -0.0010369500000000, -0.0011199600000000 ] - [ -0.0011876100000000, 0.0066583500000000, -0.0000302800000000 ] - [ -0.0007067100000000, 0.0064486700000000, 0.0000287000000000 ] - [ 0.0063601000000000, -0.0023006700000000, -0.0000302800000000 ] - [ 0.0059380700000000, -0.0026123100000000, 0.0000287000000000 ] - [ -0.0051724900000000, -0.0043576700000000, -0.0000302800000000 ] - [ -0.0052313600000000, -0.0038363600000000, 0.0000287000000000 ] - [ 0.0055652400000000, 0.0029315100000000, -0.0000309300000000 ] - [ 0.0059876200000000, 0.0026185800000000, 0.0000288500000000 ] - [ -0.0002438600000000, -0.0062853900000000, -0.0000309300000000 ] - [ -0.0007260600000000, -0.0064947200000000, 0.0000288500000000 ] - [ -0.0053213800000000, 0.0033538800000000, -0.0000309300000000 ] - [ -0.0052615600000000, 0.0038761400000000, 0.0000288500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008238100000000, -0.0061367600000000, 0.0000019900000000 ] - [ -0.0008238100000000, -0.0061367600000000, -0.0000019900000000 ] - [ -0.0045959800000000, 0.0038967500000000, 0.0001960600000000 ] - [ -0.0045959800000000, 0.0038967500000000, -0.0001960600000000 ] - [ 0.0055146800000000, 0.0023531300000000, -0.0001203000000000 ] - [ 0.0055146800000000, 0.0023531300000000, 0.0001203000000000 ] - [ -0.0049478100000000, -0.0041527300000000, 0.0000000000000000 ] - [ -0.0048932800000000, -0.0036501300000000, 0.0000000000000000 ] - [ -0.0006493800000000, 0.0058589700000000, 0.0000000000000000 ] - [ -0.0007172100000000, 0.0060687700000000, 0.0000000000000000 ] - [ 0.0165727600000000, -0.0163219000000000, 0.0000000000000000 ] - [ 0.0056384500000000, -0.0024059400000000, 0.0000000000000000 ] - [ -0.0018906900000000, 0.0013926900000000, 0.0002103600000000 ] - [ -0.0018906900000000, 0.0013926900000000, -0.0002103600000000 ] - [ 0.0019995000000000, 0.0008890200000000, 0.0000485900000000 ] - [ 0.0019995000000000, 0.0008890200000000, -0.0000485900000000 ] - [ -0.0000231400000000, -0.0019521400000000, 0.0000055800000000 ] - [ -0.0000231400000000, -0.0019521400000000, -0.0000055800000000 ] - [ 0.0016927700000000, -0.0007041200000000, 0.0000000000000000 ] - [ 0.0019370000000000, -0.0008395500000000, 0.0000000000000000 ] - [ 0.0048687900000000, 0.0020818100000000, 0.0000000000000000 ] - [ -0.0016916200000000, -0.0012694600000000, 0.0000000000000000 ] - [ -0.0009301000000000, 0.0020901300000000, 0.0000000000000000 ] - [ -0.0003102500000000, 0.0021619600000000, 0.0000000000000000 ] - [ -0.0048570300000000, 0.0006898100000000, -0.0005327100000000 ] - [ -0.0048570300000000, 0.0006898100000000, 0.0005327100000000 ] - [ 0.0028454200000000, 0.0043986900000000, -0.0000183000000000 ] - [ 0.0028454200000000, 0.0043986900000000, 0.0000183000000000 ] - [ 0.0022999300000000, -0.0047069200000000, 0.0000305700000000 ] - [ 0.0022999300000000, -0.0047069200000000, -0.0000305700000000 ] - [ 0.0037294900000000, -0.0184766100000000, 0.0000000000000000 ] - [ 0.0028525600000000, -0.0042646800000000, 0.0000000000000000 ] - [ -0.0054812900000000, -0.0008427400000000, 0.0000000000000000 ] - [ -0.0051409600000000, -0.0003545400000000, 0.0000000000000000 ] - [ 0.0023266600000000, 0.0041042100000000, 0.0000000000000000 ] - [ 0.0022448500000000, 0.0045476400000000, 0.0000000000000000 ] - [ 0.0005782400000000, -0.0002376900000000, 0.0002350300000000 ] - [ 0.0000534900000000, -0.0000229100000000, -0.0002068900000000 ] - [ 0.0005782400000000, -0.0002376900000000, -0.0002350300000000 ] - [ 0.0000534900000000, -0.0000229100000000, 0.0002068900000000 ] - [ -0.0002861100000000, -0.0005233100000000, -0.0003308800000000 ] - [ -0.0000760700000000, 0.0000067600000000, 0.0001959900000000 ] - [ -0.0000760700000000, 0.0000067600000000, -0.0001959900000000 ] - [ -0.0002861100000000, -0.0005233100000000, 0.0003308800000000 ] - [ -0.0000196300000000, 0.0002201500000000, -0.0000683300000000 ] - [ -0.0000102100000000, 0.0000543500000000, 0.0000182500000000 ] - [ -0.0000196300000000, 0.0002201500000000, 0.0000683300000000 ] - [ -0.0000102100000000, 0.0000543500000000, -0.0000182500000000 ] - [ -0.0433474000000000, 0.0203053200000000, 0.0000000000000000 ] - [ -0.0067595400000000, -0.0025645900000000, 0.0000000000000000 ] - [ 0.0058488900000000, -0.0045126200000000, 0.0000000000000000 ] - [ 0.0055704000000000, -0.0045152000000000, 0.0000000000000000 ] - [ 0.0014483700000000, 0.0070636400000000, 0.0000000000000000 ] - [ 0.0011755500000000, 0.0070648800000000, 0.0000000000000000 ] - [ -0.0065593800000000, 0.0025039500000000, -0.0000048100000000 ] - [ -0.0065593800000000, 0.0025039500000000, 0.0000048100000000 ] - [ 0.0009288600000000, -0.0072089700000000, 0.0000095100000000 ] - [ 0.0009288600000000, -0.0072089700000000, -0.0000095100000000 ] - [ 0.0055384500000000, 0.0046215900000000, -0.0000104400000000 ] - [ 0.0055384500000000, 0.0046215900000000, 0.0000104400000000 ] - [ 0.0006443100000000, -0.0008779400000000, -0.0000667900000000 ] - [ 0.0005782900000000, -0.0009108200000000, 0.0000447000000000 ] - [ 0.0005185200000000, 0.0039827100000000, -0.0039874600000000 ] - [ 0.0005524700000000, 0.0008688000000000, 0.0000361700000000 ] - [ -0.0010720800000000, 0.0000125500000000, -0.0000277000000000 ] - [ -0.0010481500000000, 0.0000176800000000, -0.0000189900000000 ] - [ -0.0010720800000000, 0.0000125500000000, 0.0000277000000000 ] - [ -0.0010481500000000, 0.0000176800000000, 0.0000189900000000 ] - [ 0.0005185200000000, 0.0039827100000000, 0.0039874600000000 ] - [ 0.0005524700000000, 0.0008688000000000, -0.0000361700000000 ] - [ 0.0006443100000000, -0.0008779400000000, 0.0000667900000000 ] - [ 0.0005782900000000, -0.0009108200000000, -0.0000447000000000 ] - [ 0.0007857200000000, -0.0027571900000000, 0.0021537200000000 ] - [ -0.0009048900000000, -0.0002754900000000, -0.0012611900000000 ] - [ 0.0002964400000000, 0.0010183800000000, -0.0011722600000000 ] - [ 0.0002335200000000, 0.0009161300000000, -0.0012751300000000 ] - [ 0.0007737300000000, -0.0006145500000000, -0.0012617900000000 ] - [ 0.0006289100000000, -0.0006421300000000, -0.0012348700000000 ] - [ 0.0064116400000000, -0.0011225800000000, -0.0067299200000000 ] - [ 0.0002668800000000, -0.0009097600000000, 0.0012935000000000 ] - [ 0.0007737300000000, -0.0006145500000000, 0.0012617900000000 ] - [ 0.0006289100000000, -0.0006421300000000, 0.0012348700000000 ] - [ 0.0007857200000000, -0.0027571900000000, -0.0021537200000000 ] - [ -0.0009048900000000, -0.0002754900000000, 0.0012611900000000 ] - [ 0.0002964400000000, 0.0010183800000000, 0.0011722600000000 ] - [ 0.0002335200000000, 0.0009161300000000, 0.0012751300000000 ] - [ 0.0006545900000000, 0.0006711100000000, -0.0012353900000000 ] - [ 0.0006370800000000, 0.0007185200000000, -0.0012663000000000 ] - [ -0.0008861600000000, 0.0002362200000000, -0.0012448200000000 ] - [ -0.0009205000000000, 0.0003051400000000, -0.0012228100000000 ] - [ -0.0009205000000000, 0.0003051400000000, 0.0012228100000000 ] - [ -0.0008861600000000, 0.0002362200000000, 0.0012448200000000 ] - [ 0.0006370800000000, 0.0007185200000000, 0.0012663000000000 ] - [ 0.0006545900000000, 0.0006711100000000, 0.0012353900000000 ] - [ 0.0002668800000000, -0.0009097600000000, -0.0012935000000000 ] - [ 0.0064116400000000, -0.0011225800000000, 0.0067299200000000 ] - [ -0.0007237800000000, 0.0064496400000000, 0.0000356000000000 ] - [ -0.0007237800000000, 0.0064496400000000, -0.0000356000000000 ] - [ 0.0059332500000000, -0.0026748400000000, -0.0000306000000000 ] - [ 0.0059332500000000, -0.0026748400000000, 0.0000306000000000 ] - [ -0.0052591500000000, -0.0038424900000000, 0.0000049900000000 ] - [ -0.0052591500000000, -0.0038424900000000, -0.0000049900000000 ] - [ 0.0058202300000000, 0.0024746800000000, 0.0000000000000000 ] - [ 0.0059912400000000, 0.0025984800000000, 0.0000000000000000 ] - [ -0.0007216700000000, -0.0048098700000000, 0.0000000000000000 ] - [ -0.0007215300000000, -0.0064511500000000, 0.0000000000000000 ] - [ -0.0036083300000000, 0.0042608700000000, 0.0000000000000000 ] - [ -0.0052319500000000, 0.0038398900000000, 0.0000000000000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006082000000000, -0.0060904500000000, -0.0000025200000000 ] - [ -0.0006082000000000, -0.0060904500000000, 0.0000025200000000 ] - [ -0.0052724600000000, 0.0034531400000000, -0.0001911800000000 ] - [ -0.0052724600000000, 0.0034531400000000, 0.0001911800000000 ] - [ 0.0057893000000000, 0.0025154000000000, 0.0001202100000000 ] - [ 0.0057893000000000, 0.0025154000000000, -0.0001202100000000 ] - [ -0.0049302500000000, -0.0031896500000000, 0.0000000000000000 ] - [ -0.0049810900000000, -0.0037026900000000, 0.0000000000000000 ] - [ -0.0007875900000000, 0.0063659000000000, 0.0000000000000000 ] - [ -0.0007188000000000, 0.0061549900000000, 0.0000000000000000 ] - [ -0.0057743100000000, 0.0120517300000000, 0.0000000000000000 ] - [ 0.0056625800000000, -0.0024648800000000, 0.0000000000000000 ] - [ -0.0015489700000000, 0.0011600500000000, -0.0002119300000000 ] - [ -0.0015489700000000, 0.0011600500000000, 0.0002119300000000 ] - [ 0.0019259000000000, 0.0008147900000000, -0.0000490200000000 ] - [ 0.0019259000000000, 0.0008147900000000, 0.0000490200000000 ] - [ -0.0004682900000000, -0.0022980400000000, -0.0000023400000000 ] - [ -0.0004682900000000, -0.0022980400000000, 0.0000023400000000 ] - [ 0.0022308000000000, -0.0009947300000000, 0.0000000000000000 ] - [ 0.0019942200000000, -0.0008636800000000, 0.0000000000000000 ] - [ -0.0079789300000000, -0.0043896500000000, 0.0000000000000000 ] - [ -0.0017451500000000, -0.0012807300000000, 0.0000000000000000 ] - [ 0.0004328500000000, 0.0021613400000000, 0.0000000000000000 ] - [ -0.0001779000000000, 0.0020890000000000, 0.0000000000000000 ] - [ -0.0054063600000000, 0.0000233300000000, 0.0005412800000000 ] - [ -0.0054063600000000, 0.0000233300000000, -0.0005412800000000 ] - [ 0.0029098800000000, 0.0041285400000000, 0.0000184400000000 ] - [ 0.0029098800000000, 0.0041285400000000, -0.0000184400000000 ] - [ 0.0022115300000000, -0.0045474100000000, -0.0000305400000000 ] - [ 0.0022115300000000, -0.0045474100000000, 0.0000305400000000 ] - [ 0.0018122600000000, 0.0100101600000000, 0.0000000000000000 ] - [ 0.0028994700000000, -0.0042628200000000, 0.0000000000000000 ] - [ -0.0047892000000000, 0.0001217800000000, 0.0000000000000000 ] - [ -0.0051298500000000, -0.0003659700000000, 0.0000000000000000 ] - [ 0.0021691300000000, 0.0051366900000000, 0.0000000000000000 ] - [ 0.0022619200000000, 0.0047012600000000, 0.0000000000000000 ] - [ -0.0005772500000000, 0.0002380200000000, -0.0006066300000000 ] - [ -0.0000531900000000, 0.0000224300000000, -0.0001656700000000 ] - [ -0.0005772500000000, 0.0002380200000000, 0.0006066300000000 ] - [ -0.0000531900000000, 0.0000224300000000, 0.0001656700000000 ] - [ 0.0002842000000000, 0.0005218200000000, 0.0007011100000000 ] - [ 0.0000747900000000, -0.0000069300000000, 0.0001758500000000 ] - [ 0.0000747900000000, -0.0000069300000000, -0.0001758500000000 ] - [ 0.0002842000000000, 0.0005218200000000, -0.0007011100000000 ] - [ 0.0000156600000000, -0.0002292700000000, 0.0000709700000000 ] - [ 0.0000079700000000, -0.0000587200000000, -0.0000188500000000 ] - [ 0.0000156600000000, -0.0002292700000000, -0.0000709700000000 ] - [ 0.0000079700000000, -0.0000587200000000, 0.0000188500000000 ] - [ 0.0306773000000000, -0.0264150200000000, 0.0000000000000000 ] - [ -0.0066936100000000, -0.0025203000000000, 0.0000000000000000 ] - [ 0.0052708800000000, -0.0045982800000000, 0.0000000000000000 ] - [ 0.0055464000000000, -0.0045955300000000, 0.0000000000000000 ] - [ 0.0008986500000000, 0.0071324900000000, 0.0000000000000000 ] - [ 0.0011714100000000, 0.0071337900000000, 0.0000000000000000 ] - [ -0.0068899700000000, 0.0025680200000000, 0.0000045100000000 ] - [ -0.0068899700000000, 0.0025680200000000, -0.0000045100000000 ] - [ 0.0013930600000000, -0.0069827100000000, -0.0000039700000000 ] - [ 0.0013930600000000, -0.0069827100000000, 0.0000039700000000 ] - [ 0.0055847300000000, 0.0045102500000000, 0.0000105000000000 ] - [ 0.0055847300000000, 0.0045102500000000, -0.0000105000000000 ] - [ 0.0004138900000000, -0.0009455800000000, 0.0000657300000000 ] - [ 0.0004790000000000, -0.0009123100000000, -0.0000465200000000 ] - [ 0.0005325900000000, -0.0020987600000000, 0.0039205800000000 ] - [ 0.0005038800000000, 0.0009620200000000, -0.0000363900000000 ] - [ -0.0010363900000000, -0.0000084500000000, 0.0000257600000000 ] - [ -0.0010601400000000, -0.0000130700000000, 0.0000182800000000 ] - [ -0.0010363900000000, -0.0000084500000000, -0.0000257600000000 ] - [ -0.0010601400000000, -0.0000130700000000, -0.0000182800000000 ] - [ 0.0005325900000000, -0.0020987600000000, -0.0039205800000000 ] - [ 0.0005038800000000, 0.0009620200000000, 0.0000363900000000 ] - [ 0.0004138900000000, -0.0009455800000000, -0.0000657300000000 ] - [ 0.0004790000000000, -0.0009123100000000, 0.0000465200000000 ] - [ -0.0025424800000000, 0.0022226600000000, -0.0045634300000000 ] - [ -0.0008891500000000, -0.0001984100000000, -0.0012282200000000 ] - [ 0.0001830600000000, 0.0007741700000000, -0.0013151400000000 ] - [ 0.0002464700000000, 0.0008771500000000, -0.0012122900000000 ] - [ 0.0005307200000000, -0.0007066900000000, -0.0012276200000000 ] - [ 0.0006785000000000, -0.0006801600000000, -0.0012544400000000 ] - [ -0.0061333000000000, -0.0006070900000000, 0.0095016200000000 ] - [ 0.0002198600000000, -0.0008833000000000, 0.0011943100000000 ] - [ 0.0005307200000000, -0.0007066900000000, 0.0012276200000000 ] - [ 0.0006785000000000, -0.0006801600000000, 0.0012544400000000 ] - [ -0.0025424800000000, 0.0022226600000000, 0.0045634300000000 ] - [ -0.0008891500000000, -0.0001984100000000, 0.0012282200000000 ] - [ 0.0001830600000000, 0.0007741700000000, 0.0013151400000000 ] - [ 0.0002464700000000, 0.0008771500000000, 0.0012122900000000 ] - [ 0.0006581700000000, 0.0006411100000000, -0.0012518300000000 ] - [ 0.0006757100000000, 0.0005931300000000, -0.0012215100000000 ] - [ -0.0009122700000000, 0.0002348400000000, -0.0012444400000000 ] - [ -0.0008783400000000, 0.0001659800000000, -0.0012664100000000 ] - [ -0.0008783400000000, 0.0001659800000000, 0.0012664100000000 ] - [ -0.0009122700000000, 0.0002348400000000, 0.0012444400000000 ] - [ 0.0006757100000000, 0.0005931300000000, 0.0012215100000000 ] - [ 0.0006581700000000, 0.0006411100000000, 0.0012518300000000 ] - [ 0.0002198600000000, -0.0008833000000000, -0.0011943100000000 ] - [ -0.0061333000000000, -0.0006070900000000, -0.0095016200000000 ] - [ -0.0007203600000000, 0.0065063800000000, -0.0000351900000000 ] - [ -0.0007203600000000, 0.0065063800000000, 0.0000351900000000 ] - [ 0.0059961700000000, -0.0025557400000000, 0.0000305700000000 ] - [ 0.0059961700000000, -0.0025557400000000, -0.0000305700000000 ] - [ -0.0052353200000000, -0.0038681000000000, -0.0000088200000000 ] - [ -0.0052353200000000, -0.0038681000000000, 0.0000088200000000 ] - [ 0.0061348600000000, 0.0027386900000000, 0.0000000000000000 ] - [ 0.0059522000000000, 0.0026277600000000, 0.0000000000000000 ] - [ -0.0007118400000000, -0.0081260400000000, 0.0000000000000000 ] - [ -0.0007087200000000, -0.0064909200000000, 0.0000000000000000 ] - [ -0.0068899800000000, 0.0034752400000000, 0.0000000000000000 ] - [ -0.0052628700000000, 0.0038760300000000, 0.0000000000000000 ]- atom: 49 displacement: [ -0.0049999999944488, 0.0086602540410494, 0.0000000000000000 ] forces: - [ -0.0006506500000000, -0.0060691300000000, 0.0000026000000000 ] - [ -0.0006506500000000, -0.0060691300000000, -0.0000026000000000 ] - [ -0.0052935800000000, 0.0035746400000000, -0.0002690000000000 ] - [ -0.0052935800000000, 0.0035746400000000, 0.0002690000000000 ] - [ 0.0056795000000000, 0.0023969600000000, -0.0000575300000000 ] - [ 0.0056795000000000, 0.0023969600000000, 0.0000575300000000 ] - [ -0.0045069200000000, -0.0046085200000000, 0.0000000000000000 ] - [ -0.0049100200000000, -0.0037127700000000, 0.0000000000000000 ] - [ -0.0007467100000000, 0.0058832500000000, 0.0000000000000000 ] - [ -0.0007081400000000, 0.0061070400000000, 0.0000000000000000 ] - [ -0.0160656900000000, 0.0200328300000000, 0.0000000000000000 ] - [ 0.0057060500000000, -0.0024251100000000, 0.0000000000000000 ] - [ -0.0015703800000000, 0.0011129900000000, -0.0000777500000000 ] - [ -0.0015703800000000, 0.0011129900000000, 0.0000777500000000 ] - [ 0.0020234400000000, 0.0008215300000000, -0.0000308400000000 ] - [ 0.0020234400000000, 0.0008215300000000, 0.0000308400000000 ] - [ -0.0004087200000000, -0.0018466500000000, 0.0001940500000000 ] - [ -0.0004087200000000, -0.0018466500000000, -0.0001940500000000 ] - [ 0.0025921300000000, -0.0010483900000000, 0.0000000000000000 ] - [ 0.0020182500000000, -0.0008499000000000, 0.0000000000000000 ] - [ 0.0002148500000000, -0.0030093500000000, 0.0000000000000000 ] - [ -0.0017372800000000, -0.0012493000000000, 0.0000000000000000 ] - [ -0.0000026900000000, 0.0020933500000000, 0.0000000000000000 ] - [ -0.0002224900000000, 0.0021080400000000, 0.0000000000000000 ] - [ -0.0052155900000000, 0.0001802100000000, 0.0001938100000000 ] - [ -0.0052155900000000, 0.0001802100000000, -0.0001938100000000 ] - [ 0.0029163600000000, 0.0040181400000000, 0.0003567900000000 ] - [ 0.0029163600000000, 0.0040181400000000, -0.0003567900000000 ] - [ 0.0022198400000000, -0.0046215800000000, 0.0000030200000000 ] - [ 