# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f665045f-9e63-43b6-8d96-1f40e06867cf/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 RbLiSO4 / P2_1/c (14) / materials id 6211](https://mdr.nims.go.jp/datasets/fb136cc7-dd86-4bec-8625-999ac7a535d8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.279484800000000, 0.000000000000000, 0.014021640000000 ] # a - [ 0.000000000000000, 8.741636590000001, 0.000000000000000 ] # b - [ -5.256936220000000, 0.000000000000000, 9.082523360000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.666414870000000, 0.319178700000000, 0.408997500000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.666414870000000, 0.180821300000000, 0.908997500000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.333585130000000, 0.680821300000000, 0.591002500000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.333585130000000, 0.819178700000000, 0.091002500000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.366212010000000, 0.252278870000000, 0.448535480000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.366212010000000, 0.247721130000000, 0.948535480000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.633787990000000, 0.747721130000000, 0.551464520000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.633787990000000, 0.752278870000000, 0.051464520000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.572708180000000, 0.226824060000000, 0.711739430000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.427291820000000, 0.726824060000000, 0.788260570000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.427291820000000, 0.773175940000000, 0.288260570000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.572708180000000, 0.273175940000000, 0.211739430000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.334720370000000, 0.037420900000000, 0.091334150000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.665279630000000, 0.537420900000000, 0.408665850000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.665279630000000, 0.962579100000000, 0.908665850000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.334720370000000, 0.462579100000000, 0.591334150000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.044494390000000, 0.266378170000000, 0.050605340000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.955505610000000, 0.766378170000000, 0.449394660000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.955505610000000, 0.733621830000000, 0.949394660000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.044494390000000, 0.233621830000000, 0.550605340000000 ] mass: 15.999400 - symbol: S # 21 coordinates: [ 0.329603830000000, 0.294189000000000, 0.575946490000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.670396170000000, 0.794189000000000, 0.924053510000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.670396170000000, 0.705811000000000, 0.424053510000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.329603830000000, 0.205811000000000, 0.075946490000000 ] mass: 32.065000 - symbol: Rb # 25 coordinates: [ 0.002929740000000, 0.494398970000000, 0.770136740000000 ] mass: 85.467800 - symbol: Rb # 26 coordinates: [ 0.997070260000000, 0.994398970000000, 0.729863260000000 ] mass: 85.467800 - symbol: Rb # 27 coordinates: [ 0.997070260000000, 0.505601030000000, 0.229863260000000 ] mass: 85.467800 - symbol: Rb # 28 coordinates: [ 0.002929740000000, 0.005601030000000, 0.270136740000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.189121701514887, 0.000000000000000, 0.109463051541399 ] # a* - [ 0.000000000000000, 0.114395055171242, 0.000000000000000 ] # b* - [ -0.000291966924798, 0.000000000000000, 0.109932571480662 ] # c*unit_cell: lattice: - [ 5.279484800000000, 0.000000000000000, 0.014021640000000 ] # a - [ 0.000000000000000, 8.741636590000001, 0.000000000000000 ] # b - [ -5.256936220000000, 0.000000000000000, 9.082523360000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.666414870000000, 0.319178700000000, 0.408997500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666414870000000, 0.180821300000000, 0.908997500000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.333585130000000, 0.680821300000000, 0.591002500000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.333585130000000, 0.819178700000000, 0.091002500000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.366212010000000, 0.252278870000000, 0.448535480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.366212010000000, 0.247721130000000, 0.948535480000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.633787990000000, 0.747721130000000, 0.551464520000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.633787990000000, 0.752278870000000, 0.051464520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.572708180000000, 0.226824060000000, 0.711739430000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.427291820000000, 0.726824060000000, 0.788260570000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.427291820000000, 0.773175940000000, 0.288260570000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.572708180000000, 0.273175940000000, 0.211739430000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.334720370000000, 0.037420900000000, 0.091334150000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.665279630000000, 0.537420900000000, 0.408665850000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.665279630000000, 0.962579100000000, 0.908665850000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.334720370000000, 0.462579100000000, 0.591334150000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.044494390000000, 0.266378170000000, 0.050605340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.955505610000000, 0.766378170000000, 0.449394660000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.955505610000000, 0.733621830000000, 0.949394660000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.044494390000000, 0.233621830000000, 0.550605340000000 ] mass: 15.999400 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.329603830000000, 0.294189000000000, 0.575946490000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.670396170000000, 0.794189000000000, 0.924053510000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.670396170000000, 0.705811000000000, 0.424053510000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.329603830000000, 0.205811000000000, 0.075946490000000 ] mass: 32.065000 reduced_to: 24 - symbol: Rb # 25 coordinates: [ 0.002929740000000, 0.494398970000000, 0.770136740000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.997070260000000, 0.994398970000000, 0.729863260000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.997070260000000, 0.505601030000000, 0.229863260000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 28 coordinates: [ 0.002929740000000, 0.005601030000000, 0.270136740000000 ] mass: 85.467800 reduced_to: 28supercell: lattice: - [ 10.558969599999999, 0.000000000000000, 0.028043280000000 ] # a - [ 0.000000000000000, 17.483273180000001, 0.000000000000000 ] # b - [ -5.256936220000000, 0.000000000000000, 9.082523360000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333207435000000, 0.159589350000000, 0.408997500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.833207435000000, 0.159589350000000, 0.408997500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.333207435000000, 0.659589350000000, 0.408997500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.833207435000000, 0.659589350000000, 0.408997500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333207435000000, 0.090410650000000, 0.908997500000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.833207435000000, 0.090410650000000, 0.908997500000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.333207435000000, 0.590410650000000, 0.908997500000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.833207435000000, 0.590410650000000, 0.908997500000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.166792565000000, 0.340410650000000, 0.591002500000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.666792565000000, 0.340410650000000, 0.591002500000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.166792565000000, 0.840410650000000, 0.591002500000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.666792565000000, 0.840410650000000, 0.591002500000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.166792565000000, 0.409589350000000, 0.091002500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.666792565000000, 0.409589350000000, 0.091002500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.166792565000000, 0.909589350000000, 0.091002500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.666792565000000, 0.909589350000000, 0.091002500000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.183106005000000, 0.126139435000000, 0.448535480000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.683106005000000, 0.126139435000000, 0.448535480000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.183106005000000, 0.626139435000000, 0.448535480000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.683106005000000, 0.626139435000000, 0.448535480000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.183106005000000, 0.123860565000000, 0.948535480000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.683106005000000, 0.123860565000000, 0.948535480000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.183106005000000, 0.623860565000000, 0.948535480000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.683106005000000, 0.623860565000000, 0.948535480000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.316893995000000, 0.373860565000000, 0.551464520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.816893995000000, 0.373860565000000, 0.551464520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.316893995000000, 0.873860565000000, 0.551464520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.816893995000000, 0.873860565000000, 0.551464520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.316893995000000, 0.376139435000000, 0.051464520000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.816893995000000, 0.376139435000000, 0.051464520000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.316893995000000, 0.876139435000000, 0.051464520000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.816893995000000, 0.876139435000000, 0.051464520000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.286354090000000, 0.113412030000000, 0.711739430000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.786354090000000, 0.113412030000000, 0.711739430000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.286354090000000, 0.613412030000000, 0.711739430000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.786354090000000, 0.613412030000000, 0.711739430000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.213645910000000, 0.363412030000000, 0.788260570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.713645910000000, 0.363412030000000, 0.788260570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.213645910000000, 0.863412030000000, 0.788260570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.713645910000000, 0.863412030000000, 0.788260570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.213645910000000, 0.386587970000000, 0.288260570000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.713645910000000, 0.386587970000000, 0.288260570000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.213645910000000, 0.886587970000000, 0.288260570000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.713645910000000, 0.886587970000000, 0.288260570000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.286354090000000, 0.136587970000000, 0.211739430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.786354090000000, 0.136587970000000, 0.211739430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.286354090000000, 0.636587970000000, 0.211739430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.786354090000000, 0.636587970000000, 0.211739430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.167360185000000, 0.018710450000000, 0.091334150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.667360185000000, 0.018710450000000, 0.091334150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.167360185000000, 0.518710450000000, 0.091334150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.667360185000000, 0.518710450000000, 0.091334150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.332639815000000, 0.268710450000000, 0.408665850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.832639815000000, 0.268710450000000, 0.408665850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.332639815000000, 0.768710450000000, 0.408665850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.832639815000000, 0.768710450000000, 0.408665850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.332639815000000, 0.481289550000000, 0.908665850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.832639815000000, 0.481289550000000, 0.908665850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.332639815000000, 0.981289550000000, 0.908665850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.832639815000000, 0.981289550000000, 0.908665850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.167360185000000, 0.231289550000000, 0.591334150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.667360185000000, 0.231289550000000, 0.591334150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.167360185000000, 0.731289550000000, 0.591334150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.667360185000000, 0.731289550000000, 0.591334150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.022247195000000, 0.133189085000000, 0.050605340000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.522247195000000, 0.133189085000000, 0.050605340000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.022247195000000, 0.633189085000000, 0.050605340000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.522247195000000, 0.633189085000000, 0.050605340000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.477752805000000, 0.383189085000000, 0.449394660000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.977752805000000, 0.383189085000000, 0.449394660000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.477752805000000, 0.883189085000000, 0.449394660000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.977752805000000, 0.883189085000000, 0.449394660000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.477752805000000, 0.366810915000000, 0.949394660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.977752805000000, 0.366810915000000, 0.949394660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.477752805000000, 0.866810915000000, 0.949394660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.977752805000000, 0.866810915000000, 0.949394660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.022247195000000, 0.116810915000000, 0.550605340000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.522247195000000, 0.116810915000000, 0.550605340000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.022247195000000, 0.616810915000000, 0.550605340000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.522247195000000, 0.616810915000000, 0.550605340000000 ] mass: 15.999400 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.164801915000000, 0.147094500000000, 0.575946490000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.664801915000000, 0.147094500000000, 0.575946490000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.164801915000000, 0.647094500000000, 0.575946490000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.664801915000000, 0.647094500000000, 0.575946490000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.335198085000000, 0.397094500000000, 0.924053510000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.835198085000000, 0.397094500000000, 0.924053510000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.335198085000000, 0.897094500000000, 0.924053510000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.835198085000000, 0.897094500000000, 0.924053510000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.335198085000000, 0.352905500000000, 0.424053510000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.835198085000000, 0.352905500000000, 0.424053510000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.335198085000000, 0.852905500000000, 0.424053510000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.835198085000000, 0.852905500000000, 0.424053510000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.164801915000000, 0.102905500000000, 0.075946490000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.664801915000000, 0.102905500000000, 0.075946490000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.164801915000000, 0.602905500000000, 0.075946490000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.664801915000000, 0.602905500000000, 0.075946490000000 ] mass: 32.065000 reduced_to: 93 - symbol: Rb # 97 coordinates: [ 0.001464870000000, 0.247199485000000, 0.770136740000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 98 coordinates: [ 0.501464870000000, 0.247199485000000, 0.770136740000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.001464870000000, 0.747199485000000, 0.770136740000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.501464870000000, 0.747199485000000, 0.770136740000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.498535130000000, 0.497199485000000, 0.729863260000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 102 coordinates: [ 0.998535130000000, 0.497199485000000, 0.729863260000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 103 coordinates: [ 0.498535130000000, 0.997199485000000, 0.729863260000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 104 coordinates: [ 0.998535130000000, 0.997199485000000, 0.729863260000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 105 coordinates: [ 0.498535130000000, 0.252800515000000, 0.229863260000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.998535130000000, 0.252800515000000, 0.229863260000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.498535130000000, 0.752800515000000, 0.229863260000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.998535130000000, 0.752800515000000, 0.229863260000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.001464870000000, 0.002800515000000, 0.270136740000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.501464870000000, 0.002800515000000, 0.270136740000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.001464870000000, 0.502800515000000, 0.270136740000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.501464870000000, 0.502800515000000, 0.270136740000000 ] mass: 85.467800 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.132990510000000, -0.026921000000000, 0.100243650000000 ] - [ -0.036909610000000, 1.062946180000000, 0.110117030000000 ] - [ -0.098868580000000, 0.007515930000000, 1.111082990000000 ]- # 2 (Li) - [ 1.132990510000000, 0.026921000000000, 0.100243650000000 ] - [ 0.036909610000000, 1.062946180000000, -0.110117030000000 ] - [ -0.098868580000000, -0.007515930000000, 1.111082990000000 ]- # 3 (Li) - [ 1.132990510000000, -0.026921000000000, 0.100243650000000 ] - [ -0.036909610000000, 1.062946180000000, 0.110117030000000 ] - [ -0.098868580000000, 0.007515930000000, 1.111082990000000 ]- # 4 (Li) - [ 1.132990510000000, 0.026921000000000, 0.100243650000000 ] - [ 0.036909610000000, 1.062946180000000, -0.110117030000000 ] - [ -0.098868580000000, -0.007515930000000, 1.111082990000000 ]- # 5 (O) - [ -1.439771160000000, 0.096818800000000, 0.480257820000000 ] - [ 0.077450180000000, -1.063642140000000, -0.188842890000000 ] - [ 0.559493900000000, -0.230876690000000, -1.697335450000000 ]- # 6 (O) - [ -1.439771160000000, -0.096818800000000, 0.480257820000000 ] - [ -0.077450180000000, -1.063642140000000, 0.188842890000000 ] - [ 0.559493900000000, 0.230876690000000, -1.697335450000000 ]- # 7 (O) - [ -1.439771160000000, 0.096818800000000, 0.480257820000000 ] - [ 0.077450180000000, -1.063642140000000, -0.188842890000000 ] - [ 0.559493900000000, -0.230876690000000, -1.697335450000000 ]- # 8 (O) - [ -1.439771160000000, -0.096818800000000, 0.480257820000000 ] - [ -0.077450180000000, -1.063642140000000, 0.188842890000000 ] - [ 0.559493900000000, 0.230876690000000, -1.697335450000000 ]- # 9 (O) - [ -1.166453580000000, 0.186196030000000, -0.400793740000000 ] - [ 0.172824140000000, -1.166684040000000, 0.572914530000000 ] - [ -0.332885140000000, 0.472225310000000, -1.902150660000000 ]- # 10 (O) - [ -1.166453580000000, -0.186196030000000, -0.400793740000000 ] - [ -0.172824140000000, -1.166684040000000, -0.572914530000000 ] - [ -0.332885140000000, -0.472225310000000, -1.902150660000000 ]- # 11 (O) - [ -1.166453580000000, 0.186196030000000, -0.400793740000000 ] - [ 0.172824140000000, -1.166684040000000, 0.572914530000000 ] - [ -0.332885140000000, 0.472225310000000, -1.902150660000000 ]- # 12 (O) - [ -1.166453580000000, -0.186196030000000, -0.400793740000000 ] - [ -0.172824140000000, -1.166684040000000, -0.572914530000000 ] - [ -0.332885140000000, -0.472225310000000, -1.902150660000000 ]- # 13 (O) - [ -1.018106070000000, -0.023001240000000, -0.025331610000000 ] - [ -0.051827460000000, -2.224796910000000, 0.079711320000000 ] - [ 0.009613330000000, 0.079948770000000, -0.972651880000000 ]- # 14 (O) - [ -1.018106070000000, 0.023001240000000, -0.025331610000000 ] - [ 0.051827460000000, -2.224796910000000, -0.079711320000000 ] - [ 0.009613330000000, -0.079948770000000, -0.972651880000000 ]- # 15 (O) - [ -1.018106070000000, -0.023001240000000, -0.025331610000000 ] - [ -0.051827460000000, -2.224796910000000, 0.079711320000000 ] - [ 0.009613330000000, 0.079948770000000, -0.972651880000000 ]- # 16 (O) - [ -1.018106070000000, 0.023001240000000, -0.025331610000000 ] - [ 0.051827460000000, -2.224796910000000, -0.079711320000000 ] - [ 0.009613330000000, -0.079948770000000, -0.972651880000000 ]- # 17 (O) - [ -1.995069490000000, 0.351083740000000, -0.228751770000000 ] - [ 0.326696640000000, -1.123081880000000, -0.010080920000000 ] - [ -0.162359680000000, 0.000774440000000, -1.066561970000000 ]- # 18 (O) - [ -1.995069490000000, -0.351083740000000, -0.228751770000000 ] - [ -0.326696640000000, -1.123081880000000, 0.010080920000000 ] - [ -0.162359680000000, -0.000774440000000, -1.066561970000000 ]- # 19 (O) - [ -1.995069490000000, 0.351083740000000, -0.228751770000000 ] - [ 0.326696640000000, -1.123081880000000, -0.010080920000000 ] - [ -0.162359680000000, 0.000774440000000, -1.066561970000000 ]- # 20 (O) - [ -1.995069490000000, -0.351083740000000, -0.228751770000000 ] - [ -0.326696640000000, -1.123081880000000, 0.010080920000000 ] - [ -0.162359680000000, -0.000774440000000, -1.066561970000000 ]- # 21 (S) - [ 3.265099870000000, 0.011093640000000, 0.098707150000000 ] - [ -0.029825770000000, 3.197217510000000, -0.188401460000000 ] - [ -0.024934020000000, -0.077824150000000, 3.313429270000000 ]- # 22 (S) - [ 3.265099870000001, -0.011093640000000, 0.098707150000000 ] - [ 0.029825770000000, 3.197217510000000, 0.188401460000000 ] - [ -0.024934020000000, 0.077824150000000, 3.313429270000000 ]- # 23 (S) - [ 3.265099870000001, 0.011093640000000, 0.098707150000000 ] - [ -0.029825770000000, 3.197217510000000, -0.188401460000000 ] - [ -0.024934020000000, -0.077824150000000, 3.313429270000000 ]- # 24 (S) - [ 3.265099870000001, -0.011093640000000, 0.098707150000000 ] - [ 0.029825770000000, 3.197217510000000, 0.188401460000000 ] - [ -0.024934020000000, 0.077824150000000, 3.313429270000000 ]- # 25 (Rb) - [ 1.221309920000000, -0.000437180000000, -0.024331500000000 ] - [ -0.001802710000000, 1.318041300000000, -0.017604840000000 ] - [ 0.049940180000000, -0.029364730000000, 1.214187720000000 ]- # 26 (Rb) - [ 1.221309920000000, 0.000437180000000, -0.024331500000000 ] - [ 0.001802710000000, 1.318041300000000, 0.017604840000000 ] - [ 0.049940180000000, 0.029364730000000, 1.214187720000000 ]- # 27 (Rb) - [ 1.221309920000000, -0.000437180000000, -0.024331500000000 ] - [ -0.001802710000000, 1.318041300000000, -0.017604840000000 ] - [ 0.049940180000000, -0.029364730000000, 1.214187720000000 ]- # 28 (Rb) - [ 1.221309920000000, 0.000437180000000, -0.024331500000000 ] - [ 0.001802710000000, 1.318041300000000, 0.017604840000000 ] - [ 0.049940180000000, 0.029364730000000, 1.214187720000000 ]dielectric_constant: - [ 2.314390510000000, 0.000000000000000, 0.007484110000000 ] - [ 0.000000000000000, 2.316444280000000, 0.000000000000000 ] - [ 0.007485110000000, 0.000000000000000, 2.316079580000000 ]displacements:- atom: 1 displacement: [ 0.0099999647318853, 0.0000000000000000, 0.0000265586341840 ] forces: - [ -0.0522140200000000, 0.0003434700000000, 0.0013793800000000 ] - [ 0.0022632500000000, 0.0003164100000000, 0.0001555900000000 ] - [ -0.0000691300000000, 0.0003288800000000, -0.0001943300000000 ] - [ -0.0000422300000000, 0.0003411000000000, -0.0001964100000000 ] - [ 0.0003843500000000, -0.0000644500000000, -0.0015927900000000 ] - [ -0.0002109900000000, -0.0006097800000000, 0.0008388900000000 ] - [ -0.0000530200000000, -0.0003646000000000, -0.0002012600000000 ] - [ -0.0000577100000000, -0.0003721700000000, -0.0001884300000000 ] - [ 0.0001260600000000, -0.0017798500000000, 0.0000253400000000 ] - [ 0.0000662200000000, 0.0009936700000000, 0.0003481300000000 ] - [ 0.0000461900000000, -0.0002193400000000, 0.0001377400000000 ] - [ 0.0000887500000000, -0.0005024600000000, 0.0002265000000000 ] - [ -0.0000606200000000, 0.0003419000000000, 0.0002189200000000 ] - [ 0.0001779500000000, 0.0003535700000000, 0.0001759300000000 ] - [ -0.0000600800000000, 0.0001497500000000, 0.0002393500000000 ] - [ 0.0001778700000000, 0.0003588200000000, 0.0002106200000000 ] - [ 0.0177555000000000, 0.0061283400000000, 0.0001538100000000 ] - [ -0.0041706400000000, -0.0004257600000000, 0.0009421800000000 ] - [ -0.0001761600000000, -0.0005034200000000, 0.0006571100000000 ] - [ -0.0001913800000000, -0.0005081000000000, 0.0006466800000000 ] - [ -0.0005794900000000, 0.0008181400000000, 0.0024530200000000 ] - [ 0.0000300800000000, 0.0004651000000000, 0.0001333700000000 ] - [ -0.0001773500000000, 0.0005415400000000, 0.0006452100000000 ] - [ -0.0001852500000000, 0.0005405700000000, 0.0006406900000000 ] - [ 0.0008115300000000, 0.0003135200000000, -0.0013390500000000 ] - [ -0.0004016400000000, 0.0003711000000000, -0.0003734900000000 ] - [ 0.0005388900000000, 0.0003686100000000, -0.0007290500000000 ] - [ -0.0001130500000000, 0.0006407300000000, -0.0005739400000000 ] - [ 0.0001413300000000, -0.0008087200000000, -0.0001280400000000 ] - [ 0.0002219500000000, -0.0001863200000000, -0.0012221500000000 ] - [ 0.0000492000000000, -0.0005181300000000, -0.0003199000000000 ] - [ 0.0002969300000000, -0.0004989400000000, -0.0010081000000000 ] - [ -0.0006304300000000, -0.0005581000000000, 0.0061170500000000 ] - [ -0.0033141800000000, 0.0010375600000000, -0.0033725100000000 ] - [ -0.0000436800000000, 0.0002611100000000, -0.0001514900000000 ] - [ -0.0000542100000000, 0.0002842500000000, -0.0001831300000000 ] - [ 0.0000415900000000, 0.0006401400000000, 0.0008136300000000 ] - [ 0.0000769300000000, -0.0000772900000000, -0.0004137300000000 ] - [ 0.0000363200000000, 0.0002037600000000, 0.0003374900000000 ] - [ 0.0000769100000000, 0.0003569900000000, 0.0000326600000000 ] - [ 0.0002400800000000, -0.0005250900000000, 0.0005433400000000 ] - [ -0.0003606800000000, -0.0002691200000000, -0.0000380900000000 ] - [ 0.0004080000000000, -0.0003938200000000, 0.0002111000000000 ] - [ -0.0002917900000000, -0.0000958700000000, 0.0000235900000000 ] - [ 0.0053607300000000, -0.0016820700000000, -0.0059124600000000 ] - [ -0.0009492600000000, -0.0005129600000000, -0.0009583900000000 ] - [ -0.0000319100000000, -0.0002345500000000, -0.0001470400000000 ] - [ -0.0000595700000000, -0.0002375300000000, -0.0001649000000000 ] - [ 0.0008403200000000, 0.0010905200000000, 0.0006763100000000 ] - [ -0.0003009500000000, -0.0004313000000000, -0.0003920800000000 ] - [ 0.0000208900000000, -0.0003539600000000, -0.0001717900000000 ] - [ -0.0000174300000000, -0.0003406500000000, -0.0001724000000000 ] - [ 0.0018807000000000, -0.0001305200000000, 0.0000730800000000 ] - [ -0.0010161000000000, -0.0003074300000000, 0.0001286400000000 ] - [ 0.0001650300000000, -0.0003193600000000, 0.0001850700000000 ] - [ -0.0001458800000000, -0.0003796300000000, 0.0001365000000000 ] - [ 0.0000176400000000, 0.0004175900000000, 0.0003461700000000 ] - [ 0.0000074900000000, 0.0003958000000000, -0.0000012600000000 ] - [ -0.0000641800000000, 0.0000156100000000, 0.0005400800000000 ] - [ 0.0000651000000000, 0.0008032800000000, -0.0001390300000000 ] - [ -0.0025181900000000, 0.0041552900000000, 0.0029253800000000 ] - [ -0.0024182400000000, -0.0023015000000000, -0.0016992800000000 ] - [ 0.0000021100000000, 0.0003783100000000, -0.0001599300000000 ] - [ -0.0000029300000000, 0.0004499500000000, -0.0001694000000000 ] - [ 0.0022566500000000, 0.0001553100000000, 0.0006762300000000 ] - [ -0.0008744200000000, 0.0006638800000000, 0.0006898800000000 ] - [ -0.0003254900000000, 0.0005031500000000, 0.0003883800000000 ] - [ -0.0003600500000000, 0.0005161800000000, 0.0003918500000000 ] - [ 0.0016798400000000, 0.0012203100000000, -0.0000499900000000 ] - [ -0.0004816800000000, 0.0006386600000000, -0.0005234400000000 ] - [ 0.0008501400000000, 0.0008811400000000, -0.0003628500000000 ] - [ -0.0001405100000000, 0.0001821700000000, -0.0004058000000000 ] - [ 0.0003948600000000, -0.0005657900000000, -0.0001528200000000 ] - [ 0.0003260700000000, -0.0004357500000000, -0.0006147000000000 ] - [ 0.0003781800000000, -0.0005390700000000, -0.0003345800000000 ] - [ 0.0003322100000000, -0.0003654700000000, -0.0004368400000000 ] - [ -0.0067037900000000, -0.0011064900000000, 0.0021066700000000 ] - [ 0.0071578300000000, -0.0052815900000000, 0.0061011800000000 ] - [ -0.0003425300000000, -0.0004756000000000, 0.0003963100000000 ] - [ -0.0003211900000000, -0.0004654100000000, 0.0003911500000000 ] - [ 0.0162794500000000, -0.0025916300000000, -0.0159838600000000 ] - [ 0.0171329900000000, 0.0013004600000000, 0.0073817500000000 ] - [ 0.0008991700000000, -0.0001485700000000, -0.0002260000000000 ] - [ 0.0008934800000000, -0.0002161400000000, -0.0002008000000000 ] - [ -0.0009858100000000, -0.0001913800000000, -0.0008547900000000 ] - [ -0.0009411400000000, -0.0001123400000000, 0.0012233400000000 ] - [ -0.0007955700000000, 0.0001961600000000, -0.0002528600000000 ] - [ -0.0010799300000000, -0.0005954100000000, 0.0006431000000000 ] - [ -0.0009219500000000, -0.0001515500000000, 0.0002767400000000 ] - [ 0.0005809100000000, 0.0000175700000000, 0.0001894700000000 ] - [ -0.0019093400000000, 0.0000627000000000, 0.0001500100000000 ] - [ -0.0000389400000000, 0.0001356000000000, 0.0003487600000000 ] - [ -0.0022115000000000, -0.0009716400000000, -0.0026536600000000 ] - [ 0.0015928900000000, 0.0003184700000000, 0.0009290800000000 ] - [ 0.0008755400000000, 0.0000845900000000, -0.0002215900000000 ] - [ 0.0009235900000000, 0.0000767300000000, -0.0001914900000000 ] - [ 0.0011326700000000, 0.0003495700000000, -0.0002348600000000 ] - [ -0.0015903900000000, 0.0001814600000000, -0.0003223800000000 ] - [ 0.0000801400000000, 0.0002217400000000, -0.0001172700000000 ] - [ 0.0000379000000000, 0.0002186800000000, -0.0001091000000000 ] - [ -0.0000896200000000, 0.0002244500000000, 0.0000915800000000 ] - [ -0.0000197800000000, 0.0002251900000000, 0.0001034300000000 ] - [ -0.0013696200000000, 0.0001345100000000, 0.0001948300000000 ] - [ 0.0007752500000000, 0.0003167400000000, -0.0001291700000000 ] - [ 0.0020130000000000, 0.0019310200000000, -0.0019258800000000 ] - [ 0.0019453800000000, -0.0025647600000000, 0.0025759300000000 ] - [ -0.0000482200000000, -0.0003208200000000, 0.0000960500000000 ] - [ -0.0000696300000000, -0.0002163600000000, 0.0001286500000000 ] - [ 0.0007366700000000, 0.0013528800000000, 0.0011388600000000 ] - [ 0.0008043200000000, -0.0019390400000000, -0.0011193300000000 ] - [ 0.0000601400000000, -0.0003593200000000, -0.0000895800000000 ] - [ 0.0000483200000000, -0.0001877600000000, -0.0001042200000000 ]- atom: 1 displacement: [ -0.0099999647318853, 0.0000000000000000, -0.0000265586341840 ] forces: - [ 0.0532640100000000, 0.0012972500000000, -0.0026011000000000 ] - [ -0.0023727600000000, 0.0003881600000000, -0.0005436900000000 ] - [ -0.0000430100000000, 0.0003748900000000, -0.0001934700000000 ] - [ -0.0000700300000000, 0.0003626600000000, -0.0001914700000000 ] - [ -0.0005002900000000, -0.0006411300000000, 0.0012057600000000 ] - [ 0.0001035700000000, -0.0000947800000000, -0.0012305200000000 ] - [ -0.0000578900000000, -0.0003375300000000, -0.0001914900000000 ] - [ -0.0000531800000000, -0.0003291900000000, -0.0002041700000000 ] - [ -0.0000084300000000, 0.0010839300000000, 0.0003621900000000 ] - [ 0.0000407600000000, -0.0016912200000000, 0.0000376300000000 ] - [ 0.0000661200000000, -0.0004863200000000, 0.0002499400000000 ] - [ 0.0000226500000000, -0.0002028300000000, 0.0001608400000000 ] - [ 0.0001701600000000, 0.0003589000000000, 0.0001778600000000 ] - [ -0.0000679800000000, 0.0003528800000000, 0.0002138300000000 ] - [ 0.0001700200000000, 0.0005576400000000, 0.0001519000000000 ] - [ -0.0000680600000000, 0.0003441800000000, 0.0001797600000000 ] - [ -0.0195105500000000, -0.0076420000000000, 0.0015435600000000 ] - [ 0.0038017700000000, -0.0006163000000000, 0.0003253900000000 ] - [ -0.0001906700000000, -0.0005445100000000, 0.0006388300000000 ] - [ -0.0001745400000000, -0.0005401800000000, 0.0006493500000000 ] - [ 0.0002158600000000, 0.0002300600000000, -0.0011927800000000 ] - [ -0.0003986200000000, 0.0005834300000000, 0.0011666500000000 ] - [ -0.0001884800000000, 0.0005081400000000, 0.0006495100000000 ] - [ -0.0001817400000000, 0.0005085400000000, 0.0006554800000000 ] - [ -0.0004606500000000, 0.0007550300000000, 0.0000596600000000 ] - [ 0.0007691500000000, 0.0006741400000000, -0.0009239200000000 ] - [ -0.0001732700000000, 0.0006802200000000, -0.0005665000000000 ] - [ 0.0004799000000000, 0.0004084300000000, -0.0007229400000000 ] - [ 0.0002277200000000, -0.0002420500000000, -0.0011687500000000 ] - [ 0.0001434400000000, -0.0008654800000000, -0.0000705600000000 ] - [ 0.0003181900000000, -0.0005303000000000, -0.0009766800000000 ] - [ 0.0000686300000000, -0.0005498400000000, -0.0002865400000000 ] - [ 0.0005426500000000, 0.0010723400000000, -0.0064750700000000 ] - [ 0.0032511700000000, -0.0005164500000000, 0.0030577300000000 ] - [ -0.0000505000000000, 0.0002471600000000, -0.0001685800000000 ] - [ -0.0000392800000000, 0.0002237300000000, -0.0001378100000000 ] - [ 0.0000511200000000, -0.0001348700000000, -0.0004953300000000 ] - [ 0.0000173800000000, 0.0005837100000000, 0.0007349300000000 ] - [ 0.0000578500000000, 0.0003046900000000, -0.0000174000000000 ] - [ 0.0000164100000000, 0.0001504000000000, 0.0002875900000000 ] - [ -0.0001565100000000, 0.0000426600000000, -0.0002379700000000 ] - [ 0.0004544600000000, -0.0002421500000000, 0.0003589300000000 ] - [ -0.0003150100000000, -0.0001153100000000, 0.0001103500000000 ] - [ 0.0003857200000000, -0.0004108200000000, 0.0002965800000000 ] - [ -0.0055365600000000, 0.0011572300000000, 0.0055585500000000 ] - [ 0.0008576900000000, 0.0000076200000000, 0.0006435300000000 ] - [ -0.0000615100000000, -0.0002725300000000, -0.0001741700000000 ] - [ -0.0000342700000000, -0.0002699500000000, -0.0001555500000000 ] - [ -0.0008477100000000, -0.0018645200000000, -0.0010263900000000 ] - [ 0.0003035800000000, -0.0003233400000000, 0.0000542700000000 ] - [ -0.0000177500000000, -0.0004004200000000, -0.0001692000000000 ] - [ 0.0000200000000000, -0.0004158100000000, -0.0001672100000000 ] - [ -0.0018851800000000, -0.0007771000000000, 0.0002657300000000 ] - [ 0.0010156200000000, -0.0004577100000000, 0.0002069700000000 ] - [ -0.0001660200000000, -0.0004370200000000, 0.0001519800000000 ] - [ 0.0001451200000000, -0.0003754800000000, 0.0001998900000000 ] - [ -0.0000206800000000, 0.0003369300000000, -0.0000070900000000 ] - [ -0.0000109000000000, 0.0003587800000000, 0.0003413300000000 ] - [ 0.0000626300000000, 0.0007408800000000, -0.0002016800000000 ] - [ -0.0000688100000000, -0.0000470000000000, 0.0004785100000000 ] - [ 0.0025368700000000, -0.0034144400000000, -0.0032831700000000 ] - [ 0.0024137900000000, 0.0030649800000000, 0.0013429200000000 ] - [ -0.0000017700000000, 0.0003794400000000, -0.0001767500000000 ] - [ 0.0000041900000000, 0.0003080600000000, -0.0001672700000000 ] - [ -0.0029449400000000, 0.0008273400000000, 0.0001072900000000 ] - [ 0.0002040300000000, 0.0003170500000000, 0.0000974600000000 ] - [ -0.0003451400000000, 0.0004775000000000, 0.0003962300000000 ] - [ -0.0003097800000000, 0.0004636200000000, 0.0003927100000000 ] - [ -0.0009904300000000, -0.0002240000000000, -0.0007307800000000 ] - [ 0.0011498100000000, 0.0003365300000000, -0.0002624900000000 ] - [ -0.0001792000000000, 0.0000974900000000, -0.0004218200000000 ] - [ 0.0008112100000000, 0.0007984700000000, -0.0003794300000000 ] - [ 0.0002749100000000, -0.0004148800000000, -0.0006312300000000 ] - [ 0.0003425300000000, -0.0005446800000000, -0.0001712900000000 ] - [ 0.0002923500000000, -0.0004400700000000, -0.0004501800000000 ] - [ 0.0003368700000000, -0.0006148600000000, -0.0003485200000000 ] - [ 0.0060109200000000, 0.0001353400000000, -0.0013072700000000 ] - [ -0.0074455900000000, 0.0040751500000000, -0.0048915900000000 ] - [ -0.0003284600000000, -0.0005037200000000, 0.0003881800000000 ] - [ -0.0003480400000000, -0.0005130500000000, 0.0003936300000000 ] - [ -0.0146054100000000, 0.0022720500000000, 0.0156049600000000 ] - [ -0.0153218400000000, -0.0016451200000000, -0.0076664900000000 ] - [ 0.0008996300000000, -0.0001101600000000, -0.0001950500000000 ] - [ 0.0009037600000000, -0.0000429500000000, -0.0002204400000000 ] - [ -0.0008125400000000, -0.0000621400000000, 0.0012752300000000 ] - [ -0.0008548500000000, -0.0001407500000000, -0.0008082800000000 ] - [ -0.0010045000000000, -0.0004523400000000, 0.0006719000000000 ] - [ -0.0007165500000000, 0.0003369600000000, -0.0002235500000000 ] - [ -0.0008818100000000, 0.0003580600000000, 0.0001378100000000 ] - [ -0.0023799100000000, 0.0002516100000000, 0.0002313300000000 ] - [ 0.0001084100000000, 0.0001935900000000, 0.0002688900000000 ] - [ -0.0017623900000000, 0.0001180300000000, 0.0000710400000000 ] - [ 0.0040690800000000, 0.0012499500000000, 0.0023027800000000 ] - [ 0.0002089800000000, -0.0000652300000000, -0.0013583800000000 ] - [ 0.0009234000000000, 0.0001704400000000, -0.0001956500000000 ] - [ 0.0008748900000000, 0.0001811100000000, -0.0002283500000000 ] - [ -0.0010143700000000, 0.0001421900000000, 0.0000243600000000 ] - [ 0.0017113300000000, 0.0003098900000000, 0.0000960800000000 ] - [ 0.0000383000000000, 0.0002702400000000, -0.0000973100000000 ] - [ 0.0000806100000000, 0.0002733900000000, -0.0001059800000000 ] - [ -0.0000292300000000, 0.0002664100000000, 0.0001207100000000 ] - [ -0.0000988600000000, 0.0002680000000000, 0.0001116800000000 ] - [ 0.0012530300000000, 0.0003606500000000, 0.0000148300000000 ] - [ -0.0008943400000000, 0.0001761800000000, 0.0003467900000000 ] - [ -0.0021222900000000, -0.0024006300000000, 0.0021192400000000 ] - [ -0.0020724800000000, 0.0020955600000000, -0.0023827800000000 ] - [ -0.0000706100000000, -0.0001728000000000, 0.0001184000000000 ] - [ -0.0000484400000000, -0.0002772000000000, 0.0000857000000000 ] - [ -0.0006169700000000, -0.0018534400000000, -0.0013578800000000 ] - [ -0.0006895400000000, 0.0014366000000000, 0.0008993400000000 ] - [ 0.0000607300000000, -0.0001340900000000, -0.0001247800000000 ] - [ 0.0000681000000000, -0.0003058100000000, -0.0001097400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005429400000000, -0.0435636200000000, 0.0007688500000000 ] - [ -0.0000918600000000, -0.0005886400000000, 0.0000801100000000 ] - [ -0.0000784400000000, 0.0010440900000000, -0.0001397000000000 ] - [ -0.0000663100000000, 0.0008247800000000, -0.0001446800000000 ] - [ -0.0003442700000000, -0.0005523500000000, -0.0003124700000000 ] - [ 0.0002058800000000, -0.0005159300000000, -0.0003176900000000 ] - [ -0.0000428800000000, 0.0000172800000000, -0.0002438600000000 ] - [ -0.0000338500000000, 0.0000152200000000, -0.0002518500000000 ] - [ -0.0013826500000000, -0.0011616700000000, 0.0007842100000000 ] - [ 0.0013983400000000, -0.0011459000000000, 0.0011414800000000 ] - [ 0.0001877100000000, 0.0001754000000000, 0.0001716000000000 ] - [ -0.0000940300000000, 0.0001972900000000, 0.0001256700000000 ] - [ 0.0002611400000000, 0.0008847000000000, -0.0010876500000000 ] - [ 0.0000460700000000, 0.0004892700000000, 0.0002323100000000 ] - [ 0.0000642900000000, 0.0008849200000000, 0.0004223200000000 ] - [ 0.0000544900000000, 0.0004907300000000, 0.0001698900000000 ] - [ 0.0053411400000000, 0.0062154300000000, 0.0006021300000000 ] - [ 0.0017642300000000, 0.0010059200000000, 0.0002205000000000 ] - [ -0.0000588700000000, -0.0011449200000000, 0.0004919500000000 ] - [ -0.0002123500000000, -0.0010528300000000, 0.0005271900000000 ] - [ 0.0003584700000000, 0.0006447300000000, -0.0014419700000000 ] - [ -0.0002998600000000, 0.0011517300000000, 0.0006568200000000 ] - [ -0.0003108300000000, -0.0000325700000000, 0.0008733600000000 ] - [ -0.0002140600000000, 0.0000701500000000, 0.0006731300000000 ] - [ 0.0029112800000000, -0.0039272700000000, -0.0043580100000000 ] - [ -0.0000182400000000, 0.0009458600000000, -0.0007751500000000 ] - [ 0.0001471100000000, -0.0002537700000000, -0.0006320300000000 ] - [ 0.0002513000000000, 0.0000848400000000, -0.0006931100000000 ] - [ -0.0001832900000000, -0.0006289900000000, -0.0000945200000000 ] - [ 0.0002471200000000, -0.0006503800000000, -0.0005546100000000 ] - [ 0.0002692900000000, -0.0009348900000000, -0.0007670300000000 ] - [ 0.0001030300000000, -0.0008683200000000, -0.0005959700000000 ] - [ -0.0007696300000000, 0.0013941200000000, 0.0011115100000000 ] - [ 0.0020060200000000, 0.0012228600000000, 0.0008762300000000 ] - [ 0.0001033500000000, -0.0003266400000000, 0.0000724200000000 ] - [ -0.0000414100000000, -0.0002543400000000, 0.0000274600000000 ] - [ 0.0003246300000000, 0.0004926500000000, 0.0002945300000000 ] - [ -0.0001665800000000, 0.0003291000000000, -0.0001557400000000 ] - [ -0.0000360500000000, -0.0001522500000000, -0.0000617200000000 ] - [ 0.0000598700000000, -0.0001787400000000, 0.0000697000000000 ] - [ 0.0017805100000000, -0.0056229500000000, 0.0034309000000000 ] - [ -0.0000985400000000, 0.0000404800000000, 0.0000104900000000 ] - [ 0.0000873300000000, -0.0012263100000000, 0.0003881200000000 ] - [ 0.0001942600000000, -0.0007426100000000, 0.0003575500000000 ] - [ -0.0016012000000000, 0.0034559200000000, 0.0023419600000000 ] - [ 0.0000670700000000, 0.0004818400000000, -0.0000019500000000 ] - [ -0.0001215600000000, -0.0009047200000000, -0.0003882000000000 ] - [ -0.0000878800000000, -0.0007551700000000, -0.0003867600000000 ] - [ 0.0000284600000000, 0.0000555300000000, -0.0012409900000000 ] - [ 0.0000211500000000, 0.0004190400000000, -0.0002376000000000 ] - [ -0.0000494000000000, -0.0017268200000000, 0.0001421700000000 ] - [ -0.0000143100000000, -0.0011706800000000, -0.0001429700000000 ] - [ 0.0000667900000000, 0.0201014900000000, -0.0000667700000000 ] - [ 0.0000539200000000, 0.0008620300000000, 0.0000347900000000 ] - [ 0.0000134400000000, -0.0018630100000000, 0.0001291700000000 ] - [ -0.0000010100000000, -0.0013690400000000, 0.0001344100000000 ] - [ -0.0000059100000000, 0.0000177300000000, 0.0003000200000000 ] - [ -0.0000652000000000, 0.0000045900000000, 0.0001658800000000 ] - [ 0.0000276000000000, -0.0001874500000000, 0.0001593900000000 ] - [ -0.0000280600000000, -0.0001848800000000, 0.0002201000000000 ] - [ 0.0003426900000000, 0.0054932700000000, 0.0007154700000000 ] - [ 0.0000280000000000, 0.0061217200000000, -0.0005871900000000 ] - [ 0.0000264900000000, -0.0007372000000000, -0.0002092400000000 ] - [ 0.0000100700000000, -0.0007581300000000, -0.0002141200000000 ] - [ -0.0020123500000000, 0.0013225500000000, -0.0005022100000000 ] - [ -0.0004225400000000, 0.0012093500000000, 0.0004738300000000 ] - [ -0.0001039600000000, -0.0001032700000000, 0.0004346100000000 ] - [ -0.0002104800000000, 0.0000181500000000, 0.0003995500000000 ] - [ -0.0035377900000000, -0.0045552600000000, -0.0015561600000000 ] - [ 0.0009582300000000, 0.0008410900000000, -0.0003601900000000 ] - [ 0.0001995300000000, -0.0004517800000000, -0.0003550400000000 ] - [ 0.0000898600000000, -0.0000066200000000, -0.0003664100000000 ] - [ 0.0002983300000000, -0.0005115400000000, -0.0003813300000000 ] - [ 0.0003109200000000, -0.0004177100000000, -0.0000434700000000 ] - [ 0.0004795200000000, -0.0008687600000000, -0.0003729000000000 ] - [ 0.0004053900000000, -0.0008825700000000, -0.0004528500000000 ] - [ -0.0018635400000000, 0.0001965000000000, 0.0013931000000000 ] - [ -0.0027815000000000, 0.0075196800000000, -0.0038547300000000 ] - [ -0.0003967700000000, -0.0009787200000000, 0.0003704800000000 ] - [ -0.0006204200000000, -0.0011775100000000, 0.0003489000000000 ] - [ 0.0038223300000000, -0.0068122500000000, -0.0047927800000000 ] - [ -0.0052013300000000, -0.0088426400000000, -0.0007566200000000 ] - [ 0.0006915600000000, 0.0014692500000000, -0.0002027500000000 ] - [ 0.0011309800000000, 0.0014988200000000, -0.0001578800000000 ] - [ -0.0007344200000000, 0.0002076900000000, -0.0003818900000000 ] - [ -0.0007918900000000, 0.0003295300000000, 0.0002447700000000 ] - [ -0.0010229200000000, 0.0008227000000000, 0.0004701600000000 ] - [ -0.0008926400000000, 0.0007956600000000, 0.0001829100000000 ] - [ -0.0015933500000000, 0.0202306700000000, 0.0021446100000000 ] - [ -0.0011659200000000, -0.0014736400000000, 0.0002723300000000 ] - [ -0.0008164200000000, 0.0025585400000000, -0.0000231200000000 ] - [ -0.0008249200000000, 0.0015187400000000, 0.0001365200000000 ] - [ 0.0025357400000000, 0.0007661900000000, 0.0061269100000000 ] - [ 0.0009808500000000, -0.0012215900000000, -0.0003279400000000 ] - [ 0.0009170800000000, 0.0019610500000000, -0.0002936300000000 ] - [ 0.0008841600000000, 0.0013544400000000, -0.0001136300000000 ] - [ 0.0000638300000000, -0.0008457600000000, -0.0001073200000000 ] - [ 0.0000792900000000, -0.0011401500000000, 0.0018363100000000 ] - [ 0.0000561900000000, 0.0008221300000000, -0.0001227800000000 ] - [ 0.0000547200000000, 0.0008969000000000, -0.0001744500000000 ] - [ 0.0000075000000000, 0.0011041400000000, 0.0006622300000000 ] - [ -0.0000717000000000, 0.0005407500000000, 0.0000736600000000 ] - [ -0.0000654700000000, 0.0011336900000000, -0.0013904300000000 ] - [ -0.0000665700000000, 0.0004783900000000, 0.0001875900000000 ] - [ 0.0019857000000000, -0.0014643300000000, -0.0010998300000000 ] - [ -0.0023859800000000, -0.0014598300000000, -0.0012286900000000 ] - [ -0.0001082700000000, 0.0004094600000000, 0.0001373700000000 ] - [ -0.0000031900000000, 0.0004086300000000, 0.0001390000000000 ] - [ 0.0014082500000000, 0.0005065900000000, 0.0005110100000000 ] - [ -0.0015378500000000, 0.0008033000000000, 0.0006852400000000 ] - [ -0.0004309700000000, 0.0004942400000000, -0.0002605600000000 ] - [ 0.0005121100000000, 0.0005434000000000, -0.0003718100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004032800000000, 0.0422078900000000, -0.0012910900000000 ] - [ -0.0000194400000000, 0.0012920700000000, -0.0004631200000000 ] - [ -0.0000332300000000, -0.0003357600000000, -0.0002466500000000 ] - [ -0.0000452100000000, -0.0001159800000000, -0.0002414300000000 ] - [ 0.0002301400000000, -0.0001478200000000, -0.0000798100000000 ] - [ -0.0003119100000000, -0.0001835900000000, -0.0000737000000000 ] - [ -0.0000671300000000, -0.0007203000000000, -0.0001463800000000 ] - [ -0.0000759000000000, -0.0007197900000000, -0.0001383000000000 ] - [ 0.0014859900000000, 0.0004509900000000, -0.0003941500000000 ] - [ -0.0012789400000000, 0.0004364600000000, -0.0007495300000000 ] - [ -0.0000778900000000, -0.0008794100000000, 0.0002161900000000 ] - [ 0.0002074300000000, -0.0009010800000000, 0.0002626800000000 ] - [ -0.0001506600000000, -0.0001763100000000, 0.0014714200000000 ] - [ 0.0000637100000000, 0.0002163700000000, 0.0001584200000000 ] - [ 0.0000464600000000, -0.0001766400000000, -0.0000351400000000 ] - [ 0.0000554400000000, 0.0002182800000000, 0.0002200400000000 ] - [ -0.0057692500000000, -0.0071869500000000, 0.0007267300000000 ] - [ -0.0021199600000000, -0.0020473300000000, 0.0010725000000000 ] - [ -0.0003098700000000, 0.0000980000000000, 0.0008047100000000 ] - [ -0.0001584800000000, 0.0000063600000000, 0.0007712400000000 ] - [ -0.0007265500000000, 0.0003973700000000, 0.0027055700000000 ] - [ -0.0000716100000000, -0.0001039600000000, 0.0006422200000000 ] - [ -0.0000588500000000, 0.0010810300000000, 0.0004249600000000 ] - [ -0.0001559000000000, 0.0009787700000000, 0.0006241500000000 ] - [ -0.0025267100000000, 0.0049478900000000, 0.0030407400000000 ] - [ 0.0003858300000000, 0.0001067800000000, -0.0005215300000000 ] - [ 0.0002243400000000, 0.0013042800000000, -0.0006681900000000 ] - [ 0.0001178600000000, 0.0009617500000000, -0.0006059500000000 ] - [ 0.0005509800000000, -0.0004153900000000, -0.0012004500000000 ] - [ 0.0001227000000000, -0.0003935700000000, -0.0007433800000000 ] - [ 0.0000986300000000, -0.0001136200000000, -0.0005277400000000 ] - [ 0.0002666900000000, -0.0001806200000000, -0.0007010400000000 ] - [ 0.0006743200000000, -0.0008853700000000, -0.0014132000000000 ] - [ -0.0020771600000000, -0.0007079600000000, -0.0011803100000000 ] - [ -0.0001957600000000, 0.0008344400000000, -0.0003916000000000 ] - [ -0.0000522700000000, 0.0007627800000000, -0.0003482600000000 ] - [ -0.0002295300000000, 0.0000198300000000, 0.0000277200000000 ] - [ 0.0002594700000000, 0.0001828700000000, 0.0004757600000000 ] - [ 0.0001299800000000, 0.0006590300000000, 0.0003814600000000 ] - [ 0.0000319300000000, 0.0006843900000000, 0.0002483800000000 ] - [ -0.0016819200000000, 0.0050937700000000, -0.0030971800000000 ] - [ 0.0001911500000000, -0.0005431500000000, 0.0003094900000000 ] - [ 0.0000061000000000, 0.0007244000000000, -0.0000660600000000 ] - [ -0.0001008800000000, 0.0002348400000000, -0.0000351500000000 ] - [ 0.0014930400000000, -0.0039237800000000, -0.0026331500000000 ] - [ -0.0001605800000000, -0.0009890200000000, -0.0003212800000000 ] - [ 0.0000276700000000, 0.0003972200000000, 0.0000663200000000 ] - [ -0.0000056500000000, 0.0002483900000000, 0.0000653500000000 ] - [ -0.0000333400000000, -0.0008494100000000, 0.0009043100000000 ] - [ -0.0000191900000000, -0.0011836800000000, -0.0001014900000000 ] - [ 0.0000514100000000, 0.0009656900000000, -0.0004804900000000 ] - [ 0.0000161300000000, 0.0004128400000000, -0.0001971300000000 ] - [ -0.0000775700000000, -0.0191964900000000, 0.0004189600000000 ] - [ -0.0000541900000000, -0.0016113900000000, 0.0003020000000000 ] - [ -0.0000139400000000, 0.0011049500000000, 0.0002086200000000 ] - [ 0.0000007500000000, 0.0006075800000000, 0.0002024400000000 ] - [ 0.0000037400000000, 0.0007443800000000, 0.0000407000000000 ] - [ 0.0000627200000000, 0.0007570300000000, 0.0001740900000000 ] - [ -0.0000286600000000, 0.0009384400000000, 0.0001817000000000 ] - [ 0.0000245100000000, 0.0009399400000000, 0.0001204900000000 ] - [ -0.0003403600000000, -0.0047069200000000, -0.0010521000000000 ] - [ -0.0000335400000000, -0.0053360200000000, 0.0002493700000000 ] - [ -0.0000259300000000, 0.0014973000000000, -0.0001284000000000 ] - [ -0.0000104900000000, 0.0015186500000000, -0.0001236100000000 ] - [ 0.0013327700000000, -0.0003504800000000, 0.0012743900000000 ] - [ -0.0002379000000000, -0.0002325000000000, 0.0003137400000000 ] - [ -0.0005572700000000, 0.0010797300000000, 0.0003524000000000 ] - [ -0.0004507000000000, 0.0009583600000000, 0.0003868900000000 ] - [ 0.0041851100000000, 0.0055069600000000, 0.0007676000000000 ] - [ -0.0002925000000000, 0.0001395400000000, -0.0004255400000000 ] - [ 0.0004625700000000, 0.0014324500000000, -0.0004307400000000 ] - [ 0.0005736200000000, 0.0009823800000000, -0.0004197300000000 ] - [ 0.0003622400000000, -0.0004601200000000, -0.0004047900000000 ] - [ 0.0003512300000000, -0.0005541100000000, -0.0007412000000000 ] - [ 0.0001848800000000, -0.0001081300000000, -0.0004129500000000 ] - [ 0.0002569300000000, -0.0000950400000000, -0.0003325000000000 ] - [ 0.0011699100000000, -0.0011679300000000, -0.0005946400000000 ] - [ 0.0022415400000000, -0.0084606300000000, 0.0047417000000000 ] - [ -0.0002643700000000, 0.0000045300000000, 0.0004155700000000 ] - [ -0.0000425300000000, 0.0002023400000000, 0.0004369200000000 ] - [ -0.0019707000000000, 0.0065109600000000, 0.0043130700000000 ] - [ 0.0069275000000000, 0.0085258600000000, 0.0003132800000000 ] - [ 0.0011036400000000, -0.0017255000000000, -0.0002172600000000 ] - [ 0.0006691200000000, -0.0017556100000000, -0.0002622700000000 ] - [ -0.0010622500000000, -0.0004691400000000, 0.0007989100000000 ] - [ -0.0010068500000000, -0.0005893000000000, 0.0001750900000000 ] - [ -0.0007760900000000, -0.0010690300000000, -0.0000522900000000 ] - [ -0.0009034400000000, -0.0010458300000000, 0.0002391600000000 ] - [ -0.0002101900000000, -0.0197517800000000, -0.0017245700000000 ] - [ -0.0006329900000000, 0.0017219900000000, 0.0001462700000000 ] - [ -0.0009845500000000, -0.0023063400000000, 0.0004464100000000 ] - [ -0.0009756400000000, -0.0012537000000000, 0.0002838400000000 ] - [ -0.0007056300000000, -0.0004348900000000, -0.0065092400000000 ] - [ 0.0008181200000000, 0.0014928300000000, -0.0000922200000000 ] - [ 0.0008811100000000, -0.0016956700000000, -0.0001259100000000 ] - [ 0.0009133800000000, -0.0010918200000000, -0.0003054600000000 ] - [ 0.0000549000000000, 0.0013325600000000, -0.0001073600000000 ] - [ 0.0000386000000000, 0.0016195200000000, -0.0020491500000000 ] - [ 0.0000621800000000, -0.0003260800000000, -0.0000922200000000 ] - [ 0.0000636800000000, -0.0004014900000000, -0.0000398500000000 ] - [ -0.0001253400000000, -0.0006075100000000, -0.0004436000000000 ] - [ -0.0000468900000000, -0.0000472200000000, 0.0001418500000000 ] - [ -0.0000520600000000, -0.0006370900000000, 0.0016188100000000 ] - [ -0.0000515300000000, 0.0000227300000000, 0.0000284500000000 ] - [ -0.0020999000000000, 0.0009562800000000, 0.0013128000000000 ] - [ 0.0022632000000000, 0.0009503900000000, 0.0014410300000000 ] - [ -0.0000093700000000, -0.0009001700000000, 0.0000773500000000 ] - [ -0.0001159500000000, -0.0008992900000000, 0.0000756500000000 ] - [ -0.0013006500000000, -0.0009946000000000, -0.0007309300000000 ] - [ 0.0016694400000000, -0.0012927200000000, -0.0009078900000000 ] - [ 0.0005469500000000, -0.0009843800000000, 0.0000442900000000 ] - [ -0.0003913100000000, -0.0010330700000000, 0.0001550900000000 ]- atom: 1 displacement: [ -0.0050093872123782, 0.0000000000000000, 0.0086548275405384 ] forces: - [ 0.0283476600000000, 0.0018656000000000, -0.0432238800000000 ] - [ -0.0009130600000000, 0.0006048100000000, -0.0008446200000000 ] - [ -0.0000497600000000, 0.0004085300000000, -0.0002000200000000 ] - [ -0.0000648800000000, 0.0003994000000000, -0.0001913400000000 ] - [ -0.0014921700000000, -0.0003953800000000, 0.0015787800000000 ] - [ 0.0009160200000000, -0.0001169700000000, 0.0008242900000000 ] - [ -0.0000605900000000, -0.0003058400000000, -0.0001890700000000 ] - [ -0.0000471700000000, -0.0002925700000000, -0.0001977600000000 ] - [ -0.0001219500000000, 0.0008800800000000, 0.0002177300000000 ] - [ 0.0001823400000000, -0.0002052400000000, 0.0000421300000000 ] - [ 0.0000122400000000, -0.0004390000000000, 0.0002404300000000 ] - [ 0.0000677500000000, -0.0003361200000000, 0.0001691400000000 ] - [ 0.0001492600000000, 0.0001596800000000, 0.0001580600000000 ] - [ 0.0000072200000000, 0.0003739400000000, 0.0002677100000000 ] - [ 0.0001309800000000, 0.0015595200000000, 0.0001456300000000 ] - [ -0.0000229600000000, 0.0003152700000000, 0.0002505400000000 ] - [ -0.0114698800000000, -0.0048313600000000, 0.0042067100000000 ] - [ -0.0017381200000000, -0.0007417500000000, 0.0028997400000000 ] - [ -0.0001811400000000, -0.0005804800000000, 0.0006432500000000 ] - [ -0.0001806900000000, -0.0005720700000000, 0.0006551600000000 ] - [ 0.0012504200000000, 0.0001564600000000, -0.0059236900000000 ] - [ -0.0001551300000000, 0.0007889600000000, -0.0000239800000000 ] - [ -0.0001867000000000, 0.0004694400000000, 0.0006506500000000 ] - [ -0.0001807800000000, 0.0004754000000000, 0.0006432400000000 ] - [ -0.0006399600000000, 0.0009389100000000, 0.0004034000000000 ] - [ 0.0002608100000000, 0.0004422300000000, -0.0006382600000000 ] - [ -0.0000581100000000, 0.0008072400000000, -0.0002113500000000 ] - [ 0.0002610500000000, 0.0004849400000000, -0.0006400600000000 ] - [ 0.0005245300000000, -0.0001220700000000, -0.0013012900000000 ] - [ 0.0000778500000000, -0.0005924600000000, -0.0007123600000000 ] - [ 0.0006277600000000, -0.0007309900000000, -0.0010881900000000 ] - [ 0.0000209100000000, -0.0005562800000000, -0.0005185100000000 ] - [ 0.0017387900000000, 0.0009501000000000, -0.0037597700000000 ] - [ -0.0013181500000000, 0.0002036100000000, -0.0014471500000000 ] - [ -0.0000339100000000, 0.0002011700000000, -0.0001419000000000 ] - [ -0.0000446900000000, 0.0001902400000000, -0.0001313300000000 ] - [ 0.0001683900000000, -0.0001036300000000, -0.0004736700000000 ] - [ -0.0002903300000000, -0.0000291200000000, -0.0001370700000000 ] - [ 0.0000781600000000, 0.0001942100000000, -0.0001541700000000 ] - [ -0.0002179700000000, 0.0001616400000000, -0.0001012700000000 ] - [ 0.0004388000000000, -0.0008430700000000, 0.0007817000000000 ] - [ 0.0004037900000000, -0.0002922800000000, 0.0005393100000000 ] - [ -0.0000707800000000, -0.0005848500000000, 0.0007391500000000 ] - [ 0.0003105200000000, -0.0004201100000000, 0.0003344800000000 ] - [ -0.0080898500000000, 0.0026797100000000, 0.0170386100000000 ] - [ 0.0003018200000000, -0.0001893800000000, 0.0002893900000000 ] - [ -0.0000627200000000, -0.0003083500000000, -0.0001834500000000 ] - [ -0.0000489300000000, -0.0003130100000000, -0.0001854900000000 ] - [ -0.0016231000000000, -0.0058993100000000, -0.0029305300000000 ] - [ 0.0003431300000000, -0.0002246100000000, -0.0002532500000000 ] - [ -0.0000184900000000, -0.0004558000000000, -0.0001587800000000 ] - [ 0.0000113700000000, -0.0004822800000000, -0.0001739600000000 ] - [ -0.0009863100000000, -0.0011332100000000, 0.0018852300000000 ] - [ 0.0004499600000000, -0.0007132900000000, 0.0005182600000000 ] - [ -0.0000391900000000, -0.0004977800000000, 0.0003259400000000 ] - [ 0.0000726400000000, -0.0004375000000000, 0.0002179200000000 ] - [ 0.0000952200000000, 0.0002813900000000, -0.0000210200000000 ] - [ -0.0001082400000000, 0.0002675300000000, 0.0000940900000000 ] - [ 0.0004267200000000, 0.0003581900000000, -0.0003826900000000 ] - [ -0.0004518600000000, 0.0000637500000000, -0.0000997900000000 ] - [ 0.0023285000000000, -0.0019709400000000, -0.0018731900000000 ] - [ -0.0011716500000000, -0.0004455100000000, 0.0001892900000000 ] - [ 0.0000092700000000, 0.0002953100000000, -0.0001766900000000 ] - [ -0.0000025300000000, 0.0002667000000000, -0.0001675000000000 ] - [ -0.0052864400000000, 0.0002012800000000, -0.0033335600000000 ] - [ 0.0007354300000000, 0.0003901800000000, -0.0000202000000000 ] - [ -0.0003386400000000, 0.0004383700000000, 0.0003890600000000 ] - [ -0.0003041100000000, 0.0004316900000000, 0.0003863400000000 ] - [ -0.0001306600000000, 0.0002149800000000, -0.0005064300000000 ] - [ 0.0006894500000000, 0.0003090000000000, -0.0001702400000000 ] - [ 0.0001683600000000, 0.0003685000000000, -0.0001110100000000 ] - [ 0.0005617600000000, 0.0006159800000000, -0.0003032500000000 ] - [ 0.0006920800000000, -0.0007054000000000, -0.0007751300000000 ] - [ 0.0000101000000000, -0.0003370300000000, -0.0005700200000000 ] - [ 0.0006379700000000, -0.0005365600000000, -0.0005078300000000 ] - [ -0.0000429400000000, -0.0007053400000000, -0.0005814200000000 ] - [ 0.0040840000000000, 0.0003230900000000, -0.0006534700000000 ] - [ -0.0005853000000000, -0.0026603000000000, 0.0065215500000000 ] - [ -0.0003448500000000, -0.0005436800000000, 0.0003921900000000 ] - [ -0.0003689400000000, -0.0005554600000000, 0.0004004700000000 ] - [ -0.0137380600000000, 0.0004093800000000, 0.0101885800000000 ] - [ 0.0055753400000000, 0.0016270600000000, -0.0017388900000000 ] - [ 0.0008938800000000, 0.0000094900000000, -0.0002228300000000 ] - [ 0.0009239900000000, 0.0000367300000000, -0.0002333600000000 ] - [ -0.0014987200000000, 0.0000298300000000, 0.0013904500000000 ] - [ -0.0002914500000000, 0.0000401100000000, 0.0006569100000000 ] - [ -0.0015154700000000, -0.0000041400000000, 0.0009502600000000 ] - [ -0.0001709000000000, 0.0002535600000000, 0.0004269600000000 ] - [ -0.0009584000000000, 0.0009600100000000, 0.0003732400000000 ] - [ -0.0015714100000000, 0.0005018000000000, -0.0003054900000000 ] - [ -0.0005858500000000, 0.0002904900000000, -0.0007607800000000 ] - [ -0.0013181900000000, 0.0002013800000000, -0.0000580500000000 ] - [ 0.0072005900000000, 0.0078405300000000, 0.0180601900000000 ] - [ -0.0003932400000000, -0.0000884400000000, -0.0001639700000000 ] - [ 0.0009129600000000, 0.0002640400000000, -0.0001879700000000 ] - [ 0.0008683200000000, 0.0002826700000000, -0.0001943300000000 ] - [ -0.0002335100000000, -0.0000305300000000, 0.0009232900000000 ] - [ 0.0006221200000000, 0.0020248300000000, 0.0026460400000000 ] - [ 0.0000553700000000, 0.0003304700000000, -0.0000681100000000 ] - [ 0.0000626200000000, 0.0002694300000000, -0.0000902500000000 ] - [ -0.0000556000000000, 0.0003940400000000, 0.0001271900000000 ] - [ -0.0000724200000000, 0.0003179100000000, 0.0001369600000000 ] - [ 0.0004438400000000, -0.0011934400000000, 0.0010792800000000 ] - [ -0.0003171700000000, 0.0001184700000000, 0.0009928000000000 ] - [ -0.0030196700000000, -0.0025522900000000, 0.0006991100000000 ] - [ 0.0009867300000000, -0.0004723500000000, -0.0013059600000000 ] - [ -0.0000844700000000, -0.0001227700000000, 0.0000831400000000 ] - [ -0.0000313300000000, -0.0001799000000000, 0.0000773300000000 ] - [ 0.0005333400000000, -0.0006806100000000, -0.0013312300000000 ] - [ -0.0013889300000000, 0.0012091200000000, -0.0005276400000000 ] - [ 0.0000540500000000, -0.0001635300000000, -0.0001339300000000 ] - [ 0.0000622400000000, -0.0002539800000000, -0.0001388700000000 ]- atom: 1 displacement: [ 0.0050093872123782, 0.0000000000000000, -0.0086548275405384 ] forces: - [ -0.0281662400000000, -0.0003850100000000, 0.0444495000000000 ] - [ 0.0008004400000000, 0.0000986900000000, 0.0004585900000000 ] - [ -0.0000622500000000, 0.0002947300000000, -0.0001887000000000 ] - [ -0.0000469900000000, 0.0003048300000000, -0.0001975100000000 ] - [ 0.0013822900000000, -0.0003101600000000, -0.0019700200000000 ] - [ -0.0010275400000000, -0.0005878700000000, -0.0012254100000000 ] - [ -0.0000490500000000, -0.0004013600000000, -0.0002021400000000 ] - [ -0.0000628300000000, -0.0004120200000000, -0.0001948800000000 ] - [ 0.0002377200000000, -0.0015771700000000, 0.0001667400000000 ] - [ -0.0000740700000000, -0.0005006400000000, 0.0003411800000000 ] - [ 0.0001001600000000, -0.0002675200000000, 0.0001459200000000 ] - [ 0.0000443500000000, -0.0003687000000000, 0.0002177900000000 ] - [ -0.0000412900000000, 0.0005464800000000, 0.0002370400000000 ] - [ 0.0001044600000000, 0.0003312200000000, 0.0001235800000000 ] - [ -0.0000209300000000, -0.0008613400000000, 0.0002466800000000 ] - [ 0.0001335600000000, 0.0003883900000000, 0.0001407100000000 ] - [ 0.0104792700000000, 0.0035805400000000, -0.0028303800000000 ] - [ 0.0013857700000000, -0.0003103600000000, -0.0016243800000000 ] - [ -0.0001834100000000, -0.0004675900000000, 0.0006521800000000 ] - [ -0.0001828500000000, -0.0004766100000000, 0.0006394200000000 ] - [ -0.0016181600000000, 0.0008934400000000, 0.0072036900000000 ] - [ -0.0002116900000000, 0.0002619100000000, 0.0013168500000000 ] - [ -0.0001772100000000, 0.0005812700000000, 0.0006431800000000 ] - [ -0.0001843600000000, 0.0005749400000000, 0.0006519700000000 ] - [ 0.0009915100000000, 0.0001244700000000, -0.0016792300000000 ] - [ 0.0001070900000000, 0.0006065300000000, -0.0006600500000000 ] - [ 0.0004220000000000, 0.0002433600000000, -0.0010838400000000 ] - [ 0.0001042200000000, 0.0005649200000000, -0.0006564500000000 ] - [ -0.0001569400000000, -0.0009306700000000, 0.0000042800000000 ] - [ 0.0002865100000000, -0.0004571100000000, -0.0005852100000000 ] - [ -0.0002631700000000, -0.0003158500000000, -0.0002088500000000 ] - [ 0.0003438000000000, -0.0004934100000000, -0.0007775000000000 ] - [ -0.0018071900000000, -0.0004394600000000, 0.0034517900000000 ] - [ 0.0012528500000000, 0.0003021200000000, 0.0011472600000000 ] - [ -0.0000616400000000, 0.0003086700000000, -0.0001817500000000 ] - [ -0.0000503500000000, 0.0003195800000000, -0.0001931700000000 ] - [ -0.0000727200000000, 0.0006097000000000, 0.0007954800000000 ] - [ 0.0003843100000000, 0.0005363000000000, 0.0004606000000000 ] - [ 0.0000179700000000, 0.0003160800000000, 0.0004776300000000 ] - [ 0.0003141200000000, 0.0003480400000000, 0.0004244600000000 ] - [ -0.0003514900000000, 0.0003626000000000, -0.0004776900000000 ] - [ -0.0003102400000000, -0.0002174400000000, -0.0002204400000000 ] - [ 0.0001668600000000, 0.0000765100000000, -0.0004185700000000 ] - [ -0.0002161300000000, -0.0000866800000000, -0.0000145900000000 ] - [ 0.0082983700000000, -0.0035935900000000, -0.0188244700000000 ] - [ -0.0003988800000000, -0.0003205100000000, -0.0006170300000000 ] - [ -0.0000309300000000, -0.0001981900000000, -0.0001389300000000 ] - [ -0.0000458500000000, -0.0001945200000000, -0.0001373300000000 ] - [ 0.0016320200000000, 0.0051775500000000, 0.0026108800000000 ] - [ -0.0003413500000000, -0.0005280200000000, -0.0000882400000000 ] - [ 0.0000225800000000, -0.0002952400000000, -0.0001830200000000 ] - [ -0.0000081300000000, -0.0002705100000000, -0.0001663500000000 ] - [ 0.0009793100000000, 0.0002292100000000, -0.0015453000000000 ] - [ -0.0004509800000000, -0.0000443000000000, -0.0001843700000000 ] - [ 0.0000377900000000, -0.0002561200000000, 0.0000092500000000 ] - [ -0.0000736700000000, -0.0003159400000000, 0.0001171900000000 ] - [ -0.0000979100000000, 0.0004707400000000, 0.0003597400000000 ] - [ 0.0001058600000000, 0.0004883400000000, 0.0002441200000000 ] - [ -0.0004302000000000, 0.0004020400000000, 0.0007211000000000 ] - [ 0.0004500900000000, 0.0006907300000000, 0.0004395500000000 ] - [ -0.0023092400000000, 0.0027325000000000, 0.0015435900000000 ] - [ 0.0011893400000000, 0.0012100800000000, -0.0005211400000000 ] - [ -0.0000078100000000, 0.0004612400000000, -0.0001599400000000 ] - [ 0.0000045300000000, 0.0004899500000000, -0.0001691800000000 ] - [ 0.0046451500000000, 0.0007827300000000, 0.0041451500000000 ] - [ -0.0014178100000000, 0.0005940600000000, 0.0008011700000000 ] - [ -0.0003373200000000, 0.0005456300000000, 0.0003938500000000 ] - [ -0.0003721600000000, 0.0005518900000000, 0.0003964700000000 ] - [ 0.0008219900000000, 0.0007904300000000, -0.0002737400000000 ] - [ -0.0000147700000000, 0.0006719100000000, -0.0006147200000000 ] - [ 0.0005062600000000, 0.0006123600000000, -0.0006746700000000 ] - [ 0.0001130700000000, 0.0003660500000000, -0.0004816700000000 ] - [ -0.0000142400000000, -0.0002807700000000, -0.0000098200000000 ] - [ 0.0006654700000000, -0.0006459600000000, -0.0002161200000000 ] - [ 0.0000359000000000, -0.0004438200000000, -0.0002768500000000 ] - [ 0.0007209600000000, -0.0002761300000000, -0.0002028900000000 ] - [ -0.0047814200000000, -0.0012964100000000, 0.0014646300000000 ] - [ -0.0000424800000000, 0.0016741900000000, -0.0057764700000000 ] - [ -0.0003319700000000, -0.0004384100000000, 0.0003908200000000 ] - [ -0.0003061100000000, -0.0004253600000000, 0.0003828200000000 ] - [ 0.0154163700000000, -0.0007266800000000, -0.0106861300000000 ] - [ -0.0038764700000000, -0.0018942600000000, 0.0013138100000000 ] - [ 0.0009052400000000, -0.0002665100000000, -0.0001991300000000 ] - [ 0.0008744900000000, -0.0002943000000000, -0.0001883800000000 ] - [ -0.0003029200000000, -0.0002779400000000, -0.0009739800000000 ] - [ -0.0015087500000000, -0.0002917400000000, -0.0002393000000000 ] - [ -0.0002823100000000, -0.0002541900000000, -0.0005348300000000 ] - [ -0.0016302400000000, -0.0005115400000000, -0.0000076600000000 ] - [ -0.0008365500000000, -0.0007592700000000, 0.0000267000000000 ] - [ -0.0002272100000000, -0.0002440900000000, 0.0007280600000000 ] - [ -0.0012131100000000, -0.0000390700000000, 0.0011819400000000 ] - [ -0.0004822800000000, 0.0000496400000000, 0.0004775900000000 ] - [ -0.0053708300000000, -0.0076216300000000, -0.0186107700000000 ] - [ 0.0022028900000000, 0.0003399400000000, -0.0002475600000000 ] - [ 0.0008864500000000, -0.0000134100000000, -0.0002298400000000 ] - [ 0.0009312500000000, -0.0000295100000000, -0.0002258200000000 ] - [ 0.0003481100000000, 0.0005240400000000, -0.0011414900000000 ] - [ -0.0004923500000000, -0.0015104900000000, -0.0028412500000000 ] - [ 0.0000633500000000, 0.0001604800000000, -0.0001467900000000 ] - [ 0.0000564300000000, 0.0002216500000000, -0.0001248100000000 ] - [ -0.0000622600000000, 0.0000966800000000, 0.0000834000000000 ] - [ -0.0000464700000000, 0.0001742300000000, 0.0000759500000000 ] - [ -0.0005558900000000, 0.0016796200000000, -0.0008674400000000 ] - [ 0.0001965000000000, 0.0003749000000000, -0.0007831400000000 ] - [ 0.0029240400000000, 0.0020835700000000, -0.0004846600000000 ] - [ -0.0010936600000000, -0.0000223900000000, 0.0015296300000000 ] - [ -0.0000338100000000, -0.0003713900000000, 0.0001301900000000 ] - [ -0.0000868100000000, -0.0003139900000000, 0.0001357600000000 ] - [ -0.0004118500000000, 0.0001911700000000, 0.0011210100000000 ] - [ 0.0015109400000000, -0.0017085800000000, 0.0003195800000000 ] - [ 0.0000669200000000, -0.0003310800000000, -0.0000803200000000 ] - [ 0.0000547700000000, -0.0002400900000000, -0.0000741800000000 ]- atom: 17 displacement: [ 0.0099999647318853, 0.0000000000000000, 0.0000265586341840 ] forces: - [ 0.0192652900000000, 0.0061870000000000, -0.0022471700000000 ] - [ -0.0040347300000000, 0.0022868800000000, -0.0042776700000000 ] - [ -0.0000493900000000, 0.0004785100000000, -0.0001883500000000 ] - [ -0.0000656100000000, 0.0003262000000000, -0.0001977100000000 ] - [ -0.0004608000000000, -0.0008985000000000, 0.0012338900000000 ] - [ 0.0001598500000000, -0.0002381700000000, -0.0000459300000000 ] - [ -0.0000500400000000, -0.0002264300000000, -0.0001981100000000 ] - [ -0.0000574100000000, -0.0003234300000000, -0.0001948600000000 ] - [ 0.0006970600000000, 0.0023717200000000, -0.0003770500000000 ] - [ -0.0005283500000000, -0.0005582900000000, -0.0000552600000000 ] - [ 0.0004135100000000, -0.0003917600000000, 0.0001251500000000 ] - [ -0.0002395300000000, -0.0002854300000000, 0.0001136000000000 ] - [ -0.0000793900000000, 0.0002671000000000, 0.0006331600000000 ] - [ 0.0001699300000000, 0.0004354200000000, 0.0000764700000000 ] - [ 0.0000130400000000, 0.0007198000000000, 0.0005639700000000 ] - [ 0.0000936100000000, 0.0002893700000000, 0.0000981000000000 ] - [ -0.2250585000000000, 0.0381308700000000, 0.1675746900000000 ] - [ 0.0044119800000000, -0.0005675800000000, -0.0004164800000000 ] - [ -0.0002812900000000, -0.0005486900000000, 0.0007150000000000 ] - [ -0.0001008700000000, -0.0005582200000000, 0.0006205500000000 ] - [ 0.0011125200000000, 0.0007704500000000, -0.0030643100000000 ] - [ -0.0006348400000000, 0.0006621100000000, 0.0016380800000000 ] - [ -0.0001221300000000, 0.0005171900000000, 0.0005371400000000 ] - [ -0.0002141900000000, 0.0004639000000000, 0.0007157400000000 ] - [ -0.0013358000000000, 0.0014187100000000, 0.0008240200000000 ] - [ 0.0007622100000000, 0.0000342400000000, -0.0008974700000000 ] - [ 0.0001194200000000, -0.0000193600000000, -0.0006146500000000 ] - [ 0.0003236200000000, 0.0008473400000000, -0.0003657700000000 ] - [ 0.0003798500000000, -0.0005120300000000, -0.0013635400000000 ] - [ 0.0001909300000000, -0.0004323000000000, -0.0007182300000000 ] - [ 0.0003796600000000, -0.0004844300000000, -0.0010163700000000 ] - [ 0.0001894000000000, -0.0005241800000000, -0.0005794800000000 ] - [ -0.0152139400000000, -0.0008444100000000, 0.0020970800000000 ] - [ 0.0031982000000000, -0.0000310100000000, 0.0013269800000000 ] - [ -0.0000905500000000, 0.0002013100000000, -0.0001085900000000 ] - [ 0.0000284200000000, 0.0001894400000000, -0.0001029900000000 ] - [ -0.0002161500000000, -0.0008887300000000, -0.0011845800000000 ] - [ 0.0001780300000000, 0.0002750800000000, 0.0003133600000000 ] - [ -0.0002075300000000, 0.0004350800000000, -0.0001001600000000 ] - [ 0.0002137400000000, 0.0001758500000000, 0.0002842400000000 ] - [ -0.0005758100000000, 0.0012962100000000, -0.0004859000000000 ] - [ 0.0004781600000000, -0.0009590200000000, 0.0007938600000000 ] - [ 0.0000403400000000, -0.0008110300000000, 0.0001221100000000 ] - [ 0.0002122200000000, -0.0002360000000000, 0.0003976300000000 ] - [ 0.0016161300000000, -0.0012726000000000, -0.0062730300000000 ] - [ 0.0003902100000000, 0.0002062100000000, 0.0021366400000000 ] - [ -0.0000489600000000, -0.0003023600000000, -0.0002634700000000 ] - [ -0.0000772400000000, -0.0002972100000000, -0.0001597900000000 ] - [ 0.0000232700000000, -0.0013492000000000, -0.0017024400000000 ] - [ 0.0000347700000000, 0.0002832500000000, 0.0002161600000000 ] - [ 0.0000290600000000, -0.0003413800000000, -0.0002846500000000 ] - [ -0.0000319300000000, -0.0005408400000000, -0.0001375400000000 ] - [ 0.0009751900000000, 0.0067122100000000, 0.0002828800000000 ] - [ 0.0007239200000000, -0.0024233100000000, 0.0006960500000000 ] - [ 0.0000442400000000, -0.0009739400000000, 0.0001389200000000 ] - [ 0.0000320600000000, -0.0001083600000000, 0.0002662900000000 ] - [ -0.0001551500000000, -0.0001641100000000, -0.0001426200000000 ] - [ 0.0000858000000000, 0.0003402900000000, 0.0001949100000000 ] - [ -0.0001565500000000, 0.0008243900000000, -0.0002097900000000 ] - [ 0.0001944800000000, 0.0002354900000000, 0.0001317800000000 ] - [ -0.0070857000000000, -0.0107504600000000, -0.0123426200000000 ] - [ 0.0018670500000000, 0.0015303900000000, 0.0001885800000000 ] - [ -0.0000899600000000, 0.0002994500000000, -0.0001395000000000 ] - [ 0.0000949700000000, 0.0002945900000000, -0.0001524600000000 ] - [ -0.0007662000000000, 0.0003902200000000, -0.0014606800000000 ] - [ 0.0000287600000000, 0.0006627000000000, 0.0004501600000000 ] - [ -0.0003405900000000, 0.0004789800000000, 0.0003573100000000 ] - [ -0.0003287700000000, 0.0004238500000000, 0.0003866000000000 ] - [ 0.0012763500000000, 0.0022676900000000, 0.0001495400000000 ] - [ 0.0004251800000000, -0.0002387500000000, -0.0000984300000000 ] - [ 0.0004740300000000, 0.0000528700000000, -0.0003830500000000 ] - [ 0.0003401700000000, 0.0008828100000000, -0.0001352100000000 ] - [ 0.0000104300000000, -0.0005458100000000, -0.0006655200000000 ] - [ 0.0006267300000000, -0.0006862000000000, -0.0006189700000000 ] - [ 0.0001162800000000, -0.0003847100000000, -0.0004295300000000 ] - [ 0.0005334600000000, -0.0005118700000000, -0.0005464700000000 ] - [ 0.0392204800000000, -0.0035242600000000, -0.0329311500000000 ] - [ 0.0081741900000000, 0.0006922600000000, 0.0027863800000000 ] - [ -0.0004482300000000, -0.0005695600000000, 0.0004002000000000 ] - [ -0.0002412400000000, -0.0004921900000000, 0.0004275500000000 ] - [ 0.1784307400000000, -0.0370285000000000, -0.1199005500000000 ] - [ -0.0091591100000000, -0.0021075600000000, -0.0009278200000000 ] - [ 0.0010892900000000, -0.0000022000000000, -0.0003117800000000 ] - [ 0.0006952900000000, -0.0000174300000000, -0.0002489200000000 ] - [ -0.0002846200000000, 0.0006700800000000, 0.0020847500000000 ] - [ -0.0013019500000000, -0.0000724900000000, 0.0001210900000000 ] - [ -0.0007015600000000, -0.0006431900000000, 0.0008967500000000 ] - [ -0.0011947400000000, -0.0000105600000000, 0.0000153900000000 ] - [ 0.0006433700000000, -0.0065818500000000, -0.0016011200000000 ] - [ -0.0017594900000000, 0.0025896000000000, 0.0000364100000000 ] - [ -0.0011235100000000, 0.0013641400000000, 0.0001872800000000 ] - [ -0.0011446100000000, -0.0003742500000000, -0.0003104900000000 ] - [ 0.0008620400000000, 0.0021167400000000, 0.0081780000000000 ] - [ 0.0007042700000000, -0.0011584100000000, -0.0025168400000000 ] - [ 0.0008676600000000, 0.0001278300000000, -0.0000128200000000 ] - [ 0.0009427700000000, 0.0003306200000000, -0.0002680400000000 ] - [ -0.0015602200000000, 0.0014202200000000, 0.0014837700000000 ] - [ 0.0009714800000000, -0.0004932100000000, -0.0014225900000000 ] - [ 0.0000323300000000, 0.0001731300000000, -0.0000581100000000 ] - [ 0.0000799800000000, 0.0003503500000000, -0.0002023400000000 ] - [ 0.0000137400000000, 0.0002014200000000, -0.0000597300000000 ] - [ -0.0001506000000000, 0.0004833400000000, 0.0001725300000000 ] - [ -0.0002155900000000, 0.0013190200000000, -0.0018925400000000 ] - [ -0.0011812700000000, -0.0017426600000000, 0.0017680500000000 ] - [ -0.0010784800000000, -0.0005936200000000, 0.0004450400000000 ] - [ 0.0022524900000000, -0.0015144100000000, 0.0004337400000000 ] - [ -0.0001743600000000, -0.0001895200000000, 0.0001441400000000 ] - [ 0.0000679100000000, -0.0001819500000000, 0.0001222200000000 ] - [ 0.0033195100000000, 0.0023741000000000, 0.0014510100000000 ] - [ -0.0010503100000000, 0.0001621300000000, 0.0001900600000000 ] - [ 0.0002663100000000, -0.0002389900000000, -0.0001400100000000 ] - [ -0.0001395600000000, -0.0002732200000000, 0.0000062200000000 ]- atom: 17 displacement: [ -0.0099999647318853, 0.0000000000000000, -0.0000265586341840 ] forces: - [ -0.0180038800000000, -0.0049349900000000, 0.0015311100000000 ] - [ 0.0039168400000000, -0.0015960600000000, 0.0039197800000000 ] - [ -0.0000624900000000, 0.0002266600000000, -0.0001988000000000 ] - [ -0.0000463000000000, 0.0003797400000000, -0.0001892900000000 ] - [ 0.0003344500000000, 0.0001763900000000, -0.0015809300000000 ] - [ -0.0002638200000000, -0.0004649900000000, -0.0003525000000000 ] - [ -0.0000600900000000, -0.0004774900000000, -0.0001927000000000 ] - [ -0.0000524900000000, -0.0003810000000000, -0.0001962000000000 ] - [ -0.0005773900000000, -0.0030465900000000, 0.0007628900000000 ] - [ 0.0006385000000000, -0.0001531900000000, 0.0004409800000000 ] - [ -0.0003018500000000, -0.0003137300000000, 0.0002621400000000 ] - [ 0.0003516900000000, -0.0004166500000000, 0.0002734500000000 ] - [ 0.0001890400000000, 0.0004361700000000, -0.0002399200000000 ] - [ -0.0000600100000000, 0.0002707800000000, 0.0003147600000000 ] - [ 0.0000969400000000, -0.0000121400000000, -0.0001727000000000 ] - [ 0.0000160000000000, 0.0004140800000000, 0.0002936000000000 ] - [ 0.2273006300000000, -0.0417733100000000, -0.1730256800000000 ] - [ -0.0047681100000000, -0.0004773800000000, 0.0017006700000000 ] - [ -0.0000869200000000, -0.0005012800000000, 0.0005819100000000 ] - [ -0.0002670400000000, -0.0004920800000000, 0.0006763100000000 ] - [ -0.0014628400000000, 0.0002827000000000, 0.0043375700000000 ] - [ 0.0002590000000000, 0.0003889000000000, -0.0003376400000000 ] - [ -0.0002453200000000, 0.0005325800000000, 0.0007590300000000 ] - [ -0.0001546400000000, 0.0005858400000000, 0.0005814000000000 ] - [ 0.0016902900000000, -0.0003645400000000, -0.0021097500000000 ] - [ -0.0003882000000000, 0.0010166000000000, -0.0004012800000000 ] - [ 0.0002450000000000, 0.0010695000000000, -0.0006794700000000 ] - [ 0.0000472100000000, 0.0001988600000000, -0.0009344800000000 ] - [ -0.0000090400000000, -0.0005372600000000, 0.0000599900000000 ] - [ 0.0001764500000000, -0.0006207500000000, -0.0005732800000000 ] - [ -0.0000075500000000, -0.0005614000000000, -0.0002852700000000 ] - [ 0.0001766200000000, -0.0005261600000000, -0.0007122600000000 ] - [ 0.0152972200000000, 0.0013394800000000, -0.0027780700000000 ] - [ -0.0032812600000000, 0.0005396500000000, -0.0016313400000000 ] - [ -0.0000035800000000, 0.0003054800000000, -0.0002127500000000 ] - [ -0.0001223000000000, 0.0003173900000000, -0.0002196100000000 ] - [ 0.0003090400000000, 0.0013863000000000, 0.0014943100000000 ] - [ -0.0000846900000000, 0.0002340500000000, 0.0000138800000000 ] - [ 0.0003047300000000, 0.0000759100000000, 0.0004248100000000 ] - [ -0.0001206200000000, 0.0003297800000000, 0.0000399100000000 ] - [ 0.0006625000000000, -0.0017936600000000, 0.0008035000000000 ] - [ -0.0003811900000000, 0.0004523500000000, -0.0004700300000000 ] - [ 0.0000511500000000, 0.0003011200000000, 0.0002014800000000 ] - [ -0.0001158000000000, -0.0002725900000000, -0.0000752900000000 ] - [ -0.0016917300000000, 0.0007599000000000, 0.0059086000000000 ] - [ -0.0004801300000000, -0.0007117100000000, -0.0024597500000000 ] - [ -0.0000448600000000, -0.0002053600000000, -0.0000601700000000 ] - [ -0.0000168900000000, -0.0002106000000000, -0.0001632200000000 ] - [ -0.0000220800000000, 0.0005923900000000, 0.0013523100000000 ] - [ -0.0000328400000000, -0.0010301900000000, -0.0005560300000000 ] - [ -0.0000264400000000, -0.0004105400000000, -0.0000561100000000 ] - [ 0.0000341500000000, -0.0002117500000000, -0.0002026900000000 ] - [ -0.0009737300000000, -0.0074232500000000, 0.0000524900000000 ] - [ -0.0007139700000000, 0.0016749900000000, -0.0003584100000000 ] - [ -0.0000460800000000, 0.0002199000000000, 0.0001993000000000 ] - [ -0.0000313600000000, -0.0006450700000000, 0.0000705900000000 ] - [ 0.0001516100000000, 0.0009107800000000, 0.0004802200000000 ] - [ -0.0000886800000000, 0.0004105100000000, 0.0001467900000000 ] - [ 0.0001579600000000, -0.0000565500000000, 0.0005438500000000 ] - [ -0.0001998300000000, 0.0005115600000000, 0.0002121900000000 ] - [ 0.0073153100000000, 0.0115209900000000, 0.0120134500000000 ] - [ -0.0018581600000000, -0.0007545500000000, -0.0005214700000000 ] - [ 0.0000903500000000, 0.0004518300000000, -0.0001974400000000 ] - [ -0.0000941200000000, 0.0004561600000000, -0.0001846900000000 ] - [ 0.0000884800000000, 0.0005919800000000, 0.0022364900000000 ] - [ -0.0007071000000000, 0.0003202600000000, 0.0003239700000000 ] - [ -0.0003304300000000, 0.0005018700000000, 0.0004286600000000 ] - [ -0.0003422800000000, 0.0005566300000000, 0.0003989600000000 ] - [ -0.0006034400000000, -0.0012762100000000, -0.0009324000000000 ] - [ 0.0002557500000000, 0.0012160400000000, -0.0006834300000000 ] - [ 0.0001939400000000, 0.0009229000000000, -0.0004020800000000 ] - [ 0.0003348000000000, 0.0000982400000000, -0.0006513500000000 ] - [ 0.0006581700000000, -0.0004358600000000, -0.0001231700000000 ] - [ 0.0000432200000000, -0.0002942300000000, -0.0001656100000000 ] - [ 0.0005531900000000, -0.0005921500000000, -0.0003566200000000 ] - [ 0.0001360000000000, -0.0004710800000000, -0.0002374700000000 ] - [ -0.0411624200000000, 0.0024684500000000, 0.0345821100000000 ] - [ -0.0087806400000000, -0.0016667500000000, -0.0019805300000000 ] - [ -0.0002236000000000, -0.0004118900000000, 0.0003856100000000 ] - [ -0.0004299200000000, -0.0004886400000000, 0.0003583300000000 ] - [ -0.1798906900000000, 0.0388682500000000, 0.1260570600000000 ] - [ 0.0109275300000000, 0.0018131300000000, 0.0004973300000000 ] - [ 0.0007078600000000, -0.0002556000000000, -0.0001099900000000 ] - [ 0.0011018200000000, -0.0002404800000000, -0.0001728200000000 ] - [ -0.0015092400000000, -0.0009213200000000, -0.0016474100000000 ] - [ -0.0004941600000000, -0.0001840400000000, 0.0002903500000000 ] - [ -0.0011007200000000, 0.0003685600000000, -0.0004751400000000 ] - [ -0.0005969800000000, -0.0002449800000000, 0.0004006600000000 ] - [ -0.0024266300000000, 0.0068045800000000, 0.0020104100000000 ] - [ -0.0000556500000000, -0.0023304600000000, 0.0003813900000000 ] - [ -0.0006691600000000, -0.0010995300000000, 0.0002317500000000 ] - [ -0.0006629400000000, 0.0006361600000000, 0.0007338700000000 ] - [ 0.0009369700000000, -0.0018490600000000, -0.0085400200000000 ] - [ 0.0011094400000000, 0.0014096200000000, 0.0020941300000000 ] - [ 0.0009303700000000, 0.0001335900000000, -0.0004045000000000 ] - [ 0.0008551500000000, -0.0000682100000000, -0.0001516800000000 ] - [ 0.0016661500000000, -0.0009393500000000, -0.0017012400000000 ] - [ -0.0008342700000000, 0.0009863700000000, 0.0011979800000000 ] - [ 0.0000858400000000, 0.0003206500000000, -0.0001564400000000 ] - [ 0.0000392900000000, 0.0001427900000000, -0.0000127100000000 ] - [ -0.0001315000000000, 0.0002915600000000, 0.0002734100000000 ] - [ 0.0000308300000000, 0.0000107700000000, 0.0000423900000000 ] - [ 0.0001134600000000, -0.0008260800000000, 0.0020955000000000 ] - [ 0.0010552600000000, 0.0022476700000000, -0.0015610700000000 ] - [ 0.0009535600000000, 0.0000959200000000, -0.0002226700000000 ] - [ -0.0023548800000000, 0.0010295400000000, -0.0002351100000000 ] - [ 0.0000554700000000, -0.0003025800000000, 0.0000712800000000 ] - [ -0.0001861400000000, -0.0003105100000000, 0.0000923600000000 ] - [ -0.0031779500000000, -0.0028985300000000, -0.0016934500000000 ] - [ 0.0011627700000000, -0.0006482900000000, -0.0003966300000000 ] - [ -0.0001464300000000, -0.0002526200000000, -0.0000747600000000 ] - [ 0.0002574800000000, -0.0002195300000000, -0.0002197300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0068416600000000, 0.0069991200000000, -0.0010842600000000 ] - [ 0.0000310000000000, 0.0018917300000000, -0.0004009500000000 ] - [ -0.0000348900000000, -0.0002638500000000, -0.0002469800000000 ] - [ -0.0000391700000000, -0.0001724700000000, -0.0002396900000000 ] - [ -0.0003539100000000, -0.0002297400000000, 0.0000810600000000 ] - [ 0.0000057600000000, 0.0002792600000000, -0.0004626300000000 ] - [ -0.0000716500000000, -0.0009040400000000, -0.0001408000000000 ] - [ -0.0000708300000000, -0.0008014000000000, -0.0001473800000000 ] - [ -0.0001671000000000, -0.0047857100000000, 0.0005375400000000 ] - [ -0.0000960000000000, 0.0000735800000000, 0.0000111100000000 ] - [ -0.0001000500000000, -0.0011249200000000, 0.0004269400000000 ] - [ 0.0001706900000000, -0.0007861500000000, 0.0002143700000000 ] - [ 0.0000478100000000, -0.0000537100000000, 0.0004319800000000 ] - [ 0.0000292700000000, 0.0000133500000000, 0.0002167700000000 ] - [ 0.0003367700000000, 0.0002503600000000, -0.0001046600000000 ] - [ -0.0002823600000000, 0.0002285000000000, 0.0000785800000000 ] - [ 0.0401395600000000, -0.1020465500000000, -0.0695833400000000 ] - [ -0.0002202900000000, -0.0013203200000000, 0.0005872400000000 ] - [ -0.0002068400000000, 0.0000458100000000, 0.0007183300000000 ] - [ -0.0002158200000000, -0.0000166100000000, 0.0007458500000000 ] - [ -0.0004183900000000, -0.0003211500000000, 0.0012196300000000 ] - [ -0.0003233400000000, -0.0003568600000000, 0.0009695300000000 ] - [ -0.0001747700000000, 0.0010314000000000, 0.0005876600000000 ] - [ -0.0001218900000000, 0.0010226600000000, 0.0005609100000000 ] - [ 0.0010742800000000, 0.0016136400000000, -0.0008645800000000 ] - [ -0.0003085800000000, 0.0005807100000000, -0.0004565600000000 ] - [ -0.0003603400000000, 0.0016419400000000, -0.0005288400000000 ] - [ 0.0005058000000000, 0.0007992300000000, -0.0008191300000000 ] - [ 0.0001429100000000, -0.0003758100000000, 0.0000470600000000 ] - [ 0.0001828300000000, 0.0000068000000000, -0.0011014400000000 ] - [ 0.0001720800000000, -0.0003724900000000, -0.0007234900000000 ] - [ 0.0000868900000000, 0.0000035400000000, 0.0001192400000000 ] - [ 0.0029725300000000, -0.0152340700000000, -0.0142016200000000 ] - [ -0.0002313200000000, -0.0005663300000000, -0.0000833000000000 ] - [ -0.0001421900000000, 0.0008695700000000, -0.0004820000000000 ] - [ -0.0001421500000000, 0.0008005900000000, -0.0004301900000000 ] - [ 0.0001889400000000, 0.0019576200000000, 0.0022756100000000 ] - [ 0.0001133900000000, 0.0003637100000000, 0.0001196500000000 ] - [ 0.0001329400000000, 0.0004942400000000, 0.0000487700000000 ] - [ -0.0000118400000000, 0.0005951000000000, 0.0005332900000000 ] - [ -0.0000524100000000, 0.0006570400000000, -0.0006295000000000 ] - [ -0.0003970600000000, -0.0000447700000000, -0.0003152200000000 ] - [ -0.0006153600000000, 0.0008036000000000, -0.0000439300000000 ] - [ 0.0003678000000000, 0.0001086200000000, 0.0001147600000000 ] - [ -0.0005150100000000, -0.0015909500000000, 0.0000284600000000 ] - [ 0.0001054600000000, -0.0014463800000000, -0.0001691500000000 ] - [ 0.0000225000000000, 0.0003317400000000, 0.0001479800000000 ] - [ 0.0000521700000000, 0.0003136500000000, 0.0001208100000000 ] - [ -0.0004547700000000, -0.0018179600000000, 0.0004363300000000 ] - [ 0.0003926500000000, -0.0017665700000000, 0.0001436100000000 ] - [ 0.0000084000000000, 0.0007117000000000, -0.0002303500000000 ] - [ 0.0000513000000000, 0.0006360300000000, -0.0001963400000000 ] - [ 0.0024006300000000, 0.0032880900000000, -0.0005435600000000 ] - [ -0.0010109400000000, -0.0007174000000000, -0.0002458200000000 ] - [ -0.0002219700000000, 0.0010859900000000, 0.0002377800000000 ] - [ 0.0002261100000000, 0.0007372300000000, 0.0002430200000000 ] - [ 0.0002469200000000, 0.0017040800000000, 0.0005434500000000 ] - [ 0.0000455000000000, 0.0011115400000000, 0.0000608600000000 ] - [ 0.0000857100000000, 0.0004622900000000, 0.0000333900000000 ] - [ -0.0001715900000000, 0.0005042600000000, 0.0005373400000000 ] - [ -0.0256979900000000, 0.0198495200000000, 0.0347498700000000 ] - [ -0.0000722700000000, -0.0017388100000000, -0.0003309300000000 ] - [ 0.0000033700000000, 0.0015538900000000, -0.0001787400000000 ] - [ -0.0000456700000000, 0.0014449200000000, -0.0001471800000000 ] - [ -0.0002358300000000, -0.0006802500000000, 0.0007867200000000 ] - [ -0.0000046800000000, -0.0002866100000000, 0.0003138100000000 ] - [ -0.0005353800000000, 0.0010420900000000, 0.0004065200000000 ] - [ -0.0004451800000000, 0.0010124700000000, 0.0004127000000000 ] - [ 0.0016990800000000, 0.0016273200000000, -0.0001800700000000 ] - [ -0.0009255500000000, 0.0010594600000000, -0.0009947800000000 ] - [ -0.0001374700000000, 0.0009197800000000, -0.0004288300000000 ] - [ 0.0013811300000000, 0.0014851400000000, -0.0005307900000000 ] - [ 0.0007358000000000, -0.0002640300000000, 0.0000723100000000 ] - [ 0.0002253400000000, -0.0002054300000000, -0.0005420300000000 ] - [ 0.0003606200000000, -0.0002893000000000, -0.0004326000000000 ] - [ 0.0000262700000000, -0.0002283000000000, -0.0002245300000000 ] - [ 0.0108092200000000, -0.0163564900000000, -0.0048207100000000 ] - [ -0.0015974100000000, -0.0021069500000000, 0.0001136400000000 ] - [ -0.0001631100000000, 0.0000869900000000, 0.0003823600000000 ] - [ -0.0001810800000000, 0.0000744300000000, 0.0003806100000000 ] - [ -0.0376023200000000, 0.1009783300000000, 0.0525686500000000 ] - [ 0.0015453100000000, 0.0028473000000000, 0.0000383200000000 ] - [ 0.0009052600000000, -0.0018114800000000, -0.0000683800000000 ] - [ 0.0009107800000000, -0.0016686000000000, -0.0001260100000000 ] - [ -0.0019059800000000, -0.0018082800000000, -0.0021681000000000 ] - [ -0.0010031000000000, -0.0011062800000000, 0.0007065500000000 ] - [ -0.0009621800000000, -0.0004514900000000, 0.0004240500000000 ] - [ -0.0002632800000000, -0.0006346400000000, -0.0007151100000000 ] - [ -0.0019437400000000, -0.0034216100000000, 0.0008516700000000 ] - [ 0.0011816400000000, -0.0000899100000000, 0.0008394200000000 ] - [ 0.0003922500000000, -0.0022232200000000, 0.0002624800000000 ] - [ -0.0022958500000000, -0.0014411100000000, 0.0002227200000000 ] - [ 0.0014531400000000, 0.0025358700000000, -0.0013549500000000 ] - [ 0.0007323000000000, 0.0023160000000000, -0.0006768200000000 ] - [ 0.0009477600000000, -0.0014422500000000, -0.0003602200000000 ] - [ 0.0008119100000000, -0.0013557800000000, -0.0003156500000000 ] - [ 0.0014114700000000, 0.0012059300000000, -0.0007364000000000 ] - [ -0.0012651300000000, 0.0011432300000000, -0.0013758000000000 ] - [ 0.0000774100000000, -0.0003110900000000, -0.0000642900000000 ] - [ 0.0000483600000000, -0.0003892200000000, -0.0000069800000000 ] - [ -0.0001765600000000, -0.0004301300000000, -0.0000083400000000 ] - [ 0.0000787900000000, -0.0003993200000000, 0.0000853900000000 ] - [ 0.0009940100000000, -0.0001704600000000, 0.0015620500000000 ] - [ -0.0003515700000000, 0.0003989100000000, 0.0003522000000000 ] - [ -0.0002138800000000, 0.0006421300000000, 0.0002231400000000 ] - [ -0.0001216500000000, 0.0021462600000000, 0.0006886700000000 ] - [ -0.0000248400000000, -0.0008164900000000, 0.0000385400000000 ] - [ -0.0000943200000000, -0.0010407100000000, 0.0000509800000000 ] - [ 0.0014480500000000, 0.0036969400000000, 0.0018773200000000 ] - [ 0.0003336200000000, 0.0000034900000000, -0.0002073800000000 ] - [ 0.0001145500000000, -0.0009583100000000, -0.0000109700000000 ] - [ -0.0000088600000000, -0.0008459500000000, -0.0001073300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0069235900000000, -0.0064128000000000, 0.0006642900000000 ] - [ -0.0001622300000000, -0.0011716500000000, -0.0000139300000000 ] - [ -0.0000771900000000, 0.0009705500000000, -0.0001401500000000 ] - [ -0.0000725000000000, 0.0008788300000000, -0.0001475100000000 ] - [ 0.0002345700000000, -0.0004897300000000, -0.0004291000000000 ] - [ -0.0001149500000000, -0.0009878300000000, 0.0000773700000000 ] - [ -0.0000380400000000, 0.0001984500000000, -0.0002501800000000 ] - [ -0.0000390000000000, 0.0000961500000000, -0.0002435700000000 ] - [ 0.0002770800000000, 0.0040768500000000, -0.0001471800000000 ] - [ 0.0002066300000000, -0.0007773800000000, 0.0003755100000000 ] - [ 0.0002146400000000, 0.0004223600000000, -0.0000437200000000 ] - [ -0.0000607200000000, 0.0000802500000000, 0.0001721800000000 ] - [ 0.0000617900000000, 0.0007596800000000, -0.0000403600000000 ] - [ 0.0000810900000000, 0.0006933300000000, 0.0001736000000000 ] - [ -0.0002310200000000, 0.0004540200000000, 0.0005006300000000 ] - [ 0.0003974000000000, 0.0004752600000000, 0.0003149400000000 ] - [ -0.0401187400000000, 0.1012889400000000, 0.0706971900000000 ] - [ -0.0001332400000000, 0.0002674500000000, 0.0007081200000000 ] - [ -0.0001612500000000, -0.0010959900000000, 0.0005780400000000 ] - [ -0.0001516900000000, -0.0010340600000000, 0.0005502700000000 ] - [ 0.0000701300000000, 0.0013743600000000, 0.0000496800000000 ] - [ -0.0000505300000000, 0.0014107600000000, 0.0003260000000000 ] - [ -0.0001922500000000, 0.0000182100000000, 0.0007073700000000 ] - [ -0.0002462500000000, 0.0000264800000000, 0.0007350900000000 ] - [ -0.0007074400000000, -0.0005643500000000, -0.0004291200000000 ] - [ 0.0006758700000000, 0.0004653200000000, -0.0008396700000000 ] - [ 0.0007328800000000, -0.0005999500000000, -0.0007660700000000 ] - [ -0.0001412900000000, 0.0002532800000000, -0.0004724500000000 ] - [ 0.0002254000000000, -0.0006757900000000, -0.0013417100000000 ] - [ 0.0001840800000000, -0.0010555700000000, -0.0001966300000000 ] - [ 0.0001989700000000, -0.0006713600000000, -0.0005773400000000 ] - [ 0.0002827600000000, -0.0010577300000000, -0.0014261300000000 ] - [ -0.0029488000000000, 0.0157687300000000, 0.0137082400000000 ] - [ 0.0001467600000000, 0.0010708200000000, -0.0002391200000000 ] - [ 0.0000487000000000, -0.0003637800000000, 0.0001620800000000 ] - [ 0.0000488300000000, -0.0002946100000000, 0.0001091200000000 ] - [ -0.0000963000000000, -0.0014493500000000, -0.0019525800000000 ] - [ -0.0000211300000000, 0.0001405700000000, 0.0001992600000000 ] - [ -0.0000395000000000, 0.0000189500000000, 0.0002761600000000 ] - [ 0.0001063000000000, -0.0000888500000000, -0.0002149300000000 ] - [ 0.0001446700000000, -0.0011623400000000, 0.0009507000000000 ] - [ 0.0004904900000000, -0.0004663900000000, 0.0006380300000000 ] - [ 0.0007153300000000, -0.0013185400000000, 0.0003668000000000 ] - [ -0.0002774200000000, -0.0006162400000000, 0.0002079200000000 ] - [ 0.0004344800000000, 0.0010890700000000, -0.0003710000000000 ] - [ -0.0002044100000000, 0.0009442500000000, -0.0001470400000000 ] - [ -0.0001156100000000, -0.0008398500000000, -0.0004704900000000 ] - [ -0.0001461200000000, -0.0008216400000000, -0.0004424600000000 ] - [ 0.0004646800000000, 0.0010710100000000, -0.0007873900000000 ] - [ -0.0003971600000000, 0.0010256500000000, -0.0004869900000000 ] - [ -0.0000059400000000, -0.0014673200000000, -0.0001098200000000 ] - [ -0.0000492500000000, -0.0013914600000000, -0.0001435800000000 ] - [ -0.0023705400000000, -0.0040033300000000, 0.0008753100000000 ] - [ 0.0010102600000000, -0.0000523500000000, 0.0005833700000000 ] - [ 0.0002233200000000, -0.0018459800000000, 0.0000997200000000 ] - [ -0.0002293000000000, -0.0014927400000000, 0.0000944900000000 ] - [ -0.0002484400000000, -0.0009503400000000, -0.0002025900000000 ] - [ -0.0000476900000000, -0.0003592800000000, 0.0002785200000000 ] - [ -0.0000883700000000, 0.0003115200000000, 0.0003006300000000 ] - [ 0.0001719000000000, 0.0002516700000000, -0.0002037200000000 ] - [ 0.0251829600000000, -0.0184940400000000, -0.0343654200000000 ] - [ 0.0000765500000000, 0.0024895300000000, -0.0000064500000000 ] - [ -0.0000035700000000, -0.0008013900000000, -0.0001575700000000 ] - [ 0.0000468300000000, -0.0006919400000000, -0.0001897600000000 ] - [ -0.0004260300000000, 0.0016633100000000, -0.0000129400000000 ] - [ -0.0006771000000000, 0.0012721300000000, 0.0004605500000000 ] - [ -0.0001353500000000, -0.0000620500000000, 0.0003788100000000 ] - [ -0.0002260100000000, -0.0000321200000000, 0.0003727300000000 ] - [ -0.0010237100000000, -0.0006423200000000, -0.0006024600000000 ] - [ 0.0015927500000000, -0.0000817800000000, 0.0002077000000000 ] - [ 0.0008139900000000, 0.0000589400000000, -0.0003551700000000 ] - [ -0.0007198500000000, -0.0005092800000000, -0.0002510500000000 ] - [ -0.0000624600000000, -0.0007191100000000, -0.0008574300000000 ] - [ 0.0004467500000000, -0.0007766500000000, -0.0002454100000000 ] - [ 0.0003051300000000, -0.0006854900000000, -0.0003540500000000 ] - [ 0.0006487700000000, -0.0007522600000000, -0.0005635000000000 ] - [ -0.0113799900000000, 0.0153813000000000, 0.0054709300000000 ] - [ 0.0009302800000000, 0.0011302600000000, 0.0006743700000000 ] - [ -0.0005087200000000, -0.0010687600000000, 0.0004031500000000 ] - [ -0.0004894400000000, -0.0010558900000000, 0.0004051200000000 ] - [ 0.0393670000000000, -0.1019621000000000, -0.0529583700000000 ] - [ 0.0002360700000000, -0.0030980800000000, -0.0004540600000000 ] - [ 0.0008921200000000, 0.0015533700000000, -0.0003532900000000 ] - [ 0.0008862500000000, 0.0014098600000000, -0.0002954200000000 ] - [ 0.0001050700000000, 0.0015520800000000, 0.0025855600000000 ] - [ -0.0007961600000000, 0.0008512200000000, -0.0002830700000000 ] - [ -0.0008352700000000, 0.0001690700000000, -0.0000024800000000 ] - [ -0.0015430200000000, 0.0003714000000000, 0.0011492100000000 ] - [ 0.0001480900000000, 0.0036712600000000, -0.0004382600000000 ] - [ -0.0029747000000000, 0.0003639900000000, -0.0004180300000000 ] - [ -0.0022045200000000, 0.0024935600000000, 0.0001571800000000 ] - [ 0.0005095700000000, 0.0017004300000000, 0.0001928300000000 ] - [ 0.0003195200000000, -0.0022857100000000, 0.0009796400000000 ] - [ 0.0010846100000000, -0.0020791600000000, 0.0002618400000000 ] - [ 0.0008499100000000, 0.0017033300000000, -0.0000570400000000 ] - [ 0.0009860400000000, 0.0016174500000000, -0.0001036300000000 ] - [ -0.0012965300000000, -0.0007000600000000, 0.0005280700000000 ] - [ 0.0013885000000000, -0.0006383900000000, 0.0011603400000000 ] - [ 0.0000406300000000, 0.0008025200000000, -0.0001505000000000 ] - [ 0.0000708400000000, 0.0008819000000000, -0.0002088800000000 ] - [ 0.0000578500000000, 0.0009231100000000, 0.0002227900000000 ] - [ -0.0001971200000000, 0.0008925000000000, 0.0001297300000000 ] - [ -0.0011119200000000, 0.0006535100000000, -0.0013623200000000 ] - [ 0.0002236900000000, 0.0000743100000000, -0.0001305300000000 ] - [ 0.0000924500000000, -0.0011323900000000, -0.0000080700000000 ] - [ -0.0000185700000000, -0.0025804300000000, -0.0005405400000000 ] - [ -0.0000943000000000, 0.0003230700000000, 0.0001772800000000 ] - [ -0.0000237300000000, 0.0005503400000000, 0.0001641200000000 ] - [ -0.0014066700000000, -0.0043485800000000, -0.0022435700000000 ] - [ -0.0002202800000000, -0.0004992200000000, -0.0000055500000000 ] - [ 0.0000046800000000, 0.0004656900000000, -0.0002038400000000 ] - [ 0.0001269700000000, 0.0003535900000000, -0.0001073900000000 ]- atom: 17 displacement: [ -0.0050093872123782, 0.0000000000000000, 0.0086548275405384 ] forces: - [ -0.0096140100000000, -0.0023588300000000, 0.0038942700000000 ] - [ 0.0021950200000000, -0.0009937300000000, 0.0042883300000000 ] - [ -0.0000507400000000, 0.0001533300000000, -0.0001960600000000 ] - [ -0.0000513800000000, 0.0002595000000000, -0.0001839200000000 ] - [ 0.0017472100000000, 0.0017193800000000, -0.0065641700000000 ] - [ -0.0006046300000000, -0.0004147900000000, -0.0012006700000000 ] - [ -0.0000588400000000, -0.0006095400000000, -0.0001913200000000 ] - [ -0.0000598200000000, -0.0003870300000000, -0.0002039900000000 ] - [ -0.0008743300000000, -0.0049182600000000, 0.0011708100000000 ] - [ 0.0005877600000000, -0.0003611500000000, 0.0004665200000000 ] - [ -0.0001957800000000, -0.0003158200000000, 0.0006244000000000 ] - [ 0.0002686500000000, -0.0004236200000000, 0.0002780100000000 ] - [ 0.0004084900000000, 0.0004976500000000, -0.0003003400000000 ] - [ -0.0003161200000000, 0.0002649500000000, 0.0002028300000000 ] - [ 0.0005295400000000, -0.0003081100000000, -0.0003836100000000 ] - [ -0.0004639100000000, 0.0003031600000000, -0.0001091200000000 ] - [ 0.2686784600000000, -0.0849558200000000, -0.3511396000000000 ] - [ -0.0034120000000000, -0.0005532600000000, 0.0010627900000000 ] - [ -0.0000775800000000, -0.0004512500000000, 0.0005174900000000 ] - [ -0.0002501900000000, -0.0004222200000000, 0.0006901600000000 ] - [ -0.0040511300000000, -0.0001047500000000, 0.0067608300000000 ] - [ 0.0008957300000000, 0.0001761400000000, 0.0013481300000000 ] - [ -0.0003116700000000, 0.0005803100000000, 0.0007991700000000 ] - [ -0.0001112000000000, 0.0006308100000000, 0.0005977800000000 ] - [ 0.0022186100000000, -0.0001141800000000, -0.0028242200000000 ] - [ -0.0003192900000000, 0.0009372800000000, -0.0006248100000000 ] - [ 0.0002428200000000, 0.0009018500000000, -0.0013121100000000 ] - [ 0.0003633000000000, 0.0002098700000000, -0.0011494600000000 ] - [ -0.0002317200000000, -0.0004661100000000, 0.0004569800000000 ] - [ 0.0002353300000000, -0.0012400700000000, 0.0003416400000000 ] - [ -0.0005329900000000, -0.0011485100000000, 0.0002849800000000 ] - [ 0.0001159000000000, -0.0001327100000000, 0.0002733100000000 ] - [ -0.0089042600000000, 0.0014749500000000, 0.0414278900000000 ] - [ -0.0024587200000000, 0.0003900500000000, -0.0009873700000000 ] - [ -0.0000315700000000, 0.0004041800000000, -0.0003194900000000 ] - [ -0.0001380900000000, 0.0003737600000000, -0.0002365000000000 ] - [ 0.0003334100000000, 0.0020595800000000, 0.0022097900000000 ] - [ 0.0001915200000000, 0.0005776400000000, 0.0005962700000000 ] - [ 0.0000808600000000, -0.0004870900000000, 0.0001430000000000 ] - [ 0.0001449200000000, 0.0003817700000000, 0.0006843500000000 ] - [ 0.0002608600000000, -0.0018227800000000, 0.0001481900000000 ] - [ -0.0003837600000000, 0.0003923300000000, -0.0006025000000000 ] - [ -0.0005888000000000, 0.0009549700000000, -0.0004601100000000 ] - [ 0.0001801500000000, -0.0000949900000000, -0.0000618400000000 ] - [ -0.0034483700000000, 0.0008746400000000, 0.0074671900000000 ] - [ 0.0021138700000000, -0.0000731000000000, 0.0004805900000000 ] - [ -0.0000656800000000, -0.0001508200000000, -0.0000221700000000 ] - [ 0.0000411000000000, -0.0001127400000000, -0.0000744600000000 ] - [ -0.0010005500000000, 0.0005626500000000, 0.0021807600000000 ] - [ 0.0008961000000000, -0.0012833800000000, 0.0005365700000000 ] - [ -0.0000846100000000, -0.0003185900000000, -0.0000376300000000 ] - [ 0.0001063500000000, -0.0001136600000000, -0.0001733100000000 ] - [ -0.0012416800000000, -0.0075225600000000, -0.0011220600000000 ] - [ -0.0006500000000000, 0.0011940700000000, -0.0009018200000000 ] - [ -0.0001085400000000, 0.0004238900000000, -0.0000487800000000 ] - [ 0.0001359800000000, -0.0002612700000000, 0.0000928500000000 ] - [ 0.0001740500000000, 0.0014389300000000, 0.0006269100000000 ] - [ -0.0001520300000000, 0.0002875000000000, 0.0003879400000000 ] - [ -0.0001589700000000, -0.0023284300000000, 0.0013966500000000 ] - [ -0.0000462500000000, 0.0005727800000000, 0.0008761200000000 ] - [ -0.0074016500000000, 0.0198480200000000, 0.0075231000000000 ] - [ -0.0013076400000000, -0.0004714100000000, -0.0005644400000000 ] - [ 0.0000657500000000, 0.0005585100000000, -0.0002758500000000 ] - [ -0.0000772000000000, 0.0005926500000000, -0.0001855900000000 ] - [ -0.0019818200000000, 0.0009835500000000, 0.0039350400000000 ] - [ 0.0017538000000000, -0.0001463400000000, 0.0027277700000000 ] - [ -0.0004184700000000, 0.0005795400000000, 0.0004412600000000 ] - [ -0.0002777600000000, 0.0005926000000000, 0.0004390400000000 ] - [ -0.0006755200000000, -0.0013973200000000, -0.0011503100000000 ] - [ 0.0000429200000000, 0.0013056300000000, -0.0011825700000000 ] - [ -0.0000378700000000, 0.0008232000000000, -0.0007164200000000 ] - [ 0.0009655500000000, 0.0007351300000000, -0.0010345400000000 ] - [ 0.0006467700000000, -0.0000877800000000, 0.0001887000000000 ] - [ -0.0000286400000000, -0.0004260100000000, 0.0002251800000000 ] - [ 0.0008713900000000, -0.0011687200000000, -0.0001303800000000 ] - [ 0.0000216500000000, -0.0003715200000000, 0.0000029100000000 ] - [ -0.0310236000000000, 0.0027304100000000, 0.0113494100000000 ] - [ -0.0055312100000000, -0.0012615000000000, -0.0019819100000000 ] - [ -0.0002312900000000, -0.0003455600000000, 0.0003468000000000 ] - [ -0.0003864500000000, -0.0004134600000000, 0.0003500000000000 ] - [ -0.2024595200000000, 0.0673993900000000, 0.2838018800000000 ] - [ 0.0078802700000000, 0.0012199200000000, 0.0002379100000000 ] - [ 0.0007310600000000, -0.0004311400000000, 0.0000423900000000 ] - [ 0.0010668300000000, -0.0004305000000000, -0.0001667600000000 ] - [ -0.0014870000000000, -0.0017316800000000, -0.0026423900000000 ] - [ -0.0002992000000000, -0.0000660300000000, -0.0011283200000000 ] - [ -0.0007795500000000, 0.0029450000000000, -0.0008362000000000 ] - [ -0.0003345500000000, -0.0004306800000000, -0.0010786800000000 ] - [ -0.0026623000000000, 0.0069485900000000, 0.0034009700000000 ] - [ 0.0001838800000000, -0.0018725300000000, 0.0009560000000000 ] - [ -0.0002348100000000, -0.0014908200000000, 0.0016940400000000 ] - [ -0.0016883900000000, 0.0000056900000000, 0.0008554500000000 ] - [ 0.0049366800000000, -0.0021347200000000, -0.0123780200000000 ] - [ -0.0025215900000000, 0.0015850800000000, -0.0028368400000000 ] - [ 0.0010680300000000, -0.0000142600000000, -0.0004701300000000 ] - [ 0.0007228300000000, -0.0002265900000000, -0.0002551000000000 ] - [ 0.0026098700000000, -0.0009411000000000, -0.0020409300000000 ] - [ -0.0025025300000000, -0.0007924700000000, 0.0001401400000000 ] - [ 0.0001696200000000, 0.0002723800000000, -0.0001129500000000 ] - [ -0.0000436000000000, 0.0001800600000000, 0.0000110900000000 ] - [ -0.0002261800000000, 0.0001385900000000, 0.0002650100000000 ] - [ 0.0001347100000000, -0.0001127300000000, 0.0000433900000000 ] - [ -0.0015680800000000, 0.0011843800000000, 0.0015045500000000 ] - [ 0.0017375500000000, 0.0024932100000000, -0.0012939200000000 ] - [ 0.0010244600000000, 0.0001735800000000, -0.0003366500000000 ] - [ -0.0022883300000000, 0.0021910500000000, 0.0001528100000000 ] - [ 0.0000215900000000, -0.0003225400000000, -0.0000280100000000 ] - [ -0.0001510200000000, -0.0006047800000000, 0.0000982300000000 ] - [ -0.0014736000000000, -0.0004567100000000, 0.0008980400000000 ] - [ 0.0012385400000000, -0.0005932000000000, -0.0004190400000000 ] - [ -0.0001494700000000, -0.0001936300000000, 0.0000004000000000 ] - [ 0.0002582700000000, -0.0002991800000000, -0.0002675800000000 ]- atom: 17 displacement: [ 0.0050093872123782, 0.0000000000000000, -0.0086548275405384 ] forces: - [ 0.0102647500000000, 0.0033203000000000, -0.0043403400000000 ] - [ -0.0023128100000000, 0.0016918600000000, -0.0046520400000000 ] - [ -0.0000613100000000, 0.0005513400000000, -0.0001905500000000 ] - [ -0.0000608000000000, 0.0004456500000000, -0.0002025000000000 ] - [ -0.0018437800000000, -0.0024158300000000, 0.0061482900000000 ] - [ 0.0004966800000000, -0.0002898000000000, 0.0008124300000000 ] - [ -0.0000512800000000, -0.0000957600000000, -0.0001985500000000 ] - [ -0.0000512600000000, -0.0003145400000000, -0.0001871000000000 ] - [ 0.0009810900000000, 0.0042089000000000, -0.0007810100000000 ] - [ -0.0004736900000000, -0.0003444100000000, -0.0000785400000000 ] - [ 0.0003064400000000, -0.0003888900000000, -0.0002339100000000 ] - [ -0.0001560800000000, -0.0002829900000000, 0.0001086200000000 ] - [ -0.0002972400000000, 0.0002055500000000, 0.0006888700000000 ] - [ 0.0004253700000000, 0.0004404900000000, 0.0001875800000000 ] - [ -0.0004172300000000, 0.0010173700000000, 0.0007710600000000 ] - [ 0.0005715100000000, 0.0004043500000000, 0.0004983500000000 ] - [ -0.2547313600000000, 0.0768213900000000, 0.3328743300000000 ] - [ 0.0030184500000000, -0.0004967500000000, 0.0002405900000000 ] - [ -0.0002923900000000, -0.0005985000000000, 0.0007789600000000 ] - [ -0.0001210700000000, -0.0006273600000000, 0.0006079600000000 ] - [ 0.0036745100000000, 0.0011562100000000, -0.0054566800000000 ] - [ -0.0012605700000000, 0.0008735300000000, -0.0000480700000000 ] - [ -0.0000587000000000, 0.0004706800000000, 0.0004980700000000 ] - [ -0.0002590500000000, 0.0004204500000000, 0.0006988100000000 ] - [ -0.0018451600000000, 0.0011587200000000, 0.0015217600000000 ] - [ 0.0006876900000000, 0.0001142100000000, -0.0006714500000000 ] - [ 0.0001233800000000, 0.0001543500000000, 0.0000160100000000 ] - [ 0.0000089600000000, 0.0008383700000000, -0.0001506900000000 ] - [ 0.0006016300000000, -0.0005828100000000, -0.0017524000000000 ] - [ 0.0001347200000000, 0.0001902300000000, -0.0016376600000000 ] - [ 0.0008998800000000, 0.0000929800000000, -0.0015779000000000 ] - [ 0.0002553000000000, -0.0009169400000000, -0.0015678300000000 ] - [ 0.0086794000000000, -0.0009818100000000, -0.0405709900000000 ] - [ 0.0023520500000000, 0.0001169200000000, 0.0006577200000000 ] - [ -0.0000613400000000, 0.0001018400000000, -0.0000010700000000 ] - [ 0.0000446500000000, 0.0001323900000000, -0.0000851600000000 ] - [ -0.0002401500000000, -0.0015519000000000, -0.0018882900000000 ] - [ -0.0000989100000000, -0.0000704200000000, -0.0002750600000000 ] - [ 0.0000120200000000, 0.0009886200000000, 0.0001744300000000 ] - [ -0.0000529000000000, 0.0001230500000000, -0.0003624600000000 ] - [ -0.0001653500000000, 0.0013086200000000, 0.0001783500000000 ] - [ 0.0004757900000000, -0.0008962300000000, 0.0009232600000000 ] - [ 0.0006773900000000, -0.0014589700000000, 0.0007836600000000 ] - [ -0.0000846700000000, -0.0004123700000000, 0.0003866100000000 ] - [ 0.0033786400000000, -0.0013719100000000, -0.0077855900000000 ] - [ -0.0021924800000000, -0.0004295500000000, -0.0007894500000000 ] - [ -0.0000277600000000, -0.0003552700000000, -0.0003004000000000 ] - [ -0.0001340500000000, -0.0003924500000000, -0.0002466700000000 ] - [ 0.0009992300000000, -0.0013191400000000, -0.0025185900000000 ] - [ -0.0008876900000000, 0.0005270800000000, -0.0008734500000000 ] - [ 0.0000861500000000, -0.0004328300000000, -0.0003022300000000 ] - [ -0.0001046300000000, -0.0006366900000000, -0.0001673300000000 ] - [ 0.0012333500000000, 0.0067347300000000, 0.0014737500000000 ] - [ 0.0006505500000000, -0.0019433200000000, 0.0012383100000000 ] - [ 0.0001065600000000, -0.0011703600000000, 0.0003890400000000 ] - [ -0.0001346100000000, -0.0004888300000000, 0.0002454200000000 ] - [ -0.0001760400000000, -0.0006860400000000, -0.0002857100000000 ] - [ 0.0001496000000000, 0.0004634800000000, -0.0000468500000000 ] - [ 0.0001571900000000, 0.0030573500000000, -0.0010514900000000 ] - [ 0.0000423100000000, 0.0001780500000000, -0.0005328500000000 ] - [ 0.0073501000000000, -0.0188057500000000, -0.0078697800000000 ] - [ 0.0012993900000000, 0.0012219900000000, 0.0002246900000000 ] - [ -0.0000657700000000, 0.0001936000000000, -0.0000627000000000 ] - [ 0.0000767600000000, 0.0001598600000000, -0.0001526400000000 ] - [ 0.0013092000000000, -0.0000027700000000, -0.0031537000000000 ] - [ -0.0024035900000000, 0.0011242200000000, -0.0019235100000000 ] - [ -0.0002492100000000, 0.0004010200000000, 0.0003458800000000 ] - [ -0.0003888600000000, 0.0003875600000000, 0.0003478000000000 ] - [ 0.0013391400000000, 0.0023709200000000, 0.0003615200000000 ] - [ 0.0006250000000000, -0.0003239800000000, 0.0003949200000000 ] - [ 0.0007019800000000, 0.0001557700000000, -0.0000683200000000 ] - [ -0.0002917600000000, 0.0002475700000000, 0.0002483100000000 ] - [ 0.0000206700000000, -0.0008901700000000, -0.0009752400000000 ] - [ 0.0006954800000000, -0.0005526000000000, -0.0010108800000000 ] - [ -0.0001989100000000, 0.0001843000000000, -0.0006557000000000 ] - [ 0.0006430200000000, -0.0006088800000000, -0.0007877600000000 ] - [ 0.0296165700000000, -0.0036703600000000, -0.0104171400000000 ] - [ 0.0048108300000000, 0.0002780200000000, 0.0027623200000000 ] - [ -0.0004353900000000, -0.0006331000000000, 0.0004395600000000 ] - [ -0.0002809200000000, -0.0005655600000000, 0.0004362300000000 ] - [ 0.1901729700000000, -0.0611714500000000, -0.2659077300000000 ] - [ -0.0060310600000000, -0.0014755800000000, -0.0006525300000000 ] - [ 0.0010632700000000, 0.0001660400000000, -0.0004635100000000 ] - [ 0.0007302500000000, 0.0001651200000000, -0.0002550300000000 ] - [ -0.0003092800000000, 0.0014639300000000, 0.0030623200000000 ] - [ -0.0014970000000000, -0.0001974100000000, 0.0015472100000000 ] - [ -0.0010189700000000, -0.0031845600000000, 0.0012565000000000 ] - [ -0.0014569500000000, 0.0001652600000000, 0.0014976500000000 ] - [ 0.0008595100000000, -0.0066438700000000, -0.0029713800000000 ] - [ -0.0019786200000000, 0.0021346600000000, -0.0005355200000000 ] - [ -0.0015547900000000, 0.0017500100000000, -0.0012776000000000 ] - [ -0.0001195900000000, 0.0002592500000000, -0.0004350200000000 ] - [ -0.0031425700000000, 0.0024003400000000, 0.0119435500000000 ] - [ 0.0042913300000000, -0.0013134500000000, 0.0023948500000000 ] - [ 0.0007290600000000, 0.0002809300000000, 0.0000503200000000 ] - [ 0.0010725000000000, 0.0004922400000000, -0.0001652900000000 ] - [ -0.0024848400000000, 0.0014257000000000, 0.0018217300000000 ] - [ 0.0026176000000000, 0.0012875700000000, -0.0003348300000000 ] - [ -0.0000505300000000, 0.0002215100000000, -0.0001018800000000 ] - [ 0.0001618700000000, 0.0003130400000000, -0.0002255000000000 ] - [ 0.0001073500000000, 0.0003547800000000, -0.0000484600000000 ] - [ -0.0002532700000000, 0.0006051200000000, 0.0001721700000000 ] - [ 0.0014517600000000, -0.0006967400000000, -0.0012660200000000 ] - [ -0.0018495500000000, -0.0019866800000000, 0.0015075700000000 ] - [ -0.0011419700000000, -0.0006690600000000, 0.0005489600000000 ] - [ 0.0021541400000000, -0.0026402100000000, 0.0000176200000000 ] - [ -0.0001401700000000, -0.0001697200000000, 0.0002426300000000 ] - [ 0.0000319400000000, 0.0001112400000000, 0.0001167300000000 ] - [ 0.0015632700000000, -0.0000870300000000, -0.0011511700000000 ] - [ -0.0011207500000000, 0.0001028700000000, 0.0002007200000000 ] - [ 0.0002672800000000, -0.0002988000000000, -0.0002159000000000 ] - [ -0.0001388000000000, -0.0001931000000000, 0.0000516100000000 ]- atom: 33 displacement: [ 0.0099999647318853, 0.0000000000000000, 0.0000265586341840 ] forces: - [ -0.0006098200000000, -0.0003650200000000, 0.0015201800000000 ] - [ -0.0033425100000000, 0.0023893300000000, -0.0035850900000000 ] - [ -0.0000520500000000, 0.0005026100000000, -0.0001751500000000 ] - [ -0.0000630300000000, 0.0003587000000000, -0.0001943700000000 ] - [ 0.0054664900000000, 0.0011829000000000, -0.0064476200000000 ] - [ -0.0009639500000000, -0.0004668800000000, -0.0003160100000000 ] - [ -0.0000401200000000, -0.0002749000000000, -0.0002054600000000 ] - [ -0.0000674700000000, -0.0003091500000000, -0.0002047500000000 ] - [ 0.0002570100000000, 0.0014058000000000, 0.0007709900000000 ] - [ -0.0003540000000000, -0.0004992200000000, 0.0003728300000000 ] - [ 0.0004172200000000, -0.0003099500000000, 0.0002683400000000 ] - [ -0.0002845200000000, -0.0002026600000000, 0.0003033500000000 ] - [ 0.0000443100000000, 0.0004364200000000, 0.0002231900000000 ] - [ 0.0000853300000000, 0.0003380000000000, -0.0000957500000000 ] - [ 0.0000516200000000, 0.0000721000000000, 0.0003311400000000 ] - [ 0.0000836900000000, 0.0005664500000000, -0.0001793200000000 ] - [ -0.0153839100000000, 0.0023545900000000, -0.0180994400000000 ] - [ 0.0030663200000000, -0.0007116500000000, -0.0002566300000000 ] - [ -0.0002256500000000, -0.0006209700000000, 0.0006398500000000 ] - [ -0.0001063700000000, -0.0006211300000000, 0.0005859600000000 ] - [ 0.0014569400000000, 0.0010004100000000, -0.0023114100000000 ] - [ 0.0002539600000000, 0.0003689400000000, 0.0033948100000000 ] - [ -0.0001851300000000, 0.0004538600000000, 0.0006255000000000 ] - [ -0.0002135500000000, 0.0004236800000000, 0.0007328600000000 ] - [ -0.0004420500000000, 0.0004212200000000, -0.0007620300000000 ] - [ 0.0006172000000000, 0.0000787500000000, -0.0008985300000000 ] - [ 0.0001773300000000, -0.0001426300000000, -0.0013861600000000 ] - [ 0.0003471200000000, 0.0008462700000000, -0.0004012500000000 ] - [ -0.0000751700000000, -0.0006108100000000, -0.0007588400000000 ] - [ 0.0003502700000000, -0.0004668100000000, -0.0004333500000000 ] - [ -0.0000852400000000, -0.0006723800000000, -0.0004647400000000 ] - [ 0.0003136100000000, -0.0005917600000000, -0.0004012700000000 ] - [ -0.1274545100000000, 0.0584831800000000, -0.1108365900000000 ] - [ 0.0017479300000000, 0.0002119800000000, 0.0000675000000000 ] - [ -0.0000859700000000, 0.0001723500000000, -0.0001550300000000 ] - [ 0.0000068100000000, 0.0001570900000000, -0.0001261000000000 ] - [ -0.0003656900000000, -0.0002070200000000, -0.0005659100000000 ] - [ 0.0007331400000000, 0.0007329900000000, 0.0005265700000000 ] - [ -0.0003656300000000, 0.0002105100000000, -0.0001473300000000 ] - [ 0.0007324000000000, -0.0000692500000000, 0.0006735500000000 ] - [ -0.0000843700000000, -0.0001421900000000, 0.0000631200000000 ] - [ 0.0003906100000000, -0.0008829300000000, 0.0007937000000000 ] - [ -0.0000461200000000, -0.0001873500000000, -0.0002922000000000 ] - [ 0.0001521700000000, -0.0002370500000000, 0.0004812400000000 ] - [ 0.0000635800000000, -0.0003292500000000, -0.0015794300000000 ] - [ 0.0008968900000000, 0.0004510800000000, 0.0033934900000000 ] - [ -0.0000525700000000, -0.0003606400000000, -0.0002333300000000 ] - [ -0.0000521200000000, -0.0003161000000000, -0.0001302900000000 ] - [ 0.0002709500000000, 0.0003296100000000, -0.0007621200000000 ] - [ 0.0002086700000000, -0.0005223700000000, 0.0009311400000000 ] - [ 0.0000046000000000, -0.0005352700000000, -0.0001725100000000 ] - [ -0.0000100000000000, -0.0005496400000000, -0.0000948100000000 ] - [ -0.0002937200000000, 0.0001153600000000, -0.0000154000000000 ] - [ 0.0005490700000000, -0.0021170900000000, 0.0005373400000000 ] - [ 0.0000608200000000, -0.0008285100000000, -0.0000474100000000 ] - [ 0.0000480900000000, -0.0001476200000000, 0.0002685500000000 ] - [ -0.0002351700000000, 0.0002450900000000, 0.0000092900000000 ] - [ 0.0001309300000000, 0.0004382900000000, 0.0003120800000000 ] - [ -0.0012137200000000, 0.0004523800000000, 0.0000081400000000 ] - [ 0.0007609700000000, 0.0002603600000000, 0.0004781000000000 ] - [ -0.0115841600000000, -0.0090527900000000, 0.0083336100000000 ] - [ 0.0012397200000000, 0.0007168200000000, -0.0003390800000000 ] - [ -0.0000794900000000, 0.0001944500000000, -0.0001914400000000 ] - [ 0.0000825700000000, 0.0001733000000000, -0.0002026700000000 ] - [ 0.0005205300000000, 0.0005990300000000, -0.0000106900000000 ] - [ 0.0004130400000000, 0.0002381200000000, 0.0030005400000000 ] - [ -0.0003071500000000, 0.0004145500000000, 0.0003922800000000 ] - [ -0.0003125000000000, 0.0003974200000000, 0.0004168900000000 ] - [ 0.0002539900000000, 0.0005751900000000, -0.0004247300000000 ] - [ 0.0005334400000000, -0.0001707700000000, -0.0002468800000000 ] - [ 0.0004179000000000, 0.0002050200000000, -0.0007366700000000 ] - [ 0.0004086000000000, 0.0009021900000000, -0.0002202500000000 ] - [ -0.0004232200000000, -0.0000411100000000, -0.0003393600000000 ] - [ 0.0008465100000000, -0.0007654000000000, -0.0003223400000000 ] - [ -0.0002497900000000, -0.0005602800000000, -0.0002664700000000 ] - [ 0.0009549900000000, -0.0005380600000000, -0.0002854900000000 ] - [ 0.0229380400000000, -0.0100484700000000, 0.0399117600000000 ] - [ 0.0037163900000000, 0.0004925200000000, -0.0002408400000000 ] - [ -0.0004451800000000, -0.0006076500000000, 0.0003698200000000 ] - [ -0.0002975100000000, -0.0005737300000000, 0.0003855200000000 ] - [ 0.1253178800000000, -0.0426676100000000, 0.0877441900000000 ] - [ -0.0052589200000000, -0.0008543400000000, 0.0002886200000000 ] - [ 0.0010381100000000, 0.0001425100000000, -0.0001815900000000 ] - [ 0.0007662700000000, 0.0001590000000000, -0.0001760300000000 ] - [ 0.0003983800000000, 0.0000280300000000, 0.0010551200000000 ] - [ -0.0017357700000000, -0.0002459700000000, -0.0005742200000000 ] - [ -0.0000362100000000, 0.0001571700000000, 0.0003254300000000 ] - [ -0.0019543700000000, 0.0000710600000000, -0.0007394500000000 ] - [ -0.0003837100000000, -0.0003368400000000, 0.0001188700000000 ] - [ -0.0016798200000000, 0.0021654200000000, 0.0000559600000000 ] - [ -0.0011080000000000, 0.0007869800000000, 0.0013856700000000 ] - [ -0.0012159900000000, -0.0003248600000000, -0.0003147600000000 ] - [ -0.0006952000000000, -0.0006857400000000, 0.0024017300000000 ] - [ -0.0007072300000000, 0.0000228300000000, -0.0056869000000000 ] - [ 0.0008866100000000, 0.0003642600000000, -0.0001448000000000 ] - [ 0.0009114900000000, 0.0003750000000000, -0.0003264800000000 ] - [ -0.0012577200000000, 0.0016008300000000, 0.0007988500000000 ] - [ 0.0003435400000000, -0.0012166800000000, -0.0000687400000000 ] - [ 0.0000339600000000, 0.0002515700000000, -0.0000474000000000 ] - [ 0.0000896500000000, 0.0005397000000000, -0.0001476100000000 ] - [ -0.0000178500000000, 0.0002093500000000, 0.0001434300000000 ] - [ -0.0000963500000000, 0.0004541000000000, 0.0002017700000000 ] - [ 0.0015820100000000, -0.0003831200000000, -0.0000846700000000 ] - [ -0.0016719500000000, -0.0021050200000000, 0.0012349300000000 ] - [ -0.0000921700000000, -0.0003832800000000, -0.0000760300000000 ] - [ 0.0002290500000000, -0.0002400000000000, -0.0007086900000000 ] - [ -0.0001333800000000, -0.0001568800000000, 0.0000927700000000 ] - [ 0.0000129400000000, -0.0001625400000000, 0.0000794100000000 ] - [ 0.0007843500000000, -0.0007295300000000, -0.0007697900000000 ] - [ -0.0000864100000000, -0.0003360000000000, -0.0001211400000000 ] - [ 0.0001252700000000, -0.0000861500000000, -0.0001918500000000 ] - [ -0.0000071200000000, -0.0001257000000000, -0.0001272800000000 ]- atom: 33 displacement: [ -0.0099999647318853, 0.0000000000000000, -0.0000265586341840 ] forces: - [ 0.0005373300000000, 0.0010732700000000, -0.0018903200000000 ] - [ 0.0032216300000000, -0.0016983500000000, 0.0031931800000000 ] - [ -0.0000600400000000, 0.0002030700000000, -0.0002120100000000 ] - [ -0.0000489100000000, 0.0003486600000000, -0.0001926000000000 ] - [ -0.0054357200000000, -0.0018986000000000, 0.0060605100000000 ] - [ 0.0008464300000000, -0.0002371600000000, -0.0000808100000000 ] - [ -0.0000700900000000, -0.0004270500000000, -0.0001857100000000 ] - [ -0.0000428000000000, -0.0003934200000000, -0.0001868300000000 ] - [ -0.0001382900000000, -0.0020760500000000, -0.0003766000000000 ] - [ 0.0004640900000000, -0.0002101000000000, 0.0000170200000000 ] - [ -0.0003048800000000, -0.0003942600000000, 0.0001199100000000 ] - [ 0.0003954000000000, -0.0004996100000000, 0.0000853800000000 ] - [ 0.0000656600000000, 0.0002697400000000, 0.0001663800000000 ] - [ 0.0000250600000000, 0.0003654400000000, 0.0004847100000000 ] - [ 0.0000590400000000, 0.0006294100000000, 0.0000588800000000 ] - [ 0.0000259500000000, 0.0001404900000000, 