0.0022198400000000, -0.0046215800000000, -0.0000030200000000 ] - [ -0.0008385900000000, 0.0327907100000000, 0.0000000000000000 ] - [ 0.0029198100000000, -0.0042509600000000, 0.0000000000000000 ] - [ -0.0052665900000000, -0.0005200500000000, 0.0000000000000000 ] - [ -0.0051643900000000, -0.0003634500000000, 0.0000000000000000 ] - [ 0.0025653400000000, 0.0052182500000000, 0.0000000000000000 ] - [ 0.0022896000000000, 0.0046845400000000, 0.0000000000000000 ] - [ -0.0001295800000000, -0.0001560600000000, -0.0002052400000000 ] - [ -0.0000460600000000, -0.0000265000000000, -0.0001731800000000 ] - [ -0.0001295800000000, -0.0001560600000000, 0.0002052400000000 ] - [ -0.0000460600000000, -0.0000265000000000, 0.0001731800000000 ] - [ -0.0000295500000000, 0.0005734400000000, 0.0005275600000000 ] - [ 0.0000041900000000, 0.0000449500000000, 0.0001565500000000 ] - [ 0.0000041900000000, 0.0000449500000000, -0.0001565500000000 ] - [ -0.0000295500000000, 0.0005734400000000, -0.0005275600000000 ] - [ 0.0005864100000000, 0.0001478900000000, -0.0003564600000000 ] - [ 0.0000560100000000, -0.0000604500000000, 0.0000048500000000 ] - [ 0.0005864100000000, 0.0001478900000000, 0.0003564600000000 ] - [ 0.0000560100000000, -0.0000604500000000, -0.0000048500000000 ] - [ 0.0324970700000000, -0.0691803900000000, 0.0000000000000000 ] - [ -0.0067243300000000, -0.0025813600000000, 0.0000000000000000 ] - [ 0.0052199800000000, -0.0044283600000000, 0.0000000000000000 ] - [ 0.0055319300000000, -0.0045627700000000, 0.0000000000000000 ] - [ 0.0012337300000000, 0.0072690900000000, 0.0000000000000000 ] - [ 0.0011929900000000, 0.0071292900000000, 0.0000000000000000 ] - [ -0.0067742600000000, 0.0027038700000000, 0.0000063700000000 ] - [ -0.0067742600000000, 0.0027038700000000, -0.0000063700000000 ] - [ 0.0013285300000000, -0.0072625800000000, 0.0000382400000000 ] - [ 0.0013285300000000, -0.0072625800000000, -0.0000382400000000 ] - [ 0.0055278700000000, 0.0045109700000000, 0.0000034500000000 ] - [ 0.0055278700000000, 0.0045109700000000, -0.0000034500000000 ] - [ 0.0005062100000000, -0.0008639700000000, 0.0000275400000000 ] - [ 0.0005181400000000, -0.0009086500000000, -0.0000323100000000 ] - [ 0.0023931600000000, 0.0025304400000000, -0.0027706200000000 ] - [ 0.0005633500000000, 0.0008890900000000, 0.0000034100000000 ] - [ -0.0011138600000000, 0.0000110100000000, 0.0000791900000000 ] - [ -0.0010718200000000, -0.0000100800000000, -0.0000003500000000 ] - [ -0.0011138600000000, 0.0000110100000000, -0.0000791900000000 ] - [ -0.0010718200000000, -0.0000100800000000, 0.0000003500000000 ] - [ 0.0023931600000000, 0.0025304400000000, 0.0027706200000000 ] - [ 0.0005633500000000, 0.0008890900000000, -0.0000034100000000 ] - [ 0.0005062100000000, -0.0008639700000000, -0.0000275400000000 ] - [ 0.0005181400000000, -0.0009086500000000, 0.0000323100000000 ] - [ -0.0046253600000000, 0.0026168100000000, -0.0074624200000000 ] - [ -0.0009044900000000, -0.0001928100000000, -0.0012029500000000 ] - [ 0.0002529500000000, 0.0009322600000000, -0.0012328500000000 ] - [ 0.0002480300000000, 0.0009105500000000, -0.0012539700000000 ] - [ 0.0005842800000000, -0.0006812200000000, -0.0012579400000000 ] - [ 0.0006491800000000, -0.0006653700000000, -0.0012609900000000 ] - [ -0.0048711300000000, -0.0012915500000000, 0.0077621800000000 ] - [ 0.0002358800000000, -0.0008869600000000, 0.0012091900000000 ] - [ 0.0005842800000000, -0.0006812200000000, 0.0012579400000000 ] - [ 0.0006491800000000, -0.0006653700000000, 0.0012609900000000 ] - [ -0.0046253600000000, 0.0026168100000000, 0.0074624200000000 ] - [ -0.0009044900000000, -0.0001928100000000, 0.0012029500000000 ] - [ 0.0002529500000000, 0.0009322600000000, 0.0012328500000000 ] - [ 0.0002480300000000, 0.0009105500000000, 0.0012539700000000 ] - [ 0.0006497600000000, 0.0006559100000000, -0.0012470200000000 ] - [ 0.0006706900000000, 0.0006500100000000, -0.0012704700000000 ] - [ -0.0009874400000000, 0.0002400900000000, -0.0012856000000000 ] - [ -0.0011091000000000, 0.0005558500000000, -0.0009272800000000 ] - [ -0.0011091000000000, 0.0005558500000000, 0.0009272800000000 ] - [ -0.0009874400000000, 0.0002400900000000, 0.0012856000000000 ] - [ 0.0006706900000000, 0.0006500100000000, 0.0012704700000000 ] - [ 0.0006497600000000, 0.0006559100000000, 0.0012470200000000 ] - [ 0.0002358800000000, -0.0008869600000000, -0.0012091900000000 ] - [ -0.0048711300000000, -0.0012915500000000, -0.0077621800000000 ] - [ -0.0007225300000000, 0.0065242600000000, -0.0000638000000000 ] - [ -0.0007225300000000, 0.0065242600000000, 0.0000638000000000 ] - [ 0.0059192200000000, -0.0026270900000000, 0.0000623000000000 ] - [ 0.0059192200000000, -0.0026270900000000, -0.0000623000000000 ] - [ -0.0052147400000000, -0.0038562300000000, -0.0000283300000000 ] - [ -0.0052147400000000, -0.0038562300000000, 0.0000283300000000 ] - [ 0.0045897800000000, 0.0035051900000000, 0.0000000000000000 ] - [ 0.0059346100000000, 0.0026211100000000, 0.0000000000000000 ] - [ -0.0004154700000000, -0.0063312500000000, 0.0000000000000000 ] - [ -0.0007039800000000, -0.0064694400000000, 0.0000000000000000 ] - [ -0.0068017900000000, 0.0031380600000000, 0.0000000000000000 ] - [ -0.0052793500000000, 0.0038606300000000, 0.0000000000000000 ]- atom: 49 displacement: [ 0.0049999999944488, -0.0086602540410494, 0.0000000000000000 ] forces: - [ -0.0008050300000000, -0.0061505900000000, -0.0000035500000000 ] - [ -0.0008050300000000, -0.0061505900000000, 0.0000035500000000 ] - [ -0.0045468400000000, 0.0037983100000000, 0.0002814400000000 ] - [ -0.0045468400000000, 0.0037983100000000, -0.0002814400000000 ] - [ 0.0056280400000000, 0.0024467900000000, 0.0000564600000000 ] - [ 0.0056280400000000, 0.0024467900000000, -0.0000564600000000 ] - [ -0.0053474200000000, -0.0027694800000000, 0.0000000000000000 ] - [ -0.0049448100000000, -0.0036568200000000, 0.0000000000000000 ] - [ -0.0007119300000000, 0.0063289700000000, 0.0000000000000000 ] - [ -0.0007512200000000, 0.0061082000000000, 0.0000000000000000 ] - [ 0.0262124600000000, -0.0238323600000000, 0.0000000000000000 ] - [ 0.0055988800000000, -0.0024213400000000, 0.0000000000000000 ] - [ -0.0018551700000000, 0.0014531600000000, 0.0000767700000000 ] - [ -0.0018551700000000, 0.0014531600000000, -0.0000767700000000 ] - [ 0.0019063600000000, 0.0008626200000000, 0.0000307200000000 ] - [ 0.0019063600000000, 0.0008626200000000, -0.0000307200000000 ] - [ -0.0000980300000000, -0.0023966900000000, -0.0001865100000000 ] - [ -0.0000980300000000, -0.0023966900000000, 0.0001865100000000 ] - [ 0.0013414000000000, -0.0006353500000000, 0.0000000000000000 ] - [ 0.0019159400000000, -0.0008339100000000, 0.0000000000000000 ] - [ -0.0037048800000000, 0.0004030000000000, 0.0000000000000000 ] - [ -0.0016844200000000, -0.0013141600000000, 0.0000000000000000 ] - [ -0.0005109300000000, 0.0021517300000000, 0.0000000000000000 ] - [ -0.0002849500000000, 0.0021370400000000, 0.0000000000000000 ] - [ -0.0050557100000000, 0.0005104400000000, -0.0001883900000000 ] - [ -0.0050557100000000, 0.0005104400000000, 0.0001883900000000 ] - [ 0.0028235700000000, 0.0045279800000000, -0.0003578300000000 ] - [ 0.0028235700000000, 0.0045279800000000, 0.0003578300000000 ] - [ 0.0023149400000000, -0.0046289500000000, -0.0000032300000000 ] - [ 0.0023149400000000, -0.0046289500000000, 0.0000032300000000 ] - [ 0.0067900500000000, -0.0431251700000000, 0.0000000000000000 ] - [ 0.0028159900000000, -0.0042960300000000, 0.0000000000000000 ] - [ -0.0050162400000000, -0.0001820500000000, 0.0000000000000000 ] - [ -0.0051141200000000, -0.0003338700000000, 0.0000000000000000 ] - [ 0.0019636400000000, 0.0040219400000000, 0.0000000000000000 ] - [ 0.0022407700000000, 0.0045584300000000, 0.0000000000000000 ] - [ 0.0001317500000000, 0.0001538400000000, -0.0001615300000000 ] - [ 0.0000457300000000, 0.0000252500000000, -0.0001963200000000 ] - [ 0.0001317500000000, 0.0001538400000000, 0.0001615300000000 ] - [ 0.0000457300000000, 0.0000252500000000, 0.0001963200000000 ] - [ 0.0000254300000000, -0.0005738600000000, -0.0001609600000000 ] - [ -0.0000060900000000, -0.0000450300000000, 0.0002125900000000 ] - [ -0.0000060900000000, -0.0000450300000000, -0.0002125900000000 ] - [ 0.0000254300000000, -0.0005738600000000, 0.0001609600000000 ] - [ -0.0005900700000000, -0.0001566900000000, 0.0003579500000000 ] - [ -0.0000586800000000, 0.0000558900000000, -0.0000055100000000 ] - [ -0.0005900700000000, -0.0001566900000000, -0.0003579500000000 ] - [ -0.0000586800000000, 0.0000558900000000, 0.0000055100000000 ] - [ -0.0450120800000000, 0.0650854400000000, 0.0000000000000000 ] - [ -0.0067246700000000, -0.0025087000000000, 0.0000000000000000 ] - [ 0.0059008300000000, -0.0046765100000000, 0.0000000000000000 ] - [ 0.0055876200000000, -0.0045424500000000, 0.0000000000000000 ] - [ 0.0011088800000000, 0.0069286100000000, 0.0000000000000000 ] - [ 0.0011477100000000, 0.0070685600000000, 0.0000000000000000 ] - [ -0.0066706700000000, 0.0023735800000000, -0.0000069900000000 ] - [ -0.0066706700000000, 0.0023735800000000, 0.0000069900000000 ] - [ 0.0009873300000000, -0.0069297800000000, -0.0000300000000000 ] - [ 0.0009873300000000, -0.0069297800000000, 0.0000300000000000 ] - [ 0.0055972100000000, 0.0046154900000000, -0.0000033300000000 ] - [ 0.0055972100000000, 0.0046154900000000, 0.0000033300000000 ] - [ 0.0005533500000000, -0.0009600800000000, -0.0000291300000000 ] - [ 0.0005396300000000, -0.0009156100000000, 0.0000308600000000 ] - [ -0.0013082100000000, -0.0006820500000000, 0.0027354000000000 ] - [ 0.0004932700000000, 0.0009423600000000, -0.0000030500000000 ] - [ -0.0009955900000000, -0.0000066100000000, -0.0000806100000000 ] - [ -0.0010372600000000, 0.0000144900000000, -0.0000006400000000 ] - [ -0.0009955900000000, -0.0000066100000000, 0.0000806100000000 ] - [ -0.0010372600000000, 0.0000144900000000, 0.0000006400000000 ] - [ -0.0013082100000000, -0.0006820500000000, -0.0027354000000000 ] - [ 0.0004932700000000, 0.0009423600000000, 0.0000030500000000 ] - [ 0.0005533500000000, -0.0009600800000000, 0.0000291300000000 ] - [ 0.0005396300000000, -0.0009156100000000, -0.0000308600000000 ] - [ 0.0029535000000000, -0.0032011900000000, 0.0051791500000000 ] - [ -0.0008915500000000, -0.0002821000000000, -0.0012868300000000 ] - [ 0.0002273200000000, 0.0008631600000000, -0.0012547600000000 ] - [ 0.0002314000000000, 0.0008836600000000, -0.0012343800000000 ] - [ 0.0007228400000000, -0.0006398000000000, -0.0012328200000000 ] - [ 0.0006593300000000, -0.0006572900000000, -0.0012291800000000 ] - [ 0.0052551600000000, -0.0005117200000000, -0.0051340700000000 ] - [ 0.0002505300000000, -0.0009067100000000, 0.0012802100000000 ] - [ 0.0007228400000000, -0.0006398000000000, 0.0012328200000000 ] - [ 0.0006593300000000, -0.0006572900000000, 0.0012291800000000 ] - [ 0.0029535000000000, -0.0032011900000000, -0.0051791500000000 ] - [ -0.0008915500000000, -0.0002821000000000, 0.0012868300000000 ] - [ 0.0002273200000000, 0.0008631600000000, 0.0012547600000000 ] - [ 0.0002314000000000, 0.0008836600000000, 0.0012343800000000 ] - [ 0.0006638400000000, 0.0006565300000000, -0.0012410400000000 ] - [ 0.0006428500000000, 0.0006623800000000, -0.0012182300000000 ] - [ -0.0008123100000000, 0.0002322100000000, -0.0012043900000000 ] - [ -0.0006929600000000, -0.0000805800000000, -0.0015622600000000 ] - [ -0.0006929600000000, -0.0000805800000000, 0.0015622600000000 ] - [ -0.0008123100000000, 0.0002322100000000, 0.0012043900000000 ] - [ 0.0006428500000000, 0.0006623800000000, 0.0012182300000000 ] - [ 0.0006638400000000, 0.0006565300000000, 0.0012410400000000 ] - [ 0.0002505300000000, -0.0009067100000000, -0.0012802100000000 ] - [ 0.0052551600000000, -0.0005117200000000, 0.0051340700000000 ] - [ -0.0007205500000000, 0.0064299600000000, 0.0000631700000000 ] - [ -0.0007205500000000, 0.0064299600000000, -0.0000631700000000 ] - [ 0.0060068200000000, -0.0026047800000000, -0.0000637300000000 ] - [ 0.0060068200000000, -0.0026047800000000, 0.0000637300000000 ] - [ -0.0052793000000000, -0.0038517900000000, 0.0000266900000000 ] - [ -0.0052793000000000, -0.0038517900000000, -0.0000266900000000 ] - [ 0.0073513900000000, 0.0017188400000000, 0.0000000000000000 ] - [ 0.0060062200000000, 0.0026063000000000, 0.0000000000000000 ] - [ -0.0010113000000000, -0.0066031700000000, 0.0000000000000000 ] - [ -0.0007253100000000, -0.0064721200000000, 0.0000000000000000 ] - [ -0.0036952800000000, 0.0045808400000000, 0.0000000000000000 ] - [ -0.0052146300000000, 0.0038531700000000, 0.0000000000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006945800000000, -0.0060904000000000, -0.0000313200000000 ] - [ -0.0007843400000000, -0.0061198200000000, -0.0000325000000000 ] - [ -0.0044123300000000, 0.0036622600000000, 0.0006677200000000 ] - [ -0.0054129800000000, 0.0037202600000000, 0.0006594000000000 ] - [ 0.0056316000000000, 0.0023880600000000, 0.0000616700000000 ] - [ 0.0056805800000000, 0.0024305600000000, 0.0000607400000000 ] - [ -0.0049163900000000, -0.0036971300000000, -0.0003498600000000 ] - [ -0.0049174300000000, -0.0036930200000000, -0.0000272200000000 ] - [ -0.0007416000000000, 0.0061040600000000, 0.0000790300000000 ] - [ -0.0007418300000000, 0.0061033000000000, -0.0000231800000000 ] - [ 0.0056652600000000, -0.0024416100000000, -0.0003562100000000 ] - [ 0.0056548000000000, -0.0024101100000000, -0.0000041200000000 ] - [ -0.0016557100000000, 0.0012076800000000, 0.0000117900000000 ] - [ -0.0017523000000000, 0.0013759200000000, 0.0000116800000000 ] - [ 0.0019978000000000, 0.0008556400000000, 0.0000118000000000 ] - [ 0.0019399800000000, 0.0008057600000000, 0.0000107200000000 ] - [ -0.0002479600000000, -0.0016420400000000, 0.0005900600000000 ] - [ -0.0002839000000000, -0.0025924300000000, 0.0005825300000000 ] - [ 0.0019718800000000, -0.0008301900000000, 0.0001134700000000 ] - [ 0.0019717200000000, -0.0008296700000000, -0.0000018100000000 ] - [ -0.0017291000000000, -0.0013003400000000, -0.0007376600000000 ] - [ -0.0017026600000000, -0.0012898500000000, -0.0000215600000000 ] - [ -0.0002679000000000, 0.0021193000000000, -0.0001683500000000 ] - [ -0.0002655900000000, 0.0021200500000000, -0.0000214600000000 ] - [ -0.0055767800000000, 0.0000933100000000, 0.0007834300000000 ] - [ -0.0047077800000000, 0.0005829500000000, 0.0007840100000000 ] - [ 0.0028462600000000, 0.0043474900000000, 0.0001437900000000 ] - [ 0.0028827900000000, 0.0042232000000000, 0.0001431600000000 ] - [ 0.0022682800000000, -0.0046469400000000, -0.0000185400000000 ] - [ 0.0022928700000000, -0.0046044100000000, -0.0000193800000000 ] - [ 0.0028549700000000, -0.0042512500000000, -0.0008539200000000 ] - [ 0.0028630500000000, -0.0042845100000000, -0.0000424900000000 ] - [ -0.0051465300000000, -0.0003367100000000, -0.0001550800000000 ] - [ -0.0051467300000000, -0.0003374200000000, 0.0000100400000000 ] - [ 0.0022795000000000, 0.0046229400000000, 0.0002046700000000 ] - [ 0.0022788000000000, 0.0046228900000000, 0.0000008300000000 ] - [ 0.0000479300000000, 0.0000318000000000, -0.0002234200000000 ] - [ -0.0000026400000000, -0.0000018000000000, -0.0001589700000000 ] - [ -0.0000484000000000, -0.0000313200000000, 0.0001485900000000 ] - [ 0.0000031900000000, 0.0000020100000000, 0.0002104700000000 ] - [ -0.0000639500000000, 0.0000709700000000, 0.0001451800000000 ] - [ -0.0000003400000000, -0.0000119300000000, 0.0002154600000000 ] - [ -0.0000017000000000, 0.0000130100000000, -0.0001547000000000 ] - [ 0.0000614200000000, -0.0000726700000000, -0.0002193000000000 ] - [ -0.0000013100000000, -0.0000503300000000, -0.0000328900000000 ] - [ -0.0000092000000000, 0.0000008900000000, 0.0000182400000000 ] - [ 0.0000010100000000, 0.0000433100000000, -0.0000308400000000 ] - [ 0.0000068300000000, -0.0000059000000000, 0.0000181800000000 ] - [ -0.0066588700000000, -0.0026868600000000, -0.0226497800000000 ] - [ -0.0067236700000000, -0.0025455300000000, 0.0000207100000000 ] - [ 0.0055600300000000, -0.0045515400000000, 0.0000017900000000 ] - [ 0.0055597700000000, -0.0045514000000000, -0.0000008000000000 ] - [ 0.0011701700000000, 0.0070988600000000, 0.0000010800000000 ] - [ 0.0011694300000000, 0.0070989000000000, -0.0000015200000000 ] - [ -0.0067170400000000, 0.0025446800000000, -0.0000585400000000 ] - [ -0.0067264600000000, 0.0025347300000000, -0.0000576800000000 ] - [ 0.0011223900000000, -0.0071241300000000, -0.0003462800000000 ] - [ 0.0011906200000000, -0.0070692900000000, -0.0003412300000000 ] - [ 0.0055558300000000, 0.0045542700000000, 0.0000105800000000 ] - [ 0.0055700000000000, 0.0045702400000000, 0.0000106800000000 ] - [ 0.0005149900000000, -0.0008886900000000, 0.0000229000000000 ] - [ 0.0005290200000000, -0.0009243100000000, 0.0000187700000000 ] - [ -0.0015572900000000, -0.0027589100000000, 0.0033681100000000 ] - [ 0.0004891500000000, 0.0009087800000000, 0.0000261100000000 ] - [ -0.0010377600000000, 0.0000017000000000, -0.0000242400000000 ] - [ -0.0010618600000000, 0.0000019300000000, 0.0000088900000000 ] - [ -0.0010693600000000, 0.0000029300000000, -0.0000241500000000 ] - [ -0.0010450500000000, 0.0000028100000000, 0.0000104000000000 ] - [ 0.0027128400000000, 0.0047469200000000, 0.0034660700000000 ] - [ 0.0005658000000000, 0.0009199100000000, 0.0000267000000000 ] - [ 0.0005433400000000, -0.0009326800000000, 0.0000251200000000 ] - [ 0.0005280800000000, -0.0008972100000000, 0.0000196300000000 ] - [ 0.0014319000000000, -0.0026210100000000, 0.0015886900000000 ] - [ -0.0009207400000000, -0.0002634800000000, -0.0012478000000000 ] - [ 0.0002262300000000, 0.0008766500000000, -0.0012390700000000 ] - [ 0.0002266100000000, 0.0009057900000000, -0.0012320900000000 ] - [ 0.0006177500000000, -0.0006724500000000, -0.0013063800000000 ] - [ 0.0006354800000000, -0.0006564200000000, -0.0012324000000000 ] - [ -0.0053637700000000, -0.0003298500000000, 0.0059225000000000 ] - [ 0.0002459700000000, -0.0008294300000000, 0.0012565800000000 ] - [ 0.0006875600000000, -0.0006469000000000, 0.0011863300000000 ] - [ 0.0006720400000000, -0.0006638900000000, 0.0012586200000000 ] - [ -0.0031385100000000, 0.0020426800000000, 0.0040071300000000 ] - [ -0.0008735600000000, -0.0002107400000000, 0.0012420800000000 ] - [ 0.0002519700000000, 0.0009166300000000, 0.0012503400000000 ] - [ 0.0002518900000000, 0.0008878700000000, 0.0012563700000000 ] - [ 0.0006545700000000, 0.0006447300000000, -0.0012291000000000 ] - [ 0.0006606500000000, 0.0006674400000000, -0.0012718800000000 ] - [ -0.0009149600000000, 0.0002470200000000, -0.0012258100000000 ] - [ -0.0008365400000000, 0.0000647600000000, -0.0012616300000000 ] - [ -0.0009640400000000, 0.0004124300000000, 0.0012271000000000 ] - [ -0.0008833600000000, 0.0002260400000000, 0.0012654200000000 ] - [ 0.0006532000000000, 0.0006437600000000, 0.0012161000000000 ] - [ 0.0006589300000000, 0.0006665900000000, 0.0012600700000000 ] - [ 0.0002404600000000, -0.0009627200000000, -0.0012336900000000 ] - [ 0.0056214900000000, -0.0014016400000000, 0.0032890000000000 ] - [ -0.0006753300000000, 0.0064757200000000, -0.0000299900000000 ] - [ -0.0007671000000000, 0.0064760900000000, -0.0000303600000000 ] - [ 0.0059245900000000, -0.0025873800000000, -0.0000395500000000 ] - [ 0.0059972200000000, -0.0026422700000000, -0.0000381500000000 ] - [ -0.0052816100000000, -0.0038792700000000, -0.0000455200000000 ] - [ -0.0052101000000000, -0.0038241500000000, -0.0000432600000000 ] - [ 0.0059653900000000, 0.0026144000000000, 0.0000520600000000 ] - [ 0.0059680500000000, 0.0026138400000000, -0.0000096300000000 ] - [ -0.0007123900000000, -0.0064699900000000, -0.0000629800000000 ] - [ -0.0007137800000000, -0.0064684000000000, -0.0000009400000000 ] - [ -0.0052430200000000, 0.0038603900000000, -0.0000249000000000 ] - [ -0.0052458500000000, 0.0038552000000000, -0.0000085000000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007626900000000, -0.0062639900000000, 0.0001164400000000 ] - [ -0.0007443000000000, -0.0061591800000000, -0.0000953500000000 ] - [ -0.0049432700000000, 0.0036667300000000, -0.0000043300000000 ] - [ -0.0049261500000000, 0.0036802700000000, -0.0000250600000000 ] - [ 0.0059944900000000, 0.0034008100000000, -0.0002758800000000 ] - [ 0.0056029700000000, 0.0024565800000000, -0.0000691900000000 ] - [ -0.0047668200000000, -0.0044602400000000, 0.0002987000000000 ] - [ -0.0049387200000000, -0.0039290500000000, -0.0003597200000000 ] - [ -0.0008028600000000, 0.0061130600000000, -0.0000387100000000 ] - [ -0.0007617100000000, 0.0061029100000000, -0.0000126000000000 ] - [ 0.0061419900000000, -0.0022606500000000, -0.0004057400000000 ] - [ 0.0055921600000000, -0.0023859500000000, -0.0000280900000000 ] - [ 0.0176302900000000, 0.0105067800000000, 0.0233111000000000 ] - [ -0.0015812600000000, 0.0014674400000000, 0.0000587300000000 ] - [ 0.0018780900000000, 0.0007757800000000, -0.0000224500000000 ] - [ 0.0019310300000000, 0.0008141900000000, 0.0000103400000000 ] - [ -0.0004568900000000, -0.0020979700000000, -0.0000326700000000 ] - [ -0.0002928200000000, -0.0021205400000000, 0.0000118400000000 ] - [ 0.0019336000000000, -0.0009460900000000, -0.0000133900000000 ] - [ 0.0019601800000000, -0.0008559100000000, 0.0000293300000000 ] - [ -0.0018118600000000, -0.0013829600000000, -0.0000393600000000 ] - [ -0.0017487700000000, -0.0013316600000000, 0.0000569200000000 ] - [ 0.0146501900000000, 0.0143531500000000, 0.0213375600000000 ] - [ -0.0000617800000000, 0.0021629300000000, 0.0001024400000000 ] - [ -0.0050550900000000, 0.0002443300000000, 0.0001952100000000 ] - [ -0.0051304300000000, 0.0003335700000000, 0.0000337500000000 ] - [ 0.0030125900000000, 0.0041028400000000, 0.0000223400000000 ] - [ 0.0028781700000000, 0.0042999900000000, 0.0000139200000000 ] - [ 0.0021248600000000, -0.0044047500000000, 0.0000230400000000 ] - [ 0.0022519100000000, -0.0045993000000000, -0.0000237900000000 ] - [ 0.0029312800000000, -0.0044119500000000, -0.0000248100000000 ] - [ 0.0028811700000000, -0.0043330200000000, -0.0000404600000000 ] - [ -0.0046831200000000, -0.0007535500000000, 0.0004162000000000 ] - [ -0.0051001800000000, -0.0003987100000000, 0.0000255200000000 ] - [ 0.0023711600000000, 0.0046453100000000, -0.0000659500000000 ] - [ 0.0022883200000000, 0.0046550400000000, 0.0000461400000000 ] - [ 0.0010877800000000, 0.0010728000000000, -0.0000379400000000 ] - [ -0.0000238300000000, -0.0000097200000000, -0.0001467100000000 ] - [ 0.0001451000000000, 0.0000035700000000, 0.0001307700000000 ] - [ -0.0000575000000000, 0.0001214300000000, 0.0000477800000000 ] - [ 0.0017757200000000, 0.0007507400000000, 0.0002809600000000 ] - [ 0.0000186800000000, -0.0000129700000000, 0.0002239100000000 ] - [ 0.0002640600000000, 0.0000297600000000, -0.0002168800000000 ] - [ 0.0000475000000000, -0.0000010800000000, -0.0002719700000000 ] - [ -0.0000407000000000, -0.0000886400000000, 0.0000234300000000 ] - [ -0.0000217600000000, -0.0000200200000000, -0.0000067100000000 ] - [ -0.0000287600000000, -0.0000279400000000, -0.0000007100000000 ] - [ -0.0000343800000000, -0.0000633600000000, -0.0000222000000000 ] - [ -0.0066062200000000, -0.0025050700000000, -0.0000132400000000 ] - [ -0.0066735100000000, -0.0025278600000000, 0.0000006400000000 ] - [ 0.0055360900000000, -0.0045634100000000, 0.0000082500000000 ] - [ 0.0055552600000000, -0.0045716000000000, -0.0000035000000000 ] - [ 0.0016386100000000, 0.0037990900000000, 0.0021587900000000 ] - [ 0.0011302400000000, 0.0071798500000000, -0.0000147600000000 ] - [ -0.0067143700000000, 0.0004183400000000, -0.0021097300000000 ] - [ -0.0066959600000000, 0.0024827600000000, -0.0000368900000000 ] - [ 0.0011945000000000, -0.0070517300000000, -0.0000082700000000 ] - [ 0.0011558700000000, -0.0070829300000000, 0.0000039200000000 ] - [ 0.0056767500000000, 0.0045941500000000, 0.0000121700000000 ] - [ 0.0055842100000000, 0.0045780700000000, -0.0000111700000000 ] - [ -0.0378340700000000, -0.0118139800000000, -0.0446137600000000 ] - [ 0.0005185900000000, -0.0009302000000000, 0.0001085800000000 ] - [ 0.0005143100000000, 0.0009029500000000, 0.0000086700000000 ] - [ 0.0005144900000000, 0.0008893500000000, -0.0000088900000000 ] - [ -0.0010592300000000, 0.0000092400000000, 0.0000077600000000 ] - [ -0.0010472400000000, 0.0000159200000000, -0.0000061600000000 ] - [ -0.0010136200000000, 0.0000287300000000, 0.0000004600000000 ] - [ -0.0010492200000000, 0.0000136700000000, -0.0000015600000000 ] - [ 0.0006626900000000, 0.0009431900000000, 0.0000486800000000 ] - [ 0.0005447000000000, 0.0009105100000000, -0.0000105000000000 ] - [ -0.0004714900000000, -0.0017945100000000, -0.0003379100000000 ] - [ -0.0010391700000000, -0.0014598700000000, -0.0003929200000000 ] - [ -0.0008984500000000, -0.0002277100000000, -0.0012179400000000 ] - [ -0.0008819700000000, -0.0002324000000000, -0.0012425400000000 ] - [ -0.0001110800000000, 0.0011183500000000, -0.0011014500000000 ] - [ 0.0002257400000000, 0.0008868000000000, -0.0012373400000000 ] - [ 0.0005601400000000, -0.0007955100000000, -0.0012475700000000 ] - [ 0.0006335400000000, -0.0006803500000000, -0.0012324500000000 ] - [ 0.0000630100000000, -0.0007978300000000, 0.0012861800000000 ] - [ 0.0002387400000000, -0.0008972000000000, 0.0012575500000000 ] - [ 0.0006576000000000, -0.0006433400000000, 0.0012571300000000 ] - [ 0.0006535800000000, -0.0006295100000000, 0.0011759300000000 ] - [ -0.0008909900000000, -0.0002461100000000, 0.0012523200000000 ] - [ -0.0008909400000000, -0.0002242000000000, 0.0012462400000000 ] - [ 0.0002412200000000, 0.0008885700000000, 0.0012567900000000 ] - [ 0.0001726900000000, 0.0007770200000000, 0.0009170900000000 ] - [ 0.0006570200000000, 0.0006714500000000, -0.0012545600000000 ] - [ 0.0006484300000000, 0.0006440200000000, -0.0012318600000000 ] - [ -0.0009546900000000, 0.0003502300000000, -0.0011104100000000 ] - [ -0.0009551900000000, 0.0002507700000000, -0.0014429000000000 ] - [ -0.0010009100000000, 0.0002990000000000, 0.0013080100000000 ] - [ -0.0009729500000000, 0.0002283600000000, 0.0012763500000000 ] - [ 0.0006819300000000, 0.0006489600000000, 0.0012651700000000 ] - [ 0.0006633500000000, 0.0006550300000000, 0.0012420000000000 ] - [ 0.0002246900000000, -0.0009198400000000, -0.0012524900000000 ] - [ 0.0002535200000000, -0.0008877200000000, -0.0012952100000000 ] - [ 0.0002955800000000, 0.0027206200000000, 0.0024329500000000 ] - [ -0.0006610100000000, 0.0064721500000000, -0.0000490100000000 ] - [ 0.0059673800000000, -0.0026048800000000, -0.0000052300000000 ] - [ 0.0059687200000000, -0.0026349100000000, 0.0000041200000000 ] - [ -0.0049050700000000, -0.0040912600000000, 0.0001073200000000 ] - [ -0.0052154800000000, -0.0038632100000000, -0.0000120600000000 ] - [ 0.0059237500000000, 0.0029014100000000, 0.0000427600000000 ] - [ 0.0059729500000000, 0.0027019700000000, -0.0000234200000000 ] - [ -0.0006448300000000, -0.0064297200000000, 0.0000068200000000 ] - [ -0.0007248400000000, -0.0064430900000000, 0.0000108500000000 ] - [ -0.0044251200000000, 0.0022631700000000, -0.0016568500000000 ] - [ -0.0052099100000000, 0.0038653900000000, -0.0000566000000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007140900000000, -0.0059432300000000, -0.0001232100000000 ] - [ -0.0007326500000000, -0.0060535800000000, 0.0000933600000000 ] - [ -0.0048875600000000, 0.0037168500000000, 0.0000047200000000 ] - [ -0.0049061500000000, 0.0037027000000000, 0.0000246700000000 ] - [ 0.0053288700000000, 0.0014060500000000, 0.0002699600000000 ] - [ 0.0057063100000000, 0.0023657400000000, 0.0000656000000000 ] - [ -0.0050751800000000, -0.0029435200000000, -0.0002824300000000 ] - [ -0.0048987600000000, -0.0034533500000000, 0.0003616600000000 ] - [ -0.0006787100000000, 0.0060931400000000, 0.0000386600000000 ] - [ -0.0007187700000000, 0.0061045200000000, 0.0000129200000000 ] - [ 0.0051607000000000, -0.0025595600000000, 0.0004091100000000 ] - [ 0.0057187900000000, -0.0024380400000000, 0.0000302000000000 ] - [ -0.0208603400000000, -0.0077156300000000, -0.0226373400000000 ] - [ -0.0018247700000000, 0.0011192600000000, -0.0000602400000000 ] - [ 0.0020614500000000, 0.0008860300000000, 0.0000224100000000 ] - [ 0.0020066400000000, 0.0008445000000000, -0.0000099600000000 ] - [ -0.0000737000000000, -0.0021431700000000, 0.0000329900000000 ] - [ -0.0002420200000000, -0.0021195700000000, -0.0000103400000000 ] - [ 0.0020088200000000, -0.0007156000000000, 0.0000135500000000 ] - [ 0.0019825600000000, -0.0008026000000000, -0.0000300700000000 ] - [ -0.0015958700000000, -0.0011992500000000, 0.0000394700000000 ] - [ -0.0016547500000000, -0.0012503900000000, -0.0000588000000000 ] - [ -0.0151936300000000, -0.0103345000000000, -0.0218446400000000 ] - [ -0.0004741900000000, 0.0020771300000000, -0.0000997100000000 ] - [ -0.0052271000000000, 0.0004260400000000, -0.0001925300000000 ] - [ -0.0051549500000000, 0.0003430400000000, -0.0000326300000000 ] - [ 0.0027174200000000, 0.0044668900000000, -0.0000232600000000 ] - [ 0.0028536800000000, 0.0042706400000000, -0.0000141400000000 ] - [ 0.0024373400000000, -0.0048525600000000, -0.0000230700000000 ] - [ 0.0023077500000000, -0.0046552300000000, 0.0000243000000000 ] - [ 0.0027979500000000, -0.0041576000000000, 0.0000246900000000 ] - [ 0.0028482600000000, -0.0042351900000000, 0.0000403300000000 ] - [ -0.0056199300000000, 0.0000823400000000, -0.0004199000000000 ] - [ -0.0051961400000000, -0.0002783900000000, -0.0000252000000000 ] - [ 0.0021855200000000, 0.0046036100000000, 0.0000657000000000 ] - [ 0.0022670400000000, 0.0045923400000000, -0.0000462600000000 ] - [ -0.0011071300000000, -0.0010949200000000, -0.0003359300000000 ] - [ 0.0000250400000000, 0.0000096100000000, -0.0002212200000000 ] - [ -0.0001404600000000, -0.0000021800000000, 0.0002378500000000 ] - [ 0.0000594100000000, -0.0001244300000000, 0.0003229600000000 ] - [ -0.0017375200000000, -0.0007297800000000, 0.0000924300000000 ] - [ -0.0000205400000000, 0.0000127400000000, 0.0001435100000000 ] - [ -0.0002686800000000, -0.0000306800000000, -0.0001524300000000 ] - [ -0.0000493800000000, 0.0000016800000000, -0.0000982800000000 ] - [ 0.0000379300000000, 0.0000852000000000, -0.0000232800000000 ] - [ 0.0000190500000000, 0.0000155500000000, 0.0000071800000000 ] - [ 0.0000258300000000, 0.0000225900000000, 0.0000006900000000 ] - [ 0.0000316300000000, 0.0000595300000000, 0.0000226900000000 ] - [ -0.0068380600000000, -0.0025849400000000, 0.0000149100000000 ] - [ -0.0067741300000000, -0.0025616700000000, -0.0000005200000000 ] - [ 0.0055812900000000, -0.0045388000000000, -0.0000065900000000 ] - [ 0.0055628500000000, -0.0045313700000000, 0.0000055500000000 ] - [ 0.0007072100000000, 0.0104285100000000, -0.0022045500000000 ] - [ 0.0012112600000000, 0.0070137800000000, 0.0000139800000000 ] - [ -0.0067012500000000, 0.0046855600000000, 0.0021588200000000 ] - [ -0.0067459800000000, 0.0025928500000000, 0.0000397400000000 ] - [ 0.0011202300000000, -0.0071386900000000, 0.0000084400000000 ] - [ 0.0011599600000000, -0.0071069100000000, -0.0000038400000000 ] - [ 0.0054448800000000, 0.0045291200000000, -0.0000119300000000 ] - [ 0.0055395900000000, 0.0045467400000000, 0.0000116600000000 ] - [ 0.0387109000000000, 0.0100170800000000, 0.0444376000000000 ] - [ 0.0005379500000000, -0.0008916500000000, -0.0001095700000000 ] - [ 0.0005413300000000, 0.0009252300000000, -0.0000088000000000 ] - [ 0.0005414600000000, 0.0009392200000000, 0.0000090900000000 ] - [ -0.0010466800000000, -0.0000049100000000, -0.0000088300000000 ] - [ -0.0010585700000000, -0.0000119900000000, 0.0000048500000000 ] - [ -0.0010919900000000, -0.0000242100000000, 0.0000008800000000 ] - [ -0.0010564600000000, -0.0000090400000000, 0.0000027300000000 ] - [ 0.0003930500000000, 0.0008844500000000, -0.0000488200000000 ] - [ 0.0005104900000000, 0.0009176300000000, 0.0000106900000000 ] - [ 0.0015178400000000, -0.0000325500000000, 0.0003398200000000 ] - [ 0.0021073800000000, -0.0003659300000000, 0.0003920500000000 ] - [ -0.0008952800000000, -0.0002482700000000, -0.0012717600000000 ] - [ -0.0009118400000000, -0.0002438100000000, -0.0012470400000000 ] - [ 0.0005906800000000, 0.0006628000000000, -0.0013902100000000 ] - [ 0.0002523000000000, 0.0009041800000000, -0.0012502200000000 ] - [ 0.0007449200000000, -0.0005263800000000, -0.0012426800000000 ] - [ 0.0006736400000000, -0.0006397500000000, -0.0012579900000000 ] - [ 0.0004135500000000, -0.0009835500000000, 0.0012041500000000 ] - [ 0.0002461400000000, -0.0008935600000000, 0.0012319100000000 ] - [ 0.0006487900000000, -0.0006755400000000, 0.0012339700000000 ] - [ 0.0006549200000000, -0.0006889100000000, 0.0013150900000000 ] - [ -0.0009024700000000, -0.0002301700000000, 0.0012373300000000 ] - [ -0.0009028200000000, -0.0002520400000000, 0.0012440900000000 ] - [ 0.0002378200000000, 0.0009013300000000, 0.0012320500000000 ] - [ 0.0003079500000000, 0.0010190100000000, 0.0015805400000000 ] - [ 0.0006554800000000, 0.0006381100000000, -0.0012336400000000 ] - [ 0.0006650700000000, 0.0006657700000000, -0.0012568800000000 ] - [ -0.0008401800000000, 0.0001189000000000, -0.0013810900000000 ] - [ -0.0008449000000000, 0.0002194000000000, -0.0010493900000000 ] - [ -0.0007924800000000, 0.0001708400000000, 0.0011832500000000 ] - [ -0.0008234000000000, 0.0002435900000000, 0.0012138300000000 ] - [ 0.0006308100000000, 0.0006612700000000, 0.0012230400000000 ] - [ 0.0006497300000000, 0.0006550700000000, 0.0012464600000000 ] - [ 0.0002594900000000, -0.0008709000000000, -0.0012372700000000 ] - [ 0.0002306300000000, -0.0009047100000000, -0.0011978900000000 ] - [ -0.0017423100000000, 0.0102068300000000, -0.0023942900000000 ] - [ -0.0007812100000000, 0.0064800500000000, 0.0000481400000000 ] - [ 0.0059561500000000, -0.0026263300000000, 0.0000048600000000 ] - [ 0.0059540300000000, -0.0025967400000000, -0.0000047900000000 ] - [ -0.0055942800000000, -0.0036082000000000, -0.0001137900000000 ] - [ -0.0052738600000000, -0.0038416600000000, 0.0000117000000000 ] - [ 0.0060148100000000, 0.0023303400000000, -0.0000418100000000 ] - [ 0.0059635100000000, 0.0025243100000000, 0.0000215800000000 ] - [ -0.0007828900000000, -0.0065070300000000, -0.0000076400000000 ] - [ -0.0007020900000000, -0.0064943300000000, -0.0000109500000000 ] - [ -0.0060876100000000, 0.0054330400000000, 0.0016177100000000 ] - [ -0.0052823500000000, 0.0038447500000000, 0.0000555500000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008286100000000, -0.0062922300000000, 0.0002079500000000 ] - [ -0.0006912700000000, -0.0061682000000000, -0.0002200500000000 ] - [ -0.0049674100000000, 0.0036270300000000, 0.0000361200000000 ] - [ -0.0049771200000000, 0.0036791900000000, -0.0001208300000000 ] - [ 0.0048287100000000, 0.0018378700000000, -0.0000774100000000 ] - [ 0.0055927700000000, 