0.0005676700000000 ] - [ 0.0150114800000000, -0.0034925300000000, 0.0195590700000000 ] - [ -0.0034289200000000, -0.0003341400000000, 0.0015502500000000 ] - [ -0.0001421100000000, -0.0004293700000000, 0.0006565900000000 ] - [ -0.0002609500000000, -0.0004293800000000, 0.0007104800000000 ] - [ -0.0018378100000000, 0.0000518700000000, 0.0036261600000000 ] - [ -0.0006164300000000, 0.0006789000000000, -0.0020869800000000 ] - [ -0.0001824100000000, 0.0005937200000000, 0.0006714600000000 ] - [ -0.0001551900000000, 0.0006239600000000, 0.0005651300000000 ] - [ 0.0008023400000000, 0.0006232900000000, -0.0005366800000000 ] - [ -0.0002440200000000, 0.0009698200000000, -0.0004005800000000 ] - [ 0.0001882700000000, 0.0011891800000000, 0.0000845700000000 ] - [ 0.0000222800000000, 0.0002007600000000, -0.0008965700000000 ] - [ 0.0004412600000000, -0.0004386500000000, -0.0005413500000000 ] - [ 0.0000192400000000, -0.0005830800000000, -0.0008584000000000 ] - [ 0.0004505800000000, -0.0003772500000000, -0.0008303400000000 ] - [ 0.0000546800000000, -0.0004587400000000, -0.0008912600000000 ] - [ 0.1274933400000000, -0.0589552500000000, 0.1134643500000000 ] - [ -0.0018373300000000, 0.0002983300000000, -0.0003861600000000 ] - [ -0.0000089000000000, 0.0003342100000000, -0.0001667000000000 ] - [ -0.0001012000000000, 0.0003496400000000, -0.0001965700000000 ] - [ 0.0004566700000000, 0.0007072500000000, 0.0008764900000000 ] - [ -0.0006324600000000, -0.0002190100000000, -0.0001988600000000 ] - [ 0.0004586400000000, 0.0002963400000000, 0.0004680500000000 ] - [ -0.0006327500000000, 0.0005732700000000, -0.0003465800000000 ] - [ 0.0001771200000000, -0.0003686900000000, 0.0002610400000000 ] - [ -0.0002924000000000, 0.0003739800000000, -0.0004665500000000 ] - [ 0.0001388700000000, -0.0003190700000000, 0.0006125300000000 ] - [ -0.0000564700000000, -0.0002730600000000, -0.0001564600000000 ] - [ -0.0001656000000000, -0.0001748900000000, 0.0012677100000000 ] - [ -0.0009823300000000, -0.0009523300000000, -0.0037086600000000 ] - [ -0.0000418400000000, -0.0001489100000000, -0.0000905700000000 ] - [ -0.0000424700000000, -0.0001932700000000, -0.0001928300000000 ] - [ -0.0002696300000000, -0.0010760800000000, 0.0004242900000000 ] - [ -0.0002041600000000, -0.0002356200000000, -0.0012657200000000 ] - [ -0.0000020200000000, -0.0002216300000000, -0.0001671500000000 ] - [ 0.0000123200000000, -0.0002063000000000, -0.0002446600000000 ] - [ 0.0002836000000000, -0.0008790200000000, 0.0003503900000000 ] - [ -0.0005377500000000, 0.0013642500000000, -0.0001962000000000 ] - [ -0.0000621600000000, 0.0000719500000000, 0.0003832400000000 ] - [ -0.0000480100000000, -0.0006088500000000, 0.0000685000000000 ] - [ 0.0002297500000000, 0.0005058100000000, 0.0003282000000000 ] - [ -0.0001328000000000, 0.0003164200000000, 0.0000298500000000 ] - [ 0.0012060400000000, 0.0003013600000000, 0.0003286700000000 ] - [ -0.0007591000000000, 0.0004906500000000, -0.0001337300000000 ] - [ 0.0117764800000000, 0.0097784900000000, -0.0085974400000000 ] - [ -0.0012340900000000, 0.0000487500000000, 0.0000024400000000 ] - [ 0.0000799100000000, 0.0005566100000000, -0.0001459100000000 ] - [ -0.0000815300000000, 0.0005777300000000, -0.0001347700000000 ] - [ -0.0011936600000000, 0.0003852100000000, 0.0008034000000000 ] - [ -0.0010831000000000, 0.0007428400000000, -0.0021930000000000 ] - [ -0.0003632300000000, 0.0005648200000000, 0.0003933500000000 ] - [ -0.0003583900000000, 0.0005817400000000, 0.0003682500000000 ] - [ 0.0004091200000000, 0.0004007600000000, -0.0003623900000000 ] - [ 0.0001499000000000, 0.0011450500000000, -0.0005336700000000 ] - [ 0.0002503600000000, 0.0007718800000000, -0.0000513400000000 ] - [ 0.0002645300000000, 0.0000780200000000, -0.0005653500000000 ] - [ 0.0010850200000000, -0.0009351600000000, -0.0004470700000000 ] - [ -0.0001723600000000, -0.0002166300000000, -0.0004606600000000 ] - [ 0.0009162100000000, -0.0004214000000000, -0.0005179400000000 ] - [ -0.0002796000000000, -0.0004444100000000, -0.0004973900000000 ] - [ -0.0242857100000000, 0.0091280100000000, -0.0400386900000000 ] - [ -0.0043673200000000, -0.0014665100000000, 0.0010161400000000 ] - [ -0.0002274000000000, -0.0003747100000000, 0.0004151200000000 ] - [ -0.0003738800000000, -0.0004080400000000, 0.0003996100000000 ] - [ -0.1234440000000000, 0.0435000800000000, -0.0904905600000000 ] - [ 0.0070389500000000, 0.0005769400000000, -0.0007174400000000 ] - [ 0.0007588400000000, -0.0003964700000000, -0.0002394700000000 ] - [ 0.0010309200000000, -0.0004132900000000, -0.0002452900000000 ] - [ -0.0021815700000000, -0.0002813500000000, -0.0006208500000000 ] - [ -0.0000685000000000, -0.0000115700000000, 0.0009817600000000 ] - [ -0.0017557700000000, -0.0004116200000000, 0.0000932000000000 ] - [ 0.0001504800000000, -0.0003266200000000, 0.0011511500000000 ] - [ -0.0014076200000000, 0.0006058000000000, 0.0003013300000000 ] - [ -0.0001382900000000, -0.0019033800000000, 0.0003590500000000 ] - [ -0.0006879700000000, -0.0005263700000000, -0.0009554300000000 ] - [ -0.0005887700000000, 0.0005869300000000, 0.0007337200000000 ] - [ 0.0024978600000000, 0.0009338000000000, -0.0028342900000000 ] - [ 0.0024953800000000, 0.0002400200000000, 0.0052430900000000 ] - [ 0.0009112700000000, -0.0001000400000000, -0.0002736000000000 ] - [ 0.0008859500000000, -0.0001113100000000, -0.0000943200000000 ] - [ 0.0013667000000000, -0.0011138800000000, -0.0010122400000000 ] - [ -0.0001779600000000, 0.0017505200000000, -0.0001276300000000 ] - [ 0.0000838800000000, 0.0002430900000000, -0.0001671500000000 ] - [ 0.0000293500000000, -0.0000438700000000, -0.0000670800000000 ] - [ -0.0001000000000000, 0.0002835400000000, 0.0000723200000000 ] - [ -0.0000232200000000, 0.0000410500000000, 0.0000137900000000 ] - [ -0.0016020500000000, 0.0007683400000000, 0.0003158500000000 ] - [ 0.0015499000000000, 0.0026016300000000, -0.0010250500000000 ] - [ -0.0000232700000000, -0.0001136000000000, 0.0002907400000000 ] - [ -0.0003547500000000, -0.0002444400000000, 0.0009054100000000 ] - [ 0.0000147800000000, -0.0003341800000000, 0.0001218100000000 ] - [ -0.0001316000000000, -0.0003288900000000, 0.0001347900000000 ] - [ -0.0006776800000000, 0.0002253500000000, 0.0005474800000000 ] - [ 0.0002087400000000, -0.0001558400000000, -0.0000920200000000 ] - [ -0.0000061300000000, -0.0004037400000000, -0.0000243100000000 ] - [ 0.0001257900000000, -0.0003650600000000, -0.0000876800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008554100000000, 0.0015030300000000, 0.0001359200000000 ] - [ 0.0007072300000000, 0.0013355000000000, 0.0001856900000000 ] - [ -0.0000490600000000, -0.0002231100000000, -0.0002518100000000 ] - [ -0.0000256100000000, -0.0001514400000000, -0.0002511100000000 ] - [ 0.0013879000000000, 0.0033646100000000, -0.0029895500000000 ] - [ 0.0002029600000000, 0.0003863800000000, -0.0001216800000000 ] - [ -0.0000739600000000, -0.0009982100000000, -0.0001430200000000 ] - [ -0.0000714100000000, -0.0008488200000000, -0.0001365700000000 ] - [ -0.0002273500000000, -0.0057159100000000, -0.0006691300000000 ] - [ 0.0000425500000000, -0.0000540100000000, 0.0001429300000000 ] - [ -0.0000808200000000, -0.0013199900000000, -0.0002664000000000 ] - [ 0.0002125700000000, -0.0008356600000000, 0.0000929900000000 ] - [ 0.0001054700000000, -0.0000481500000000, 0.0002950100000000 ] - [ -0.0000484400000000, -0.0000741700000000, 0.0002434700000000 ] - [ -0.0003319200000000, 0.0005913600000000, 0.0003828300000000 ] - [ 0.0003829100000000, 0.0004296400000000, 0.0007107500000000 ] - [ -0.0012608500000000, -0.0160967500000000, 0.0015275400000000 ] - [ -0.0004613700000000, -0.0013457300000000, 0.0006378400000000 ] - [ -0.0002357400000000, 0.0000906500000000, 0.0007910100000000 ] - [ -0.0002473400000000, 0.0000215900000000, 0.0007490500000000 ] - [ 0.0008372300000000, -0.0008107300000000, -0.0000648300000000 ] - [ -0.0006396600000000, -0.0006676300000000, 0.0001827300000000 ] - [ -0.0001342400000000, 0.0011103800000000, 0.0005575400000000 ] - [ -0.0001394900000000, 0.0010924600000000, 0.0005110800000000 ] - [ 0.0017353200000000, 0.0014347300000000, -0.0015636500000000 ] - [ -0.0005249000000000, 0.0007339800000000, -0.0003114900000000 ] - [ -0.0003732400000000, 0.0015831000000000, 0.0004194600000000 ] - [ 0.0002009600000000, 0.0008879500000000, -0.0004535300000000 ] - [ 0.0000009100000000, -0.0002881100000000, 0.0001016500000000 ] - [ 0.0002609600000000, -0.0001841400000000, -0.0007513800000000 ] - [ 0.0013197900000000, 0.0011744600000000, -0.0020677900000000 ] - [ 0.0001638700000000, -0.0004134600000000, -0.0010301600000000 ] - [ 0.0589450600000000, -0.1367593100000000, 0.1383827800000000 ] - [ -0.0000895700000000, -0.0008472100000000, 0.0002869200000000 ] - [ -0.0001277100000000, 0.0009442400000000, -0.0004547200000000 ] - [ -0.0001430300000000, 0.0008512300000000, -0.0004390500000000 ] - [ 0.0000849000000000, 0.0017665100000000, 0.0020292500000000 ] - [ 0.0003689800000000, 0.0006835500000000, 0.0003935700000000 ] - [ 0.0005012600000000, 0.0017633700000000, 0.0005573500000000 ] - [ -0.0004251300000000, 0.0006828100000000, -0.0002087900000000 ] - [ 0.0001631600000000, 0.0001087800000000, -0.0005575200000000 ] - [ -0.0005806600000000, 0.0001780800000000, -0.0005736200000000 ] - [ 0.0001111100000000, -0.0001431200000000, 0.0005442700000000 ] - [ 0.0000648300000000, -0.0000894800000000, 0.0000680900000000 ] - [ 0.0000303700000000, -0.0011132600000000, -0.0011291900000000 ] - [ -0.0007399700000000, -0.0013564900000000, -0.0015363200000000 ] - [ 0.0000583500000000, 0.0003620600000000, 0.0001430400000000 ] - [ 0.0000137700000000, 0.0003307700000000, 0.0000839800000000 ] - [ 0.0002739900000000, -0.0017822100000000, -0.0004123200000000 ] - [ -0.0003795100000000, -0.0019149400000000, -0.0007456000000000 ] - [ 0.0000208600000000, 0.0007603500000000, -0.0002141600000000 ] - [ 0.0000401000000000, 0.0007853600000000, -0.0002296900000000 ] - [ 0.0009385000000000, -0.0004345000000000, -0.0005356300000000 ] - [ -0.0014616300000000, -0.0002487400000000, -0.0004934400000000 ] - [ -0.0001528900000000, 0.0007788200000000, 0.0005042500000000 ] - [ 0.0000269500000000, 0.0004813800000000, 0.0002420200000000 ] - [ 0.0001475100000000, 0.0018301400000000, 0.0004858500000000 ] - [ 0.0000313600000000, 0.0012230600000000, 0.0001672400000000 ] - [ 0.0007613900000000, 0.0067057800000000, -0.0036371500000000 ] - [ -0.0003415400000000, 0.0003868900000000, -0.0002788600000000 ] - [ -0.0183619400000000, 0.0322242900000000, -0.0371844800000000 ] - [ -0.0000216300000000, -0.0016202400000000, -0.0003537600000000 ] - [ 0.0000052600000000, 0.0017343100000000, -0.0000425400000000 ] - [ -0.0000509100000000, 0.0014967000000000, -0.0001141600000000 ] - [ 0.0004837800000000, -0.0004200900000000, 0.0001334900000000 ] - [ -0.0007943900000000, -0.0009400300000000, -0.0005716000000000 ] - [ -0.0004848100000000, 0.0010499600000000, 0.0003861600000000 ] - [ -0.0005333300000000, 0.0011224100000000, 0.0003795100000000 ] - [ 0.0012139400000000, 0.0007714000000000, -0.0005637200000000 ] - [ -0.0013327800000000, 0.0015912300000000, -0.0012055300000000 ] - [ 0.0001591700000000, 0.0008748400000000, -0.0000365300000000 ] - [ 0.0007159800000000, 0.0008773800000000, -0.0000354700000000 ] - [ 0.0004860400000000, 0.0000201300000000, 0.0001164500000000 ] - [ 0.0002583100000000, -0.0001910200000000, -0.0003528900000000 ] - [ -0.0005230300000000, 0.0010439800000000, -0.0008010900000000 ] - [ 0.0002093100000000, -0.0002827300000000, -0.0005550400000000 ] - [ 0.0053155000000000, -0.0165212800000000, 0.0050047400000000 ] - [ -0.0011237500000000, -0.0019784700000000, 0.0006441700000000 ] - [ -0.0001074500000000, 0.0001660600000000, 0.0004138300000000 ] - [ -0.0001804300000000, 0.0000960200000000, 0.0003898600000000 ] - [ -0.0437920900000000, 0.1292152500000000, -0.0981701900000000 ] - [ 0.0016683800000000, 0.0029866000000000, -0.0003615100000000 ] - [ 0.0008746900000000, -0.0020437600000000, -0.0001730000000000 ] - [ 0.0009344400000000, -0.0017603200000000, -0.0001377800000000 ] - [ -0.0014041900000000, -0.0022430700000000, -0.0020559900000000 ] - [ -0.0010403900000000, -0.0012891000000000, 0.0000377700000000 ] - [ -0.0013793500000000, -0.0065913400000000, 0.0009692900000000 ] - [ -0.0005547200000000, -0.0004507800000000, 0.0011039700000000 ] - [ -0.0029401000000000, -0.0005439300000000, 0.0021129900000000 ] - [ 0.0019375400000000, -0.0007911600000000, 0.0009580000000000 ] - [ -0.0001852200000000, -0.0013523200000000, -0.0013644200000000 ] - [ -0.0012088900000000, -0.0009811500000000, -0.0000286100000000 ] - [ -0.0003122500000000, 0.0020425400000000, 0.0011409400000000 ] - [ 0.0021869500000000, 0.0025645900000000, 0.0017773300000000 ] - [ 0.0008472800000000, -0.0015312600000000, -0.0003215200000000 ] - [ 0.0009333000000000, -0.0015578800000000, -0.0002089300000000 ] - [ 0.0017290300000000, 0.0009278400000000, -0.0009920100000000 ] - [ -0.0008984800000000, 0.0027134400000000, -0.0010097200000000 ] - [ -0.0000765900000000, -0.0004704300000000, -0.0001490100000000 ] - [ 0.0001845700000000, -0.0006272100000000, -0.0001171800000000 ] - [ -0.0001893600000000, -0.0005176200000000, 0.0000409200000000 ] - [ 0.0000859200000000, -0.0005091400000000, 0.0000338900000000 ] - [ -0.0002544000000000, 0.0020501500000000, 0.0001480400000000 ] - [ -0.0023069500000000, 0.0000827300000000, -0.0000945900000000 ] - [ -0.0000454500000000, 0.0005634200000000, 0.0001496900000000 ] - [ -0.0001278100000000, 0.0002632000000000, 0.0018912000000000 ] - [ -0.0000012600000000, -0.0009591600000000, 0.0002581000000000 ] - [ -0.0000983500000000, -0.0008171300000000, 0.0000810600000000 ] - [ -0.0000233500000000, 0.0005132200000000, -0.0003970700000000 ] - [ 0.0001027300000000, 0.0002851500000000, 0.0002980200000000 ] - [ 0.0000326900000000, -0.0009946900000000, 0.0000261500000000 ] - [ 0.0000681600000000, -0.0008892700000000, -0.0001352000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007765500000000, -0.0007867500000000, -0.0005247300000000 ] - [ -0.0008452500000000, -0.0006052400000000, -0.0005988100000000 ] - [ -0.0000630200000000, 0.0009292600000000, -0.0001349500000000 ] - [ -0.0000862500000000, 0.0008565000000000, -0.0001357000000000 ] - [ -0.0014661300000000, -0.0040276500000000, 0.0025969500000000 ] - [ -0.0003175100000000, -0.0010955800000000, -0.0002709800000000 ] - [ -0.0000359400000000, 0.0002947600000000, -0.0002479700000000 ] - [ -0.0000386700000000, 0.0001455700000000, -0.0002543400000000 ] - [ 0.0003359900000000, 0.0049903700000000, 0.0010496600000000 ] - [ 0.0000693400000000, -0.0006475300000000, 0.0002447300000000 ] - [ 0.0001951300000000, 0.0006211000000000, 0.0006570800000000 ] - [ -0.0001027400000000, 0.0001316300000000, 0.0002951500000000 ] - [ 0.0000051300000000, 0.0007548700000000, 0.0000957800000000 ] - [ 0.0001580500000000, 0.0007802200000000, 0.0001474300000000 ] - [ 0.0004443100000000, 0.0001081000000000, 0.0000072800000000 ] - [ -0.0002751800000000, 0.0002729100000000, -0.0003241100000000 ] - [ 0.0009247100000000, 0.0149081400000000, -0.0000424700000000 ] - [ 0.0001067100000000, 0.0002932100000000, 0.0006559700000000 ] - [ -0.0001326100000000, -0.0011405900000000, 0.0005050300000000 ] - [ -0.0001210800000000, -0.0010713200000000, 0.0005477800000000 ] - [ -0.0012007100000000, 0.0018685900000000, 0.0013546700000000 ] - [ 0.0002734000000000, 0.0017229100000000, 0.0011272200000000 ] - [ -0.0002342100000000, -0.0000612700000000, 0.0007389200000000 ] - [ -0.0002289900000000, -0.0000434100000000, 0.0007857500000000 ] - [ -0.0013572200000000, -0.0003855200000000, 0.0002612400000000 ] - [ 0.0008895200000000, 0.0003119800000000, -0.0009833300000000 ] - [ 0.0007471300000000, -0.0005404500000000, -0.0017267700000000 ] - [ 0.0001679500000000, 0.0001629000000000, -0.0008438400000000 ] - [ 0.0003662500000000, -0.0007632400000000, -0.0013941800000000 ] - [ 0.0001077400000000, -0.0008671000000000, -0.0005426900000000 ] - [ -0.0009603200000000, -0.0022296000000000, 0.0007803400000000 ] - [ 0.0002057400000000, -0.0006340200000000, -0.0002623200000000 ] - [ -0.0577718700000000, 0.1363371900000000, -0.1356376800000000 ] - [ -0.0000000100000000, 0.0013555900000000, -0.0006137100000000 ] - [ 0.0000342700000000, -0.0004391200000000, 0.0001345800000000 ] - [ 0.0000495100000000, -0.0003451700000000, 0.0001180000000000 ] - [ 0.0000074300000000, -0.0012592100000000, -0.0017022100000000 ] - [ -0.0002743400000000, -0.0001772100000000, -0.0000721900000000 ] - [ -0.0004104000000000, -0.0012608000000000, -0.0002328600000000 ] - [ 0.0005247500000000, -0.0001773700000000, 0.0005369000000000 ] - [ -0.0000682900000000, -0.0006195500000000, 0.0008780300000000 ] - [ 0.0006714300000000, -0.0006878600000000, 0.0008933300000000 ] - [ -0.0000196000000000, -0.0003595000000000, -0.0002293100000000 ] - [ 0.0000287200000000, -0.0004146800000000, 0.0002541500000000 ] - [ -0.0001287000000000, 0.0006101800000000, 0.0008149500000000 ] - [ 0.0006561000000000, 0.0008559400000000, 0.0012405000000000 ] - [ -0.0001518800000000, -0.0008695900000000, -0.0004653100000000 ] - [ -0.0001071900000000, -0.0008374700000000, -0.0004051200000000 ] - [ -0.0002722600000000, 0.0010412700000000, 0.0000730000000000 ] - [ 0.0003850100000000, 0.0011704600000000, 0.0004143600000000 ] - [ -0.0000187600000000, -0.0015168700000000, -0.0001255900000000 ] - [ -0.0000378400000000, -0.0015410700000000, -0.0001101100000000 ] - [ -0.0009373000000000, -0.0003381300000000, 0.0008695300000000 ] - [ 0.0014539800000000, -0.0005231700000000, 0.0008271800000000 ] - [ 0.0001536000000000, -0.0015345800000000, -0.0001698800000000 ] - [ -0.0000277900000000, -0.0012337300000000, 0.0000953700000000 ] - [ -0.0001494000000000, -0.0010756900000000, -0.0001441500000000 ] - [ -0.0000336000000000, -0.0004718200000000, 0.0001736800000000 ] - [ -0.0007725300000000, -0.0059934700000000, 0.0040312400000000 ] - [ 0.0003445400000000, 0.0003714100000000, 0.0006246100000000 ] - [ 0.0178782100000000, -0.0304442200000000, 0.0359804500000000 ] - [ 0.0000240200000000, 0.0023694400000000, 0.0000142900000000 ] - [ -0.0000054900000000, -0.0009817400000000, -0.0002952000000000 ] - [ 0.0000518600000000, -0.0007426300000000, -0.0002231300000000 ] - [ -0.0011519200000000, 0.0014027000000000, 0.0006568400000000 ] - [ 0.0001280400000000, 0.0019292800000000, 0.0013689000000000 ] - [ -0.0001844500000000, -0.0000700000000000, 0.0004001300000000 ] - [ -0.0001353200000000, -0.0001429400000000, 0.0004068000000000 ] - [ -0.0005435500000000, 0.0002036400000000, -0.0002236600000000 ] - [ 0.0019896200000000, -0.0006077800000000, 0.0004137800000000 ] - [ 0.0005123500000000, 0.0001046200000000, -0.0007529400000000 ] - [ -0.0000486700000000, 0.0001048700000000, -0.0007534700000000 ] - [ 0.0001848800000000, -0.0010012800000000, -0.0009006700000000 ] - [ 0.0004129800000000, -0.0007913800000000, -0.0004326900000000 ] - [ 0.0011945900000000, -0.0020297900000000, 0.0000180100000000 ] - [ 0.0004619400000000, -0.0006960700000000, -0.0002286000000000 ] - [ -0.0058340400000000, 0.0154415100000000, -0.0040062100000000 ] - [ 0.0004527000000000, 0.0010026500000000, 0.0001355100000000 ] - [ -0.0005626100000000, -0.0011464800000000, 0.0003718200000000 ] - [ -0.0004884100000000, -0.0010762800000000, 0.0003960900000000 ] - [ 0.0444255800000000, -0.1293680400000000, 0.0950740600000000 ] - [ 0.0001204000000000, -0.0032366400000000, -0.0000448100000000 ] - [ 0.0009225800000000, 0.0017872100000000, -0.0002471300000000 ] - [ 0.0008632400000000, 0.0015028900000000, -0.0002833300000000 ] - [ -0.0003956000000000, 0.0019864500000000, 0.0024687000000000 ] - [ -0.0007598200000000, 0.0010365800000000, 0.0003791200000000 ] - [ -0.0004117000000000, 0.0063544100000000, -0.0005581300000000 ] - [ -0.0012487900000000, 0.0001867500000000, -0.0006939600000000 ] - [ 0.0011272800000000, 0.0008197700000000, -0.0016813600000000 ] - [ -0.0037171900000000, 0.0010647700000000, -0.0005326800000000 ] - [ -0.0016207200000000, 0.0016117300000000, 0.0018049600000000 ] - [ -0.0005900200000000, 0.0012359000000000, 0.0004494100000000 ] - [ 0.0021099100000000, -0.0017998200000000, -0.0015678100000000 ] - [ -0.0004004700000000, -0.0023229900000000, -0.0022340300000000 ] - [ 0.0009517500000000, 0.0017938900000000, -0.0000968100000000 ] - [ 0.0008639800000000, 0.0018202500000000, -0.0002111400000000 ] - [ -0.0016093400000000, -0.0004214400000000, 0.0007775100000000 ] - [ 0.0010774400000000, -0.0021496900000000, 0.0008095700000000 ] - [ 0.0001960800000000, 0.0009638600000000, -0.0000649700000000 ] - [ -0.0000666900000000, 0.0011226800000000, -0.0000974800000000 ] - [ 0.0000700400000000, 0.0010107200000000, 0.0001739000000000 ] - [ -0.0002036700000000, 0.0010026500000000, 0.0001806500000000 ] - [ 0.0002331300000000, -0.0016374400000000, 0.0000776800000000 ] - [ 0.0022002900000000, 0.0003963600000000, 0.0003162700000000 ] - [ -0.0000721500000000, -0.0010514100000000, 0.0000644800000000 ] - [ 0.0000055600000000, -0.0007389200000000, -0.0016764500000000 ] - [ -0.0001178300000000, 0.0004670500000000, -0.0000441500000000 ] - [ -0.0000197700000000, 0.0003240500000000, 0.0001339200000000 ] - [ 0.0001420900000000, -0.0010264800000000, 0.0001774100000000 ] - [ 0.0000158500000000, -0.0007835700000000, -0.0005151100000000 ] - [ 0.0000857900000000, 0.0005027100000000, -0.0002398300000000 ] - [ 0.0000506400000000, 0.0003979000000000, -0.0000795700000000 ]- atom: 33 displacement: [ -0.0050093872123782, 0.0000000000000000, 0.0086548275405384 ] forces: - [ 0.0056806900000000, 0.0018022500000000, -0.0015105200000000 ] - [ -0.0012058400000000, 0.0002281300000000, -0.0014222500000000 ] - [ -0.0000492200000000, 0.0004805700000000, -0.0001780400000000 ] - [ -0.0000709900000000, 0.0005145600000000, -0.0001729200000000 ] - [ -0.0079778600000000, -0.0034734800000000, 0.0187036300000000 ] - [ -0.0002940800000000, -0.0004346100000000, -0.0000797100000000 ] - [ -0.0000501900000000, -0.0001927400000000, -0.0002056900000000 ] - [ -0.0000519500000000, -0.0001772600000000, -0.0002170700000000 ] - [ 0.0002932400000000, 0.0016246200000000, 0.0007366400000000 ] - [ 0.0000871200000000, -0.0004106800000000, 0.0003846200000000 ] - [ -0.0000836200000000, -0.0001775000000000, 0.0007614700000000 ] - [ 0.0001074500000000, -0.0002569700000000, 0.0002446900000000 ] - [ 0.0002147400000000, 0.0005040500000000, -0.0000471700000000 ] - [ -0.0000704600000000, 0.0004385300000000, 0.0000118300000000 ] - [ 0.0006261800000000, 0.0003792700000000, -0.0001810600000000 ] - [ -0.0004571100000000, 0.0005207400000000, -0.0002062300000000 ] - [ 0.0093698100000000, -0.0139658600000000, 0.0515432000000000 ] - [ -0.0005226900000000, -0.0003613700000000, 0.0010201600000000 ] - [ -0.0001182700000000, -0.0007559800000000, 0.0005197200000000 ] - [ -0.0001730800000000, -0.0007104600000000, 0.0006339500000000 ] - [ -0.0063284000000000, 0.0001111100000000, 0.0067359600000000 ] - [ 0.0015907600000000, 0.0006142600000000, 0.0010620700000000 ] - [ -0.0002731100000000, 0.0002902300000000, 0.0007485600000000 ] - [ -0.0001696000000000, 0.0003290000000000, 0.0006941500000000 ] - [ -0.0000681300000000, -0.0001130000000000, -0.0009253400000000 ] - [ 0.0005206700000000, 0.0003320500000000, -0.0009719000000000 ] - [ 0.0001539200000000, 0.0006801400000000, -0.0009210900000000 ] - [ 0.0003093300000000, 0.0003223700000000, -0.0008782400000000 ] - [ 0.0000881700000000, -0.0003813700000000, -0.0007436900000000 ] - [ 0.0002056300000000, -0.0008767300000000, -0.0001708700000000 ] - [ -0.0008485900000000, -0.0022888400000000, 0.0006410200000000 ] - [ 0.0002494400000000, -0.0004568900000000, -0.0002618900000000 ] - [ -0.0306227900000000, 0.0883981700000000, -0.2607564700000000 ] - [ -0.0007454400000000, 0.0006671900000000, -0.0011584800000000 ] - [ -0.0000222500000000, 0.0000377700000000, -0.0001396700000000 ] - [ -0.0000436500000000, 0.0000594600000000, -0.0000918000000000 ] - [ -0.0000111100000000, 0.0001374100000000, -0.0005947100000000 ] - [ 0.0001445300000000, 0.0003369500000000, 0.0002770400000000 ] - [ -0.0003702800000000, -0.0013468500000000, -0.0008002000000000 ] - [ 0.0000180100000000, 0.0002122800000000, 0.0002034900000000 ] - [ 0.0000256600000000, -0.0009322400000000, 0.0005284100000000 ] - [ 0.0004231900000000, -0.0005778600000000, 0.0006211600000000 ] - [ -0.0002982300000000, 0.0000466200000000, 0.0001705000000000 ] - [ 0.0002715600000000, -0.0003438700000000, 0.0004208100000000 ] - [ -0.0013464100000000, 0.0006293000000000, 0.0042937000000000 ] - [ 0.0025561900000000, 0.0006030500000000, 0.0027357900000000 ] - [ -0.0001066000000000, -0.0004651600000000, -0.0002096800000000 ] - [ -0.0000176000000000, -0.0004359300000000, -0.0001939600000000 ] - [ -0.0011976500000000, -0.0008379100000000, 0.0015515100000000 ] - [ 0.0013833200000000, -0.0010499500000000, 0.0006782100000000 ] - [ -0.0000513400000000, -0.0008011800000000, -0.0000920400000000 ] - [ 0.0000400200000000, -0.0007692100000000, -0.0001083200000000 ] - [ -0.0008433600000000, -0.0025005200000000, 0.0002473000000000 ] - [ 0.0007777000000000, -0.0009825600000000, 0.0004438200000000 ] - [ -0.0000516200000000, -0.0003787900000000, 0.0001206000000000 ] - [ 0.0001514500000000, -0.0005561600000000, 0.0001862700000000 ] - [ -0.0001042900000000, 0.0002749900000000, 0.0000636200000000 ] - [ -0.0000587500000000, 0.0000895800000000, 0.0002740100000000 ] - [ -0.0003333700000000, -0.0070014900000000, 0.0026357300000000 ] - [ -0.0000898600000000, 0.0003583100000000, 0.0003276700000000 ] - [ 0.0119479700000000, -0.0080973000000000, -0.0069171500000000 ] - [ -0.0003637400000000, 0.0003111000000000, -0.0004601200000000 ] - [ 0.0000302100000000, -0.0001106700000000, -0.0003122000000000 ] - [ -0.0000128700000000, 0.0000418100000000, -0.0001985800000000 ] - [ -0.0031927600000000, 0.0012082200000000, 0.0023022100000000 ] - [ 0.0043804500000000, -0.0000362900000000, 0.0051865500000000 ] - [ -0.0003252400000000, 0.0003023500000000, 0.0004222200000000 ] - [ -0.0001936800000000, 0.0002415600000000, 0.0004276900000000 ] - [ -0.0004228300000000, -0.0002145000000000, -0.0005346100000000 ] - [ 0.0010044300000000, -0.0000637400000000, -0.0001847200000000 ] - [ 0.0001224700000000, 0.0004728700000000, -0.0004356200000000 ] - [ 0.0007343800000000, 0.0007230800000000, -0.0006249900000000 ] - [ 0.0001645800000000, -0.0001920700000000, -0.0004747900000000 ] - [ 0.0002736000000000, -0.0005819000000000, -0.0001910700000000 ] - [ 0.0015607800000000, -0.0021542300000000, -0.0001706200000000 ] - [ 0.0000587100000000, -0.0005475700000000, -0.0003293600000000 ] - [ 0.0060775500000000, -0.0013009000000000, -0.0128263400000000 ] - [ -0.0024891700000000, -0.0004949400000000, -0.0003571300000000 ] - [ -0.0004062200000000, -0.0007211500000000, 0.0003529500000000 ] - [ -0.0004078500000000, -0.0006837900000000, 0.0003726400000000 ] - [ 0.0138164500000000, -0.0596615900000000, 0.1996266300000000 ] - [ 0.0030364300000000, 0.0000641600000000, 0.0009421300000000 ] - [ 0.0008783900000000, 0.0005524500000000, -0.0000749000000000 ] - [ 0.0009444900000000, 0.0003840000000000, -0.0002145200000000 ] - [ -0.0003962200000000, -0.0003004200000000, 0.0007661100000000 ] - [ -0.0006997800000000, 0.0002324000000000, -0.0003585200000000 ] - [ -0.0007149800000000, 0.0067783300000000, 0.0000585600000000 ] - [ -0.0005208400000000, -0.0001053300000000, -0.0000973600000000 ] - [ -0.0003820700000000, 0.0026394000000000, 0.0003283200000000 ] - [ -0.0022471700000000, 0.0011752400000000, 0.0000085400000000 ] - [ -0.0005565900000000, -0.0000840200000000, 0.0005092500000000 ] - [ -0.0016237100000000, 0.0003269600000000, 0.0001734100000000 ] - [ 0.0062560500000000, 0.0000160600000000, -0.0086808100000000 ] - [ -0.0064155000000000, 0.0011594000000000, -0.0042208500000000 ] - [ 0.0010137700000000, 0.0007459100000000, -0.0002877800000000 ] - [ 0.0007568000000000, 0.0007123200000000, -0.0002708800000000 ] - [ 0.0008871400000000, -0.0008987300000000, 0.0009388800000000 ] - [ -0.0009531500000000, -0.0011626900000000, 0.0016606800000000 ] - [ 0.0002217300000000, 0.0005812600000000, -0.0000339700000000 ] - [ -0.0000893500000000, 0.0005573900000000, 0.0000266900000000 ] - [ -0.0000631700000000, 0.0004817000000000, 0.0002284900000000 ] - [ -0.0000509300000000, 0.0004776600000000, 0.0001929000000000 ] - [ -0.0024560200000000, 0.0016306100000000, 0.0016040100000000 ] - [ 0.0019622700000000, 0.0011063300000000, 0.0011755700000000 ] - [ 0.0001496400000000, -0.0008694900000000, -0.0008196200000000 ] - [ -0.0007627900000000, 0.0011810300000000, -0.0018700600000000 ] - [ -0.0000639600000000, 0.0000984000000000, -0.0001157500000000 ] - [ -0.0000756300000000, -0.0001690200000000, 0.0000740200000000 ] - [ -0.0010099500000000, -0.0025190700000000, -0.0018353800000000 ] - [ 0.0003364100000000, -0.0003636600000000, -0.0010845200000000 ] - [ 0.0000329500000000, 0.0001245100000000, -0.0001793600000000 ] - [ 0.0000875400000000, -0.0000029400000000, -0.0001991200000000 ]- atom: 33 displacement: [ 0.0050093872123782, 0.0000000000000000, -0.0086548275405384 ] forces: - [ -0.0058135500000000, -0.0011079500000000, 0.0011021600000000 ] - [ 0.0010635600000000, 0.0004915800000000, 0.0009987800000000 ] - [ -0.0000626000000000, 0.0002265300000000, -0.0002086300000000 ] - [ -0.0000409700000000, 0.0001923300000000, -0.0002136800000000 ] - [ 0.0075092500000000, 0.0023939600000000, -0.0176764800000000 ] - [ 0.0001867300000000, -0.0002697100000000, -0.0003018600000000 ] - [ -0.0000597100000000, -0.0005100200000000, -0.0001847500000000 ] - [ -0.0000579000000000, -0.0005261700000000, -0.0001735200000000 ] - [ -0.0001813700000000, -0.0022890900000000, -0.0003384900000000 ] - [ 0.0000235600000000, -0.0002951100000000, 0.0000031500000000 ] - [ 0.0001949600000000, -0.0005281500000000, -0.0003712200000000 ] - [ 0.0000039500000000, -0.0004472900000000, 0.0001427900000000 ] - [ -0.0001046700000000, 0.0002012400000000, 0.0004372100000000 ] - [ 0.0001806600000000, 0.0002676400000000, 0.0003770000000000 ] - [ -0.0005136100000000, 0.0003313700000000, 0.0005709700000000 ] - [ 0.0005651400000000, 0.0001868600000000, 0.0005948800000000 ] - [ -0.0098541200000000, 0.0131579500000000, -0.0517699100000000 ] - [ 0.0001693100000000, -0.0006868100000000, 0.0002761500000000 ] - [ -0.0002493200000000, -0.0002949900000000, 0.0007760300000000 ] - [ -0.0001943300000000, -0.0003402900000000, 0.0006623900000000 ] - [ 0.0059076000000000, 0.0009328300000000, -0.0053903800000000 ] - [ -0.0019448700000000, 0.0004390400000000, 0.0002337200000000 ] - [ -0.0000947100000000, 0.0007567400000000, 0.0005480500000000 ] - [ -0.0001987900000000, 0.0007181000000000, 0.0006027700000000 ] - [ 0.0004221200000000, 0.0011563400000000, -0.0003615300000000 ] - [ -0.0001475400000000, 0.0007127700000000, -0.0003283100000000 ] - [ 0.0002116000000000, 0.0003699800000000, -0.0003722100000000 ] - [ 0.0000589200000000, 0.0007260700000000, -0.0004179600000000 ] - [ 