0.0024874000000000, -0.0002825600000000 ] - [ -0.0058428200000000, -0.0040745700000000, -0.0000678600000000 ] - [ -0.0049179200000000, -0.0037567800000000, -0.0002794900000000 ] - [ -0.0007819700000000, 0.0061073700000000, 0.0000359000000000 ] - [ -0.0007407200000000, 0.0060735800000000, -0.0001202900000000 ] - [ 0.0054478300000000, -0.0024404100000000, 0.0002120800000000 ] - [ 0.0056186800000000, -0.0023840500000000, -0.0002199900000000 ] - [ 0.0255158200000000, 0.0131341000000000, 0.0431803100000000 ] - [ -0.0018932600000000, 0.0012206800000000, -0.0003290000000000 ] - [ 0.0019662500000000, 0.0007000900000000, 0.0001265700000000 ] - [ 0.0019761300000000, 0.0008522600000000, -0.0000999500000000 ] - [ -0.0003900800000000, -0.0021198100000000, 0.0001380700000000 ] - [ -0.0002313200000000, -0.0021162400000000, -0.0000864800000000 ] - [ 0.0019039200000000, -0.0009847700000000, 0.0001378600000000 ] - [ 0.0019852000000000, -0.0008493900000000, -0.0000868400000000 ] - [ -0.0018551100000000, -0.0011973100000000, 0.0001268000000000 ] - [ -0.0017175800000000, -0.0012649100000000, -0.0000997000000000 ] - [ 0.0225798200000000, 0.0190059600000000, 0.0416862800000000 ] - [ -0.0003783000000000, 0.0020083300000000, -0.0003290700000000 ] - [ -0.0052937500000000, 0.0007188000000000, 0.0003698900000000 ] - [ -0.0051191600000000, 0.0003604700000000, -0.0000479200000000 ] - [ 0.0027376200000000, 0.0046682700000000, 0.0006433800000000 ] - [ 0.0028653900000000, 0.0042515000000000, -0.0000863300000000 ] - [ 0.0023344700000000, -0.0047800400000000, 0.0000335900000000 ] - [ 0.0022408400000000, -0.0046188400000000, -0.0001239700000000 ] - [ 0.0027861900000000, -0.0041235000000000, 0.0000324700000000 ] - [ 0.0028781400000000, -0.0042836400000000, -0.0001241900000000 ] - [ -0.0048678400000000, -0.0006730300000000, 0.0006358100000000 ] - [ -0.0051580000000000, -0.0003649900000000, -0.0000863300000000 ] - [ 0.0024857300000000, 0.0043082100000000, 0.0003659800000000 ] - [ 0.0022626900000000, 0.0046369600000000, -0.0000480200000000 ] - [ 0.0000746200000000, 0.0000009900000000, -0.0009627600000000 ] - [ -0.0000081600000000, -0.0000173500000000, -0.0000538200000000 ] - [ 0.0002453100000000, 0.0001620800000000, 0.0004853600000000 ] - [ -0.0001097400000000, -0.0001462100000000, 0.0002893900000000 ] - [ 0.0000411800000000, 0.0000661700000000, -0.0005889600000000 ] - [ -0.0000202900000000, 0.0000012000000000, 0.0003150600000000 ] - [ 0.0002587000000000, 0.0001298500000000, 0.0001140100000000 ] - [ -0.0001812900000000, -0.0000222900000000, -0.0000822400000000 ] - [ 0.0000050000000000, 0.0000016400000000, -0.0002088800000000 ] - [ 0.0000082600000000, 0.0000037300000000, 0.0001025100000000 ] - [ 0.0000066800000000, 0.0000152900000000, 0.0000473100000000 ] - [ 0.0000193700000000, -0.0000042000000000, 0.0000476600000000 ] - [ -0.0067922000000000, -0.0025503000000000, 0.0000242300000000 ] - [ -0.0066812300000000, -0.0025550900000000, 0.0000192200000000 ] - [ 0.0056134500000000, -0.0044928500000000, -0.0000232700000000 ] - [ 0.0055422100000000, -0.0045438000000000, 0.0000105800000000 ] - [ 0.0038763500000000, 0.0010278800000000, 0.0033586700000000 ] - [ 0.0011687400000000, 0.0071441700000000, 0.0000263900000000 ] - [ -0.0107267800000000, 0.0080861400000000, 0.0034764700000000 ] - [ -0.0066883800000000, 0.0025131300000000, 0.0000273400000000 ] - [ 0.0012396800000000, -0.0070820000000000, -0.0000243800000000 ] - [ 0.0011598500000000, -0.0071189900000000, 0.0000096500000000 ] - [ 0.0055252800000000, 0.0045098400000000, 0.0000238100000000 ] - [ 0.0055772600000000, 0.0046094300000000, 0.0000192600000000 ] - [ -0.0440840800000000, -0.0265028700000000, -0.1018154000000000 ] - [ 0.0006375500000000, -0.0008480600000000, 0.0001533100000000 ] - [ 0.0005190000000000, 0.0008996100000000, 0.0000401400000000 ] - [ 0.0005366900000000, 0.0009259100000000, 0.0000400000000000 ] - [ -0.0010389500000000, 0.0000038300000000, 0.0000397400000000 ] - [ -0.0010704000000000, 0.0000015100000000, 0.0000396400000000 ] - [ -0.0011021200000000, -0.0000259500000000, -0.0001776100000000 ] - [ -0.0010447300000000, 0.0000094900000000, 0.0000905800000000 ] - [ 0.0004792400000000, 0.0008860200000000, -0.0001779600000000 ] - [ 0.0005385000000000, 0.0009178800000000, 0.0000901900000000 ] - [ 0.0008604000000000, -0.0006590300000000, 0.0019609600000000 ] - [ 0.0009294000000000, -0.0007431300000000, 0.0019846100000000 ] - [ -0.0008784700000000, -0.0002220800000000, -0.0013341000000000 ] - [ -0.0008931800000000, -0.0002426000000000, -0.0011472500000000 ] - [ 0.0002867000000000, 0.0008563800000000, -0.0018084600000000 ] - [ 0.0002238300000000, 0.0008826300000000, -0.0011033700000000 ] - [ 0.0005688200000000, -0.0005575700000000, -0.0016745700000000 ] - [ 0.0006374600000000, -0.0006669600000000, -0.0011419200000000 ] - [ 0.0002928800000000, -0.0010206100000000, 0.0008153000000000 ] - [ 0.0002296800000000, -0.0009068600000000, 0.0013476900000000 ] - [ 0.0005422700000000, -0.0006070100000000, 0.0012911400000000 ] - [ 0.0006358900000000, -0.0006488400000000, 0.0012795100000000 ] - [ -0.0008956800000000, -0.0002431300000000, 0.0012647600000000 ] - [ -0.0009012400000000, -0.0002277800000000, 0.0012597000000000 ] - [ 0.0003898700000000, 0.0006739700000000, 0.0014190400000000 ] - [ 0.0003241200000000, 0.0010418200000000, 0.0013853500000000 ] - [ 0.0006522700000000, 0.0006597400000000, -0.0012245300000000 ] - [ 0.0006634200000000, 0.0006474600000000, -0.0012288700000000 ] - [ -0.0010150000000000, 0.0004760100000000, -0.0010703500000000 ] - [ -0.0007340300000000, 0.0002364700000000, -0.0011069400000000 ] - [ -0.0009057000000000, 0.0002988100000000, 0.0006814400000000 ] - [ -0.0009184200000000, 0.0002286400000000, 0.0013849400000000 ] - [ 0.0006791100000000, 0.0006644000000000, 0.0011542500000000 ] - [ 0.0006542100000000, 0.0006619300000000, 0.0013413100000000 ] - [ 0.0002345300000000, -0.0010194400000000, -0.0011983000000000 ] - [ 0.0002436900000000, -0.0009161700000000, -0.0012134100000000 ] - [ 0.0015449700000000, -0.0005986400000000, 0.0035391700000000 ] - [ -0.0007526900000000, 0.0065293200000000, -0.0000026100000000 ] - [ 0.0059515800000000, -0.0025815200000000, -0.0000519800000000 ] - [ 0.0059504300000000, -0.0026134900000000, 0.0000166100000000 ] - [ -0.0054816900000000, -0.0037057800000000, -0.0000172300000000 ] - [ -0.0052020700000000, -0.0038713000000000, 0.0000115700000000 ] - [ 0.0059823400000000, 0.0023359400000000, -0.0000148500000000 ] - [ 0.0059775400000000, 0.0026587800000000, 0.0000108900000000 ] - [ -0.0006915900000000, -0.0064975400000000, -0.0000517600000000 ] - [ -0.0007193900000000, -0.0064826900000000, 0.0000168500000000 ] - [ -0.0101275100000000, 0.0091839000000000, 0.0034196700000000 ] - [ -0.0052172900000000, 0.0038047800000000, -0.0000023000000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008629300000000, -0.0061765200000000, -0.0000322000000000 ] - [ -0.0007786100000000, -0.0061474400000000, 0.0000502900000000 ] - [ 0.0068420700000000, 0.0160796300000000, 0.0186932300000000 ] - [ -0.0048174400000000, 0.0037651000000000, 0.0001580600000000 ] - [ 0.0056563500000000, 0.0023616600000000, -0.0000307200000000 ] - [ 0.0056329900000000, 0.0023923100000000, 0.0000165000000000 ] - [ -0.0047026500000000, -0.0038366600000000, 0.0000118400000000 ] - [ -0.0048959800000000, -0.0036742200000000, -0.0000180600000000 ] - [ -0.0008141800000000, 0.0061628900000000, -0.0000056500000000 ] - [ -0.0007514100000000, 0.0061081100000000, -0.0000162300000000 ] - [ 0.0058701600000000, -0.0026012200000000, 0.0001538200000000 ] - [ 0.0056647400000000, -0.0023996200000000, 0.0000300600000000 ] - [ -0.0016832500000000, 0.0012043700000000, -0.0000064100000000 ] - [ -0.0017065600000000, 0.0012521200000000, -0.0000424100000000 ] - [ 0.0023141300000000, 0.0004968600000000, 0.0002659500000000 ] - [ 0.0019719400000000, 0.0008262900000000, 0.0000551300000000 ] - [ -0.0000829300000000, -0.0021153700000000, -0.0000433300000000 ] - [ -0.0002346600000000, -0.0020912900000000, 0.0000093200000000 ] - [ 0.0022566800000000, -0.0005284000000000, -0.0001172500000000 ] - [ 0.0019524700000000, -0.0008180300000000, -0.0000038800000000 ] - [ -0.0016090600000000, -0.0018805500000000, 0.0003901900000000 ] - [ -0.0016754500000000, -0.0014089800000000, -0.0003321700000000 ] - [ -0.0002938900000000, 0.0021175500000000, 0.0000090200000000 ] - [ -0.0002736900000000, 0.0021317700000000, 0.0000026800000000 ] - [ -0.0047313700000000, 0.0003583400000000, -0.0003326700000000 ] - [ -0.0051869300000000, 0.0003572200000000, 0.0000149100000000 ] - [ 0.0030006700000000, 0.0036252300000000, 0.0002271800000000 ] - [ 0.0028737700000000, 0.0040515900000000, -0.0004852800000000 ] - [ 0.0022347800000000, -0.0046161100000000, -0.0000080900000000 ] - [ 0.0022650100000000, -0.0046207500000000, -0.0000046300000000 ] - [ 0.0178229500000000, 0.0077097900000000, 0.0217897100000000 ] - [ 0.0029564500000000, -0.0041268600000000, 0.0001399700000000 ] - [ -0.0052246600000000, -0.0004019700000000, -0.0000498100000000 ] - [ -0.0051797300000000, -0.0003676500000000, 0.0000047100000000 ] - [ 0.0020726400000000, 0.0045564100000000, -0.0000448800000000 ] - [ 0.0022480900000000, 0.0046123500000000, 0.0000130800000000 ] - [ 0.0014201100000000, 0.0011521200000000, -0.0000352200000000 ] - [ -0.0000030900000000, -0.0000090400000000, -0.0001549800000000 ] - [ -0.0000151400000000, 0.0000627700000000, 0.0000861200000000 ] - [ 0.0001850900000000, 0.0000295200000000, 0.0001598200000000 ] - [ -0.0000499700000000, -0.0000232900000000, 0.0001931200000000 ] - [ -0.0000311100000000, -0.0000093000000000, 0.0001773900000000 ] - [ -0.0000431000000000, -0.0000121800000000, -0.0001822300000000 ] - [ -0.0000493100000000, -0.0000285000000000, -0.0001896100000000 ] - [ 0.0016785300000000, 0.0008904900000000, 0.0000918700000000 ] - [ 0.0000219000000000, -0.0000124300000000, 0.0000314400000000 ] - [ 0.0002247100000000, 0.0000355400000000, -0.0000232300000000 ] - [ 0.0000434300000000, 0.0000135700000000, -0.0000848800000000 ] - [ -0.0050786700000000, -0.0059262600000000, 0.0022461900000000 ] - [ -0.0067295300000000, -0.0025546800000000, -0.0000236900000000 ] - [ 0.0057286200000000, -0.0046092500000000, 0.0000263100000000 ] - [ 0.0055857500000000, -0.0045506600000000, -0.0000002000000000 ] - [ 0.0011867400000000, 0.0071099300000000, 0.0000077400000000 ] - [ 0.0011705000000000, 0.0070632900000000, 0.0000129400000000 ] - [ -0.0067419800000000, 0.0027873100000000, 0.0000633100000000 ] - [ -0.0067073500000000, 0.0026303000000000, -0.0000146200000000 ] - [ 0.0033492400000000, -0.0096731600000000, -0.0031595800000000 ] - [ 0.0011717700000000, -0.0071128700000000, -0.0000556800000000 ] - [ 0.0056055400000000, 0.0045870500000000, -0.0000116800000000 ] - [ 0.0055680100000000, 0.0045718300000000, 0.0000109800000000 ] - [ 0.0005259200000000, -0.0009004200000000, 0.0000184000000000 ] - [ 0.0005425200000000, -0.0009144400000000, 0.0000037100000000 ] - [ 0.0004689600000000, 0.0008845200000000, -0.0001166400000000 ] - [ 0.0004735800000000, 0.0010400500000000, 0.0001657900000000 ] - [ -0.0010511300000000, -0.0000127100000000, -0.0001051400000000 ] - [ -0.0010796700000000, -0.0000120800000000, -0.0000175000000000 ] - [ -0.0011566000000000, 0.0001448000000000, 0.0001343900000000 ] - [ -0.0010445400000000, 0.0000070400000000, 0.0000031900000000 ] - [ 0.0004251700000000, 0.0008299500000000, 0.0000088600000000 ] - [ 0.0004528300000000, 0.0008865300000000, 0.0000197700000000 ] - [ 0.0005334500000000, -0.0008957600000000, -0.0000008100000000 ] - [ 0.0005335100000000, -0.0009286600000000, 0.0000047500000000 ] - [ -0.0374851400000000, -0.0123817600000000, -0.0411979400000000 ] - [ -0.0009192100000000, -0.0002727500000000, -0.0011602800000000 ] - [ 0.0002781900000000, 0.0009360200000000, -0.0012246600000000 ] - [ 0.0002403300000000, 0.0009062700000000, -0.0012421200000000 ] - [ 0.0008192800000000, -0.0006270900000000, -0.0011912400000000 ] - [ 0.0006718500000000, -0.0006606800000000, -0.0012530300000000 ] - [ 0.0003426700000000, -0.0009234000000000, 0.0013114400000000 ] - [ 0.0002494600000000, -0.0008977200000000, 0.0012500700000000 ] - [ 0.0006565400000000, -0.0006829800000000, 0.0012332000000000 ] - [ 0.0006504200000000, -0.0006738200000000, 0.0012455500000000 ] - [ -0.0018504600000000, -0.0009533000000000, 0.0009185700000000 ] - [ -0.0017260000000000, -0.0011635700000000, 0.0008287500000000 ] - [ 0.0002451900000000, 0.0009174700000000, 0.0012433900000000 ] - [ 0.0002386900000000, 0.0009082000000000, 0.0012479900000000 ] - [ 0.0006569000000000, 0.0006566800000000, -0.0012437700000000 ] - [ 0.0006626500000000, 0.0006535600000000, -0.0012544600000000 ] - [ -0.0009925800000000, 0.0001976300000000, -0.0014267200000000 ] - [ -0.0009961300000000, 0.0004143800000000, -0.0009936100000000 ] - [ -0.0011199500000000, 0.0002859500000000, 0.0012828000000000 ] - [ -0.0009973600000000, 0.0002246200000000, 0.0012648000000000 ] - [ 0.0006669500000000, 0.0006596400000000, 0.0012735100000000 ] - [ 0.0006641900000000, 0.0006555600000000, 0.0012449000000000 ] - [ 0.0002621500000000, -0.0008567700000000, -0.0012574200000000 ] - [ 0.0001960600000000, -0.0008953000000000, -0.0012750400000000 ] - [ -0.0006327900000000, 0.0064989300000000, -0.0000121900000000 ] - [ -0.0006787700000000, 0.0064928900000000, -0.0000009500000000 ] - [ 0.0078638600000000, -0.0064587300000000, 0.0028798400000000 ] - [ 0.0059060800000000, -0.0025924000000000, -0.0000105600000000 ] - [ -0.0052517600000000, -0.0038349600000000, 0.0000047500000000 ] - [ -0.0052402800000000, -0.0038858600000000, 0.0000023500000000 ] - [ 0.0072054400000000, 0.0008554800000000, -0.0022210400000000 ] - [ 0.0059786000000000, 0.0025774300000000, -0.0000461700000000 ] - [ -0.0006509700000000, -0.0063107400000000, 0.0000400600000000 ] - [ -0.0007003500000000, -0.0064053400000000, -0.0000103300000000 ] - [ -0.0052121900000000, 0.0038817600000000, -0.0000114900000000 ] - [ -0.0052467200000000, 0.0038558500000000, 0.0000087000000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006160700000000, -0.0060318000000000, 0.0000328600000000 ] - [ -0.0007034500000000, -0.0060621700000000, -0.0000472800000000 ] - [ -0.0167142100000000, -0.0085007600000000, -0.0183067700000000 ] - [ -0.0050063200000000, 0.0036205900000000, -0.0001599700000000 ] - [ 0.0056563700000000, 0.0024574300000000, 0.0000314400000000 ] - [ 0.0056792000000000, 0.0024233300000000, -0.0000152900000000 ] - [ -0.0051279000000000, -0.0035495600000000, -0.0000111400000000 ] - [ -0.0049367900000000, -0.0037141700000000, 0.0000184700000000 ] - [ -0.0006727500000000, 0.0060427300000000, 0.0000056900000000 ] - [ -0.0007339200000000, 0.0060967900000000, 0.0000166200000000 ] - [ 0.0054358800000000, -0.0022111100000000, -0.0001564700000000 ] - [ 0.0056445400000000, -0.0024183500000000, -0.0000299100000000 ] - [ -0.0017192900000000, 0.0013828500000000, 0.0000077200000000 ] - [ -0.0016963600000000, 0.0013343900000000, 0.0000430100000000 ] - [ 0.0016289300000000, 0.0011492800000000, -0.0002606200000000 ] - [ 0.0019649100000000, 0.0008271100000000, -0.0000538400000000 ] - [ -0.0004565400000000, -0.0021238300000000, 0.0000438200000000 ] - [ -0.0003042600000000, -0.0021432900000000, -0.0000085000000000 ] - [ 0.0016740500000000, -0.0011211400000000, 0.0001256900000000 ] - [ 0.0019910800000000, -0.0008361000000000, 0.0000066800000000 ] - [ -0.0017921300000000, -0.0007165800000000, -0.0003763300000000 ] - [ -0.0017256200000000, -0.0011727500000000, 0.0003360600000000 ] - [ -0.0002423400000000, 0.0021183000000000, -0.0000081100000000 ] - [ -0.0002614500000000, 0.0021051800000000, -0.0000011700000000 ] - [ -0.0055459300000000, 0.0003150600000000, 0.0003296900000000 ] - [ -0.0051002900000000, 0.0003166300000000, -0.0000152300000000 ] - [ 0.0027344500000000, 0.0049659800000000, -0.0002473000000000 ] - [ 0.0028555600000000, 0.0045162800000000, 0.0004826200000000 ] - [ 0.0023285400000000, -0.0046358000000000, 0.0000086300000000 ] - [ 0.0022974000000000, -0.0046318800000000, 0.0000047500000000 ] - [ -0.0121245500000000, -0.0165142400000000, -0.0222987800000000 ] - [ 0.0027671300000000, -0.0044448300000000, -0.0001387300000000 ] - [ -0.0050716200000000, -0.0002750900000000, 0.0000504300000000 ] - [ -0.0051145200000000, -0.0003060700000000, -0.0000047700000000 ] - [ 0.0024832600000000, 0.0046894800000000, 0.0000449300000000 ] - [ 0.0023112800000000, 0.0046348200000000, -0.0000143000000000 ] - [ -0.0013927900000000, -0.0011255800000000, -0.0003268600000000 ] - [ 0.0000025400000000, 0.0000082800000000, -0.0002125300000000 ] - [ 0.0000140600000000, -0.0000619300000000, 0.0002796500000000 ] - [ -0.0001890300000000, -0.0000309500000000, 0.0002075100000000 ] - [ 0.0000490400000000, 0.0000228000000000, 0.0001746700000000 ] - [ 0.0000302900000000, 0.0000094400000000, 0.0001903300000000 ] - [ 0.0000423700000000, 0.0000129100000000, -0.0001847500000000 ] - [ 0.0000484900000000, 0.0000280100000000, -0.0001777200000000 ] - [ -0.0017201100000000, -0.0009214000000000, -0.0000959200000000 ] - [ -0.0000237300000000, 0.0000079300000000, -0.0000301100000000 ] - [ -0.0002233600000000, -0.0000400200000000, 0.0000242400000000 ] - [ -0.0000450100000000, -0.0000186900000000, 0.0000872800000000 ] - [ -0.0084073100000000, 0.0008969100000000, -0.0023240500000000 ] - [ -0.0067144900000000, -0.0025362600000000, 0.0000234200000000 ] - [ 0.0053928200000000, -0.0044942300000000, -0.0000211300000000 ] - [ 0.0055316800000000, -0.0045508800000000, 0.0000027500000000 ] - [ 0.0011492500000000, 0.0070844500000000, -0.0000057600000000 ] - [ 0.0011684000000000, 0.0071324600000000, -0.0000118700000000 ] - [ -0.0067000400000000, 0.0022880500000000, -0.0000642900000000 ] - [ -0.0067341800000000, 0.0024490200000000, 0.0000170400000000 ] - [ -0.0010423000000000, -0.0044533000000000, 0.0032598500000000 ] - [ 0.0011430500000000, -0.0070766100000000, 0.0000571000000000 ] - [ 0.0055181500000000, 0.0045354800000000, 0.0000127700000000 ] - [ 0.0055563900000000, 0.0045513500000000, -0.0000099400000000 ] - [ 0.0005306500000000, -0.0009217500000000, -0.0000193600000000 ] - [ 0.0005143500000000, -0.0009073200000000, -0.0000045000000000 ] - [ 0.0005851600000000, 0.0009423100000000, 0.0001166200000000 ] - [ 0.0005854300000000, 0.0007859500000000, -0.0001675300000000 ] - [ -0.0010553300000000, 0.0000153900000000, 0.0000995500000000 ] - [ -0.0010288500000000, 0.0000160100000000, 0.0000190400000000 ] - [ -0.0009635100000000, -0.0001303300000000, -0.0001301900000000 ] - [ -0.0010617200000000, -0.0000019800000000, -0.0000021400000000 ] - [ 0.0006352600000000, 0.0010036300000000, -0.0000087000000000 ] - [ 0.0006041100000000, 0.0009425900000000, -0.0000192300000000 ] - [ 0.0005236100000000, -0.0009257700000000, 0.0000024400000000 ] - [ 0.0005233600000000, -0.0008927900000000, -0.0000027600000000 ] - [ 0.0357902600000000, 0.0118852400000000, 0.0387299800000000 ] - [ -0.0008753400000000, -0.0002030200000000, -0.0013289800000000 ] - [ 0.0001998300000000, 0.0008569300000000, -0.0012633700000000 ] - [ 0.0002376300000000, 0.0008865900000000, -0.0012457100000000 ] - [ 0.0004890400000000, -0.0006928500000000, -0.0012986100000000 ] - [ 0.0006368400000000, -0.0006596400000000, -0.0012369600000000 ] - [ 0.0001489400000000, -0.0008747100000000, 0.0011782200000000 ] - [ 0.0002350400000000, -0.0008943100000000, 0.0012409300000000 ] - [ 0.0006518600000000, -0.0006371800000000, 0.0012573000000000 ] - [ 0.0006574200000000, -0.0006466000000000, 0.0012460400000000 ] - [ 0.0000439000000000, 0.0004783000000000, 0.0015760700000000 ] - [ -0.0000560900000000, 0.0006934600000000, 0.0016631500000000 ] - [ 0.0002329500000000, 0.0008762000000000, 0.0012460500000000 ] - [ 0.0002394900000000, 0.0008845800000000, 0.0012409800000000 ] - [ 0.0006560600000000, 0.0006537500000000, -0.0012439600000000 ] - [ 0.0006511700000000, 0.0006568300000000, -0.0012336400000000 ] - [ -0.0008019800000000, 0.0002783700000000, -0.0010614400000000 ] - [ -0.0008054800000000, 0.0000628900000000, -0.0014939400000000 ] - [ -0.0006839300000000, 0.0001913600000000, 0.0012075300000000 ] - [ -0.0008009800000000, 0.0002485900000000, 0.0012266400000000 ] - [ 0.0006469200000000, 0.0006510200000000, 0.0012161300000000 ] - [ 0.0006495800000000, 0.0006549700000000, 0.0012443500000000 ] - [ 0.0002220300000000, -0.0009346200000000, -0.0012287200000000 ] - [ 0.0002893700000000, -0.0008961300000000, -0.0012141800000000 ] - [ -0.0008091800000000, 0.0064530100000000, 0.0000092600000000 ] - [ -0.0007609900000000, 0.0064587500000000, -0.0000001700000000 ] - [ 0.0040916600000000, 0.0011635800000000, -0.0027923900000000 ] - [ 0.0060160500000000, -0.0026399000000000, 0.0000127000000000 ] - [ -0.0052387100000000, -0.0038690100000000, -0.0000040400000000 ] - [ -0.0052511200000000, -0.0038179500000000, -0.0000018400000000 ] - [ 0.0047324900000000, 0.0043249900000000, 0.0021431600000000 ] - [ 0.0059572300000000, 0.0026515600000000, 0.0000441700000000 ] - [ -0.0007738300000000, -0.0066249900000000, -0.0000381400000000 ] - [ -0.0007260000000000, -0.0065332800000000, 0.0000109100000000 ] - [ -0.0052791700000000, 0.0038291100000000, 0.0000116500000000 ] - [ -0.0052459400000000, 0.0038542300000000, -0.0000086300000000 ]- atom: 73 displacement: [ -0.0049999999944488, 0.0086602540410494, 0.0000000000000000 ] forces: - [ -0.0007183500000000, -0.0060643200000000, 0.0000283200000000 ] - [ -0.0007233200000000, -0.0060765700000000, -0.0000192400000000 ] - [ -0.0002106300000000, 0.0053565600000000, 0.0054572400000000 ] - [ -0.0048289200000000, 0.0036765900000000, -0.0000521500000000 ] - [ 0.0056090600000000, 0.0022981000000000, -0.0000349100000000 ] - [ 0.0056560300000000, 0.0024012200000000, 0.0000212800000000 ] - [ -0.0051912600000000, -0.0029210300000000, 0.0003935900000000 ] - [ -0.0049265200000000, -0.0036275900000000, 0.0000694400000000 ] - [ -0.0006910200000000, 0.0059728400000000, -0.0000020500000000 ] - [ -0.0007362300000000, 0.0060824400000000, 0.0000027000000000 ] - [ 0.0055358200000000, -0.0020865900000000, -0.0002166200000000 ] - [ 0.0056776200000000, -0.0024090400000000, 0.0000163500000000 ] - [ -0.0016381500000000, 0.0011690700000000, 0.0000354400000000 ] - [ -0.0016902300000000, 0.0012958400000000, 0.0000163200000000 ] - [ 0.0017325000000000, 0.0012838200000000, -0.0002806700000000 ] - [ 0.0019855200000000, 0.0008318100000000, -0.0000108800000000 ] - [ -0.0004988900000000, -0.0017678800000000, 0.0003372000000000 ] - [ -0.0002860700000000, -0.0020906400000000, 0.0000657700000000 ] - [ 0.0014127700000000, -0.0009069200000000, 0.0002495800000000 ] - [ 0.0019026800000000, -0.0007922400000000, -0.0000980100000000 ] - [ -0.0007278500000000, -0.0008276700000000, -0.0008101900000000 ] - [ -0.0016859800000000, -0.0012840900000000, 0.0001812400000000 ] - [ -0.0002777200000000, 0.0020892000000000, -0.0000185100000000 ] - [ -0.0002810600000000, 0.0020943200000000, -0.0000251200000000 ] - [ -0.0057097100000000, 0.0003050500000000, 0.0003282500000000 ] - [ -0.0051316200000000, 0.0003384300000000, -0.0000408100000000 ] - [ 0.0041197200000000, 0.0048632800000000, -0.0010583500000000 ] - [ 0.0028888200000000, 0.0043933900000000, 0.0003030100000000 ] - [ 0.0022813100000000, -0.0046558300000000, 0.0000074000000000 ] - [ 0.0022824200000000, -0.0046373600000000, -0.0000292000000000 ] - [ 0.0064540900000000, -0.0045908900000000, 0.0042780500000000 ] - [ 0.0029383800000000, -0.0043029400000000, 0.0000089600000000 ] - [ -0.0052204100000000, -0.0004199700000000, -0.0000222000000000 ] - [ -0.0051546500000000, -0.0003355000000000, 0.0000477000000000 ] - [ 0.0023379600000000, 0.0046808400000000, 0.0000269600000000 ] - [ 0.0022913700000000, 0.0046354500000000, 0.0000225800000000 ] - [ 0.0003830400000000, -0.0000553000000000, -0.0002005000000000 ] - [ 0.0000032600000000, 0.0000041400000000, -0.0001751600000000 ] - [ 0.0000897300000000, -0.0000934600000000, 0.0001569500000000 ] - [ -0.0000416800000000, 0.0001336400000000, 0.0001660200000000 ] - [ -0.0000739400000000, 0.0000669000000000, 0.0002038900000000 ] - [ -0.0000044400000000, 0.0000241500000000, 0.0001739400000000 ] - [ -0.0000283600000000, 0.0000390300000000, -0.0001991700000000 ] - [ -0.0000120900000000, 0.0000495700000000, -0.0001802200000000 ] - [ 0.0000349400000000, -0.0002592400000000, 0.0000391200000000 ] - [ -0.0000315400000000, -0.0000114400000000, 0.0000048900000000 ] - [ -0.0001463500000000, 0.0000620100000000, -0.0000393000000000 ] - [ 0.0000622100000000, -0.0001229900000000, -0.0000698600000000 ] - [ -0.0097683200000000, 0.0008691700000000, -0.0032438900000000 ] - [ -0.0067504300000000, -0.0025152700000000, -0.0000111600000000 ] - [ 0.0054898300000000, -0.0045233600000000, -0.0000106100000000 ] - [ 0.0055572300000000, -0.0045576600000000, -0.0000115900000000 ] - [ 0.0012198900000000, 0.0071826000000000, 0.0000284900000000 ] - [ 0.0011737800000000, 0.0070984100000000, 0.0000064400000000 ] - [ -0.0067683800000000, 0.0027661800000000, 0.0001169000000000 ] - [ -0.0067265300000000, 0.0024985100000000, -0.0000002600000000 ] - [ -0.0039786200000000, -0.0027063400000000, 0.0056216400000000 ] - [ 0.0011488000000000, -0.0070716200000000, -0.0000020600000000 ] - [ 0.0055109700000000, 0.0045160700000000, 0.0000088100000000 ] - [ 0.0055454100000000, 0.0045537000000000, -0.0000079700000000 ] - [ 0.0005385000000000, -0.0008964300000000, 0.0000036100000000 ] - [ 0.0005263900000000, -0.0009061300000000, -0.0000070400000000 ] - [ 0.0004555800000000, 0.0008757400000000, -0.0001520100000000 ] - [ 0.0005437000000000, 0.0008439000000000, -0.0000850700000000 ] - [ -0.0010213700000000, 0.0000011400000000, -0.0000095700000000 ] - [ -0.0010402700000000, 0.0000232800000000, 0.0000002200000000 ] - [ -0.0010479700000000, -0.0001881900000000, -0.0000480900000000 ] - [ -0.0010777400000000, -0.0000157300000000, 0.0000139800000000 ] - [ 0.0005300700000000, 0.0005100800000000, 0.0000484800000000 ] - [ 0.0005727900000000, 0.0009251100000000, -0.0000159900000000 ] - [ 0.0005194200000000, -0.0009218400000000, 0.0000064200000000 ] - [ 0.0005379200000000, -0.0009107300000000, -0.0000094800000000 ] - [ 0.0069034300000000, -0.0185995900000000, -0.0117543300000000 ] - [ -0.0009165700000000, -0.0002010300000000, -0.0012251300000000 ] - [ 0.0003013800000000, 0.0009880200000000, -0.0011880400000000 ] - [ 0.0002388000000000, 0.0009061700000000, -0.0012616300000000 ] - [ 0.0005520200000000, -0.0006734300000000, -0.0012999000000000 ] - [ 0.0006531000000000, -0.0006593100000000, -0.0012410400000000 ] - [ 0.0000067800000000, -0.0009247500000000, 0.0012131700000000 ] - [ 0.0002157400000000, -0.0009029900000000, 0.0012402900000000 ] - [ 0.0006639300000000, -0.0006473700000000, 0.0012582200000000 ] - [ 0.0006731000000000, -0.0006496400000000, 0.0012407100000000 ] - [ -0.0010511900000000, -0.0002846000000000, 0.0012472300000000 ] - [ -0.0012793200000000, -0.0005577900000000, 0.0011683900000000 ] - [ 0.0002229700000000, 0.0008846000000000, 0.0012515300000000 ] - [ 0.0002204700000000, 0.0008916200000000, 0.0012390500000000 ] - [ 0.0006594800000000, 0.0006582600000000, -0.0012500900000000 ] - [ 0.0006546500000000, 0.0006553800000000, -0.0012420600000000 ] - [ -0.0010026100000000, 0.0002078400000000, -0.0015135100000000 ] - [ -0.0008179000000000, 0.0001014400000000, -0.0014070700000000 ] - [ -0.0008393000000000, 0.0006688900000000, 0.0012791300000000 ] - [ -0.0008396200000000, 0.0002391200000000, 0.0012242600000000 ] - [ 0.0006582200000000, 0.0006560900000000, 0.0012522800000000 ] - [ 0.0006589000000000, 0.0006580700000000, 0.0012430600000000 ] - [ 0.0002588100000000, -0.0009410600000000, -0.0012912700000000 ] - [ 0.0002581500000000, -0.0008633600000000, -0.0012434500000000 ] - [ -0.0007485300000000, 0.0065274300000000, 0.0000120100000000 ] - [ -0.0007477200000000, 0.0064784200000000, -0.0000145100000000 ] - [ 0.0019974700000000, 0.0010490100000000, -0.0042835800000000 ] - [ 0.0059638200000000, -0.0026058300000000, -0.0000142500000000 ] - [ -0.0051812700000000, -0.0038274600000000, 0.0000017400000000 ] - [ -0.0052341000000000, -0.0038429200000000, 0.0000079600000000 ] - [ 0.0022431200000000, 0.0058334800000000, 0.0039882200000000 ] - [ 0.0059871900000000, 0.0026129400000000, 0.0000067300000000 ] - [ -0.0007418300000000, -0.0062771600000000, 0.0000417200000000 ] - [ -0.0007110300000000, -0.0064679500000000, 0.0000002500000000 ] - [ -0.0053161100000000, 0.0037990000000000, 0.0000216200000000 ] - [ -0.0052673100000000, 0.0038516700000000, -0.0000070100000000 ]- atom: 73 displacement: [ 0.0049999999944488, -0.0086602540410494, 0.0000000000000000 ] forces: - [ -0.0007627400000000, -0.0061446600000000, -0.0000277800000000 ] - [ -0.0007594300000000, -0.0061322800000000, 0.0000214200000000 ] - [ -0.0096300000000000, 0.0019389600000000, -0.0054953100000000 ] - [ -0.0049958100000000, 0.0037089800000000, 0.0000544100000000 ] - [ 0.0057039300000000, 0.0025205800000000, 0.0000362200000000 ] - [ 0.0056560200000000, 0.0024134300000000, -0.0000192200000000 ] - [ -0.0046431500000000, -0.0044789800000000, -0.0004001300000000 ] - [ -0.0049057600000000, -0.0037619200000000, -0.0000695100000000 ] - [ -0.0007955400000000, 0.0062305100000000, 0.0000030600000000 ] - [ -0.0007498500000000, 0.0061222000000000, -0.0000024300000000 ] - [ 0.0057702700000000, -0.0027256700000000, 0.0002109600000000 ] - [ 0.0056314700000000, -0.0024075500000000, -0.0000152800000000 ] - [ -0.0017638500000000, 0.0014180400000000, -0.0000357000000000 ] - [ -0.0017123400000000, 0.0012907500000000, -0.0000154100000000 ] - [ 0.0022124700000000, 0.0003624200000000, 0.0002891100000000 ] - [ 0.0019520200000000, 0.0008210600000000, 0.0000116200000000 ] - [ -0.0000406000000000, -0.0024574800000000, -0.0003321400000000 ] - [ -0.0002529300000000, -0.0021433000000000, -0.0000644400000000 ] - [ 0.0025288800000000, -0.0007467400000000, -0.0002428000000000 ] - [ 0.0020407000000000, -0.0008616400000000, 0.0001007900000000 ] - [ -0.0026696400000000, -0.0017592300000000, 0.0008177100000000 ] - [ -0.0017146100000000, -0.0012962000000000, -0.0001762300000000 ] - [ -0.0002586700000000, 0.0021470800000000, 0.0000191600000000 ] - [ -0.0002543200000000, 0.0021424800000000, 0.0000267500000000 ] - [ -0.0045771200000000, 0.0003678500000000, -0.0003322900000000 ] - [ -0.0051551100000000, 0.0003349500000000, 0.0000407500000000 ] - [ 0.0016085300000000, 0.0037093200000000, 0.0010520800000000 ] - [ 0.0028397100000000, 0.0041730700000000, -0.0003066600000000 ] - [ 0.0022826500000000, -0.0045960000000000, -0.0000064600000000 ] - [ 0.0022807900000000, -0.0046152300000000, 0.0000294200000000 ] - [ -0.0006725200000000, -0.0038920200000000, -0.0041871600000000 ] - [ 0.0027864300000000, -0.0042701200000000, -0.0000095800000000 ] - [ -0.0050755400000000, -0.0002578100000000, 0.0000221900000000 ] - [ -0.0051390800000000, -0.0003375200000000, -0.0000483400000000 ] - [ 0.0022208000000000, 0.0045660000000000, -0.0000271300000000 ] - [ 0.0022688700000000, 0.0046109400000000, -0.0000232700000000 ] - [ -0.0003905300000000, 0.0000495700000000, -0.0001613300000000 ] - [ -0.0000039300000000, -0.0000050000000000, -0.0001921700000000 ] - [ -0.0000896500000000, 0.0000921200000000, 0.0002088400000000 ] - [ 0.0000373300000000, -0.0001357500000000, 0.0002001100000000 ] - [ 0.0000738200000000, -0.0000678900000000, 0.0001637500000000 ] - [ 0.0000035900000000, -0.0000239800000000, 0.0001935200000000 ] - [ 0.0000277100000000, -0.0000388400000000, -0.0001675900000000 ] - [ 0.0000112600000000, -0.0000493800000000, -0.0001871500000000 ] - [ -0.0000279600000000, 0.0002567800000000, -0.0000431900000000 ] - [ 0.0000299000000000, 0.0000070300000000, -0.0000035900000000 ] - [ 0.0001478000000000, -0.0000656000000000, 0.0000410100000000 ] - [ -0.0000642500000000, 0.0001192500000000, 0.0000719700000000 ] - [ -0.0037930400000000, -0.0058703900000000, 0.0030812400000000 ] - [ -0.0066941200000000, -0.0025753800000000, 0.0000111600000000 ] - [ 0.0056279400000000, -0.0045772100000000, 0.0000154800000000 ] - [ 0.0055603400000000, -0.0045437300000000, 0.0000139900000000 ] - [ 0.0011184100000000, 0.0070117400000000, -0.0000285900000000 ] - [ 0.0011649700000000, 0.0070969400000000, -0.0000051800000000 ] - [ -0.0066715800000000, 0.0023101200000000, -0.0001201700000000 ] - [ -0.0067148500000000, 0.0025811100000000, 0.0000023600000000 ] - [ 0.0061521000000000, -0.0113455000000000, -0.0053641900000000 ] - [ 0.0011666800000000, -0.0071181200000000, 0.0000036200000000 ] - [ 0.0056129400000000, 0.0046073900000000, -0.0000077200000000 ] - [ 0.0055786100000000, 0.0045695100000000, 0.0000090300000000 ] - [ 0.0005182500000000, -0.0009257700000000, -0.0000038400000000 ] - [ 0.0005305900000000, -0.0009157800000000, 0.0000060900000000 ] - [ 0.0005978000000000, 0.0009533000000000, 0.0001484500000000 ] - [ 0.0005148700000000, 0.0009827700000000, 0.0000827900000000 ] - [ -0.0010871300000000, 0.0000027100000000, 0.0000083800000000 ] - [ -0.0010667800000000, -0.0000191200000000, -0.0000007200000000 ] - [ -0.0010712600000000, 0.0002024600000000, 0.0000488700000000 ] - [ -0.0010286300000000, 0.0000206500000000, -0.0000126900000000 ] - [ 0.0005352700000000, 0.0013225000000000, -0.0000495100000000 ] - [ 0.0004840400000000, 0.0009039800000000, 0.0000160300000000 ] - [ 0.0005381500000000, -0.0008994400000000, -0.0000047100000000 ] - [ 0.0005189100000000, -0.0009111200000000, 0.0000117700000000 ] - [ -0.0087236400000000, 0.0181546200000000, 0.0090604800000000 ] - [ -0.0008781200000000, -0.0002747200000000, -0.0012641900000000 ] - [ 0.0001769700000000, 0.0008053900000000, -0.0012997400000000 ] - [ 0.0002390900000000, 0.0008867400000000, -0.0012264100000000 ] - [ 0.0007562400000000, -0.0006467900000000, -0.0011900100000000 ] - [ 0.0006555400000000, -0.0006610100000000, -0.0012490700000000 ] - [ 0.0004817500000000, -0.0008743300000000, 0.0012784700000000 ] - [ 0.0002688200000000, -0.0008891100000000, 0.0012504400000000 ] - [ 0.0006442400000000, -0.0006729200000000, 0.0012328400000000 ] - [ 0.0006351400000000, -0.0006707800000000, 0.0012507200000000 ] - [ -0.0007585600000000, -0.0002006600000000, 0.0012448300000000 ] - [ -0.0005061300000000, 0.0001008600000000, 0.0013239700000000 ] - [ 0.0002549600000000, 0.0009091000000000, 0.0012378600000000 ] - [ 0.0002577700000000, 0.0009014100000000, 0.0012499800000000 ] - [ 0.0006532500000000, 0.0006520600000000, -0.0012378100000000 ] - [ 0.0006590200000000, 0.0006553400000000, -0.0012462200000000 ] - [ -0.0007934500000000, 0.0002647500000000, -0.0009711500000000 ] - [ -0.0009830400000000, 