0.0002817600000000, -0.0006651100000000, -0.0005573700000000 ] - [ 0.0001611900000000, -0.0001706200000000, -0.0011265200000000 ] - [ 0.0012099900000000, 0.0012261700000000, -0.0019297200000000 ] - [ 0.0001196000000000, -0.0005944600000000, -0.0010357700000000 ] - [ 0.0344229900000000, -0.0903220200000000, 0.2642945600000000 ] - [ 0.0006534600000000, -0.0001572100000000, 0.0008281800000000 ] - [ -0.0000715100000000, 0.0004669500000000, -0.0001802300000000 ] - [ -0.0000501400000000, 0.0004457000000000, -0.0002291300000000 ] - [ 0.0001046700000000, 0.0003649100000000, 0.0009028700000000 ] - [ -0.0000536800000000, 0.0001677100000000, 0.0000409800000000 ] - [ 0.0004604400000000, 0.0018434400000000, 0.0011107600000000 ] - [ 0.0000743100000000, 0.0002932100000000, 0.0001146600000000 ] - [ 0.0000673400000000, 0.0004254200000000, -0.0002002500000000 ] - [ -0.0003234500000000, 0.0000642200000000, -0.0002909900000000 ] - [ 0.0003923600000000, -0.0005578900000000, 0.0001568900000000 ] - [ -0.0001756700000000, -0.0001652500000000, -0.0000941600000000 ] - [ 0.0012564200000000, -0.0011339100000000, -0.0045943200000000 ] - [ -0.0026333800000000, -0.0011021100000000, -0.0030246700000000 ] - [ 0.0000126100000000, -0.0000440400000000, -0.0001126200000000 ] - [ -0.0000763600000000, -0.0000731500000000, -0.0001277100000000 ] - [ 0.0011927200000000, 0.0000658200000000, -0.0018823700000000 ] - [ -0.0013702500000000, 0.0002906900000000, -0.0010127500000000 ] - [ 0.0000535400000000, 0.0000429400000000, -0.0002475500000000 ] - [ -0.0000377500000000, 0.0000106000000000, -0.0002309200000000 ] - [ 0.0008376100000000, 0.0017538200000000, 0.0000997800000000 ] - [ -0.0007660800000000, 0.0002093100000000, -0.0000987900000000 ] - [ 0.0000504900000000, -0.0003783200000000, 0.0002188300000000 ] - [ -0.0001511200000000, -0.0002002600000000, 0.0001518400000000 ] - [ 0.0001010800000000, 0.0004766000000000, 0.0002744700000000 ] - [ 0.0000558100000000, 0.0006631800000000, 0.0000654300000000 ] - [ 0.0003273300000000, 0.0076988600000000, -0.0022795700000000 ] - [ 0.0000860700000000, 0.0003935100000000, 0.0000094700000000 ] - [ -0.0119784300000000, 0.0087129800000000, 0.0068336400000000 ] - [ 0.0003649100000000, 0.0004464300000000, 0.0001210300000000 ] - [ -0.0000298600000000, 0.0008608900000000, -0.0000257200000000 ] - [ 0.0000136500000000, 0.0007097400000000, -0.0001387300000000 ] - [ 0.0024990300000000, -0.0002249400000000, -0.0015152700000000 ] - [ -0.0050124000000000, 0.0010170500000000, -0.0043551700000000 ] - [ -0.0003443000000000, 0.0006759600000000, 0.0003639700000000 ] - [ -0.0004752100000000, 0.0007360800000000, 0.0003582100000000 ] - [ 0.0010892000000000, 0.0011949800000000, -0.0002476600000000 ] - [ -0.0003248600000000, 0.0010330300000000, -0.0005955700000000 ] - [ 0.0005466400000000, 0.0005045500000000, -0.0003472900000000 ] - [ -0.0000631300000000, 0.0002581700000000, -0.0001579800000000 ] - [ 0.0005051600000000, -0.0007869600000000, -0.0003142300000000 ] - [ 0.0003952100000000, -0.0003971700000000, -0.0005962700000000 ] - [ -0.0008817400000000, 0.0011615200000000, -0.0006150600000000 ] - [ 0.0006101200000000, -0.0004343900000000, -0.0004576000000000 ] - [ -0.0065649600000000, 0.0002528500000000, 0.0139107200000000 ] - [ 0.0018201400000000, -0.0004816200000000, 0.0011452500000000 ] - [ -0.0002650500000000, -0.0002609100000000, 0.0004324300000000 ] - [ -0.0002624400000000, -0.0002976900000000, 0.0004130900000000 ] - [ -0.0155309800000000, 0.0622185200000000, -0.2045331000000000 ] - [ -0.0012441800000000, -0.0003273400000000, -0.0013475900000000 ] - [ 0.0009194000000000, -0.0008037700000000, -0.0003453600000000 ] - [ 0.0008538300000000, -0.0006369300000000, -0.0002061500000000 ] - [ -0.0014004500000000, 0.0000455700000000, -0.0003323200000000 ] - [ -0.0010965400000000, -0.0004859000000000, 0.0007833200000000 ] - [ -0.0010829100000000, -0.0069939300000000, 0.0003686500000000 ] - [ -0.0012759300000000, -0.0001503100000000, 0.0005243100000000 ] - [ -0.0014041700000000, -0.0023871800000000, 0.0000725400000000 ] - [ 0.0004297100000000, -0.0008949000000000, 0.0004071400000000 ] - [ -0.0012423800000000, 0.0003456200000000, -0.0000968500000000 ] - [ -0.0001813000000000, -0.0000680200000000, 0.0002417600000000 ] - [ -0.0044316900000000, 0.0002589300000000, 0.0082308800000000 ] - [ 0.0081532600000000, -0.0008999600000000, 0.0037708200000000 ] - [ 0.0007850000000000, -0.0004818400000000, -0.0001297300000000 ] - [ 0.0010406600000000, -0.0004475300000000, -0.0001486800000000 ] - [ -0.0007667300000000, 0.0013827600000000, -0.0011320100000000 ] - [ 0.0010759000000000, 0.0016520600000000, -0.0018527000000000 ] - [ -0.0001024000000000, -0.0000859100000000, -0.0001795200000000 ] - [ 0.0002072200000000, -0.0000619700000000, -0.0002403100000000 ] - [ -0.0000548900000000, 0.0000134900000000, -0.0000127100000000 ] - [ -0.0000682000000000, 0.0000180900000000, 0.0000234900000000 ] - [ 0.0023426400000000, -0.0011539200000000, -0.0013582900000000 ] - [ -0.0020776000000000, -0.0006159400000000, -0.0009363500000000 ] - [ -0.0002722100000000, 0.0003678700000000, 0.0010247500000000 ] - [ 0.0006537400000000, -0.0016880200000000, 0.0020731900000000 ] - [ -0.0000550400000000, -0.0005880600000000, 0.0003291400000000 ] - [ -0.0000426800000000, -0.0003213900000000, 0.0001402000000000 ] - [ 0.0011400000000000, 0.0020338600000000, 0.0016117000000000 ] - [ -0.0002215700000000, -0.0001270500000000, 0.0008602700000000 ] - [ 0.0000867200000000, -0.0006144100000000, -0.0000368700000000 ] - [ 0.0000303700000000, -0.0004875000000000, -0.0000158800000000 ]- atom: 49 displacement: [ 0.0099999647318853, 0.0000000000000000, 0.0000265586341840 ] forces: - [ 0.0007889600000000, 0.0003798500000000, -0.0015764800000000 ] - [ -0.0003594700000000, 0.0003700000000000, 0.0000250900000000 ] - [ -0.0000371100000000, 0.0003047900000000, -0.0002059800000000 ] - [ -0.0000751300000000, 0.0003388100000000, -0.0001932300000000 ] - [ -0.0025681700000000, -0.0007110600000000, 0.0010209700000000 ] - [ -0.0024714700000000, -0.0003926100000000, -0.0029569800000000 ] - [ -0.0000532300000000, -0.0003780600000000, -0.0001844600000000 ] - [ -0.0000590000000000, -0.0003600300000000, -0.0002021500000000 ] - [ 0.0000752300000000, -0.0003564300000000, 0.0003169300000000 ] - [ 0.0000653500000000, -0.0004157700000000, 0.0000762100000000 ] - [ -0.0000074100000000, -0.0003228800000000, 0.0006512900000000 ] - [ 0.0001230900000000, -0.0003770000000000, -0.0002888800000000 ] - [ 0.0002203200000000, 0.0003430100000000, 0.0002469200000000 ] - [ -0.0000901800000000, 0.0003554200000000, 0.0001962500000000 ] - [ 0.0019464400000000, 0.0003434700000000, 0.0001607400000000 ] - [ -0.0009610100000000, 0.0002972100000000, 0.0001303400000000 ] - [ -0.0001589600000000, -0.0009802400000000, -0.0004881400000000 ] - [ -0.0001527300000000, -0.0001254300000000, 0.0017006700000000 ] - [ -0.0001550500000000, -0.0005200600000000, 0.0005647800000000 ] - [ -0.0002159000000000, -0.0004769600000000, 0.0007495100000000 ] - [ -0.0074361600000000, 0.0259346100000000, -0.0121118800000000 ] - [ 0.0016836000000000, 0.0006043300000000, 0.0002176600000000 ] - [ -0.0002733100000000, 0.0005199400000000, 0.0006708900000000 ] - [ -0.0000885700000000, 0.0005698000000000, 0.0006134800000000 ] - [ 0.0000292000000000, 0.0007711100000000, -0.0005348800000000 ] - [ 0.0002702200000000, 0.0005701900000000, -0.0007703400000000 ] - [ 0.0000239400000000, 0.0006117700000000, -0.0009139100000000 ] - [ 0.0003796000000000, 0.0003540900000000, -0.0005808200000000 ] - [ 0.0002270900000000, -0.0003058100000000, -0.0007451500000000 ] - [ 0.0002145300000000, -0.0007544700000000, -0.0004729700000000 ] - [ 0.0011639400000000, -0.0029155800000000, -0.0015181000000000 ] - [ 0.0009033000000000, 0.0004846700000000, -0.0009837800000000 ] - [ 0.0002224300000000, 0.0005284500000000, -0.0013769000000000 ] - [ 0.0001579400000000, -0.0001281200000000, 0.0015527900000000 ] - [ -0.0000440200000000, 0.0002715300000000, -0.0002181400000000 ] - [ -0.0000585500000000, 0.0002906700000000, -0.0001214200000000 ] - [ 0.0001076000000000, 0.0004038400000000, 0.0001367500000000 ] - [ 0.0000954100000000, 0.0002248600000000, 0.0003628700000000 ] - [ -0.0002398200000000, -0.0006841800000000, -0.0009783800000000 ] - [ 0.0005880800000000, 0.0017088800000000, 0.0013638300000000 ] - [ -0.0001841300000000, -0.0001070700000000, -0.0000919900000000 ] - [ 0.0001787300000000, -0.0002224600000000, 0.0001713100000000 ] - [ -0.0011605700000000, 0.0004968400000000, -0.0009060900000000 ] - [ 0.0008085700000000, -0.0006003000000000, 0.0005007700000000 ] - [ -0.0117791400000000, 0.0179640900000000, 0.0069266700000000 ] - [ 0.0011879600000000, -0.0002259200000000, 0.0001324500000000 ] - [ -0.0001273900000000, -0.0002612800000000, -0.0001736300000000 ] - [ 0.0000341000000000, -0.0002042300000000, -0.0001295600000000 ] - [ -0.0710324200000000, -0.0143325200000000, -0.0003977900000000 ] - [ 0.0012902800000000, -0.0003134500000000, -0.0001855000000000 ] - [ -0.0000664200000000, -0.0003224500000000, -0.0001832300000000 ] - [ 0.0000708100000000, -0.0003516700000000, -0.0001698600000000 ] - [ -0.0002665700000000, 0.0004979400000000, 0.0004597200000000 ] - [ 0.0002211700000000, -0.0003975000000000, 0.0000731400000000 ] - [ -0.0002656500000000, -0.0001544700000000, -0.0000907100000000 ] - [ 0.0002208600000000, -0.0003781900000000, 0.0003008500000000 ] - [ 0.0000403100000000, 0.0005704000000000, 0.0001436800000000 ] - [ 0.0000146100000000, 0.0002059200000000, 0.0002366300000000 ] - [ 0.0022001300000000, -0.0023752200000000, -0.0016110500000000 ] - [ 0.0031300500000000, 0.0040560900000000, 0.0024527300000000 ] - [ 0.0000791800000000, 0.0003466300000000, -0.0006251100000000 ] - [ 0.0000540300000000, 0.0003798500000000, 0.0002604500000000 ] - [ 0.0000113500000000, 0.0003137000000000, -0.0002651400000000 ] - [ -0.0000155000000000, 0.0005463600000000, -0.0000546300000000 ] - [ 0.0023033700000000, -0.0398160500000000, 0.0066495700000000 ] - [ 0.0019745500000000, 0.0003536200000000, 0.0005883000000000 ] - [ -0.0004810500000000, 0.0005894000000000, 0.0003770500000000 ] - [ -0.0002082800000000, 0.0004385300000000, 0.0004008700000000 ] - [ 0.0003439200000000, 0.0006857800000000, -0.0003753800000000 ] - [ 0.0005120500000000, 0.0004694900000000, -0.0004723000000000 ] - [ -0.0004581700000000, 0.0000170900000000, -0.0002920600000000 ] - [ 0.0010498500000000, 0.0009955500000000, -0.0006136400000000 ] - [ 0.0004646500000000, -0.0004100800000000, -0.0004022900000000 ] - [ 0.0002868800000000, -0.0007435800000000, -0.0002224500000000 ] - [ 0.0016706300000000, -0.0014133900000000, -0.0003212900000000 ] - [ 0.0000594700000000, 0.0011523100000000, 0.0001039100000000 ] - [ -0.0002853300000000, -0.0006382400000000, -0.0002288800000000 ] - [ 0.0001059800000000, -0.0003826900000000, 0.0011727000000000 ] - [ -0.0003527700000000, -0.0004930500000000, 0.0003739300000000 ] - [ -0.0003102100000000, -0.0004304900000000, 0.0004124900000000 ] - [ 0.0005664000000000, -0.0001879900000000, 0.0019283600000000 ] - [ 0.0002521700000000, 0.0000020700000000, -0.0024820300000000 ] - [ 0.0008844700000000, -0.0000852000000000, -0.0000922700000000 ] - [ 0.0009188700000000, -0.0003272800000000, -0.0003345800000000 ] - [ -0.0011321500000000, -0.0004732200000000, 0.0002893600000000 ] - [ -0.0009894800000000, 0.0002239400000000, -0.0001573100000000 ] - [ -0.0024611900000000, 0.0041470700000000, 0.0019744300000000 ] - [ -0.0019665300000000, -0.0057650900000000, -0.0002571900000000 ] - [ -0.0006337700000000, -0.0007719700000000, 0.0004313000000000 ] - [ -0.0012567300000000, 0.0001703200000000, 0.0002846400000000 ] - [ 0.0004642800000000, 0.0001178800000000, 0.0012560300000000 ] - [ -0.0021151600000000, 0.0001609100000000, -0.0003693200000000 ] - [ 0.0824641900000000, 0.0102957500000000, -0.0006616500000000 ] - [ -0.0029550800000000, 0.0001288300000000, -0.0000802400000000 ] - [ 0.0011513500000000, 0.0000515500000000, -0.0001977900000000 ] - [ 0.0006546700000000, 0.0000859800000000, -0.0002211200000000 ] - [ 0.0009942700000000, 0.0000154800000000, -0.0002844200000000 ] - [ -0.0002125300000000, 0.0002687200000000, -0.0002444500000000 ] - [ 0.0003667000000000, 0.0002042700000000, -0.0001487200000000 ] - [ -0.0002182600000000, 0.0002290000000000, -0.0000710000000000 ] - [ -0.0001135300000000, 0.0002080500000000, 0.0000818300000000 ] - [ -0.0000068200000000, 0.0002042100000000, 0.0000991900000000 ] - [ -0.0006633200000000, 0.0003231900000000, -0.0000325600000000 ] - [ 0.0013115500000000, 0.0006275300000000, 0.0002856200000000 ] - [ -0.0007110600000000, -0.0008845200000000, -0.0001570100000000 ] - [ -0.0002586700000000, 0.0007269200000000, 0.0011250800000000 ] - [ -0.0001002300000000, 0.0000530100000000, -0.0001025200000000 ] - [ -0.0000707500000000, -0.0005830900000000, 0.0002939800000000 ] - [ -0.0001101600000000, -0.0008764100000000, 0.0009597200000000 ] - [ 0.0007248500000000, 0.0003716400000000, -0.0001870700000000 ] - [ 0.0000717000000000, -0.0002290800000000, -0.0000635300000000 ] - [ 0.0000490500000000, -0.0003144000000000, -0.0001244200000000 ]- atom: 49 displacement: [ -0.0099999647318853, 0.0000000000000000, -0.0000265586341840 ] forces: - [ -0.0009112000000000, 0.0003246600000000, 0.0012175600000000 ] - [ 0.0002480800000000, 0.0003313100000000, -0.0004143100000000 ] - [ -0.0000754500000000, 0.0004046800000000, -0.0001812300000000 ] - [ -0.0000370900000000, 0.0003699700000000, -0.0001940300000000 ] - [ 0.0024770300000000, -0.0000244000000000, -0.0014074000000000 ] - [ 0.0023542400000000, -0.0003342100000000, 0.0025618200000000 ] - [ -0.0000580000000000, -0.0003203200000000, -0.0002081700000000 ] - [ -0.0000515200000000, -0.0003399800000000, -0.0001900100000000 ] - [ 0.0000359300000000, -0.0003493300000000, 0.0000705400000000 ] - [ 0.0000466900000000, -0.0002892000000000, 0.0003122200000000 ] - [ 0.0001195800000000, -0.0003803200000000, -0.0002639700000000 ] - [ -0.0000122700000000, -0.0003257700000000, 0.0006757600000000 ] - [ -0.0001109100000000, 0.0003666300000000, 0.0001430500000000 ] - [ 0.0002014600000000, 0.0003489100000000, 0.0001955800000000 ] - [ -0.0018211200000000, 0.0004869200000000, 0.0002399600000000 ] - [ 0.0010707400000000, 0.0004058900000000, 0.0002616800000000 ] - [ -0.0002035800000000, -0.0000617300000000, 0.0017855500000000 ] - [ -0.0002177000000000, -0.0009152200000000, -0.0004000200000000 ] - [ -0.0002108400000000, -0.0005322300000000, 0.0007303400000000 ] - [ -0.0001502000000000, -0.0005753200000000, 0.0005459600000000 ] - [ 0.0069617800000000, -0.0247598600000000, 0.0132210400000000 ] - [ -0.0020463800000000, 0.0004529400000000, 0.0010755300000000 ] - [ -0.0000929800000000, 0.0005251800000000, 0.0006251900000000 ] - [ -0.0002784300000000, 0.0004755100000000, 0.0006830900000000 ] - [ 0.0003394400000000, 0.0002717800000000, -0.0007653000000000 ] - [ 0.0000955800000000, 0.0004761800000000, -0.0005253800000000 ] - [ 0.0003409300000000, 0.0004359300000000, -0.0003762200000000 ] - [ -0.0000137100000000, 0.0006937000000000, -0.0007122700000000 ] - [ 0.0001370100000000, -0.0007491800000000, -0.0005484000000000 ] - [ 0.0001522800000000, -0.0002970400000000, -0.0008225600000000 ] - [ -0.0007899900000000, 0.0018527300000000, 0.0002183600000000 ] - [ -0.0005376500000000, -0.0015368400000000, -0.0003118300000000 ] - [ -0.0003201700000000, -0.0000159600000000, 0.0010605800000000 ] - [ -0.0002504700000000, 0.0006399500000000, -0.0018699100000000 ] - [ -0.0000492400000000, 0.0002323100000000, -0.0000994100000000 ] - [ -0.0000347600000000, 0.0002134100000000, -0.0001973400000000 ] - [ -0.0000155200000000, 0.0000998000000000, 0.0001831200000000 ] - [ -0.0000012500000000, 0.0002806500000000, -0.0000431800000000 ] - [ 0.0003312900000000, 0.0011883000000000, 0.0012932400000000 ] - [ -0.0004959200000000, -0.0012102000000000, -0.0010495600000000 ] - [ 0.0002790100000000, -0.0004065000000000, 0.0004140300000000 ] - [ -0.0000865800000000, -0.0002880700000000, 0.0001490300000000 ] - [ 0.0012527400000000, -0.0010171900000000, 0.0012383600000000 ] - [ -0.0007125900000000, 0.0000873200000000, -0.0001775500000000 ] - [ 0.0115754600000000, -0.0184649100000000, -0.0071586300000000 ] - [ -0.0012825100000000, -0.0002733500000000, -0.0004542900000000 ] - [ 0.0000330300000000, -0.0002510800000000, -0.0001496100000000 ] - [ -0.0001286100000000, -0.0003076100000000, -0.0001930000000000 ] - [ 0.0715567600000000, 0.0147174500000000, -0.0000231700000000 ] - [ -0.0012879400000000, -0.0004264300000000, -0.0001582500000000 ] - [ 0.0000693100000000, -0.0004447900000000, -0.0001558000000000 ] - [ -0.0000682500000000, -0.0004141700000000, -0.0001692100000000 ] - [ 0.0002673400000000, -0.0012732600000000, -0.0001301400000000 ] - [ -0.0002238100000000, -0.0003636800000000, 0.0002625200000000 ] - [ 0.0002654800000000, -0.0006145800000000, 0.0004289900000000 ] - [ -0.0002231800000000, -0.0003880300000000, 0.0000358800000000 ] - [ -0.0000444300000000, 0.0001799700000000, 0.0001962700000000 ] - [ -0.0000173100000000, 0.0005459800000000, 0.0001029000000000 ] - [ -0.0021706400000000, 0.0031199200000000, 0.0019202500000000 ] - [ -0.0031770700000000, -0.0033195000000000, -0.0021509700000000 ] - [ -0.0000783200000000, 0.0004174400000000, 0.0002904800000000 ] - [ -0.0000538300000000, 0.0003851400000000, -0.0005960200000000 ] - [ -0.0000104100000000, 0.0004385000000000, -0.0000711700000000 ] - [ 0.0000171100000000, 0.0002056600000000, -0.0002817700000000 ] - [ -0.0031014500000000, 0.0413048800000000, -0.0059728500000000 ] - [ -0.0026551100000000, 0.0006374400000000, 0.0001927500000000 ] - [ -0.0001868400000000, 0.0003860700000000, 0.0004078000000000 ] - [ -0.0004595300000000, 0.0005369200000000, 0.0003837600000000 ] - [ 0.0003222900000000, 0.0002874100000000, -0.0004108200000000 ] - [ 0.0001560300000000, 0.0005074600000000, -0.0003128900000000 ] - [ 0.0011267400000000, 0.0009575100000000, -0.0004887500000000 ] - [ -0.0003833900000000, -0.0000210200000000, -0.0001682400000000 ] - [ 0.0002023000000000, -0.0005720500000000, -0.0003820100000000 ] - [ 0.0003854900000000, -0.0002401400000000, -0.0005621900000000 ] - [ -0.0009975200000000, 0.0004302700000000, -0.0004633200000000 ] - [ 0.0006096500000000, -0.0021342900000000, -0.0008901200000000 ] - [ -0.0003805000000000, -0.0003348900000000, 0.0010178500000000 ] - [ -0.0007774800000000, -0.0005908500000000, -0.0003918000000000 ] - [ -0.0003179800000000, -0.0004898600000000, 0.0004108200000000 ] - [ -0.0003597800000000, -0.0005523800000000, 0.0003724900000000 ] - [ 0.0012328100000000, -0.0000748400000000, -0.0023555800000000 ] - [ 0.0015548800000000, -0.0002676800000000, 0.0020565500000000 ] - [ 0.0009137400000000, -0.0001601300000000, -0.0003285700000000 ] - [ 0.0008802300000000, 0.0000814600000000, -0.0000865300000000 ] - [ -0.0006627200000000, 0.0002303600000000, 0.0001263300000000 ] - [ -0.0008150600000000, -0.0004685300000000, 0.0005744700000000 ] - [ 0.0006569100000000, -0.0043818600000000, -0.0015502500000000 ] - [ 0.0001600200000000, 0.0055284300000000, 0.0006749600000000 ] - [ -0.0011688900000000, 0.0010471200000000, -0.0000099400000000 ] - [ -0.0005412700000000, 0.0000894600000000, 0.0001338800000000 ] - [ -0.0022686800000000, 0.0001514400000000, -0.0008513800000000 ] - [ 0.0003162100000000, 0.0001041500000000, 0.0007812800000000 ] - [ -0.0808395700000000, -0.0118439800000000, 0.0004597600000000 ] - [ 0.0047602300000000, 0.0000959000000000, -0.0003299700000000 ] - [ 0.0006485000000000, 0.0002166500000000, -0.0002189700000000 ] - [ 0.0011439200000000, 0.0001811300000000, -0.0001971800000000 ] - [ -0.0008812500000000, 0.0004873500000000, 0.0000583800000000 ] - [ 0.0003317000000000, 0.0002235600000000, 0.0000300100000000 ] - [ -0.0002482600000000, 0.0002921400000000, -0.0000659000000000 ] - [ 0.0003364900000000, 0.0002676000000000, -0.0001443200000000 ] - [ -0.0000047700000000, 0.0002887900000000, 0.0001331300000000 ] - [ -0.0001118200000000, 0.0002927400000000, 0.0001154000000000 ] - [ 0.0005450800000000, 0.0001617000000000, 0.0002481600000000 ] - [ -0.0014310400000000, -0.0001499600000000, -0.0000721500000000 ] - [ 0.0006059100000000, 0.0004000000000000, 0.0003766000000000 ] - [ 0.0001321600000000, -0.0012147100000000, -0.0009067000000000 ] - [ -0.0000190400000000, -0.0005408300000000, 0.0003169800000000 ] - [ -0.0000470100000000, 0.0000950100000000, -0.0000791700000000 ] - [ 0.0001508100000000, 0.0003706100000000, -0.0011241200000000 ] - [ -0.0005054400000000, -0.0008869500000000, 0.0000454400000000 ] - [ 0.0000462800000000, -0.0002594400000000, -0.0001514800000000 ] - [ 0.0000695200000000, -0.0001736300000000, -0.0000904100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014421800000000, 0.0008183100000000, -0.0057390800000000 ] - [ -0.0001118900000000, 0.0011625400000000, -0.0000505200000000 ] - [ -0.0000336600000000, -0.0009884500000000, -0.0002739100000000 ] - [ -0.0000192300000000, -0.0004349000000000, -0.0002952100000000 ] - [ -0.0038390300000000, 0.0047636800000000, 0.0003221000000000 ] - [ 0.0026128200000000, 0.0053978100000000, 0.0023082100000000 ] - [ -0.0000562100000000, -0.0014671800000000, -0.0001000000000000 ] - [ -0.0001276500000000, -0.0014890300000000, -0.0001082500000000 ] - [ 0.0000978800000000, -0.0007116300000000, 0.0001080100000000 ] - [ 0.0000754600000000, -0.0007255000000000, 0.0000769500000000 ] - [ -0.0003044200000000, -0.0009132100000000, -0.0000405000000000 ] - [ 0.0004827900000000, -0.0009122600000000, 0.0000789100000000 ] - [ -0.0000033200000000, -0.0011286400000000, 0.0003012900000000 ] - [ 0.0000581100000000, -0.0006316800000000, 0.0002675800000000 ] - [ -0.0002715400000000, 0.0191144000000000, 0.0007966900000000 ] - [ -0.0000197200000000, 0.0015952800000000, 0.0005375900000000 ] - [ -0.0011571100000000, -0.0019758000000000, 0.0011732100000000 ] - [ 0.0004736500000000, -0.0019268900000000, -0.0000147400000000 ] - [ -0.0001513800000000, 0.0005624400000000, 0.0007361400000000 ] - [ -0.0003506600000000, 0.0004868400000000, 0.0008568000000000 ] - [ 0.0111027400000000, 0.0198292800000000, -0.0153672000000000 ] - [ -0.0013326600000000, -0.0015911000000000, 0.0009691300000000 ] - [ -0.0001085200000000, 0.0017052000000000, 0.0004834400000000 ] - [ -0.0001042400000000, 0.0015964500000000, 0.0004470500000000 ] - [ -0.0003550800000000, 0.0018548700000000, 0.0002651800000000 ] - [ 0.0001504500000000, 0.0012617000000000, -0.0007731000000000 ] - [ 0.0006326000000000, 0.0006031600000000, -0.0034966400000000 ] - [ 0.0000481000000000, 0.0006556000000000, -0.0005023400000000 ] - [ 0.0007851600000000, 0.0009413600000000, -0.0012276000000000 ] - [ -0.0000819300000000, 0.0005903300000000, -0.0009386900000000 ] - [ -0.0068692100000000, 0.0031006500000000, 0.0034807300000000 ] - [ 0.0022334000000000, -0.0008556700000000, -0.0012756100000000 ] - [ 0.0006573400000000, -0.0011610400000000, -0.0002805500000000 ] - [ -0.0001867300000000, -0.0012942200000000, -0.0010195400000000 ] - [ -0.0002015300000000, 0.0013912400000000, -0.0007389300000000 ] - [ -0.0002164800000000, 0.0014157800000000, -0.0007108600000000 ] - [ 0.0004970600000000, 0.0014114100000000, 0.0004232800000000 ] - [ -0.0001840200000000, 0.0011122500000000, 0.0002349700000000 ] - [ -0.0004552400000000, 0.0002088200000000, 0.0023253000000000 ] - [ 0.0017786700000000, 0.0003947200000000, 0.0018542700000000 ] - [ -0.0000831500000000, 0.0012014100000000, -0.0000280200000000 ] - [ 0.0001087800000000, 0.0005947100000000, -0.0001321800000000 ] - [ 0.0001354700000000, 0.0060770600000000, -0.0082515900000000 ] - [ -0.0000692500000000, -0.0002417200000000, 0.0000746600000000 ] - [ 0.0094643300000000, 0.0314185800000000, 0.0151882300000000 ] - [ -0.0003813200000000, -0.0022511600000000, -0.0002772200000000 ] - [ 0.0001330200000000, 0.0011059600000000, 0.0005021200000000 ] - [ 0.0001543600000000, 0.0008682800000000, 0.0003402100000000 ] - [ -0.0152202000000000, -0.5133280600000000, 0.0368680500000000 ] - [ 0.0000530200000000, -0.0051814600000000, 0.0003192400000000 ] - [ 0.0000597100000000, 0.0021470400000000, -0.0002504100000000 ] - [ 0.0000296200000000, 0.0018300800000000, -0.0002498300000000 ] - [ -0.0002329600000000, 0.0031934700000000, 0.0016743000000000 ] - [ -0.0000021600000000, 0.0004364700000000, 0.0002464500000000 ] - [ -0.0008766200000000, 0.0031839500000000, -0.0012470300000000 ] - [ 0.0000194700000000, 0.0004392300000000, 0.0002025700000000 ] - [ 0.0001974000000000, 0.0026970500000000, -0.0000211700000000 ] - [ -0.0001685600000000, 0.0027792300000000, -0.0000378300000000 ] - [ -0.0027576100000000, -0.0028902400000000, 0.0024415800000000 ] - [ 0.0036933100000000, -0.0021798900000000, 0.0022176700000000 ] - [ 0.0000343900000000, -0.0009445800000000, -0.0002938200000000 ] - [ 0.0000007000000000, -0.0008967200000000, -0.0003972100000000 ] - [ 0.0000590800000000, 0.0024618300000000, -0.0000980900000000 ] - [ -0.0001731000000000, 0.0024674300000000, -0.0000915000000000 ] - [ -0.0172573600000000, 0.0273712800000000, -0.0070277200000000 ] - [ 0.0015234000000000, -0.0017201600000000, 0.0008788900000000 ] - [ -0.0006822800000000, 0.0017743200000000, 0.0004160500000000 ] - [ -0.0007129500000000, 0.0016307500000000, 0.0004005000000000 ] - [ 0.0010234800000000, 0.0018277900000000, -0.0001310300000000 ] - [ 0.0004581700000000, 0.0012278400000000, -0.0003379900000000 ] - [ -0.0013052400000000, 0.0008190600000000, -0.0020638000000000 ] - [ 0.0006660500000000, 0.0006596600000000, -0.0003586300000000 ] - [ 0.0004848200000000, 0.0003776200000000, -0.0005193200000000 ] - [ -0.0006877000000000, 0.0012381300000000, -0.0006771600000000 ] - [ -0.0022458700000000, -0.0007554000000000, 0.0003662200000000 ] - [ 0.0063432100000000, 0.0021938900000000, 0.0027662900000000 ] - [ -0.0012339700000000, -0.0020333700000000, -0.0000205200000000 ] - [ -0.0003169400000000, -0.0018120400000000, 0.0012223000000000 ] - [ 0.0000688400000000, 0.0005829300000000, 0.0004073600000000 ] - [ -0.0001178600000000, 0.0006426200000000, 0.0003360100000000 ] - [ 0.0018580800000000, 0.0020582800000000, 0.0000728100000000 ] - [ 0.0002311100000000, 0.0017154400000000, 0.0005883900000000 ] - [ 0.0007542200000000, -0.0032083500000000, 0.0000928000000000 ] - [ 0.0010806200000000, -0.0032146700000000, -0.0000598500000000 ] - [ -0.0019044100000000, -0.0034911700000000, 0.0006610300000000 ] - [ 0.0003892500000000, -0.0036431000000000, 0.0007250100000000 ] - [ 0.0065513500000000, 0.0020634500000000, -0.0074251100000000 ] - [ -0.0098900600000000, 0.0012931300000000, -0.0024485200000000 ] - [ -0.0009364600000000, -0.0044968000000000, -0.0006173100000000 ] - [ -0.0010148100000000, -0.0015103400000000, 0.0003849300000000 ] - [ 0.0026379500000000, -0.0042577800000000, 0.0088891400000000 ] - [ -0.0010587700000000, -0.0009353400000000, 0.0000945100000000 ] - [ 0.0124531500000000, 0.3955369700000000, -0.0286193700000000 ] - [ 0.0005886200000000, 0.0073951400000000, -0.0014024200000000 ] - [ 0.0008675900000000, -0.0035096000000000, -0.0004850800000000 ] - [ 0.0009367600000000, -0.0030419200000000, -0.0003256700000000 ] - [ 0.0003389300000000, -0.0018725800000000, 0.0025192100000000 ] - [ 0.0000374700000000, 0.0003039800000000, -0.0001852600000000 ] - [ 0.0001067600000000, -0.0011886100000000, -0.0006277600000000 ] - [ 0.0000656700000000, -0.0009216300000000, 0.0000215300000000 ] - [ -0.0000614400000000, -0.0010492800000000, 0.0000840100000000 ] - [ -0.0000673600000000, -0.0011152600000000, 0.0001519200000000 ] - [ -0.0000800500000000, 0.0026356900000000, 0.0000653100000000 ] - [ 0.0002755500000000, 0.0043093900000000, -0.0022030300000000 ] - [ -0.0024606600000000, -0.0018857700000000, -0.0006300800000000 ] - [ 0.0020131600000000, -0.0020320500000000, -0.0013777400000000 ] - [ 0.0005026000000000, -0.0016922000000000, 0.0003842800000000 ] - [ -0.0006790900000000, -0.0017926700000000, 0.0003077600000000 ] - [ -0.0023543500000000, 0.0037505400000000, 0.0009638600000000 ] - [ 0.0019280400000000, 0.0042687000000000, 0.0012566600000000 ] - [ 0.0001031000000000, -0.0016240900000000, -0.0001584200000000 ] - [ 0.0000149600000000, -0.0016272400000000, -0.0001476800000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015397400000000, -0.0000949000000000, 0.0053349500000000 ] - [ -0.0000001300000000, -0.0004493300000000, -0.0003360200000000 ] - [ -0.0000777000000000, 0.0016961200000000, -0.0001130700000000 ] - [ -0.0000922000000000, 0.0011403900000000, -0.0000915200000000 ] - [ 0.0037370400000000, -0.0054471900000000, -0.0007278900000000 ] - [ -0.0027377800000000, -0.0060701700000000, -0.0027010300000000 ] - [ -0.0000538800000000, 0.0007614600000000, -0.0002900900000000 ] - [ 0.0000181900000000, 0.0007819000000000, -0.0002816900000000 ] - [ 0.0000143800000000, 0.0000079400000000, 0.0002783600000000 ] - [ 0.0000357900000000, 0.0000202900000000, 0.0003092500000000 ] - [ 0.0004184600000000, 0.0002042700000000, 0.0004275500000000 ] - [ -0.0003724900000000, 0.0002043300000000, 0.0003078100000000 ] - [ 0.0001126800000000, 0.0018332300000000, 0.0000890500000000 ] - [ 0.0000516900000000, 0.0013383600000000, 0.0001226400000000 ] - [ 0.0003752500000000, -0.0202213700000000, -0.0004028500000000 ] - [ 0.0001294200000000, -0.0008901000000000, -0.0001495800000000 ] - [ 0.0007855400000000, 0.0009139000000000, 0.0001195100000000 ] - [ -0.0008447900000000, 0.0008669400000000, 0.0013117500000000 ] - [ -0.0002223700000000, -0.0016130400000000, 0.0005627200000000 ] - [ -0.0000229200000000, -0.0015368400000000, 0.0004428600000000 ] - [ -0.0112557800000000, -0.0185072900000000, 0.0163541500000000 ] - [ 0.0009528900000000, 0.0026384800000000, 0.0003336900000000 ] - [ -0.0002634700000000, -0.0006487900000000, 0.0008135300000000 ] - [ -0.0002688800000000, -0.0005397300000000, 0.0008507100000000 ] - [ 0.0007265900000000, -0.0007987800000000, -0.0015620000000000 ] - [ 0.0002220700000000, -0.0002073300000000, -0.0005244600000000 ] - [ -0.0002590800000000, 0.0004553000000000, 0.0022082600000000 ] - [ 0.0003266400000000, 0.0004034900000000, -0.0007974100000000 ] - [ -0.0004108700000000, -0.0019918600000000, -0.0000724400000000 ] - [ 0.0004543300000000, -0.0016399900000000, -0.0003606200000000 ] - [ 0.0072910600000000, -0.0041856300000000, -0.0047978400000000 ] - [ -0.0018654500000000, -0.0001851300000000, -0.0000244100000000 ] - [ -0.0007483300000000, 0.0016624900000000, -0.0000473700000000 ] - [ 0.0000974700000000, 0.0017914300000000, 0.0006965900000000 ] - [ 0.0001087500000000, -0.0008843900000000, 0.0004160900000000 ] - [ 0.0001237100000000, -0.0009087800000000, 0.0003864500000000 ] - [ -0.0004037500000000, -0.0009044500000000, -0.0001007500000000 ] - [ 0.0002762100000000, -0.0006047700000000, 0.0000880800000000 ] - [ 0.0005521700000000, 0.0003089500000000, -0.0020070400000000 ] - [ -0.0016922300000000, 0.0001243300000000, -0.0015311800000000 ] - [ 0.0001755900000000, -0.0017028400000000, 0.0003528900000000 ] - [ -0.0000150000000000, -0.0010979000000000, 0.0004569800000000 ] - [ -0.0000588100000000, -0.0066182600000000, 0.0086193500000000 ] - [ 0.0001605100000000, -0.0002561200000000, 0.0002491700000000 ] - [ -0.0092892200000000, -0.0312417800000000, -0.0150919200000000 ] - [ 0.0002870200000000, 0.0017399100000000, -0.0000474600000000 ] - [ -0.0002257500000000, -0.0016088400000000, -0.0008265800000000 ] - [ -0.0002472600000000, -0.0013697200000000, -0.0006628500000000 ] - [ 0.0140622200000000, 0.4857320900000000, -0.0342790200000000 ] - [ -0.0000524000000000, 0.0044136900000000, -0.0006553800000000 ] - [ -0.0000583600000000, -0.0028972600000000, -0.0000903100000000 ] - [ -0.0000286600000000, -0.0025805300000000, -0.0000908200000000 ] - [ 0.0002307300000000, -0.0039400900000000, -0.0013310800000000 ] - [ 0.0000031300000000, -0.0011921300000000, 0.0000920500000000 ] - [ 0.0008827700000000, -0.0039424000000000, 0.0015912300000000 ] - [ -0.0000188700000000, -0.0011831600000000, 0.0001356000000000 ] - [ -0.0001982600000000, -0.0019394800000000, 0.0003616000000000 ] - [ 0.0001669000000000, -0.0020221000000000, 0.0003781500000000 ] - [ 0.0027454600000000, 0.0036830500000000, -0.0020920400000000 ] - [ -0.0036764900000000, 0.0029854500000000, -0.0018721900000000 ] - [ -0.0000330300000000, 0.0016885700000000, -0.0000474100000000 ] - [ -0.0000000600000000, 0.0016439700000000, 0.0000589800000000 ] - [ -0.0000606500000000, -0.0017018800000000, -0.0002398500000000 ] - [ 0.0001727500000000, -0.0017067100000000, -0.0002467200000000 ] - [ 0.0161592700000000, -0.0258526400000000, 0.0076516400000000 ] - [ -0.0021893700000000, 0.0026953100000000, -0.0000891600000000 ] - [ 0.0000193100000000, -0.0007904500000000, 0.0003725900000000 ] - [ 0.0000509000000000, -0.0006469300000000, 0.0003878900000000 ] - [ -0.0003581600000000, -0.0008431100000000, -0.0006558500000000 ] - [ 0.0002036200000000, -0.0002461100000000, -0.0004500800000000 ] - [ 0.0019780800000000, 0.0001693900000000, 0.0012798600000000 ] - [ -0.0000003900000000, 0.0003299600000000, -0.0004312100000000 ] - [ 0.0001774200000000, -0.0013560400000000, -0.0002696100000000 ] - [ 0.0013505900000000, -0.0022155900000000, -0.0001122100000000 ] - [ 0.0029157300000000, -0.0002123800000000, -0.0011604700000000 ] - [ -0.0057190400000000, -0.0031960300000000, -0.0035788800000000 ] - [ 0.0005676000000000, 0.0010463700000000, 0.0008051900000000 ] - [ -0.0003457300000000, 0.0008248700000000, -0.0004322900000000 ] - [ -0.0007306300000000, -0.0015605700000000, 0.0003805300000000 ] - [ -0.0005431900000000, -0.0016204700000000, 0.0004521000000000 ] - [ -0.0000605700000000, -0.0023083900000000, -0.0004796800000000 ] - [ 0.0015627100000000, -0.0019687200000000, -0.0010091000000000 ] - [ 0.0010438300000000, 0.0029373600000000, -0.0005133800000000 ] - [ 0.0007165800000000, 0.0029430700000000, -0.0003603900000000 ] - [ 0.0001052600000000, 0.0032221100000000, -0.0002396100000000 ] - [ -0.0021858700000000, 0.0033731100000000, -0.0003043000000000 ] - [ -0.0083768000000000, -0.0023927300000000, 0.0078750000000000 ] - [ 0.0081352400000000, -0.0016291700000000, 0.0028858900000000 ] - [ -0.0008633800000000, 0.0047566000000000, 0.0010332200000000 ] - [ -0.0007829500000000, 0.0017801600000000, 0.0000323000000000 ] - [ -0.0044517100000000, 0.0045149400000000, -0.0084833700000000 ] - [ -0.0007429600000000, 0.0011896000000000, 0.0003265600000000 ] - [ -0.0095616900000000, -0.3681217800000000, 0.0253076600000000 ] - [ 0.0012177500000000, -0.0071057600000000, 0.0009765900000000 ] - [ 0.0009302100000000, 0.0037753200000000, 0.0000673200000000 ] - [ 0.0008604800000000, 0.0033068800000000, -0.0000942900000000 ] - [ -0.0002201900000000, 0.0023627700000000, -0.0027262800000000 ] - [ 0.0000821500000000, 0.0001929100000000, -0.0000295800000000 ] - [ 0.0000120200000000, 0.0016815900000000, 0.0004160900000000 ] - [ 0.0000532900000000, 0.0014135400000000, -0.0002368500000000 ] - [ -0.0000573600000000, 0.0015414600000000, 0.0001305300000000 ] - [ -0.0000516200000000, 0.0016077800000000, 0.0000632100000000 ] - [ -0.0000390000000000, -0.0021404500000000, 0.0001490300000000 ] - [ -0.0003931400000000, -0.0038276400000000, 0.0023872000000000 ] - [ 0.0023325800000000, 0.0013906500000000, 0.0008446700000000 ] - [ -0.0021257200000000, 0.0015371200000000, 0.0015848100000000 ] - [ -0.0006241300000000, 0.0011987200000000, -0.0001709400000000 ] - [ 0.0005633700000000, 0.0013000500000000, -0.0000944100000000 ] - [ 0.0024460000000000, -0.0042580500000000, -0.0011656000000000 ] - [ -0.0017833700000000, -0.0047726700000000, -0.0014555700000000 ] - [ 0.0000165000000000, 0.0011307000000000, -0.0000566500000000 ] - [ 0.0001038000000000, 0.0011340900000000, -0.0000672500000000 ]- atom: 49 displacement: [ -0.0050093872123782, 0.0000000000000000, 0.0086548275405384 ] forces: - [ 0.0002562100000000, -0.0005954000000000, -0.0018212900000000 ] - [ -0.0000952300000000, 0.0002816800000000, -0.0004981000000000 ] - [ -0.0000664700000000, 0.0006500800000000, -0.0001759300000000 ] - [ -0.0000494100000000, 0.0003809000000000, -0.0002003700000000 ] - [ 0.0039017700000000, -0.0009518000000000, -0.0009585600000000 ] - [ -0.0001718800000000, 0.0000116600000000, 0.0007716700000000 ] - [ -0.0000487200000000, -0.0003001300000000, -0.0002065200000000 ] - [ -0.0000538400000000, -0.0003060500000000, -0.0001927600000000 ] - [ 0.0001994700000000, -0.0002387100000000, 0.0000301200000000 ] - [ -0.0000956800000000, -0.0003236800000000, 0.0000917200000000 ] - [ 0.0004114600000000, -0.0003722400000000, -0.0004021100000000 ] - [ -0.0002441600000000, -0.0002951200000000, 0.0000100400000000 ] - [ -0.0000129000000000, 0.0003938500000000, 0.0003350300000000 ] - [ 0.0001004100000000, 0.0003829400000000, 0.0002285900000000 ] - [ -0.0009832200000000, 0.0006625300000000, 0.0018891500000000 ] - [ 0.0005305200000000, 0.0004942400000000, 0.0005599900000000 ] - [ -0.0015214300000000, 0.0002418900000000, 0.0028020800000000 ] - [ 0.0001295300000000, -0.0004469900000000, 0.0010209500000000 ] - [ -0.0002972600000000, -0.0005811400000000, 0.0007642400000000 ] - [ -0.0001395300000000, -0.0005731800000000, 0.0006104000000000 ] - [ -0.0070287800000000, -0.0417661200000000, 0.0084670400000000 ] - [ -0.0008051800000000, 0.0006312000000000, 0.0006443900000000 ] - [ -0.0001135800000000, 0.0005333400000000, 0.0005445100000000 ] - [ -0.0002181600000000, 0.0004808000000000, 0.0006572600000000 ] - [ -0.0000065800000000, 0.0007189200000000, -0.0004089400000000 ] - [ 0.0001605900000000, 0.0004054300000000, -0.0003575700000000 ] - [ -0.0000650400000000, 0.0003628700000000, 0.0005240500000000 ] - [ 0.0000476600000000, 0.0009290500000000, 0.0000026400000000 ] - [ 0.0001351500000000, -0.0006972800000000, -0.0008310900000000 ] - [ 0.0002539200000000, -0.0004761500000000, -0.0007619900000000 ] - [ -0.0002018900000000, 0.0012844000000000, -0.0014523500000000 ] - [ 0.0002817500000000, -0.0006714200000000, -0.0012883900000000 ] - [ -0.0007011600000000, -0.0000908500000000, 0.0018695800000000 ] - [ 0.0007984700000000, -0.0000543000000000, 0.0003804200000000 ] - [ -0.0000505700000000, 0.0002035500000000, -0.0000525100000000 ] - [ 0.0000237100000000, 0.0001806200000000, -0.0000794700000000 ] - [ -0.0001699600000000, -0.0001156300000000, 0.0000144100000000 ] - [ 0.0001100800000000, 0.0002027900000000, 0.0001257100000000 ] - [ 0.0000318100000000, 0.0013302200000000, 0.0007106400000000 ] - [ 0.0000911600000000, 0.0000950500000000, 0.0000084900000000 ] - [ 0.0000257800000000, -0.0000591300000000, 0.0001019600000000 ] - [ 0.0001024200000000, -0.0002738600000000, 0.0003292000000000 ] - [ 0.0005061700000000, -0.0039739200000000, 0.0030831800000000 ] - [ -0.0000708900000000, -0.0004733200000000, 0.0003019200000000 ] - [ 0.0132148700000000, 0.0223186500000000, -0.0063493000000000 ] - [ -0.0008123600000000, -0.0001014800000000, -0.0006848000000000 ] - [ -0.0000266200000000, -0.0003626700000000, -0.0003102300000000 ] - [ -0.0001178300000000, -0.0003285200000000, -0.0002240300000000 ] - [ 0.0356898100000000, 0.0381243100000000, -0.0610194400000000 ] - [ -0.0006560200000000, 0.0000231100000000, -0.0006327000000000 ] - [ 0.0000236000000000, -0.0004835000000000, -0.0002261000000000 ] - [ -0.0000338200000000, -0.0004672300000000, -0.0001865400000000 ] - [ -0.0000924500000000, 0.0003970800000000, 0.0005141400000000 ] - [ 0.0000023600000000, -0.0004010000000000, 0.0003829700000000 ] - [ 0.0003881200000000, -0.0018019100000000, 0.0007987200000000 ] - [ -0.0001952200000000, -0.0004519200000000, 0.0002692900000000 ] - [ -0.0000453300000000, 0.0001124600000000, 0.0001215100000000 ] - [ 0.0000488700000000, 0.0002799200000000, 0.0001631400000000 ] - [ -0.0026080500000000, 0.0037127600000000, 0.0010937500000000 ] - [ 0.0004132400000000, 0.0003122200000000, -0.0008357500000000 ] - [ -0.0004371400000000, 0.0005088800000000, 0.0006339900000000 ] - [ 0.0003429000000000, 0.0005805000000000, 0.0001432000000000 ] - [ -0.0000895500000000, 0.0003459300000000, -0.0000177700000000 ] - [ 0.0001068900000000, 0.0002238200000000, -0.0001206900000000 ] - [ 0.0015116100000000, 0.0121213700000000, -0.0152258800000000 ] - [ -0.0019376800000000, 0.0007011300000000, -0.0003120400000000 ] - [ -0.0002719200000000, 0.0004133200000000, 0.0003357100000000 ] - [ -0.0003867800000000, 0.0004855800000000, 0.0003605700000000 ] - [ 0.0004678100000000, 0.0006732600000000, -0.0003223500000000 ] - [ 0.0002663500000000, 0.0004546600000000, -0.0002912200000000 ] - [ 0.0010535400000000, 0.0001982500000000, 0.0002571100000000 ] - [ -0.0002898100000000, 0.0001385500000000, 0.0001231200000000 ] - [ 0.0001909300000000, -0.0005787600000000, -0.0004845900000000 ] - [ 0.0005688200000000, -0.0006158400000000, -0.0005417700000000 ] - [ -0.0007938800000000, 0.0006388300000000, -0.0007329700000000 ] - [ 0.0012018700000000, -0.0003705400000000, -0.0009594900000000 ] - [ -0.0011144400000000, -0.0006481900000000, 0.0015055500000000 ] - [ 0.0005084700000000, -0.0001831200000000, 0.0011358300000000 ] - [ -0.0003977300000000, -0.0005326100000000, 0.0004276300000000 ] - [ -0.0002569200000000, -0.0005673100000000, 0.0004403400000000 ] - [ 0.0026631100000000, -0.0000538700000000, -0.0040963200000000 ] - [ -0.0004301500000000, -0.0004128300000000, -0.0014957700000000 ] - [ 0.0010354000000000, -0.0000431400000000, -0.0004172300000000 ] - [ 0.0007314800000000, 0.0000813700000000, -0.0002664000000000 ] - [ -0.0006114900000000, 0.0004124900000000, 0.0005801300000000 ] - [ -0.0011927800000000, -0.0000063300000000, 0.0003253800000000 ] - [ 0.0001676500000000, -0.0052505900000000, 0.0004027300000000 ] - [ -0.0016461500000000, 0.0003061200000000, 0.0010830500000000 ] - [ -0.0008450600000000, -0.0007732200000000, -0.0000029500000000 ] - [ -0.0007695000000000, 0.0001905200000000, -0.0002152800000000 ] - [ -0.0024090800000000, 0.0019973000000000, -0.0034756900000000 ] - [ 0.0000511300000000, 0.0002652800000000, -0.0005290700000000 ] - [ -0.0407863300000000, -0.0287565200000000, 0.0731001700000000 ] - [ 0.0029419600000000, -0.0006376200000000, 0.0005279300000000 ] - [ 0.0008065200000000, 0.0002833200000000, 0.0000185500000000 ] - [ 0.0010309500000000, 0.0002488500000000, -0.0001390600000000 ] - [ -0.0009147200000000, 0.0013812900000000, -0.0008079100000000 ] - [ 0.0003252700000000, 0.0003007300000000, -0.0002296900000000 ] - [ -0.0000930300000000, 0.0000483200000000, -0.0001703400000000 ] - [ 0.0001907100000000, 0.0002305000000000, -0.0003300200000000 ] - [ -0.0000375400000000, 0.0002892800000000, 0.0000564600000000 ] - [ -0.0000848500000000, 0.0003678400000000, 0.0000939200000000 ] - [ 0.0002877300000000, 0.0001547100000000, -0.0003861800000000 ] - [ -0.0009681400000000, -0.0009640100000000, -0.0019508600000000 ] - [ -0.0003552000000000, -0.0004033500000000, 0.0006624300000000 ] - [ 0.0003090600000000, -0.0007416200000000, -0.0000884100000000 ] - [ -0.0001745900000000, -0.0002805400000000, 0.0003777600000000 ] - [ 0.0001385700000000, 0.0000756200000000, 0.0002015800000000 ] - [ 0.0011068900000000, 0.0000871400000000, -0.0000478200000000 ] - [ -0.0009126200000000, -0.0000625000000000, 0.0009579700000000 ] - [ 0.0000922400000000, -0.0002147400000000, -0.0000971900000000 ] - [ 0.0000295400000000, -0.0002114400000000, -0.0000621900000000 ]- atom: 49 displacement: [ 0.0050093872123782, 0.0000000000000000, -0.0086548275405384 ] forces: - [ -0.0003811000000000, 0.0012907300000000, 0.0014673100000000 ] - [ -0.0000140100000000, 0.0004190100000000, 0.0001111800000000 ] - [ -0.0000458900000000, 0.0000590900000000, -0.0002111300000000 ] - [ -0.0000637100000000, 0.0003220800000000, -0.0001883400000000 ] - [ -0.0040085300000000, 0.0002365000000000, 0.0005647900000000 ] - [ 0.0000449500000000, -0.0007418200000000, -0.0011794100000000 ] - [ -0.0000619800000000, -0.0003985400000000, -0.0001861800000000 ] - [ -0.0000562800000000, -0.0003942400000000, -0.0001989200000000 ] - [ -0.0000886300000000, -0.0004678100000000, 0.0003589900000000 ] - [ 0.0002088600000000, -0.0003806100000000, 0.0002965600000000 ] - [ -0.0002989100000000, -0.0003268100000000, 0.0007896300000000 ] - [ 0.0003561000000000, -0.0004078200000000, 0.0003773000000000 ] - [ 0.0001243700000000, 0.0003140100000000, 0.0000550200000000 ] - [ 0.0000090800000000, 0.0003252100000000, 0.0001620800000000 ] - [ 0.0010792800000000, 0.0001697200000000, -0.0014839300000000 ] - [ -0.0004185300000000, 0.0002086200000000, -0.0001679300000000 ] - [ 0.0011591800000000, -0.0012792700000000, -0.0015050900000000 ] - [ -0.0005005900000000, -0.0005978800000000, 0.0002775100000000 ] - [ -0.0000691300000000, -0.0004709400000000, 0.0005325300000000 ] - [ -0.0002269200000000, -0.0004784700000000, 0.0006867500000000 ] - [ 0.0068833400000000, 0.0435378600000000, -0.0074154900000000 ] - [ 0.0004484600000000, 0.0004260500000000, 0.0006493300000000 ] - [ -0.0002532400000000, 0.0005119100000000, 0.0007534700000000 ] - [ -0.0001491000000000, 0.0005645500000000, 0.0006409600000000 ] - [ 0.0003774700000000, 0.0003229400000000, -0.0008947900000000 ] - [ 0.0002061300000000, 0.0006413300000000, -0.0009407200000000 ] - [ 0.0004328300000000, 0.0006830700000000, -0.0018166100000000 ] - [ 0.0003166300000000, 0.0001165200000000, -0.0013015600000000 ] - [ 0.0002298100000000, -0.0003551100000000, -0.0004635700000000 ] - [ 0.0001139700000000, -0.0005767900000000, -0.0005338600000000 ] - [ 0.0005696000000000, -0.0023339600000000, 0.0001562600000000 ] - [ 0.0000832900000000, -0.0003775900000000, -0.0000140300000000 ] - [ 0.0006058600000000, 0.0006039200000000, -0.0021923600000000 ] - [ -0.0008946000000000, 0.0005679800000000, -0.0006979600000000 ] - [ -0.0000436400000000, 0.0003009400000000, -0.0002666100000000 ] - [ -0.0001182100000000, 0.0003241000000000, -0.0002406800000000 ] - [ 0.0002643300000000, 0.0006225000000000, 0.0003074200000000 ] - [ -0.0000142100000000, 0.0003030800000000, 0.0001965100000000 ] - [ 0.0000629100000000, -0.0008248000000000, -0.0003892700000000 ] - [ 0.0000010400000000, 0.0004139400000000, 0.0003094500000000 ] - [ 0.0000694300000000, -0.0004559800000000, 0.0002207200000000 ] - [ -0.0000081100000000, -0.0002364400000000, -0.0000075800000000 ] - [ -0.0004118900000000, 0.0034302500000000, -0.0027438900000000 ] - [ 0.0001627100000000, -0.0000356800000000, 0.0000186700000000 ] - [ -0.0131751100000000, -0.0228458000000000, 0.0059743100000000 ] - [ 0.0007191600000000, -0.0003975000000000, 0.0003603000000000 ] - [ -0.0000685300000000, -0.0001497800000000, -0.0000141300000000 ] - [ 0.0000222000000000, -0.0001836500000000, -0.0000999200000000 ] - [ -0.0357360600000000, -0.0380372200000000, 0.0606623700000000 ] - [ 0.0006570400000000, -0.0007659900000000, 0.0002889900000000 ] - [ -0.0000209100000000, -0.0002847000000000, -0.0001125400000000 ] - [ 0.0000367400000000, -0.0002994000000000, -0.0001523600000000 ] - [ 0.0000927100000000, -0.0011770600000000, -0.0001879700000000 ] - [ -0.0000035700000000, -0.0003606700000000, -0.0000483800000000 ] - [ -0.0003868500000000, 0.0010312000000000, -0.0004594500000000 ] - [ 0.0001923600000000, -0.0003149000000000, 0.0000655300000000 ] - [ 0.0000420000000000, 0.0006415800000000, 0.0002183400000000 ] - [ -0.0000512300000000, 0.0004718000000000, 0.0001767200000000 ] - [ 0.0026422500000000, -0.0029681300000000, -0.0007719000000000 ] - [ -0.0004175200000000, 0.0004618200000000, 0.0011685100000000 ] - [ 0.0004385900000000, 0.0002616100000000, -0.0009700900000000 ] - [ -0.0003423900000000, 0.0001839600000000, -0.0004793800000000 ] - [ 0.0000906400000000, 0.0004073000000000, -0.0003183300000000 ] - [ -0.0001054000000000, 0.0005297300000000, -0.0002154100000000 ] - [ -0.0021779500000000, -0.0112500500000000, 0.0159504800000000 ] - [ 0.0012674900000000, 0.0002841500000000, 0.0010960900000000 ] - [ -0.0003928200000000, 0.0005609000000000, 0.0004486900000000 ] - [ -0.0002780000000000, 0.0004891600000000, 0.0004236400000000 ] - [ 0.0001943500000000, 0.0002979600000000, -0.0004633800000000 ] - [ 0.0004003900000000, 0.0005213100000000, -0.0004943200000000 ] - [ -0.0003822700000000, 0.0007773600000000, -0.0010374700000000 ] - [ 0.0009497700000000, 0.0008319100000000, -0.0009062400000000 ] - [ 0.0004747800000000, -0.0004009400000000, -0.0002988300000000 ] - [ 0.0001001400000000, -0.0003684200000000, -0.0002406800000000 ] - [ 0.0014639300000000, -0.0016217400000000, -0.0000490300000000 ] - [ -0.0005420400000000, -0.0006116600000000, 0.0001668100000000 ] - [ 0.0004525900000000, -0.0003210800000000, -0.0007200900000000 ] - [ -0.0011747900000000, -0.0007898100000000, -0.0003568000000000 ] - [ -0.0002694900000000, -0.0004488400000000, 0.0003565000000000 ] - [ -0.0004099100000000, -0.0004140800000000, 0.0003440100000000 ] - [ -0.0008653000000000, -0.0002145800000000, 0.0036747600000000 ] - [ 0.0022342200000000, 0.0001510500000000, 0.0010756200000000 ] - [ 0.0007627300000000, -0.0002017800000000, -0.0000034600000000 ] - [ 0.0010676700000000, -0.0003274200000000, -0.0001544800000000 ] - [ -0.0011856000000000, -0.0006599500000000, -0.0001653300000000 ] - [ -0.0006114300000000, -0.0002351900000000, 0.0000892000000000 ] - [ -0.0019640000000000, 0.0050142200000000, 0.0000072700000000 ] - [ -0.0001387700000000, -0.0005700900000000, -0.0006482000000000 ] - [ -0.0009565400000000, 0.0010520400000000, 0.0004270300000000 ] - [ -0.0010300200000000, 0.0000686000000000, 0.0006347000000000 ] - [ 0.0005990200000000, -0.0017255000000000, 0.0038767700000000 ] - [ -0.0018428400000000, -0.0000005200000000, 0.0009514700000000 ] - [ 0.0423440400000000, 0.0275133600000000, -0.0731320900000000 ] - [ -0.0011449700000000, 0.0008660100000000, -0.0009353300000000 ] - [ 0.0009931900000000, -0.0000156600000000, -0.0004356600000000 ] - [ 0.0007679400000000, 0.0000175000000000, -0.0002790300000000 ] - [ 0.0010380900000000, -0.0008840600000000, 0.0005835000000000 ] - [ -0.0002094000000000, 0.0001908100000000, 0.0000158100000000 ] - [ 0.0002113800000000, 0.0004485300000000, -0.0000443400000000 ] - [ -0.0000723800000000, 0.0002657900000000, 0.0001145700000000 ] - [ -0.0000809500000000, 0.0002075000000000, 0.0001586300000000 ] - [ -0.0000331300000000, 0.0001286800000000, 0.0001206200000000 ] - [ -0.0004082800000000, 0.0003314700000000, 0.0005993300000000 ] - [ 0.0008550700000000, 0.0014496700000000, 0.0021248700000000 ] - [ 0.0002494400000000, -0.0000813700000000, -0.0004485600000000 ] - [ -0.0004401400000000, 0.0002582100000000, 0.0003134900000000 ] - [ 0.0000555400000000, -0.0002085700000000, -0.0001629100000000 ] - [ -0.0002558600000000, -0.0005627400000000, 0.0000131600000000 ] - [ -0.0010616000000000, -0.0005954200000000, -0.0001217600000000 ] - [ 0.0010230800000000, -0.0004461100000000, -0.0011763200000000 ] - [ 0.0000258000000000, -0.0002732200000000, -0.0001175200000000 ] - [ 0.0000893600000000, -0.0002769000000000, -0.0001529100000000 ]- atom: 65 displacement: [ 0.0099999647318853, 0.0000000000000000, 0.0000265586341840 ] forces: - [ 0.0025710800000000, -0.0013277000000000, -0.0044331100000000 ] - [ -0.0005935400000000, 0.0002587900000000, 0.0007371600000000 ] - [ -0.0000439600000000, 0.0005759300000000, -0.0001871700000000 ] - [ -0.0000778700000000, 0.0004725900000000, -0.0001661200000000 ] - [ -0.0064213600000000, 0.0011693400000000, 0.0012433800000000 ] - [ 0.0070429900000000, 0.0020241100000000, 0.0034709100000000 ] - [ -0.0000584500000000, -0.0002856100000000, -0.0002042100000000 ] - [ -0.0000382000000000, -0.0000624800000000, -0.0002212700000000 ] - [ 0.0001130400000000, -0.0003852500000000, 0.0006332500000000 ] - [ 0.0000453500000000, -0.0003717800000000, -0.0001924000000000 ] - [ 0.0000952000000000, -0.0002037700000000, 0.0005644300000000 ] - [ 0.0000517800000000, -0.0002770500000000, -0.0002514800000000 ] - [ 0.0005684600000000, 0.0004852900000000, 0.0002982500000000 ] - [ -0.0004247600000000, 0.0005937200000000, 0.0001779100000000 ] - [ 0.0013885000000000, 0.0042114000000000, 0.0004173100000000 ] - [ -0.0007653600000000, -0.0002718800000000, 0.0001290300000000 ] - [ -0.0006083700000000, -0.0004272800000000, -0.0014956400000000 ] - [ 0.0001770400000000, -0.0001877700000000, 0.0032739400000000 ] - [ -0.0001887800000000, -0.0007236800000000, 0.0005482600000000 ] - [ -0.0001775600000000, -0.0006326000000000, 0.0007176800000000 ] - [ 0.0405061600000000, -0.0106887800000000, -0.0113623400000000 ] - [ 0.0082982300000000, 0.0017891500000000, -0.0004319700000000 ] - [ -0.0002964500000000, 0.0003508200000000, 0.0007018200000000 ] - [ -0.0000898000000000, 0.0003696600000000, 0.0006425400000000 ] - [ -0.0001409400000000, 0.0009250800000000, -0.0004742900000000 ] - [ 0.0004751200000000, 0.0004132000000000, -0.0008941500000000 ] - [ -0.0000353600000000, 0.0005503700000000, -0.0001584000000000 ] - [ 0.0003827100000000, 0.0002115600000000, -0.0008920000000000 ] - [ 0.0003239100000000, -0.0000473500000000, -0.0009960400000000 ] - [ 0.0001876900000000, -0.0015735000000000, 0.0000761400000000 ] - [ 0.0011241800000000, -0.0018866000000000, -0.0012673000000000 ] - [ 0.0002723900000000, 0.0007383700000000, -0.0009402700000000 ] - [ 0.0008218100000000, 0.0010748400000000, -0.0029574800000000 ] - [ 0.0007052000000000, -0.0002141900000000, 0.0057240900000000 ] - [ -0.0000166500000000, 0.0001052100000000, -0.0001360900000000 ] - [ -0.0000220500000000, 0.0000567100000000, 0.0000117700000000 ] - [ 0.0001269600000000, 0.0004315100000000, -0.0000337200000000 ] - [ 0.0001178500000000, -0.0001268600000000, 0.0006657100000000 ] - [ -0.0000309000000000, -0.0006252300000000, -0.0007546600000000 ] - [ 0.0002349100000000, 0.0019203700000000, 0.0010432700000000 ] - [ -0.0007084600000000, -0.0001031300000000, -0.0004712600000000 ] - [ 0.0005541100000000, -0.0003314500000000, 0.0003890300000000 ] - [ -0.0005405700000000, -0.0011154000000000, 0.0012355000000000 ] - [ 0.0006627600000000, -0.0003839900000000, 0.0002045200000000 ] - [ 0.0238655700000000, -0.0058905900000000, 0.0210896300000000 ] - [ 0.0039942200000000, 0.0005327400000000, -0.0003144400000000 ] - [ -0.0001532600000000, -0.0004837800000000, -0.0003091100000000 ] - [ -0.0000062800000000, -0.0004095600000000, -0.0002256500000000 ] - [ 0.0026301200000000, -0.0171503600000000, 0.0034970900000000 ] - [ 0.0023221500000000, 0.0014778400000000, -0.0006833100000000 ] - [ -0.0001430300000000, -0.0007252300000000, -0.0001862200000000 ] - [ 0.0001301100000000, -0.0007554700000000, -0.0001611200000000 ] - [ -0.0007974000000000, 0.0012738600000000, 0.0005402500000000 ] - [ 0.0007146400000000, -0.0007069900000000, -0.0001297900000000 ] - [ 0.0000076500000000, -0.0010663900000000, 0.0003332300000000 ] - [ 0.0001744500000000, -0.0005027400000000, 0.0001952400000000 ] - [ 0.0001268100000000, 0.0005290000000000, 0.0000824400000000 ] - [ -0.0000517500000000, -0.0006460200000000, 0.0004123600000000 ] - [ 0.0013305400000000, -0.0022148800000000, -0.0003599300000000 ] - [ -0.0002745200000000, 0.0064236300000000, 0.0010139700000000 ] - [ 0.0000501200000000, 0.0012801400000000, -0.0010449000000000 ] - [ 0.0004458500000000, 0.0003574600000000, 0.0010634200000000 ] - [ -0.0000138100000000, -0.0000261600000000, -0.0002534500000000 ] - [ 0.0000278700000000, 0.0001615600000000, -0.0000667100000000 ] - [ -0.4065917000000000, 0.1209795900000000, -0.0653599700000000 ] - [ 0.0064351600000000, -0.0001311500000000, 0.0007672200000000 ] - [ -0.0004498800000000, 0.0003483400000000, 0.0003599800000000 ] - [ -0.0001152700000000, 0.0002694200000000, 0.0004104500000000 ] - [ 0.0001764600000000, 0.0007949300000000, -0.0003360500000000 ] - [ 0.0008961700000000, 0.0002089000000000, -0.0006787200000000 ] - [ 0.0001750800000000, 0.0000230400000000, 0.0000694100000000 ] - [ 0.0008961400000000, 0.0008733400000000, -0.0007323700000000 ] - [ 0.0007862000000000, -0.0004552700000000, -0.0004579500000000 ] - [ 0.0000678100000000, -0.0013632000000000, 0.0000177900000000 ] - [ 0.0018981200000000, -0.0013533800000000, -0.0002692600000000 ] - [ -0.0018906400000000, 0.0003438700000000, -0.0010709700000000 ] - [ -0.0003688200000000, -0.0001593600000000, -0.0008644600000000 ] - [ 0.0018789700000000, -0.0000650400000000, 0.0030833100000000 ] - [ -0.0004312200000000, -0.0006807500000000, 0.0003620000000000 ] - [ -0.0003169000000000, -0.0006231400000000, 0.0004433900000000 ] - [ 0.0004782800000000, -0.0017412600000000, 0.0039205000000000 ] - [ -0.0026091600000000, 0.0003802900000000, -0.0066685200000000 ] - [ 0.0009427900000000, 0.0004147100000000, -0.0001312400000000 ] - [ 0.0008293100000000, 0.0002217600000000, -0.0004020000000000 ] - [ -0.0015961300000000, -0.0005066600000000, 0.0006511500000000 ] - [ -0.0007559000000000, 0.0017092100000000, -0.0009783900000000 ] - [ -0.0026762800000000, 0.0031588800000000, 0.0014741500000000 ] - [ 0.0010947800000000, -0.0061048500000000, 0.0009286000000000 ] - [ -0.0000035700000000, -0.0015667000000000, 0.0008218400000000 ] - [ -0.0020778200000000, 0.0007176400000000, 0.0001807500000000 ] - [ -0.0007209900000000, 0.0011466700000000, -0.0010372200000000 ] - [ -0.0018609500000000, 0.0003217700000000, 0.0002140300000000 ] - [ 0.3259700700000000, -0.0922924200000000, 0.0433178800000000 ] - [ -0.0114219400000000, -0.0022977900000000, 0.0023711000000000 ] - [ 0.0011878400000000, 0.0006531300000000, -0.0001333900000000 ] - [ 0.0006243700000000, 0.0006578400000000, -0.0001872900000000 ] - [ 0.0027839800000000, -0.0008339100000000, 0.0002315200000000 ] - [ -0.0009720200000000, 0.0004828100000000, -0.0007491000000000 ] - [ 0.0002764400000000, 0.0004724900000000, -0.0000659000000000 ] - [ -0.0001757000000000, 0.0003985700000000, -0.0001526200000000 ] - [ -0.0002137800000000, 0.0004219900000000, 0.0000341300000000 ] - [ 0.0000889500000000, 0.0004229400000000, 0.0001020200000000 ] - [ -0.0009541900000000, -0.0002152700000000, -0.0005783400000000 ] - [ 0.0016056300000000, 0.0010246200000000, 0.0016847100000000 ] - [ -0.0021678400000000, -0.0022742700000000, -0.0006893200000000 ] - [ 0.0011994400000000, 0.0001924300000000, 0.0009245200000000 ] - [ -0.0002011700000000, 0.0001733900000000, -0.0000367900000000 ] - [ 0.0000996800000000, -0.0002256500000000, 0.0002435900000000 ] - [ 0.0007772400000000, -0.0030898900000000, 0.0021047400000000 ] - [ -0.0026724400000000, 0.0012816100000000, -0.0014802400000000 ] - [ 0.0001053200000000, 0.0001576400000000, 0.0000184100000000 ] - [ 0.0000220000000000, -0.0002046300000000, -0.0001546000000000 ]- atom: 65 displacement: [ -0.0099999647318853, 0.0000000000000000, -0.0000265586341840 ] forces: - [ -0.0026610200000000, 0.0020236400000000, 0.0040365800000000 ] - [ 0.0004828300000000, 0.0004440400000000, -0.0011275800000000 ] - [ -0.0000689400000000, 0.0001263400000000, -0.0002008500000000 ] - [ -0.0000343200000000, 0.0002331300000000, -0.0002212400000000 ] - [ 0.0062890900000000, -0.0018591100000000, -0.0016394500000000 ] - [ -0.0075778400000000, -0.0030272600000000, -0.0044076800000000 ] - [ -0.0000515100000000, -0.0004195100000000, -0.0001868400000000 ] - [ -0.0000720400000000, -0.0006414400000000, -0.0001698100000000 ] - [ -0.0000000300000000, -0.0003215700000000, -0.0002463200000000 ] - [ 0.0000659600000000, -0.0003334300000000, 0.0005783300000000 ] - [ 0.0000164300000000, -0.0005003900000000, -0.0001764600000000 ] - [ 0.0000604700000000, -0.0004270300000000, 0.0006374500000000 ] - [ -0.0004562000000000, 0.0002238600000000, 0.0000940700000000 ] - [ 0.0005333100000000, 0.0001105400000000, 0.0002129600000000 ] - [ -0.0012781600000000, -0.0035176700000000, -0.0000244000000000 ] - [ 0.0008730800000000, 0.0009797400000000, 0.0002619500000000 ] - [ 0.0002445400000000, -0.0006236800000000, 0.0027755600000000 ] - [ -0.0005451300000000, -0.0008637500000000, -0.0019640200000000 ] - [ -0.0001797900000000, -0.0003270900000000, 0.0007480100000000 ] - [ -0.0001912700000000, -0.0004181000000000, 0.0005793500000000 ] - [ -0.0397567000000000, 0.0114787900000000, 0.0121851100000000 ] - [ -0.0086745300000000, -0.0007365600000000, 0.0017072800000000 ] - [ -0.0000724900000000, 0.0006999900000000, 0.0005945000000000 ] - [ -0.0002789900000000, 0.0006813500000000, 0.0006537600000000 ] - [ 0.0005098200000000, 0.0001269300000000, -0.0008237800000000 ] - [ -0.0001077200000000, 0.0006371600000000, -0.0003988000000000 ] - [ 0.0004044600000000, 0.0004993200000000, -0.0011399700000000 ] - [ -0.0000145800000000, 0.0008382200000000, -0.0004040300000000 ] - [ 0.0000413100000000, -0.0010029900000000, -0.0003007800000000 ] - [ 0.0001856300000000, 0.0005230300000000, -0.0013733000000000 ] - [ -0.0007620100000000, 0.0008351200000000, -0.0000246900000000 ] - [ 0.0001003600000000, -0.0017861100000000, -0.0003609400000000 ] - [ -0.0009100100000000, -0.0005640700000000, 0.0026122400000000 ] - [ -0.0007775400000000, 0.0007093400000000, -0.0060074900000000 ] - [ -0.0000775200000000, 0.0004015200000000, -0.0001863300000000 ] - [ -0.0000721600000000, 0.0004499300000000, -0.0003345200000000 ] - [ -0.0000361900000000, 0.0000753400000000, 0.0003551200000000 ] - [ -0.0000199200000000, 0.0006352000000000, -0.0003408000000000 ] - [ 0.0001229600000000, 0.0011282500000000, 0.0010759600000000 ] - [ -0.0001397600000000, -0.0014098300000000, -0.0007175900000000 ] - [ 0.0008007800000000, -0.0004037300000000, 0.0007887100000000 ] - [ -0.0004596800000000, -0.0001742100000000, -0.0000651100000000 ] - [ 0.0006344200000000, 0.0006094700000000, -0.0009157600000000 ] - [ -0.0005678900000000, -0.0001247100000000, 0.0001202000000000 ] - [ -0.0234594800000000, 0.0052875800000000, -0.0208236700000000 ] - [ -0.0040910000000000, -0.0010376100000000, -0.0000026600000000 ] - [ 0.0000592700000000, -0.0000234300000000, -0.0000140700000000 ] - [ -0.0000876000000000, -0.0000971700000000, -0.0000969800000000 ] - [ -0.0027930400000000, 0.0162962400000000, -0.0038055900000000 ] - [ -0.0023169400000000, -0.0022395300000000, 0.0003436500000000 ] - [ 0.0001447800000000, -0.0000275700000000, -0.0001541500000000 ] - [ -0.0001276700000000, 0.0000042700000000, -0.0001792600000000 ] - [ 