0.0003744400000000, -0.0010798700000000 ] - [ -0.0009760200000000, -0.0002503500000000, 0.0012163500000000 ] - [ -0.0009585100000000, 0.0002343500000000, 0.0012676100000000 ] - [ 0.0006557500000000, 0.0006546700000000, 0.0012369000000000 ] - [ 0.0006547600000000, 0.0006526200000000, 0.0012464100000000 ] - [ 0.0002276600000000, -0.0008514400000000, -0.0011980200000000 ] - [ 0.0002270600000000, -0.0009277900000000, -0.0012455300000000 ] - [ -0.0006915100000000, 0.0064230900000000, -0.0000147400000000 ] - [ -0.0006922100000000, 0.0064728800000000, 0.0000134000000000 ] - [ 0.0100561300000000, -0.0063782300000000, 0.0044869000000000 ] - [ 0.0059585700000000, -0.0026265300000000, 0.0000162700000000 ] - [ -0.0053101300000000, -0.0038756400000000, -0.0000007300000000 ] - [ -0.0052571100000000, -0.0038606700000000, -0.0000074200000000 ] - [ 0.0098166600000000, -0.0007340800000000, -0.0042061300000000 ] - [ 0.0059474600000000, 0.0026167600000000, -0.0000092800000000 ] - [ -0.0006849000000000, -0.0066577700000000, -0.0000375600000000 ] - [ -0.0007153100000000, -0.0064710000000000, 0.0000003700000000 ] - [ -0.0051756800000000, 0.0039103400000000, -0.0000214100000000 ] - [ -0.0052250300000000, 0.0038582100000000, 0.0000070200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008359500000000, -0.0060356900000000, 0.0001446500000000 ] - [ -0.0007364100000000, -0.0061083000000000, -0.0001031500000000 ] - [ 0.0164494900000000, 0.0238268200000000, 0.0430715800000000 ] - [ -0.0050809800000000, 0.0036213200000000, -0.0003233200000000 ] - [ 0.0055884400000000, 0.0022752300000000, 0.0001630700000000 ] - [ 0.0056932600000000, 0.0024128900000000, -0.0000996900000000 ] - [ -0.0050534200000000, -0.0035377900000000, 0.0007493400000000 ] - [ -0.0049673600000000, -0.0037163800000000, -0.0001241800000000 ] - [ -0.0007582400000000, 0.0061456900000000, 0.0000151200000000 ] - [ -0.0007508400000000, 0.0060988400000000, -0.0001282500000000 ] - [ 0.0057948200000000, -0.0023685600000000, 0.0003636400000000 ] - [ 0.0056423000000000, -0.0024042300000000, -0.0000422300000000 ] - [ -0.0018119500000000, 0.0014563400000000, 0.0000228700000000 ] - [ -0.0016968800000000, 0.0012792700000000, -0.0001254900000000 ] - [ 0.0021822100000000, 0.0006242400000000, 0.0004945600000000 ] - [ 0.0019603300000000, 0.0008240800000000, -0.0000720300000000 ] - [ -0.0002513000000000, -0.0024988400000000, 0.0006083100000000 ] - [ -0.0002986800000000, -0.0021160200000000, -0.0001112600000000 ] - [ 0.0014709600000000, -0.0009519600000000, 0.0001497000000000 ] - [ 0.0019255400000000, -0.0007861200000000, -0.0001879800000000 ] - [ -0.0020853600000000, -0.0013089700000000, -0.0000493000000000 ] - [ -0.0016830200000000, -0.0013726500000000, -0.0002987900000000 ] - [ -0.0002977100000000, 0.0020424400000000, 0.0000202900000000 ] - [ -0.0003010600000000, 0.0021087900000000, -0.0001143700000000 ] - [ -0.0055240800000000, 0.0003072200000000, 0.0002336700000000 ] - [ -0.0051838200000000, 0.0003766900000000, -0.0001660200000000 ] - [ 0.0018870500000000, 0.0036725100000000, -0.0000324600000000 ] - [ 0.0028776400000000, 0.0041926800000000, -0.0003150400000000 ] - [ 0.0022294500000000, -0.0046703700000000, 0.0000060800000000 ] - [ 0.0022582500000000, -0.0046617500000000, -0.0001179000000000 ] - [ 0.0264917700000000, 0.0130789600000000, 0.0430967800000000 ] - [ 0.0026724600000000, -0.0043352400000000, -0.0003136300000000 ] - [ -0.0051956000000000, -0.0004514100000000, 0.0001523200000000 ] - [ -0.0051137000000000, -0.0003404900000000, -0.0000957700000000 ] - [ 0.0021604400000000, 0.0046751600000000, 0.0001403700000000 ] - [ 0.0022852000000000, 0.0046224300000000, -0.0000900100000000 ] - [ -0.0000374600000000, -0.0000183200000000, -0.0009711700000000 ] - [ -0.0000131500000000, -0.0000088200000000, -0.0000513500000000 ] - [ -0.0001535400000000, -0.0000711400000000, 0.0002971400000000 ] - [ 0.0002438700000000, 0.0001361500000000, 0.0004608700000000 ] - [ 0.0000060100000000, -0.0000099900000000, -0.0000007700000000 ] - [ 0.0000198200000000, -0.0000131200000000, 0.0002900400000000 ] - [ 0.0000140500000000, -0.0000028600000000, -0.0001419400000000 ] - [ 0.0000254200000000, -0.0000144300000000, -0.0001459600000000 ] - [ 0.0000591100000000, 0.0000857800000000, -0.0007958300000000 ] - [ -0.0000177700000000, 0.0000008000000000, 0.0001341300000000 ] - [ 0.0002661700000000, 0.0001247600000000, 0.0003132400000000 ] - [ -0.0002119400000000, -0.0000305100000000, 0.0001269900000000 ] - [ -0.0034231900000000, -0.0078396300000000, 0.0027527300000000 ] - [ -0.0067403700000000, -0.0025066300000000, -0.0000022300000000 ] - [ 0.0054777900000000, -0.0045165700000000, 0.0000077700000000 ] - [ 0.0056013800000000, -0.0045643200000000, 0.0000139100000000 ] - [ 0.0011558900000000, 0.0071257100000000, -0.0000584500000000 ] - [ 0.0011536800000000, 0.0070969800000000, 0.0000141500000000 ] - [ -0.0067015400000000, 0.0021588700000000, -0.0000178800000000 ] - [ -0.0067222700000000, 0.0025870100000000, 0.0000214000000000 ] - [ -0.0053779000000000, -0.0013564800000000, 0.0046834700000000 ] - [ 0.0011934000000000, -0.0071334600000000, 0.0000125100000000 ] - [ 0.0056116100000000, 0.0045606500000000, -0.0000269700000000 ] - [ 0.0055578500000000, 0.0045559300000000, 0.0000165000000000 ] - [ 0.0005553100000000, -0.0009024200000000, -0.0000893600000000 ] - [ 0.0005306900000000, -0.0009150400000000, 0.0000978200000000 ] - [ 0.0006620700000000, 0.0009782800000000, 0.0001735800000000 ] - [ 0.0003322400000000, 0.0011844500000000, 0.0001403600000000 ] - [ -0.0010343000000000, 0.0000040200000000, 0.0000462500000000 ] - [ -0.0010758600000000, -0.0000663500000000, 0.0000341000000000 ] - [ -0.0010092800000000, -0.0000191000000000, -0.0004280700000000 ] - [ -0.0010532000000000, -0.0000126100000000, 0.0001044200000000 ] - [ 0.0004672200000000, 0.0010484800000000, -0.0005630400000000 ] - [ 0.0004968500000000, 0.0009039000000000, 0.0001409600000000 ] - [ 0.0005212000000000, -0.0008943900000000, 0.0000212500000000 ] - [ 0.0005274200000000, -0.0009247600000000, 0.0000160300000000 ] - [ -0.0407897000000000, -0.0353933700000000, -0.1050915100000000 ] - [ -0.0008135600000000, -0.0001667600000000, -0.0010857400000000 ] - [ 0.0001844900000000, 0.0008666900000000, -0.0014321100000000 ] - [ 0.0002433500000000, 0.0009038900000000, -0.0011482900000000 ] - [ 0.0005790900000000, -0.0006819200000000, -0.0014331300000000 ] - [ 0.0006702900000000, -0.0006496400000000, -0.0011493700000000 ] - [ 0.0002746600000000, -0.0009551700000000, 0.0008358400000000 ] - [ 0.0002475100000000, -0.0008991300000000, 0.0013434500000000 ] - [ 0.0006601500000000, -0.0006561400000000, 0.0012934300000000 ] - [ 0.0006525900000000, -0.0006656900000000, 0.0012763700000000 ] - [ -0.0005744800000000, -0.0000548700000000, 0.0031397700000000 ] - [ -0.0004735000000000, 0.0001004900000000, 0.0032713200000000 ] - [ 0.0002265200000000, 0.0008909500000000, 0.0012923700000000 ] - [ 0.0002441600000000, 0.0008939600000000, 0.0012751400000000 ] - [ 0.0006651600000000, 0.0006628600000000, -0.0012145200000000 ] - [ 0.0006631400000000, 0.0006521400000000, -0.0012142600000000 ] - [ -0.0006471600000000, 0.0002808500000000, -0.0009954600000000 ] - [ -0.0010838100000000, 0.0006556400000000, -0.0009972800000000 ] - [ -0.0009397200000000, 0.0002923200000000, 0.0004742800000000 ] - [ -0.0009187500000000, 0.0002226100000000, 0.0014145500000000 ] - [ 0.0006939200000000, 0.0006678800000000, 0.0011623800000000 ] - [ 0.0006559700000000, 0.0006568200000000, 0.0013462800000000 ] - [ 0.0002437000000000, -0.0009311600000000, -0.0012432700000000 ] - [ 0.0001958900000000, -0.0009400700000000, -0.0012435400000000 ] - [ -0.0007611900000000, 0.0064559900000000, 0.0000207700000000 ] - [ -0.0006848500000000, 0.0064614700000000, 0.0000135200000000 ] - [ 0.0107173700000000, -0.0089003000000000, 0.0039201900000000 ] - [ 0.0059432200000000, -0.0025754600000000, 0.0000189600000000 ] - [ -0.0052015100000000, -0.0038213200000000, -0.0000517500000000 ] - [ -0.0052693200000000, -0.0038450900000000, 0.0000062200000000 ] - [ 0.0013677800000000, 0.0066111400000000, 0.0030035200000000 ] - [ 0.0060029500000000, 0.0026087200000000, 0.0000244300000000 ] - [ -0.0007022600000000, -0.0067476400000000, -0.0000120200000000 ] - [ -0.0007006900000000, -0.0064136500000000, 0.0000279800000000 ] - [ -0.0051779900000000, 0.0038662600000000, -0.0000121000000000 ] - [ -0.0052439500000000, 0.0038390300000000, 0.0000155100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006463000000000, -0.0061741000000000, -0.0001416800000000 ] - [ -0.0007454500000000, -0.0061012900000000, 0.0001062600000000 ] - [ -0.0253277900000000, -0.0155368300000000, -0.0415691100000000 ] - [ -0.0047448800000000, 0.0037654400000000, 0.0003258700000000 ] - [ 0.0057236700000000, 0.0025398800000000, -0.0001596700000000 ] - [ 0.0056190000000000, 0.0024030000000000, 0.0001034200000000 ] - [ -0.0047741000000000, -0.0038603500000000, -0.0007538700000000 ] - [ -0.0048671200000000, -0.0036726300000000, 0.0001259800000000 ] - [ -0.0007277100000000, 0.0060587200000000, -0.0000133100000000 ] - [ -0.0007347800000000, 0.0061063700000000, 0.0001308400000000 ] - [ 0.0055134100000000, -0.0024473800000000, -0.0003642700000000 ] - [ 0.0056674600000000, -0.0024141100000000, 0.0000463300000000 ] - [ -0.0015930200000000, 0.0011332500000000, -0.0000183200000000 ] - [ -0.0017073800000000, 0.0013090500000000, 0.0001286200000000 ] - [ 0.0017612500000000, 0.0010231200000000, -0.0004843600000000 ] - [ 0.0019796500000000, 0.0008300100000000, 0.0000750100000000 ] - [ -0.0002904700000000, -0.0017397700000000, -0.0005991800000000 ] - [ -0.0002407100000000, -0.0021214000000000, 0.0001152500000000 ] - [ 0.0024877100000000, -0.0007004500000000, -0.0001416900000000 ] - [ 0.0020196500000000, -0.0008687300000000, 0.0001925500000000 ] - [ -0.0013092500000000, -0.0012705300000000, 0.0000609700000000 ] - [ -0.0017195300000000, -0.0012116600000000, 0.0003031900000000 ] - [ -0.0002395100000000, 0.0021964100000000, -0.0000169700000000 ] - [ -0.0002353500000000, 0.0021307000000000, 0.0001183500000000 ] - [ -0.0047734200000000, 0.0003654000000000, -0.0002329100000000 ] - [ -0.0051047500000000, 0.0002969700000000, 0.0001694800000000 ] - [ 0.0038207400000000, 0.0048700900000000, 0.0000256500000000 ] - [ 0.0028520500000000, 0.0043779400000000, 0.0003141300000000 ] - [ 0.0023355800000000, -0.0045842000000000, -0.0000025900000000 ] - [ 0.0023065200000000, -0.0045933700000000, 0.0001205400000000 ] - [ -0.0218572400000000, -0.0224731700000000, -0.0446270300000000 ] - [ 0.0030522300000000, -0.0042390000000000, 0.0003161100000000 ] - [ -0.0051019700000000, -0.0002229100000000, -0.0001490100000000 ] - [ -0.0051830600000000, -0.0003331800000000, 0.0000983900000000 ] - [ 0.0024017400000000, 0.0045741700000000, -0.0001376000000000 ] - [ 0.0022759200000000, 0.0046260300000000, 0.0000928700000000 ] - [ 0.0000416600000000, 0.0000203300000000, 0.0006117200000000 ] - [ 0.0000133300000000, 0.0000080500000000, -0.0003133600000000 ] - [ 0.0001545800000000, 0.0000701800000000, 0.0000720300000000 ] - [ -0.0002473600000000, -0.0001386800000000, -0.0000921900000000 ] - [ -0.0000070200000000, 0.0000101100000000, 0.0003705700000000 ] - [ -0.0000206900000000, 0.0000131800000000, 0.0000800500000000 ] - [ -0.0000145200000000, 0.0000029600000000, -0.0002226400000000 ] - [ -0.0000269800000000, 0.0000149800000000, -0.0002179700000000 ] - [ -0.0000653700000000, -0.0000929800000000, 0.0007953100000000 ] - [ 0.0000153700000000, -0.0000057000000000, -0.0001302800000000 ] - [ -0.0002653800000000, -0.0001290300000000, -0.0003091300000000 ] - [ 0.0002081900000000, 0.0000259000000000, -0.0001224700000000 ] - [ -0.0101396400000000, 0.0028795500000000, -0.0028414200000000 ] - [ -0.0067060800000000, -0.0025831700000000, 0.0000052100000000 ] - [ 0.0056409200000000, -0.0045861900000000, -0.0000018300000000 ] - [ 0.0055169700000000, -0.0045387900000000, -0.0000087500000000 ] - [ 0.0011823700000000, 0.0070701200000000, 0.0000632200000000 ] - [ 0.0011861400000000, 0.0070992900000000, -0.0000104500000000 ] - [ -0.0067435100000000, 0.0029159200000000, 0.0000183800000000 ] - [ -0.0067205000000000, 0.0024915600000000, -0.0000165400000000 ] - [ 0.0075198200000000, -0.0126501000000000, -0.0045264400000000 ] - [ 0.0011228200000000, -0.0070578400000000, -0.0000086300000000 ] - [ 0.0055127400000000, 0.0045645100000000, 0.0000305100000000 ] - [ 0.0055665700000000, 0.0045685500000000, -0.0000127900000000 ] - [ 0.0005011800000000, -0.0009194600000000, 0.0000909000000000 ] - [ 0.0005259100000000, -0.0009066300000000, -0.0000958500000000 ] - [ 0.0003911800000000, 0.0008502900000000, -0.0001746600000000 ] - [ 0.0007254200000000, 0.0006449300000000, -0.0001373600000000 ] - [ -0.0010719600000000, -0.0000005100000000, -0.0000448800000000 ] - [ -0.0010315600000000, 0.0000704600000000, -0.0000301200000000 ] - [ -0.0010955000000000, 0.0000255100000000, 0.0004321900000000 ] - [ -0.0010526800000000, 0.0000170200000000, -0.0001003000000000 ] - [ 0.0005916300000000, 0.0007864400000000, 0.0005662600000000 ] - [ 0.0005590900000000, 0.0009247600000000, -0.0001381900000000 ] - [ 0.0005358700000000, -0.0009267100000000, -0.0000166700000000 ] - [ 0.0005292900000000, -0.0008966200000000, -0.0000124200000000 ] - [ 0.0391655600000000, 0.0348388100000000, 0.1022130000000000 ] - [ -0.0009817300000000, -0.0003097500000000, -0.0014005400000000 ] - [ 0.0002935900000000, 0.0009268000000000, -0.0010531500000000 ] - [ 0.0002346600000000, 0.0008896200000000, -0.0013368900000000 ] - [ 0.0007295400000000, -0.0006388500000000, -0.0010541500000000 ] - [ 0.0006386400000000, -0.0006711900000000, -0.0013379600000000 ] - [ 0.0002091900000000, -0.0008383800000000, 0.0016573800000000 ] - [ 0.0002372000000000, -0.0008935800000000, 0.0011494700000000 ] - [ 0.0006484400000000, -0.0006648100000000, 0.0012004000000000 ] - [ 0.0006559300000000, -0.0006548900000000, 0.0012172100000000 ] - [ -0.0012310800000000, -0.0004313400000000, -0.0006665300000000 ] - [ -0.0013071100000000, -0.0005606100000000, -0.0007480500000000 ] - [ 0.0002516600000000, 0.0009032100000000, 0.0011993500000000 ] - [ 0.0002340400000000, 0.0008995000000000, 0.0012160400000000 ] - [ 0.0006484800000000, 0.0006477300000000, -0.0012707200000000 ] - [ 0.0006509400000000, 0.0006585600000000, -0.0012704600000000 ] - [ -0.0011467900000000, 0.0001924400000000, -0.0014866400000000 ] - [ -0.0007177200000000, -0.0001812500000000, -0.0014884100000000 ] - [ -0.0008637500000000, 0.0001760700000000, 0.0020189400000000 ] - [ -0.0008797400000000, 0.0002503500000000, 0.0010802800000000 ] - [ 0.0006204900000000, 0.0006431400000000, 0.0013294900000000 ] - [ 0.0006582200000000, 0.0006541500000000, 0.0011455100000000 ] - [ 0.0002410800000000, -0.0008615200000000, -0.0012429500000000 ] - [ 0.0002885600000000, -0.0008526200000000, -0.0012432100000000 ] - [ -0.0006784100000000, 0.0064941300000000, -0.0000196300000000 ] - [ -0.0007545900000000, 0.0064891000000000, -0.0000122800000000 ] - [ 0.0013534200000000, 0.0035079600000000, -0.0037974700000000 ] - [ 0.0059786300000000, -0.0026588700000000, -0.0000153100000000 ] - [ -0.0052889300000000, -0.0038815100000000, 0.0000546300000000 ] - [ -0.0052217000000000, -0.0038572500000000, -0.0000031600000000 ] - [ 0.0106859700000000, -0.0015205900000000, -0.0031147900000000 ] - [ 0.0059316300000000, 0.0026208100000000, -0.0000235600000000 ] - [ -0.0007221200000000, -0.0061859000000000, 0.0000179300000000 ] - [ -0.0007245200000000, -0.0065236100000000, -0.0000247900000000 ] - [ -0.0053145400000000, 0.0038413900000000, 0.0000147200000000 ] - [ -0.0052482200000000, 0.0038690300000000, -0.0000129200000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0084716300000000, 0.0001506500000000, 0.0000000000000000 ] - [ -0.0007205000000000, -0.0060979700000000, 0.0000000000000000 ] - [ -0.0055518800000000, 0.0035995300000000, 0.0000000000000000 ] - [ -0.0049451300000000, 0.0037357200000000, 0.0000000000000000 ] - [ 0.0055345400000000, 0.0023216800000000, 0.0000000000000000 ] - [ 0.0056408300000000, 0.0023757900000000, 0.0000000000000000 ] - [ -0.0049618500000000, -0.0036673600000000, -0.0000512300000000 ] - [ -0.0049618500000000, -0.0036673600000000, 0.0000512300000000 ] - [ -0.0006853100000000, 0.0060215300000000, -0.0000196200000000 ] - [ -0.0006853100000000, 0.0060215300000000, 0.0000196200000000 ] - [ 0.0060494500000000, -0.0022418200000000, -0.0003991300000000 ] - [ 0.0060494500000000, -0.0022418200000000, 0.0003991300000000 ] - [ -0.0043836500000000, 0.0038689100000000, 0.0000000000000000 ] - [ -0.0017339400000000, 0.0012857200000000, 0.0000000000000000 ] - [ 0.0013199700000000, -0.0000557800000000, 0.0000000000000000 ] - [ 0.0020045800000000, 0.0007838200000000, 0.0000000000000000 ] - [ -0.0006042000000000, -0.0026476600000000, 0.0000000000000000 ] - [ -0.0002959500000000, -0.0021701700000000, 0.0000000000000000 ] - [ 0.0019167800000000, -0.0009118800000000, -0.0002830100000000 ] - [ 0.0019167800000000, -0.0009118800000000, 0.0002830100000000 ] - [ -0.0017746100000000, -0.0013145900000000, -0.0000148800000000 ] - [ -0.0017746100000000, -0.0013145900000000, 0.0000148800000000 ] - [ 0.0000204200000000, 0.0021245000000000, 0.0004656000000000 ] - [ 0.0000204200000000, 0.0021245000000000, -0.0004656000000000 ] - [ -0.0025526600000000, -0.0056636100000000, 0.0000000000000000 ] - [ -0.0051517300000000, 0.0003513400000000, 0.0000000000000000 ] - [ 0.0026261200000000, 0.0043259300000000, 0.0000000000000000 ] - [ 0.0028886500000000, 0.0043291900000000, 0.0000000000000000 ] - [ 0.0022458700000000, -0.0046979400000000, 0.0000000000000000 ] - [ 0.0023004200000000, -0.0046426600000000, 0.0000000000000000 ] - [ 0.0027100000000000, -0.0042389600000000, 0.0001305300000000 ] - [ 0.0027100000000000, -0.0042389600000000, -0.0001305300000000 ] - [ -0.0051241400000000, -0.0002826700000000, 0.0000053000000000 ] - [ -0.0051241400000000, -0.0002826700000000, -0.0000053000000000 ] - [ 0.0024459700000000, 0.0047402200000000, 0.0001323000000000 ] - [ 0.0024459700000000, 0.0047402200000000, -0.0001323000000000 ] - [ 0.0004441800000000, -0.0003181400000000, 0.0001817500000000 ] - [ 0.0000260900000000, -0.0000419400000000, -0.0002008100000000 ] - [ 0.0000260900000000, -0.0000419400000000, 0.0002008100000000 ] - [ 0.0004441800000000, -0.0003181400000000, -0.0001817500000000 ] - [ -0.0001041200000000, 0.0001886700000000, 0.0003016800000000 ] - [ 0.0000063600000000, 0.0000730300000000, 0.0001880600000000 ] - [ -0.0001041200000000, 0.0001886700000000, -0.0003016800000000 ] - [ 0.0000063600000000, 0.0000730300000000, -0.0001880600000000 ] - [ -0.0001719900000000, -0.0005279400000000, -0.0004732600000000 ] - [ -0.0000421000000000, -0.0000166800000000, 0.0000082200000000 ] - [ -0.0000421000000000, -0.0000166800000000, -0.0000082200000000 ] - [ -0.0001719900000000, -0.0005279400000000, 0.0004732600000000 ] - [ -0.0067324800000000, -0.0025480200000000, 0.0000464700000000 ] - [ -0.0067324800000000, -0.0025480200000000, -0.0000464700000000 ] - [ 0.0054655000000000, -0.0045345000000000, -0.0000049500000000 ] - [ 0.0054655000000000, -0.0045345000000000, 0.0000049500000000 ] - [ 0.0011531200000000, 0.0070952800000000, -0.0000064400000000 ] - [ 0.0011531200000000, 0.0070952800000000, 0.0000064400000000 ] - [ -0.0067397000000000, 0.0022061000000000, 0.0000000000000000 ] - [ -0.0067340600000000, 0.0025313300000000, 0.0000000000000000 ] - [ 0.0026267400000000, -0.0063026000000000, 0.0000000000000000 ] - [ 0.0011838100000000, -0.0071137000000000, 0.0000000000000000 ] - [ 0.0053271500000000, 0.0060480700000000, 0.0000000000000000 ] - [ 0.0055449500000000, 0.0045699600000000, 0.0000000000000000 ] - [ 0.0015442300000000, -0.0025822000000000, 0.0021974700000000 ] - [ 0.0005872100000000, -0.0009133100000000, -0.0000306400000000 ] - [ 0.0005156100000000, 0.0009212300000000, -0.0000045500000000 ] - [ 0.0005962400000000, 0.0009389100000000, 0.0000232800000000 ] - [ -0.0011021200000000, 0.0000593300000000, 0.0000353400000000 ] - [ -0.0009397800000000, 0.0003793100000000, -0.0002474300000000 ] - [ -0.0009397800000000, 0.0003793100000000, 0.0002474300000000 ] - [ -0.0011021200000000, 0.0000593300000000, -0.0000353400000000 ] - [ 0.0005962400000000, 0.0009389100000000, -0.0000232800000000 ] - [ 0.0005156100000000, 0.0009212300000000, 0.0000045500000000 ] - [ 0.0005872100000000, -0.0009133100000000, 0.0000306400000000 ] - [ 0.0015442300000000, -0.0025822000000000, -0.0021974700000000 ] - [ -0.0008066200000000, -0.0002191400000000, -0.0012875200000000 ] - [ -0.0008531300000000, -0.0002459500000000, -0.0012108200000000 ] - [ 0.0002259400000000, 0.0008796000000000, -0.0012415900000000 ] - [ 0.0002397700000000, 0.0009295700000000, -0.0012280800000000 ] - [ -0.0004933600000000, 0.0013939400000000, 0.0017797500000000 ] - [ 0.0006561000000000, -0.0006489600000000, -0.0012740100000000 ] - [ 0.0050761900000000, -0.0006241500000000, -0.0047233100000000 ] - [ 0.0002301000000000, -0.0009426200000000, 0.0012696900000000 ] - [ 0.0006561000000000, -0.0006489600000000, 0.0012740100000000 ] - [ -0.0004933600000000, 0.0013939400000000, -0.0017797500000000 ] - [ -0.0008531300000000, -0.0002459500000000, 0.0012108200000000 ] - [ -0.0008066200000000, -0.0002191400000000, 0.0012875200000000 ] - [ 0.0002397700000000, 0.0009295700000000, 0.0012280800000000 ] - [ 0.0002259400000000, 0.0008796000000000, 0.0012415900000000 ] - [ 0.0006109800000000, 0.0007240600000000, -0.0012901400000000 ] - [ 0.0006417600000000, 0.0006611000000000, -0.0012335500000000 ] - [ -0.0008348800000000, 0.0002343000000000, -0.0012353500000000 ] - [ -0.0008833100000000, 0.0002260400000000, -0.0012349000000000 ] - [ -0.0008348800000000, 0.0002343000000000, 0.0012353500000000 ] - [ -0.0008833100000000, 0.0002260400000000, 0.0012349000000000 ] - [ 0.0006109800000000, 0.0007240600000000, 0.0012901400000000 ] - [ 0.0006417600000000, 0.0006611000000000, 0.0012335500000000 ] - [ 0.0050761900000000, -0.0006241500000000, 0.0047233100000000 ] - [ 0.0002301000000000, -0.0009426200000000, -0.0012696900000000 ] - [ -0.0206373000000000, 0.0019395000000000, 0.0000000000000000 ] - [ -0.0007548200000000, 0.0064579900000000, 0.0000000000000000 ] - [ 0.0062571300000000, -0.0027598100000000, 0.0000000000000000 ] - [ 0.0059702600000000, -0.0026412700000000, 0.0000000000000000 ] - [ -0.0050587800000000, -0.0037699800000000, 0.0000000000000000 ] - [ -0.0052285900000000, -0.0038219800000000, 0.0000000000000000 ] - [ 0.0061397700000000, 0.0026037800000000, 0.0000099200000000 ] - [ 0.0061397700000000, 0.0026037800000000, -0.0000099200000000 ] - [ -0.0007581400000000, -0.0064090200000000, -0.0000019200000000 ] - [ -0.0007581400000000, -0.0064090200000000, 0.0000019200000000 ] - [ -0.0054587100000000, 0.0037874200000000, 0.0000282800000000 ] - [ -0.0054587100000000, 0.0037874200000000, -0.0000282800000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0104079800000000, -0.0128026000000000, 0.0000000000000000 ] - [ -0.0007707700000000, -0.0061082300000000, 0.0000000000000000 ] - [ -0.0042685400000000, 0.0037918700000000, 0.0000000000000000 ] - [ -0.0048778400000000, 0.0036556000000000, 0.0000000000000000 ] - [ 0.0057758800000000, 0.0024914500000000, 0.0000000000000000 ] - [ 0.0056738900000000, 0.0024301000000000, 0.0000000000000000 ] - [ -0.0048662100000000, -0.0037279200000000, 0.0000540700000000 ] - [ -0.0048662100000000, -0.0037279200000000, -0.0000540700000000 ] - [ -0.0008090400000000, 0.0061809400000000, 0.0000202400000000 ] - [ -0.0008090400000000, 0.0061809400000000, -0.0000202400000000 ] - [ 0.0052649800000000, -0.0025631500000000, 0.0003890200000000 ] - [ 0.0052649800000000, -0.0025631500000000, -0.0003890200000000 ] - [ 0.0009171400000000, -0.0015961900000000, 0.0000000000000000 ] - [ -0.0016752400000000, 0.0013000800000000, 0.0000000000000000 ] - [ 0.0026189000000000, 0.0017179400000000, 0.0000000000000000 ] - [ 0.0019335400000000, 0.0008768100000000, 0.0000000000000000 ] - [ 0.0000725000000000, -0.0015936800000000, 0.0000000000000000 ] - [ -0.0002377400000000, -0.0020715200000000, 0.0000000000000000 ] - [ 0.0020255300000000, -0.0007491000000000, 0.0002830700000000 ] - [ 0.0020255300000000, -0.0007491000000000, -0.0002830700000000 ] - [ -0.0016306500000000, -0.0012683500000000, 0.0000144000000000 ] - [ -0.0016306500000000, -0.0012683500000000, -0.0000144000000000 ] - [ -0.0005526000000000, 0.0021172400000000, -0.0004697700000000 ] - [ -0.0005526000000000, 0.0021172400000000, 0.0004697700000000 ] - [ -0.0075347300000000, 0.0060753300000000, 0.0000000000000000 ] - [ -0.0051349400000000, 0.0003217700000000, 0.0000000000000000 ] - [ 0.0031040300000000, 0.0042347300000000, 0.0000000000000000 ] - [ 0.0028399600000000, 0.0042425300000000, 0.0000000000000000 ] - [ 0.0023202500000000, -0.0045557800000000, 0.0000000000000000 ] - [ 0.0022635200000000, -0.0046107300000000, 0.0000000000000000 ] - [ 0.0030152300000000, -0.0043339600000000, -0.0001297500000000 ] - [ 0.0030152300000000, -0.0043339600000000, 0.0001297500000000 ] - [ -0.0051704700000000, -0.0003904700000000, -0.0000047000000000 ] - [ -0.0051704700000000, -0.0003904700000000, 0.0000047000000000 ] - [ 0.0021160000000000, 0.0045063600000000, -0.0001348400000000 ] - [ 0.0021160000000000, 0.0045063600000000, 0.0001348400000000 ] - [ -0.0004456200000000, 0.0003145700000000, -0.0005438100000000 ] - [ -0.0000256400000000, 0.0000414300000000, -0.0001602900000000 ] - [ -0.0000256400000000, 0.0000414300000000, 0.0001602900000000 ] - [ -0.0004456200000000, 0.0003145700000000, 0.0005438100000000 ] - [ 0.0001075800000000, -0.0001888600000000, 0.0000556800000000 ] - [ -0.0000071700000000, -0.0000735700000000, 0.0001739000000000 ] - [ 0.0001075800000000, -0.0001888600000000, -0.0000556800000000 ] - [ -0.0000071700000000, -0.0000735700000000, -0.0001739000000000 ] - [ 0.0001667200000000, 0.0005233900000000, 0.0004714700000000 ] - [ 0.0000385900000000, 0.0000121500000000, -0.0000096400000000 ] - [ 0.0000385900000000, 0.0000121500000000, 0.0000096400000000 ] - [ 0.0001667200000000, 0.0005233900000000, -0.0004714700000000 ] - [ -0.0067207400000000, -0.0025448300000000, -0.0000452400000000 ] - [ -0.0067207400000000, -0.0025448300000000, 0.0000452400000000 ] - [ 0.0056582900000000, -0.0045697700000000, 0.0000062000000000 ] - [ 0.0056582900000000, -0.0045697700000000, -0.0000062000000000 ] - [ 0.0011843400000000, 0.0071066400000000, 0.0000070900000000 ] - [ 0.0011843400000000, 0.0071066400000000, -0.0000070900000000 ] - [ -0.0067182100000000, 0.0028809000000000, 0.0000000000000000 ] - [ -0.0067134400000000, 0.0025495000000000, 0.0000000000000000 ] - [ -0.0003032800000000, -0.0079024200000000, 0.0000000000000000 ] - [ 0.0011307600000000, -0.0070822400000000, 0.0000000000000000 ] - [ 0.0058067400000000, 0.0030821000000000, 0.0000000000000000 ] - [ 0.0055838600000000, 0.0045568300000000, 0.0000000000000000 ] - [ -0.0004920600000000, 0.0008016300000000, -0.0022404400000000 ] - [ 0.0004687700000000, -0.0009092900000000, 0.0000304600000000 ] - [ 0.0005398000000000, 0.0009078300000000, 0.0000048700000000 ] - [ 0.0004597800000000, 0.0008901000000000, -0.0000232900000000 ] - [ -0.0010045200000000, -0.0000548300000000, -0.0000367300000000 ] - [ -0.0011663700000000, -0.0003728800000000, 0.0002455700000000 ] - [ -0.0011663700000000, -0.0003728800000000, -0.0002455700000000 ] - [ -0.0010045200000000, -0.0000548300000000, 0.0000367300000000 ] - [ 0.0004597800000000, 0.0008901000000000, 0.0000232900000000 ] - [ 0.0005398000000000, 0.0009078300000000, -0.0000048700000000 ] - [ 0.0004687700000000, -0.0009092900000000, -0.0000304600000000 ] - [ -0.0004920600000000, 0.0008016300000000, 0.0022404400000000 ] - [ -0.0009863400000000, -0.0002555300000000, -0.0012033800000000 ] - [ -0.0009391700000000, -0.0002298500000000, -0.0012794700000000 ] - [ 0.0002497900000000, 0.0009112100000000, -0.0012483100000000 ] - [ 0.0002370500000000, 0.0008609700000000, -0.0012609800000000 ] - [ 0.0018200500000000, -0.0027160500000000, -0.0042799400000000 ] - [ 0.0006502400000000, -0.0006724100000000, -0.0012179700000000 ] - [ -0.0043974800000000, -0.0012002400000000, 0.0069762700000000 ] - [ 0.0002543600000000, -0.0008463300000000, 0.0012219700000000 ] - [ 0.0006502400000000, -0.0006724100000000, 0.0012179700000000 ] - [ 0.0018200500000000, -0.0027160500000000, 0.0042799400000000 ] - [ -0.0009391700000000, -0.0002298500000000, 0.0012794700000000 ] - [ -0.0009863400000000, -0.0002555300000000, 0.0012033800000000 ] - [ 0.0002370500000000, 0.0008609700000000, 0.0012609800000000 ] - [ 0.0002497900000000, 0.0009112100000000, 0.0012483100000000 ] - [ 0.0007007500000000, 0.0005848100000000, -0.0011989800000000 ] - [ 0.0006698100000000, 0.0006476600000000, -0.0012558700000000 ] - [ -0.0009616100000000, 0.0002403600000000, -0.0012538500000000 ] - [ -0.0009127300000000, 0.0002464800000000, -0.0012570600000000 ] - [ -0.0009616100000000, 0.0002403600000000, 0.0012538500000000 ] - [ -0.0009127300000000, 0.0002464800000000, 0.0012570600000000 ] - [ 0.0007007500000000, 0.0005848100000000, 0.0011989800000000 ] - [ 0.0006698100000000, 0.0006476600000000, 0.0012558700000000 ] - [ -0.0043974800000000, -0.0012002400000000, -0.0069762700000000 ] - [ 0.0002543600000000, -0.0008463300000000, -0.0012219700000000 ] - [ 0.0190919100000000, 0.0120109400000000, 0.0000000000000000 ] - [ -0.0006886900000000, 0.0064887800000000, 0.0000000000000000 ] - [ 0.0056651000000000, -0.0024663700000000, 0.0000000000000000 ] - [ 0.0059508600000000, -0.0025863400000000, 0.0000000000000000 ] - [ -0.0054279400000000, -0.0039350900000000, 0.0000000000000000 ] - [ -0.0052585400000000, -0.0038830200000000, 0.0000000000000000 ] - [ 0.0057950800000000, 0.0026209700000000, -0.0000098700000000 ] - [ 0.0057950800000000, 0.0026209700000000, 0.0000098700000000 ] - [ -0.0006715000000000, -0.0065251900000000, 0.0000018600000000 ] - [ -0.0006715000000000, -0.0065251900000000, -0.0000018600000000 ] - [ -0.0050283300000000, 0.0039213200000000, -0.0000323400000000 ] - [ -0.0050283300000000, 0.0039213200000000, 0.0000323400000000 ]- atom: 97 displacement: [ -0.0049999999944488, 0.0086602540410494, 0.0000000000000000 ] forces: - [ 0.0083464300000000, -0.0005353800000000, 0.0000000000000000 ] - [ -0.0007564200000000, -0.0060934900000000, 0.0000000000000000 ] - [ -0.0046307000000000, 0.0037231800000000, 0.0000000000000000 ] - [ -0.0049027000000000, 0.0036763200000000, 0.0000000000000000 ] - [ 0.0063418800000000, 0.0024792400000000, 0.0000000000000000 ] - [ 0.0057254900000000, 0.0024279400000000, 0.0000000000000000 ] - [ -0.0049104600000000, -0.0039780300000000, 0.0003534500000000 ] - [ -0.0049104600000000, -0.0039780300000000, -0.0003534500000000 ] - [ -0.0007950300000000, 0.0061100000000000, 0.0000524200000000 ] - [ -0.0007950300000000, 0.0061100000000000, -0.0000524200000000 ] - [ 0.0054721300000000, -0.0023839500000000, 0.0000416400000000 ] - [ 0.0054721300000000, -0.0023839500000000, -0.0000416400000000 ] - [ 0.0042223400000000, 0.0346121200000000, 0.0000000000000000 ] - [ -0.0016592700000000, 0.0012961700000000, 0.0000000000000000 ] - [ 0.0020450400000000, 0.0008985900000000, 0.0000000000000000 ] - [ 0.0019390100000000, 0.0008326700000000, 0.0000000000000000 ] - [ 0.0000785900000000, -0.0015821400000000, 0.0000000000000000 ] - [ -0.0002251200000000, -0.0020772700000000, 0.0000000000000000 ] - [ 0.0019073400000000, -0.0009028800000000, -0.0000329800000000 ] - [ 0.0019073400000000, -0.0009028800000000, 0.0000329800000000 ] - [ -0.0016403400000000, -0.0012567900000000, 0.0000334500000000 ] - [ -0.0016403400000000, -0.0012567900000000, -0.0000334500000000 ] - [ -0.0007034200000000, 0.0020672500000000, -0.0005323100000000 ] - [ -0.0007034200000000, 0.0020672500000000, 0.0005323100000000 ] - [ -0.0128905500000000, 0.0078827600000000, 0.0000000000000000 ] - [ -0.0051068200000000, 0.0003608300000000, 0.0000000000000000 ] - [ 0.0032899900000000, 0.0034867700000000, 0.0000000000000000 ] - [ 0.0028562000000000, 0.0042280000000000, 0.0000000000000000 ] - [ 0.0023635000000000, -0.0049476800000000, 0.0000000000000000 ] - [ 0.0023025800000000, -0.0046658000000000, 0.0000000000000000 ] - [ 0.0030205200000000, -0.0044540800000000, -0.0000295100000000 ] - [ 0.0030205200000000, -0.0044540800000000, 0.0000295100000000 ] - [ -0.0050837400000000, -0.0003937600000000, -0.0000109800000000 ] - [ -0.0050837400000000, -0.0003937600000000, 0.0000109800000000 ] - [ 0.0019343100000000, 0.0048651600000000, 0.0000583400000000 ] - [ 0.0019343100000000, 0.0048651600000000, -0.0000583400000000 ] - [ -0.0000673500000000, -0.0001091500000000, -0.0002188800000000 ] - [ -0.0000356700000000, -0.0000315900000000, -0.0001653600000000 ] - [ -0.0000356700000000, -0.0000315900000000, 0.0001653600000000 ] - [ -0.0000673500000000, -0.0001091500000000, 0.0002188800000000 ] - [ 0.0006700700000000, 0.0000642300000000, -0.0003000700000000 ] - [ 0.0000482100000000, -0.0000831500000000, 0.0001986000000000 ] - [ 0.0006700700000000, 0.0000642300000000, 0.0003000700000000 ] - [ 0.0000482100000000, -0.0000831500000000, -0.0001986000000000 ] - [ -0.0000957800000000, 0.0005982800000000, 0.0003979600000000 ] - [ -0.0000199600000000, 0.0000595100000000, -0.0000246700000000 ] - [ -0.0000199600000000, 0.0000595100000000, 0.0000246700000000 ] - [ -0.0000957800000000, 0.0005982800000000, -0.0003979600000000 ] - [ -0.0067443900000000, -0.0025120000000000, -0.0000222000000000 ] - [ -0.0067443900000000, -0.0025120000000000, 0.0000222000000000 ] - [ 0.0056335600000000, -0.0045409900000000, -0.0000365200000000 ] - [ 0.0056335600000000, -0.0045409900000000, 0.0000365200000000 ] - [ 0.0011527400000000, 0.0071093500000000, 0.0000421100000000 ] - [ 0.0011527400000000, 0.0071093500000000, -0.0000421100000000 ] - [ -0.0081494000000000, 0.0036734500000000, 0.0000000000000000 ] - [ -0.0067322300000000, 0.0025559600000000, 0.0000000000000000 ] - [ -0.0002224700000000, -0.0080720200000000, 0.0000000000000000 ] - [ 0.0011189900000000, -0.0070904600000000, 0.0000000000000000 ] - [ 0.0058873100000000, 0.0049179500000000, 0.0000000000000000 ] - [ 0.0055653400000000, 0.0045829800000000, 0.0000000000000000 ] - [ -0.0032738200000000, 0.0034052400000000, -0.0072821800000000 ] - [ 0.0004949300000000, -0.0008827400000000, 0.0000600400000000 ] - [ 0.0005119900000000, 0.0009147200000000, 0.0000131300000000 ] - [ 0.0004603900000000, 0.0008827000000000, 0.0000119400000000 ] - [ -0.0010541000000000, 0.0000077300000000, 0.0000065800000000 ] - [ -0.0010465500000000, -0.0000472900000000, 0.0000113800000000 ] - [ -0.0010465500000000, -0.0000472900000000, -0.0000113800000000 ] - [ -0.0010541000000000, 0.0000077300000000, -0.0000065800000000 ] - [ 0.0004603900000000, 0.0008827000000000, -0.0000119400000000 ] - [ 0.0005119900000000, 0.0009147200000000, -0.0000131300000000 ] - [ 0.0004949300000000, -0.0008827400000000, -0.0000600400000000 ] - [ -0.0032738200000000, 0.0034052400000000, 0.0072821800000000 ] - [ -0.0009215900000000, -0.0001834100000000, -0.0012405200000000 ] - [ -0.0009025300000000, -0.0002225900000000, -0.0012743700000000 ] - [ 0.0001853600000000, 0.0009397100000000, -0.0012922100000000 ] - [ 0.0002251000000000, 0.0008725700000000, -0.0012377300000000 ] - [ 0.0027744100000000, 0.0027254300000000, 0.0033916300000000 ] - [ 0.0007061300000000, -0.0006937100000000, -0.0012633700000000 ] - [ -0.0035003600000000, -0.0016462900000000, 0.0058469800000000 ] - [ 0.0002618100000000, -0.0008713300000000, 0.0012090500000000 ] - [ 0.0007061300000000, -0.0006937100000000, 0.0012633700000000 ] - [ 0.0027744100000000, 0.0027254300000000, -0.0033916300000000 ] - [ -0.0009025300000000, -0.0002225900000000, 0.0012743700000000 ] - [ -0.0009215900000000, -0.0001834100000000, 0.0012405200000000 ] - [ 0.0002251000000000, 0.0008725700000000, 0.0012377300000000 ] - [ 0.0001853600000000, 0.0009397100000000, 0.0012922100000000 ] - [ 0.0006634100000000, 0.0006434500000000, -0.0012672400000000 ] - [ 0.0006478400000000, 0.0006585500000000, -0.0012582900000000 ] - [ -0.0010646400000000, 0.0005053100000000, -0.0010072100000000 ] - [ -0.0009603700000000, 0.0002749000000000, -0.0012989000000000 ] - [ -0.0010646400000000, 0.0005053100000000, 0.0010072100000000 ] - [ -0.0009603700000000, 0.0002749000000000, 0.0012989000000000 ] - [ 0.0006634100000000, 0.0006434500000000, 0.0012672400000000 ] - [ 0.0006478400000000, 0.0006585500000000, 0.0012582900000000 ] - [ -0.0035003600000000, -0.0016462900000000, -0.0058469800000000 ] - [ 0.0002618100000000, -0.0008713300000000, -0.0012090500000000 ] - [ 0.0045667700000000, -0.0553374300000000, 0.0000000000000000 ] - [ -0.0007151700000000, 0.0064259200000000, 0.0000000000000000 ] - [ 0.0059561600000000, -0.0024264200000000, 0.0000000000000000 ] - [ 0.0059874200000000, -0.0025938300000000, 0.0000000000000000 ] - [ -0.0055384100000000, -0.0036790200000000, 0.0000000000000000 ] - [ -0.0052833200000000, -0.0038605900000000, 0.0000000000000000 ] - [ 0.0059273400000000, 0.0027920100000000, -0.0000023400000000 ] - [ 0.0059273400000000, 0.0027920100000000, 0.0000023400000000 ] - [ -0.0007399200000000, -0.0065212900000000, -0.0000066000000000 ] - [ -0.0007399200000000, -0.0065212900000000, 0.0000066000000000 ] - [ -0.0050278400000000, 0.0036692300000000, -0.0000226900000000 ] - [ -0.0050278400000000, 0.0036692300000000, 0.0000226900000000 ]- atom: 97 displacement: [ 0.0049999999944488, -0.0086602540410494, 0.0000000000000000 ] forces: - [ -0.0098675000000000, -0.0115345100000000, 0.0000000000000000 ] - [ -0.0007236200000000, -0.0061166000000000, 0.0000000000000000 ] - [ -0.0051944900000000, 0.0036616400000000, 0.0000000000000000 ] - [ -0.0049273500000000, 0.0037075800000000, 0.0000000000000000 ] - [ 0.0049624000000000, 0.0023452200000000, 0.0000000000000000 ] - [ 0.0055869200000000, 0.0023906600000000, 0.0000000000000000 ] - [ -0.0049257100000000, -0.0034088000000000, -0.0003508500000000 ] - [ -0.0049257100000000, -0.0034088000000000, 0.0003508500000000 ] - [ -0.0006887300000000, 0.0060967500000000, -0.0000520000000000 ] - [ -0.0006887300000000, 0.0060967500000000, 0.0000520000000000 ] - [ 0.0058389300000000, -0.0024330800000000, -0.0000466400000000 ] - [ 0.0058389300000000, -0.0024330800000000, 0.0000466400000000 ] - [ -0.0073867700000000, -0.0306412300000000, 0.0000000000000000 ] - [ -0.0017479400000000, 0.0012890900000000, 0.0000000000000000 ] - [ 0.0018967500000000, 0.0007668400000000, 0.0000000000000000 ] - [ 0.0019978400000000, 0.0008269100000000, 0.0000000000000000 ] - [ -0.0006150500000000, -0.0026554600000000, 0.0000000000000000 ] - [ -0.0003089300000000, -0.0021622700000000, 0.0000000000000000 ] - [ 0.0020349500000000, -0.0007563700000000, 0.0000343800000000 ] - [ 0.0020349500000000, -0.0007563700000000, -0.0000343800000000 ] - [ -0.0017641900000000, -0.0013254300000000, -0.0000332600000000 ] - [ -0.0017641900000000, -0.0013254300000000, 0.0000332600000000 ] - [ 0.0001622400000000, 0.0021681900000000, 0.0005170700000000 ] - [ 0.0001622400000000, 0.0021681900000000, -0.0005170700000000 ] - [ 0.0031409600000000, -0.0076137100000000, 0.0000000000000000 ] - [ -0.0051791400000000, 0.0003152500000000, 0.0000000000000000 ] - [ 0.0024398700000000, 0.0050892900000000, 0.0000000000000000 ] - [ 0.0028746200000000, 0.0043415200000000, 0.0000000000000000 ] - [ 0.0021972600000000, -0.0042992700000000, 0.0000000000000000 ] - [ 0.0022577300000000, -0.0045881100000000, 0.0000000000000000 ] - [ 0.0027083300000000, -0.0041157500000000, 0.0000287200000000 ] - [ 0.0027083300000000, -0.0041157500000000, -0.0000287200000000 ] - [ -0.0052112600000000, -0.0002835300000000, 0.0000113200000000 ] - [ -0.0052112600000000, -0.0002835300000000, -0.0000113200000000 ] - [ 0.0026212000000000, 0.0043806700000000, -0.0000616100000000 ] - [ 0.0026212000000000, 0.0043806700000000, 0.0000616100000000 ] - [ 0.0000645800000000, 0.0001094600000000, -0.0001499300000000 ] - [ 0.0000361400000000, 0.0000315500000000, -0.0002017200000000 ] - [ 0.0000361400000000, 0.0000315500000000, 0.0002017200000000 ] - [ 0.0000645800000000, 0.0001094600000000, 0.0001499300000000 ] - [ -0.0006714300000000, -0.0000641300000000, 0.0006669300000000 ] - [ -0.0000492900000000, 0.0000824300000000, 0.0001687000000000 ] - [ -0.0006714300000000, -0.0000641300000000, -0.0006669300000000 ] - [ -0.0000492900000000, 0.0000824300000000, -0.0001687000000000 ] - [ 0.0000945400000000, -0.0006024600000000, -0.0003969200000000 ] - [ 0.0000170500000000, -0.0000644000000000, 0.0000248900000000 ] - [ 0.0000170500000000, -0.0000644000000000, -0.0000248900000000 ] - [ 0.0000945400000000, -0.0006024600000000, 0.0003969200000000 ] - [ -0.0067032500000000, -0.0025780100000000, 0.0000240100000000 ] - [ -0.0067032500000000, -0.0025780100000000, -0.0000240100000000 ] - [ 0.0054848100000000, -0.0045619300000000, 0.0000361600000000 ] - [ 0.0054848100000000, -0.0045619300000000, -0.0000361600000000 ] - [ 0.0011859900000000, 0.0070844600000000, -0.0000394200000000 ] - [ 0.0011859900000000, 0.0070844600000000, 0.0000394200000000 ] - [ -0.0052933900000000, 0.0014161200000000, 0.0000000000000000 ] - [ -0.0067100100000000, 0.0025215800000000, 0.0000000000000000 ] - [ 0.0025436800000000, -0.0061194300000000, 0.0000000000000000 ] - [ 0.0011957500000000, -0.0070993200000000, 0.0000000000000000 ] - [ 0.0052311800000000, 0.0041933000000000, 0.0000000000000000 ] - [ 0.0055587100000000, 0.0045403000000000, 0.0000000000000000 ] - [ 0.0042279300000000, -0.0050552200000000, 0.0070322600000000 ] - [ 0.0005603000000000, -0.0009400900000000, -0.0000606200000000 ] - [ 0.0005433600000000, 0.0009139500000000, -0.0000128600000000 ] - [ 0.0005948600000000, 0.0009453900000000, -0.0000120000000000 ] - [ -0.0010520300000000, -0.0000038000000000, -0.0000080200000000 ] - [ -0.0010610200000000, 0.0000475700000000, -0.0000120100000000 ] - [ -0.0010610200000000, 0.0000475700000000, 0.0000120100000000 ] - [ -0.0010520300000000, -0.0000038000000000, 0.0000080200000000 ] - [ 0.0005948600000000, 0.0009453900000000, 0.0000120000000000 ] - [ 0.0005433600000000, 0.0009139500000000, 0.0000128600000000 ] - [ 0.0005603000000000, -0.0009400900000000, 0.0000606200000000 ] - [ 0.0042279300000000, -0.0050552200000000, -0.0070322600000000 ] - [ -0.0008747900000000, -0.0002929700000000, -0.0012488500000000 ] - [ -0.0008925000000000, -0.0002538200000000, -0.0012154700000000 ] - [ 0.0002922900000000, 0.0008528200000000, -0.0011963500000000 ] - [ 0.0002527300000000, 0.0009197400000000, -0.0012509200000000 ] - [ -0.0015112800000000, -0.0041068000000000, -0.0059720100000000 ] - [ 0.0006011900000000, -0.0006294500000000, -0.0012273400000000 ] - [ 0.0040742600000000, -0.0001311000000000, -0.0034711500000000 ] - [ 0.0002228200000000, -0.0009207500000000, 0.0012805000000000 ] - [ 0.0006011900000000, -0.0006294500000000, 0.0012273400000000 ] - [ -0.0015112800000000, -0.0041068000000000, 0.0059720100000000 ] - [ -0.0008925000000000, -0.0002538200000000, 0.0012154700000000 ] - [ -0.0008747900000000, -0.0002929700000000, 0.0012488500000000 ] - [ 0.0002527300000000, 0.0009197400000000, 0.0012509200000000 ] - [ 0.0002922900000000, 0.0008528200000000, 0.0011963500000000 ] - [ 0.0006502000000000, 0.0006666100000000, -0.0012204700000000 ] - [ 0.0006659800000000, 0.0006517200000000, -0.0012303400000000 ] - [ -0.0007325200000000, -0.0000352300000000, -0.0014835700000000 ] - [ -0.0008382200000000, 0.0001978700000000, -0.0011918400000000 ] - [ -0.0007325200000000, -0.0000352300000000, 0.0014835700000000 ] - [ -0.0008382200000000, 0.0001978700000000, 0.0011918400000000 ] - [ 0.0006502000000000, 0.0006666100000000, 0.0012204700000000 ] - [ 0.0006659800000000, 0.0006517200000000, 0.0012303400000000 ] - [ 0.0040742600000000, -0.0001311000000000, 0.0034711500000000 ] - [ 0.0002228200000000, -0.0009207500000000, -0.0012805000000000 ] - [ -0.0065768000000000, 0.0669245500000000, 0.0000000000000000 ] - [ -0.0007258600000000, 0.0065253100000000, 0.0000000000000000 ] - [ 0.0059646100000000, -0.0028052700000000, 0.0000000000000000 ] - [ 0.0059351900000000, -0.0026380000000000, 0.0000000000000000 ] - [ -0.0049509900000000, -0.0040283000000000, 0.0000000000000000 ] - [ -0.0052079700000000, -0.0038439700000000, 0.0000000000000000 ] - [ 0.0060079400000000, 0.0024359000000000, 0.0000027400000000 ] - [ 0.0060079400000000, 0.0024359000000000, -0.0000027400000000 ] - [ -0.0006865400000000, -0.0064167000000000, 0.0000066000000000 ] - [ -0.0006865400000000, -0.0064167000000000, -0.0000066000000000 ] - [ -0.0054637000000000, 0.0040399100000000, 0.0000171600000000 ] - [ -0.0054637000000000, 0.0040399100000000, -0.0000171600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007218600000000, -0.0060940300000000, -0.0006132300000000 ] - [ -0.0007374000000000, -0.0061071600000000, -0.0000334000000000 ] - [ -0.0049173200000000, 0.0036911500000000, -0.0001498100000000 ] - [ -0.0049174700000000, 0.0036907400000000, 0.0000017000000000 ] - [ 0.0056548800000000, 0.0024126400000000, 0.0001854300000000 ] - [ 0.0056559600000000, 0.0024117100000000, 0.0000117800000000 ] - [ -0.0049055800000000, -0.0035976600000000, 0.0000672900000000 ] - [ -0.0049361200000000, -0.0037863300000000, 0.0000675100000000 ] - [ -0.0007562300000000, 0.0061167900000000, -0.0000129400000000 ] - [ -0.0007224900000000, 0.0060913800000000, -0.0000117700000000 ] - [ 0.0052305800000000, -0.0025177800000000, 0.0005873600000000 ] - [ 0.0060811800000000, -0.0023090700000000, 0.0005904600000000 ] - [ -0.0017162600000000, 0.0012449800000000, -0.0009655000000000 ] - [ -0.0017061600000000, 0.0012925900000000, -0.0000343400000000 ] - [ 0.0019670900000000, 0.0008284900000000, -0.0002897200000000 ] - [ 0.0019695100000000, 0.0008309100000000, 0.0000060500000000 ] - [ -0.0002657800000000, -0.0021211300000000, 0.0001586000000000 ] - [ -0.0002666900000000, -0.0021213900000000, -0.0000298400000000 ] - [ 0.0019406700000000, -0.0008802000000000, 0.0001423600000000 ] - [ 0.0020041200000000, -0.0007818600000000, 0.0001434400000000 ] - [ -0.0016557000000000, -0.0012687000000000, -0.0000206000000000 ] - [ -0.0017537100000000, -0.0013141100000000, -0.0000192100000000 ] - [ 0.0001891800000000, 0.0019968600000000, 0.0007619100000000 ] - [ -0.0007203300000000, 0.0022479900000000, 0.0007644800000000 ] - [ -0.0051569900000000, 0.0003645400000000, -0.0004471100000000 ] - [ -0.0051438600000000, 0.0003406800000000, 0.0000009200000000 ] - [ 0.0028669200000000, 0.0042871900000000, -0.0002016700000000 ] - [ 0.0028678400000000, 0.0042844800000000, -0.0000417300000000 ] - [ 0.0022782200000000, -0.0046291900000000, 0.0000518100000000 ] - [ 0.0022783300000000, -0.0046294200000000, -0.0000052700000000 ] - [ 0.0028975300000000, -0.0043292100000000, 0.0000163100000000 ] - [ 0.0028356700000000, -0.0042385000000000, 0.0000167500000000 ] - [ -0.0051535900000000, -0.0003122600000000, 0.0000016700000000 ] - [ -0.0051436900000000, -0.0003708600000000, 0.0000027500000000 ] - [ 0.0021018200000000, 0.0051688300000000, 0.0006883400000000 ] - [ 0.0024509700000000, 0.0040764700000000, 0.0006985100000000 ] - [ -0.0000069900000000, 0.0000210200000000, -0.0002292900000000 ] - [ -0.0000002500000000, -0.0000065300000000, -0.0001651800000000 ] - [ -0.0000003600000000, 0.0000049900000000, 0.0002022500000000 ] - [ 0.0000077500000000, -0.0000239900000000, 0.0001352100000000 ] - [ 0.0000272500000000, -0.0000188800000000, 0.0001258300000000 ] - [ 0.0000014500000000, 0.0000068500000000, 0.0002106500000000 ] - [ -0.0000322100000000, 0.0000190300000000, -0.0002456600000000 ] - [ -0.0000026100000000, -0.0000063100000000, -0.0001565100000000 ] - [ -0.0000638400000000, 0.0000666100000000, -0.0000270000000000 ] - [ 0.0000026800000000, -0.0000110000000000, 0.0000301400000000 ] - [ -0.0000059700000000, 0.0000057600000000, 0.0000304000000000 ] - [ 0.0000604300000000, -0.0000715600000000, -0.0000304600000000 ] - [ -0.0066873900000000, -0.0025968300000000, -0.0000293700000000 ] - [ -0.0067582900000000, -0.0024911700000000, -0.0000288100000000 ] - [ 0.0055257700000000, -0.0046052700000000, -0.0000370500000000 ] - [ 0.0055906100000000, -0.0044971700000000, -0.0000378900000000 ] - [ 0.0011431600000000, 0.0071054100000000, -0.0000424300000000 ] - [ 0.0011965500000000, 0.0070886800000000, -0.0000454500000000 ] - [ -0.0067189400000000, 0.0025363100000000, -0.0000629000000000 ] - [ -0.0067215200000000, 0.0025377300000000, 0.0000002800000000 ] - [ 0.0011565000000000, -0.0070975700000000, 0.0000531200000000 ] - [ 0.0011579700000000, -0.0070943900000000, -0.0000085300000000 ] - [ 0.0055598500000000, 0.0045639400000000, -0.0000242100000000 ] - [ 0.0055609600000000, 0.0045623400000000, -0.0000078700000000 ] - [ 0.0029016100000000, -0.0041178400000000, 0.0034265700000000 ] - [ 0.0004791600000000, -0.0009479100000000, -0.0000022700000000 ] - [ 0.0005384400000000, 0.0009149500000000, 0.0000172700000000 ] - [ 0.0005350500000000, 0.0009237800000000, -0.0000519400000000 ] - [ -0.0010424000000000, -0.0000178000000000, 0.0000115700000000 ] - [ -0.0009839500000000, 0.0000914500000000, -0.0000165600000000 ] - [ -0.0011205100000000, -0.0000845600000000, -0.0000140100000000 ] - [ -0.0010636400000000, 0.0000220000000000, 0.0000124400000000 ] - [ 0.0005204800000000, 0.0009038600000000, -0.0000509400000000 ] - [ 0.0005166300000000, 0.0009126700000000, 0.0000171400000000 ] - [ 0.0005765400000000, -0.0008745100000000, -0.0000009400000000 ] - [ -0.0019271000000000, 0.0024535500000000, 0.0035340400000000 ] - [ -0.0009082400000000, -0.0002289600000000, -0.0012233900000000 ] - [ -0.0008975800000000, -0.0002544500000000, -0.0012311800000000 ] - [ 0.0002399600000000, 0.0008902300000000, -0.0012958700000000 ] - [ 0.0002465000000000, 0.0008892100000000, -0.0012386600000000 ] - [ 0.0021700400000000, 0.0034228200000000, 0.0025657800000000 ] - [ 0.0006809800000000, -0.0006584000000000, -0.0012276800000000 ] - [ -0.0037639000000000, -0.0007609600000000, 0.0042538400000000 ] - [ 0.0002333200000000, -0.0008481300000000, 0.0012696600000000 ] - [ 0.0006262800000000, -0.0006634700000000, 0.0012637600000000 ] - [ -0.0009282900000000, -0.0049156500000000, 0.0051537700000000 ] - [ -0.0008968200000000, -0.0002220300000000, 0.0012589400000000 ] - [ -0.0008867000000000, -0.0002477200000000, 0.0012656700000000 ] - [ 0.0002308100000000, 0.0009031600000000, 0.0012499100000000 ] - [ 0.0002372400000000, 0.0009022000000000, 0.0011914100000000 ] - [ 0.0006459000000000, 0.0006742400000000, -0.0012571700000000 ] - [ 0.0006543800000000, 0.0006458800000000, -0.0012288700000000 ] - [ -0.0008589800000000, 0.0001663900000000, -0.0012600600000000 ] - [ -0.0009093600000000, 0.0002423100000000, -0.0012177400000000 ] - [ -0.0009371600000000, 0.0003033100000000, 0.0012320500000000 ] - [ -0.0008881600000000, 0.0002301800000000, 0.0012724700000000 ] - [ 0.0006662100000000, 0.0006358800000000, 0.0012323200000000 ] - [ 0.0006580800000000, 0.0006640000000000, 0.0012592500000000 ] - [ 0.0044312200000000, -0.0010696200000000, 0.0018663300000000 ] - [ 0.0002495300000000, -0.0009430400000000, -0.0012196900000000 ] - [ -0.0007135100000000, 0.0065568800000000, -0.0217321400000000 ] - [ -0.0007206900000000, 0.0064749700000000, 0.0000188900000000 ] - [ 0.0059606700000000, -0.0026164900000000, 0.0000089900000000 ] - [ 0.0059606200000000, -0.0026158500000000, -0.0000049100000000 ] - [ -0.0052454000000000, -0.0038519700000000, 0.0000091600000000 ] - [ -0.0052454700000000, -0.0038516000000000, -0.0000047300000000 ] - [ 0.0059700700000000, 0.0026037400000000, -0.0000632400000000 ] - [ 0.0059649700000000, 0.0026236000000000, -0.0000641600000000 ] - [ -0.0007115600000000, -0.0064770200000000, 0.0000089600000000 ] - [ -0.0007153400000000, -0.0064595600000000, 0.0000088400000000 ] - [ -0.0052373800000000, 0.0038833200000000, -0.0003476900000000 ] - [ -0.0052583300000000, 0.0038254000000000, -0.0003537300000000 ]