0.0007938100000000, -0.0020230600000000, -0.0002058800000000 ] - [ -0.0007139100000000, -0.0000440900000000, 0.0004688600000000 ] - [ -0.0000088800000000, 0.0003146600000000, 0.0000036200000000 ] - [ -0.0001750200000000, -0.0002506800000000, 0.0001423000000000 ] - [ -0.0001302800000000, 0.0002238100000000, 0.0002580100000000 ] - [ 0.0000527600000000, 0.0013947800000000, -0.0000713900000000 ] - [ -0.0013355400000000, 0.0029498900000000, 0.0007039300000000 ] - [ 0.0002843600000000, -0.0056501700000000, -0.0006787100000000 ] - [ -0.0000510500000000, -0.0005225200000000, 0.0007028400000000 ] - [ -0.0004407100000000, 0.0003920300000000, -0.0013944700000000 ] - [ 0.0000140400000000, 0.0007775000000000, -0.0000840700000000 ] - [ -0.0000274500000000, 0.0005906800000000, -0.0002703000000000 ] - [ 0.3851557500000000, -0.1107345800000000, 0.0627151200000000 ] - [ -0.0070996000000000, 0.0011119600000000, 0.0000201800000000 ] - [ -0.0002221800000000, 0.0006338000000000, 0.0004257800000000 ] - [ -0.0005565100000000, 0.0007126400000000, 0.0003750300000000 ] - [ 0.0004935400000000, 0.0001866600000000, -0.0004497600000000 ] - [ -0.0002250100000000, 0.0007737400000000, -0.0001063700000000 ] - [ 0.0004952000000000, 0.0009567800000000, -0.0008549800000000 ] - [ -0.0002252100000000, 0.0001070200000000, -0.0000530100000000 ] - [ -0.0001176700000000, -0.0005235300000000, -0.0003286400000000 ] - [ 0.0006142400000000, 0.0003720300000000, -0.0008001400000000 ] - [ -0.0012252600000000, 0.0003668100000000, -0.0005153900000000 ] - [ 0.0025638900000000, -0.0013221300000000, 0.0002864600000000 ] - [ -0.0003043500000000, -0.0008201500000000, 0.0016444300000000 ] - [ -0.0025363000000000, -0.0009164600000000, -0.0022814600000000 ] - [ -0.0002414700000000, -0.0003014700000000, 0.0004233500000000 ] - [ -0.0003548700000000, -0.0003584600000000, 0.0003421500000000 ] - [ 0.0013197300000000, 0.0014715000000000, -0.0043095200000000 ] - [ 0.0043869600000000, -0.0006345200000000, 0.0062095600000000 ] - [ 0.0008534400000000, -0.0006753400000000, -0.0002901300000000 ] - [ 0.0009680100000000, -0.0004836100000000, -0.0000206800000000 ] - [ -0.0001961900000000, 0.0002434700000000, -0.0002304500000000 ] - [ -0.0010617500000000, -0.0019657300000000, 0.0013946300000000 ] - [ 0.0008849700000000, -0.0034015500000000, -0.0010607700000000 ] - [ -0.0028949000000000, 0.0058189300000000, -0.0005035300000000 ] - [ -0.0017959200000000, 0.0018245200000000, -0.0003946500000000 ] - [ 0.0002817100000000, -0.0004575500000000, 0.0002336400000000 ] - [ -0.0010769100000000, -0.0008867300000000, 0.0014642800000000 ] - [ 0.0000610200000000, -0.0000593100000000, 0.0002039900000000 ] - [ -0.3044155900000000, 0.0840089100000000, -0.0399357700000000 ] - [ 0.0132129700000000, 0.0025657300000000, -0.0027815200000000 ] - [ 0.0006102700000000, -0.0003900400000000, -0.0002854100000000 ] - [ 0.0011721100000000, -0.0003958300000000, -0.0002326100000000 ] - [ -0.0026437900000000, 0.0013401200000000, -0.0004749400000000 ] - [ 0.0010893600000000, 0.0000058700000000, 0.0005370700000000 ] - [ -0.0001571200000000, 0.0000199600000000, -0.0001493500000000 ] - [ 0.0002936100000000, 0.0000941800000000, -0.0000622600000000 ] - [ 0.0000945700000000, 0.0000702300000000, 0.0001804800000000 ] - [ -0.0002071400000000, 0.0000703200000000, 0.0001122800000000 ] - [ 0.0008321600000000, 0.0007113100000000, 0.0007943000000000 ] - [ -0.0017072200000000, -0.0005337200000000, -0.0014778200000000 ] - [ 0.0020451500000000, 0.0017686400000000, 0.0009008300000000 ] - [ -0.0013544100000000, -0.0006222200000000, -0.0006579900000000 ] - [ 0.0000826700000000, -0.0006658300000000, 0.0002513900000000 ] - [ -0.0002187100000000, -0.0002674900000000, -0.0000282700000000 ] - [ -0.0006830600000000, 0.0025791000000000, -0.0023000600000000 ] - [ 0.0027880800000000, -0.0017629800000000, 0.0012630500000000 ] - [ 0.0000128800000000, -0.0006500500000000, -0.0002327900000000 ] - [ 0.0000968800000000, -0.0002885700000000, -0.0000603200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004002200000000, 0.0012029700000000, -0.0007086700000000 ] - [ 0.0001179200000000, 0.0010815300000000, -0.0002131600000000 ] - [ -0.0000445600000000, -0.0002351100000000, -0.0002495500000000 ] - [ -0.0000311800000000, -0.0001139000000000, -0.0002495300000000 ] - [ 0.0005858700000000, 0.0003265100000000, -0.0007769100000000 ] - [ 0.0045546200000000, 0.0076900800000000, 0.0049686500000000 ] - [ -0.0000712700000000, -0.0008398900000000, -0.0001442100000000 ] - [ -0.0000808800000000, -0.0010393500000000, -0.0001353800000000 ] - [ -0.0000177900000000, -0.0003716800000000, -0.0000948400000000 ] - [ 0.0001118800000000, -0.0002770200000000, 0.0004066200000000 ] - [ 0.0000084000000000, -0.0007297200000000, 0.0001127500000000 ] - [ 0.0001823800000000, -0.0007431100000000, 0.0000197000000000 ] - [ -0.0003376400000000, -0.0005880600000000, 0.0001099100000000 ] - [ 0.0003665900000000, -0.0001381500000000, 0.0002306100000000 ] - [ -0.0006630500000000, -0.0046673100000000, 0.0001128100000000 ] - [ -0.0000944800000000, 0.0007074800000000, 0.0003188500000000 ] - [ -0.0002809700000000, -0.0017018300000000, 0.0011571300000000 ] - [ -0.0000116000000000, -0.0013074500000000, 0.0000106500000000 ] - [ -0.0001947600000000, 0.0000270000000000, 0.0007444000000000 ] - [ -0.0002495100000000, -0.0000033400000000, 0.0007273800000000 ] - [ 0.0026979800000000, -0.0152940500000000, -0.0013063800000000 ] - [ -0.0013740200000000, -0.0010984800000000, 0.0008560000000000 ] - [ -0.0001037200000000, 0.0011040300000000, 0.0005268900000000 ] - [ -0.0001813400000000, 0.0010912400000000, 0.0005610000000000 ] - [ 0.0001278900000000, 0.0007500900000000, -0.0002164000000000 ] - [ -0.0000142800000000, 0.0008098800000000, -0.0006883600000000 ] - [ 0.0002880600000000, 0.0007250800000000, -0.0013660700000000 ] - [ 0.0001622500000000, 0.0007893400000000, -0.0005211200000000 ] - [ 0.0006200600000000, -0.0000964700000000, -0.0007809400000000 ] - [ -0.0002097200000000, 0.0004740600000000, -0.0011580900000000 ] - [ -0.0015878400000000, 0.0006086700000000, 0.0004984900000000 ] - [ 0.0009110900000000, 0.0000449000000000, -0.0011663600000000 ] - [ 0.0000549000000000, -0.0006619900000000, 0.0007348900000000 ] - [ -0.0002974400000000, -0.0011871100000000, -0.0009138000000000 ] - [ -0.0001224300000000, 0.0008134000000000, -0.0004190000000000 ] - [ -0.0001394300000000, 0.0008861600000000, -0.0004990900000000 ] - [ 0.0003314600000000, 0.0006370400000000, 0.0003421100000000 ] - [ -0.0003651000000000, 0.0006388300000000, -0.0003498900000000 ] - [ -0.0000413800000000, 0.0005394300000000, 0.0009222100000000 ] - [ 0.0007023000000000, 0.0013512200000000, 0.0011717500000000 ] - [ 0.0004965200000000, 0.0002563700000000, 0.0007662800000000 ] - [ -0.0002278700000000, 0.0000463600000000, -0.0001061500000000 ] - [ -0.0000172600000000, 0.0012835700000000, -0.0017906900000000 ] - [ 0.0000003600000000, -0.0000444300000000, 0.0000669100000000 ] - [ 0.0094281300000000, -0.0162196200000000, 0.0062531500000000 ] - [ -0.0010315700000000, -0.0017466500000000, -0.0007194900000000 ] - [ 0.0000683900000000, 0.0004045700000000, 0.0001739400000000 ] - [ 0.0000345000000000, 0.0003342400000000, 0.0001114300000000 ] - [ -0.0400805400000000, 0.0258095300000000, -0.0099956000000000 ] - [ -0.0001450800000000, -0.0025860800000000, -0.0000103600000000 ] - [ 0.0001019500000000, 0.0009063600000000, -0.0001956600000000 ] - [ -0.0000497400000000, 0.0007628700000000, -0.0001996600000000 ] - [ 0.0004726700000000, -0.0000608000000000, 0.0007740000000000 ] - [ -0.0005111400000000, -0.0002142500000000, 0.0002746300000000 ] - [ -0.0001973400000000, 0.0009589500000000, -0.0001631100000000 ] - [ 0.0000197600000000, 0.0003615300000000, 0.0002174200000000 ] - [ 0.0000812000000000, 0.0012440000000000, 0.0001138000000000 ] - [ -0.0002521800000000, 0.0021090100000000, -0.0001201100000000 ] - [ -0.0009235800000000, 0.0001183100000000, 0.0009386100000000 ] - [ 0.0016353700000000, 0.0030649800000000, 0.0012524600000000 ] - [ 0.0001517600000000, -0.0011703600000000, 0.0001096500000000 ] - [ -0.0001050100000000, -0.0009470800000000, -0.0005805400000000 ] - [ 0.0000000600000000, 0.0014526200000000, -0.0001181800000000 ] - [ -0.0000621200000000, 0.0015122900000000, -0.0001144300000000 ] - [ 0.1143290400000000, -0.1246788300000000, 0.0103720700000000 ] - [ -0.0009728100000000, -0.0002569000000000, 0.0003026700000000 ] - [ -0.0004802800000000, 0.0011398600000000, 0.0004067100000000 ] - [ -0.0005594800000000, 0.0010653300000000, 0.0003875500000000 ] - [ 0.0008039800000000, 0.0008136200000000, -0.0002374100000000 ] - [ -0.0000496400000000, 0.0008769500000000, -0.0001991000000000 ] - [ 0.0000357700000000, 0.0008173500000000, -0.0008491600000000 ] - [ 0.0006196900000000, 0.0008778900000000, -0.0004495000000000 ] - [ 0.0003709100000000, -0.0003029500000000, -0.0004219300000000 ] - [ -0.0005329200000000, 0.0012312600000000, -0.0009871100000000 ] - [ -0.0005237900000000, -0.0003034600000000, -0.0002069500000000 ] - [ 0.0011677700000000, 0.0005865400000000, 0.0001612000000000 ] - [ -0.0006658300000000, -0.0014959700000000, 0.0005029600000000 ] - [ -0.0007668200000000, -0.0012569300000000, 0.0003016900000000 ] - [ -0.0001475800000000, 0.0000675200000000, 0.0004026000000000 ] - [ -0.0002044900000000, 0.0000743900000000, 0.0003658600000000 ] - [ 0.0011612800000000, 0.0023517400000000, -0.0011962300000000 ] - [ 0.0011983500000000, 0.0016298000000000, 0.0009145100000000 ] - [ 0.0008585100000000, -0.0016945400000000, -0.0001420800000000 ] - [ 0.0009759600000000, -0.0017649200000000, -0.0000551600000000 ] - [ -0.0013666200000000, -0.0012672700000000, 0.0002899000000000 ] - [ 0.0006868000000000, -0.0027509200000000, 0.0014143000000000 ] - [ 0.0012225300000000, -0.0004946600000000, -0.0019659700000000 ] - [ -0.0026844300000000, -0.0031080800000000, 0.0000271400000000 ] - [ -0.0015666800000000, -0.0006660800000000, -0.0009833500000000 ] - [ -0.0001726300000000, -0.0005337700000000, 0.0004285400000000 ] - [ -0.0001141900000000, -0.0017793600000000, 0.0025500500000000 ] - [ -0.0010936300000000, -0.0008792700000000, 0.0001297700000000 ] - [ -0.0876922200000000, 0.1212357200000000, -0.0143607300000000 ] - [ 0.0025578100000000, 0.0035869800000000, -0.0001445100000000 ] - [ 0.0008124200000000, -0.0017010500000000, -0.0003079900000000 ] - [ 0.0009692500000000, -0.0015152000000000, -0.0002957600000000 ] - [ -0.0012444000000000, -0.0001807100000000, 0.0021294200000000 ] - [ 0.0004014700000000, 0.0006238300000000, -0.0000429000000000 ] - [ 0.0000947800000000, -0.0004705600000000, -0.0002426900000000 ] - [ 0.0000208300000000, -0.0003910500000000, -0.0000913300000000 ] - [ 0.0000362200000000, -0.0003671200000000, 0.0001473400000000 ] - [ -0.0001598800000000, -0.0004493200000000, 0.0001728700000000 ] - [ -0.0001532300000000, 0.0010921300000000, 0.0000086800000000 ] - [ 0.0002151500000000, 0.0008250300000000, -0.0015737900000000 ] - [ -0.0003219300000000, 0.0001799400000000, 0.0001696500000000 ] - [ -0.0009031200000000, 0.0028129700000000, 0.0014970500000000 ] - [ 0.0000786000000000, -0.0009395300000000, 0.0001888200000000 ] - [ -0.0001908100000000, -0.0010062100000000, 0.0001951400000000 ] - [ -0.0015534200000000, 0.0008205300000000, 0.0011363600000000 ] - [ 0.0015943500000000, 0.0005978300000000, 0.0009793700000000 ] - [ 0.0000769600000000, -0.0010678200000000, -0.0002247400000000 ] - [ 0.0000361100000000, -0.0008259500000000, -0.0001172000000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002723200000000, -0.0004809500000000, 0.0003529900000000 ] - [ -0.0002264200000000, -0.0003713700000000, -0.0001759000000000 ] - [ -0.0000673700000000, 0.0009387500000000, -0.0001376500000000 ] - [ -0.0000807600000000, 0.0008168600000000, -0.0001377200000000 ] - [ -0.0006567900000000, -0.0010489200000000, 0.0003765000000000 ] - [ -0.0047687000000000, -0.0083005300000000, -0.0054344100000000 ] - [ -0.0000389600000000, 0.0001341800000000, -0.0002463700000000 ] - [ -0.0000292600000000, 0.0003315300000000, -0.0002551300000000 ] - [ 0.0001282500000000, -0.0003311300000000, 0.0004794500000000 ] - [ 0.0000009700000000, -0.0004244700000000, -0.0000157000000000 ] - [ 0.0001041300000000, 0.0000224800000000, 0.0002741100000000 ] - [ -0.0000712200000000, 0.0000360100000000, 0.0003680500000000 ] - [ 0.0004431700000000, 0.0012869200000000, 0.0002791400000000 ] - [ -0.0002528300000000, 0.0008412200000000, 0.0001603800000000 ] - [ 0.0007782500000000, 0.0053842600000000, 0.0002809500000000 ] - [ 0.0002053000000000, -0.0000042400000000, 0.0000719700000000 ] - [ -0.0000790400000000, 0.0006446600000000, 0.0001381100000000 ] - [ -0.0003602700000000, 0.0002536300000000, 0.0012795500000000 ] - [ -0.0001733600000000, -0.0010751800000000, 0.0005527100000000 ] - [ -0.0001184900000000, -0.0010451800000000, 0.0005691400000000 ] - [ -0.0033086200000000, 0.0164424300000000, 0.0026130800000000 ] - [ 0.0009831100000000, 0.0021373800000000, 0.0004440400000000 ] - [ -0.0002632700000000, -0.0000532500000000, 0.0007682800000000 ] - [ -0.0001875700000000, -0.0000404100000000, 0.0007352700000000 ] - [ 0.0002417500000000, 0.0002943300000000, -0.0010787900000000 ] - [ 0.0003790100000000, 0.0002388800000000, -0.0006071900000000 ] - [ 0.0000794200000000, 0.0003255100000000, 0.0000723100000000 ] - [ 0.0002060600000000, 0.0002624300000000, -0.0007736800000000 ] - [ -0.0002486000000000, -0.0009550900000000, -0.0005137200000000 ] - [ 0.0005735900000000, -0.0015180100000000, -0.0001415100000000 ] - [ 0.0019645000000000, -0.0016593800000000, -0.0018017700000000 ] - [ -0.0005439400000000, -0.0010943800000000, -0.0001288100000000 ] - [ -0.0001520200000000, 0.0011623600000000, -0.0010436400000000 ] - [ 0.0002047500000000, 0.0016832500000000, 0.0005908200000000 ] - [ 0.0000284200000000, -0.0003056500000000, 0.0000974600000000 ] - [ 0.0000451900000000, -0.0003777200000000, 0.0001754500000000 ] - [ -0.0002363800000000, -0.0001315000000000, -0.0000201200000000 ] - [ 0.0004539900000000, -0.0001321400000000, 0.0006640900000000 ] - [ 0.0001363300000000, -0.0000273200000000, -0.0006009500000000 ] - [ -0.0006099300000000, -0.0008470200000000, -0.0008518800000000 ] - [ -0.0003969200000000, -0.0007654500000000, -0.0004346600000000 ] - [ 0.0003170600000000, -0.0005540800000000, 0.0004254400000000 ] - [ 0.0001098300000000, -0.0017935000000000, 0.0021184000000000 ] - [ 0.0000926200000000, -0.0004611600000000, 0.0002555600000000 ] - [ -0.0097115600000000, 0.0157422300000000, -0.0066238400000000 ] - [ 0.0009256500000000, 0.0012327100000000, 0.0003941000000000 ] - [ -0.0001611200000000, -0.0009102800000000, -0.0004946500000000 ] - [ -0.0001282100000000, -0.0008398400000000, -0.0004319000000000 ] - [ 0.0409976600000000, -0.0274204200000000, 0.0099220500000000 ] - [ 0.0001418200000000, 0.0018285000000000, -0.0003290700000000 ] - [ -0.0000986900000000, -0.0016574700000000, -0.0001441400000000 ] - [ 0.0000511100000000, -0.0015139700000000, -0.0001403000000000 ] - [ -0.0004670400000000, -0.0007098600000000, -0.0004354000000000 ] - [ 0.0005038000000000, -0.0005441000000000, 0.0000636000000000 ] - [ 0.0001973700000000, -0.0017109300000000, 0.0005023600000000 ] - [ -0.0000207600000000, -0.0011114500000000, 0.0001204800000000 ] - [ -0.0000836500000000, -0.0004902700000000, 0.0002269600000000 ] - [ 0.0002472100000000, -0.0013448500000000, 0.0004578500000000 ] - [ 0.0009217200000000, 0.0006531500000000, -0.0006019200000000 ] - [ -0.0016480900000000, -0.0023310800000000, -0.0009234100000000 ] - [ -0.0001480100000000, 0.0019079000000000, -0.0004439400000000 ] - [ 0.0001031400000000, 0.0016883500000000, 0.0002381700000000 ] - [ -0.0000000500000000, -0.0006954200000000, -0.0002186700000000 ] - [ 0.0000626500000000, -0.0007552500000000, -0.0002229100000000 ] - [ -0.1171369900000000, 0.1259306900000000, -0.0102048000000000 ] - [ 0.0002737700000000, 0.0012407200000000, 0.0004797900000000 ] - [ -0.0001898000000000, -0.0001573500000000, 0.0003794800000000 ] - [ -0.0001119200000000, -0.0000836100000000, 0.0003981600000000 ] - [ -0.0001315200000000, 0.0001620500000000, -0.0005471900000000 ] - [ 0.0007146400000000, 0.0001037800000000, -0.0005841700000000 ] - [ 0.0006363700000000, 0.0001638000000000, 0.0000653800000000 ] - [ 0.0000500500000000, 0.0001033400000000, -0.0003350600000000 ] - [ 0.0002990700000000, -0.0006797700000000, -0.0003634400000000 ] - [ 0.0011967800000000, -0.0021991300000000, 0.0001953800000000 ] - [ 0.0011931200000000, -0.0006713400000000, -0.0005803700000000 ] - [ -0.0005000100000000, -0.0015678200000000, -0.0009485100000000 ] - [ -0.0000010900000000, 0.0005108000000000, 0.0002868500000000 ] - [ 0.0000877200000000, 0.0002714500000000, 0.0004723400000000 ] - [ -0.0005224500000000, -0.0010464600000000, 0.0003829300000000 ] - [ -0.0004653400000000, -0.0010536200000000, 0.0004196200000000 ] - [ 0.0006312800000000, -0.0025819200000000, 0.0007637700000000 ] - [ 0.0006141100000000, -0.0018673200000000, -0.0013192600000000 ] - [ 0.0009389500000000, 0.0014314700000000, -0.0002786600000000 ] - [ 0.0008228900000000, 0.0015014400000000, -0.0003638200000000 ] - [ -0.0004337500000000, 0.0010115200000000, 0.0001286300000000 ] - [ -0.0024714000000000, 0.0024788800000000, -0.0009837000000000 ] - [ -0.0030303200000000, 0.0002192000000000, 0.0023963400000000 ] - [ 0.0008877500000000, 0.0028476300000000, 0.0003925200000000 ] - [ -0.0002435800000000, 0.0009383100000000, 0.0013916900000000 ] - [ -0.0016157300000000, 0.0007916000000000, -0.0000073500000000 ] - [ -0.0016894300000000, 0.0020329400000000, -0.0021364300000000 ] - [ -0.0007056600000000, 0.0011299000000000, 0.0002882700000000 ] - [ 0.0913695500000000, -0.1206493800000000, 0.0142632000000000 ] - [ -0.0007185800000000, -0.0033259900000000, -0.0002765300000000 ] - [ 0.0009848500000000, 0.0019539300000000, -0.0001100700000000 ] - [ 0.0008298500000000, 0.0017685800000000, -0.0001240600000000 ] - [ 0.0013508200000000, 0.0006907500000000, -0.0023390700000000 ] - [ -0.0002777300000000, -0.0001265000000000, -0.0001689700000000 ] - [ 0.0000234900000000, 0.0009606400000000, 0.0000291300000000 ] - [ 0.0000982200000000, 0.0008813500000000, -0.0001230300000000 ] - [ -0.0001536600000000, 0.0008579700000000, 0.0000680300000000 ] - [ 0.0000399300000000, 0.0009393300000000, 0.0000425300000000 ] - [ 0.0000361100000000, -0.0006021900000000, 0.0002071900000000 ] - [ -0.0003383100000000, -0.0003442500000000, 0.0017850400000000 ] - [ 0.0002134400000000, -0.0006535400000000, 0.0000483200000000 ] - [ 0.0006953000000000, -0.0031831400000000, -0.0011777100000000 ] - [ -0.0001979300000000, 0.0004442800000000, 0.0000255500000000 ] - [ 0.0000726400000000, 0.0005112700000000, 0.0000189700000000 ] - [ 0.0016605700000000, -0.0013372000000000, -0.0013348900000000 ] - [ -0.0014723500000000, -0.0011074800000000, -0.0011928600000000 ] - [ 0.0000415300000000, 0.0005713900000000, 0.0000090500000000 ] - [ 0.0000825200000000, 0.0003323300000000, -0.0000972300000000 ]- atom: 65 displacement: [ -0.0050093872123782, 0.0000000000000000, 0.0086548275405384 ] forces: - [ -0.0011251800000000, 0.0004267700000000, -0.0016561600000000 ] - [ 0.0004759100000000, 0.0004675900000000, -0.0009247200000000 ] - [ -0.0000654800000000, 0.0002729500000000, -0.0002020300000000 ] - [ -0.0000449000000000, 0.0002964600000000, -0.0002132400000000 ] - [ 0.0046145000000000, -0.0019665800000000, -0.0011258700000000 ] - [ 0.0009947300000000, 0.0021248500000000, 0.0067831000000000 ] - [ -0.0000493400000000, -0.0003660000000000, -0.0001889500000000 ] - [ -0.0000642500000000, -0.0004593700000000, -0.0001746400000000 ] - [ 0.0002352000000000, -0.0003271400000000, -0.0002911900000000 ] - [ -0.0001297500000000, -0.0000390900000000, 0.0000989300000000 ] - [ 0.0000860200000000, -0.0004087500000000, -0.0000795900000000 ] - [ 0.0000210800000000, -0.0004425500000000, 0.0002048100000000 ] - [ -0.0001773800000000, 0.0002533800000000, 0.0004407800000000 ] - [ 0.0002844200000000, 0.0002067300000000, 0.0002868900000000 ] - [ -0.0003227200000000, -0.0005970400000000, 0.0001396300000000 ] - [ 0.0003531700000000, 0.0006390200000000, 0.0003861000000000 ] - [ -0.0015779100000000, -0.0002268600000000, 0.0043460400000000 ] - [ -0.0003172000000000, -0.0007602300000000, 0.0016888900000000 ] - [ -0.0002108600000000, -0.0004122500000000, 0.0007280900000000 ] - [ -0.0001912800000000, -0.0004527300000000, 0.0006559100000000 ] - [ -0.0489516200000000, 0.0104869900000000, 0.0004500900000000 ] - [ -0.0023758800000000, 0.0001309800000000, 0.0000023500000000 ] - [ -0.0001197300000000, 0.0006222700000000, 0.0005781100000000 ] - [ -0.0002000500000000, 0.0006145200000000, 0.0006247500000000 ] - [ 0.0001107300000000, 0.0007266800000000, -0.0002899300000000 ] - [ -0.0001633800000000, 0.0004527800000000, -0.0000182500000000 ] - [ 0.0002615900000000, 0.0004777200000000, -0.0006514100000000 ] - [ -0.0000538800000000, 0.0008292000000000, -0.0002065200000000 ] - [ 0.0001205100000000, -0.0007327400000000, -0.0007913700000000 ] - [ 0.0004079100000000, 0.0001248500000000, -0.0015266600000000 ] - [ 0.0001728500000000, -0.0000218000000000, -0.0008157400000000 ] - [ 0.0003968500000000, -0.0006367100000000, -0.0011478800000000 ] - [ -0.0008374200000000, -0.0003858200000000, 0.0029426500000000 ] - [ 0.0018108600000000, -0.0003574900000000, 0.0029609100000000 ] - [ -0.0000625500000000, 0.0003233100000000, -0.0001453400000000 ] - [ -0.0000386000000000, 0.0003420600000000, -0.0002019400000000 ] - [ -0.0002904000000000, -0.0001446100000000, 0.0000439800000000 ] - [ 0.0001623900000000, 0.0001339500000000, -0.0002396700000000 ] - [ 0.0000582800000000, 0.0008407800000000, 0.0004638000000000 ] - [ 0.0000779100000000, 0.0001223600000000, -0.0000018300000000 ] - [ 0.0004737400000000, 0.0001110300000000, 0.0004249800000000 ] - [ -0.0001501100000000, -0.0001793000000000, 0.0002834800000000 ] - [ 0.0004520200000000, -0.0001739200000000, -0.0000972700000000 ] - [ -0.0001725700000000, -0.0003298200000000, 0.0002565300000000 ] - [ 0.0226770100000000, -0.0013246800000000, -0.0040424400000000 ] - [ -0.0026206500000000, -0.0008699400000000, -0.0011499100000000 ] - [ -0.0000123900000000, -0.0001556800000000, -0.0001375700000000 ] - [ -0.0000729900000000, -0.0001719700000000, -0.0001521300000000 ] - [ 0.0040486100000000, 0.0016882300000000, -0.0144046000000000 ] - [ -0.0009905800000000, -0.0008957200000000, -0.0005174700000000 ] - [ 0.0000609500000000, -0.0001812700000000, -0.0002260700000000 ] - [ -0.0000554800000000, -0.0001784700000000, -0.0002017800000000 ] - [ 0.0004845900000000, 0.0002411300000000, 0.0006765300000000 ] - [ -0.0005558600000000, -0.0002416400000000, 0.0007223000000000 ] - [ 0.0000103000000000, -0.0002554900000000, 0.0001646900000000 ] - [ -0.0001585600000000, -0.0003624500000000, 0.0002168000000000 ] - [ -0.0000749100000000, 0.0001938900000000, 0.0001167200000000 ] - [ 0.0001726200000000, 0.0006464600000000, -0.0000174000000000 ] - [ -0.0006108100000000, 0.0023291100000000, 0.0001340800000000 ] - [ 0.0005746600000000, 0.0001033000000000, -0.0005687300000000 ] - [ -0.0005681100000000, 0.0002845800000000, 0.0010717700000000 ] - [ 0.0004528100000000, -0.0003355600000000, 0.0003523800000000 ] - [ -0.0000081800000000, 0.0005684000000000, -0.0000993600000000 ] - [ 0.0000039300000000, 0.0005367200000000, -0.0001610400000000 ] - [ 0.1418403900000000, -0.0484370800000000, -0.0489229800000000 ] - [ -0.0034082300000000, 0.0007257400000000, -0.0006426500000000 ] - [ -0.0003095500000000, 0.0005762200000000, 0.0003767800000000 ] - [ -0.0004338700000000, 0.0005993400000000, 0.0003659000000000 ] - [ 0.0008176100000000, 0.0007340800000000, -0.0002012100000000 ] - [ -0.0002404900000000, 0.0006839900000000, -0.0000446900000000 ] - [ 0.0004672500000000, 0.0005926900000000, -0.0004058100000000 ] - [ -0.0001953400000000, 0.0001296600000000, -0.0000175800000000 ] - [ 0.0000548200000000, -0.0005332900000000, -0.0005150000000000 ] - [ 0.0008312900000000, -0.0005690000000000, -0.0008699800000000 ] - [ -0.0003409500000000, 0.0001010000000000, -0.0005841800000000 ] - [ 0.0008718400000000, -0.0004260100000000, -0.0003845100000000 ] - [ -0.0014135600000000, -0.0007513600000000, 0.0017582600000000 ] - [ 0.0008711800000000, -0.0006330900000000, 0.0012460100000000 ] - [ -0.0003172100000000, -0.0004043000000000, 0.0004265200000000 ] - [ -0.0003036000000000, -0.0004009400000000, 0.0003989900000000 ] - [ 0.0034066800000000, 0.0003470500000000, -0.0056656800000000 ] - [ -0.0006350000000000, 0.0013274400000000, -0.0030518200000000 ] - [ 0.0009222400000000, -0.0003946700000000, -0.0003085200000000 ] - [ 0.0008826000000000, -0.0003605200000000, -0.0002077100000000 ] - [ -0.0004396100000000, 0.0002956500000000, 0.0005761100000000 ] - [ -0.0017832000000000, -0.0005022000000000, 0.0013673900000000 ] - [ -0.0005579000000000, -0.0023008400000000, 0.0004006600000000 ] - [ -0.0016384400000000, 0.0001727000000000, 0.0005835700000000 ] - [ -0.0014855300000000, -0.0008172500000000, -0.0006180500000000 ] - [ 0.0002249700000000, -0.0001637300000000, -0.0005275600000000 ] - [ -0.0010846100000000, 0.0000253800000000, 0.0002848900000000 ] - [ -0.0000286000000000, 0.0001313500000000, -0.0002059200000000 ] - [ -0.1204479100000000, 0.0318900700000000, 0.0595659200000000 ] - [ 0.0059587500000000, 0.0008976100000000, 0.0013501900000000 ] - [ 0.0007913400000000, -0.0001546200000000, -0.0001541200000000 ] - [ 0.0010054500000000, -0.0001497500000000, -0.0001634600000000 ] - [ -0.0004110100000000, 0.0029164000000000, -0.0018238500000000 ] - [ 0.0002821100000000, 0.0003590100000000, -0.0000709200000000 ] - [ -0.0000025800000000, 0.0000700800000000, -0.0001438300000000 ] - [ 0.0001239700000000, 0.0001254900000000, -0.0001349200000000 ] - [ -0.0000156500000000, 0.0001423200000000, 0.0000641000000000 ] - [ -0.0001045100000000, 0.0002561300000000, 0.0000747200000000 ] - [ 0.0000478400000000, 0.0003150700000000, 0.0001185500000000 ] - [ -0.0001982100000000, -0.0015047000000000, -0.0014856400000000 ] - [ 0.0000417600000000, -0.0000273100000000, 0.0006643700000000 ] - [ -0.0014567800000000, 0.0015669900000000, 0.0024140800000000 ] - [ -0.0000248400000000, -0.0003983400000000, 0.0001877600000000 ] - [ -0.0000969900000000, -0.0002381000000000, 0.0001182800000000 ] - [ 0.0007314100000000, 0.0020693100000000, -0.0009942400000000 ] - [ 0.0004488500000000, -0.0002252200000000, 0.0003938700000000 ] - [ 0.0000796800000000, -0.0005469200000000, -0.0001177000000000 ] - [ 0.0000369400000000, -0.0003369300000000, -0.0000517800000000 ]- atom: 65 displacement: [ 0.0050093872123782, 0.0000000000000000, -0.0086548275405384 ] forces: - [ 0.0009828300000000, 0.0002888900000000, 0.0012958800000000 ] - [ -0.0005798100000000, 0.0002359800000000, 0.0005347000000000 ] - [ -0.0000467200000000, 0.0004298400000000, -0.0001850800000000 ] - [ -0.0000670700000000, 0.0004072000000000, -0.0001739400000000 ] - [ -0.0047139700000000, 0.0012720600000000, 0.0007275100000000 ] - [ -0.0011609200000000, -0.0027994300000000, -0.0070754500000000 ] - [ -0.0000608100000000, -0.0003399200000000, -0.0002017900000000 ] - [ -0.0000458800000000, -0.0002475800000000, -0.0002156600000000 ] - [ -0.0001239100000000, -0.0003781100000000, 0.0006765200000000 ] - [ 0.0002425800000000, -0.0006647400000000, 0.0002898000000000 ] - [ 0.0000248200000000, -0.0002962300000000, 0.0004652600000000 ] - [ 0.0000919400000000, -0.0002643700000000, 0.0001829700000000 ] - [ 0.0002857700000000, 0.0004511500000000, -0.0000500800000000 ] - [ -0.0001724700000000, 0.0004958900000000, 0.0001045400000000 ] - [ 0.0004226800000000, 0.0012623200000000, 0.0002523700000000 ] - [ -0.0002399000000000, 0.0000682400000000, 0.0000066700000000 ] - [ 0.0012109900000000, -0.0008201700000000, -0.0030293600000000 ] - [ -0.0000550700000000, -0.0002932000000000, -0.0004007100000000 ] - [ -0.0001559900000000, -0.0006343200000000, 0.0005684600000000 ] - [ -0.0001760700000000, -0.0005941800000000, 0.0006405700000000 ] - [ 0.0497396000000000, -0.0095394500000000, 0.0007057400000000 ] - [ 0.0019862800000000, 0.0009092100000000, 0.0012879300000000 ] - [ -0.0002468400000000, 0.0004286000000000, 0.0007175100000000 ] - [ -0.0001675500000000, 0.0004362100000000, 0.0006709800000000 ] - [ 0.0002598400000000, 0.0003199000000000, -0.0010076900000000 ] - [ 0.0005266500000000, 0.0005973500000000, -0.0012753600000000 ] - [ 0.0001085900000000, 0.0005703200000000, -0.0006491500000000 ] - [ 0.0004174400000000, 0.0002204900000000, -0.0010875600000000 ] - [ 0.0002458100000000, -0.0003166400000000, -0.0005014200000000 ] - [ -0.0000390000000000, -0.0011667700000000, 0.0002237600000000 ] - [ 0.0001793200000000, -0.0010182200000000, -0.0004683400000000 ] - [ -0.0000247100000000, -0.0004139500000000, -0.0001537700000000 ] - [ 0.0007440000000000, 0.0008891600000000, -0.0032569800000000 ] - [ -0.0019167400000000, 0.0008623200000000, -0.0033050000000000 ] - [ -0.0000317500000000, 0.0001862900000000, -0.0001765400000000 ] - [ -0.0000561300000000, 0.0001680900000000, -0.0001213900000000 ] - [ 0.0003846200000000, 0.0006550100000000, 0.0002806700000000 ] - [ -0.0000677300000000, 0.0003749400000000, 0.0005583500000000 ] - [ 0.0000349100000000, -0.0003323000000000, -0.0001355200000000 ] - [ 0.0000189600000000, 0.0003860500000000, 0.0003248100000000 ] - [ -0.0003753200000000, -0.0006195700000000, -0.0001002300000000 ] - [ 0.0002400400000000, -0.0003265400000000, 0.0000358500000000 ] - [ -0.0003528000000000, -0.0003274800000000, 0.0004088900000000 ] - [ 0.0002615800000000, -0.0001769000000000, 0.0000644100000000 ] - [ -0.0228763500000000, 0.0008875000000000, 0.0036441000000000 ] - [ 0.0025127200000000, 0.0003579800000000, 0.0008266100000000 ] - [ -0.0000808300000000, -0.0003498500000000, -0.0001829400000000 ] - [ -0.0000209800000000, -0.0003338700000000, -0.0001686300000000 ] - [ -0.0042411500000000, -0.0023454100000000, 0.0141065600000000 ] - [ 0.0009865500000000, 0.0001265300000000, 0.0001781300000000 ] - [ -0.0000578200000000, -0.0005696400000000, -0.0001136700000000 ] - [ 0.0000576600000000, -0.0005715500000000, -0.0001382700000000 ] - [ -0.0004790200000000, -0.0010057900000000, -0.0003425900000000 ] - [ 0.0005489200000000, -0.0005113200000000, -0.0003836400000000 ] - [ -0.0000113600000000, -0.0004930200000000, 0.0001711100000000 ] - [ 0.0001558500000000, -0.0003926200000000, 0.0001198200000000 ] - [ 0.0000715900000000, 0.0005637000000000, 0.0002246900000000 ] - [ -0.0001738200000000, 0.0001138600000000, 0.0003558200000000 ] - [ 0.0006007300000000, -0.0015813700000000, 0.0002137700000000 ] - [ -0.0005677000000000, 0.0006529800000000, 0.0009076600000000 ] - [ 0.0005672100000000, 0.0004727000000000, -0.0014051800000000 ] - [ -0.0004537100000000, 0.0010828800000000, -0.0006929600000000 ] - [ 0.0000090500000000, 0.0001900100000000, -0.0002370500000000 ] - [ -0.0000034600000000, 0.0002221100000000, -0.0001757500000000 ] - [ -0.1440786400000000, 0.0496977100000000, 0.0486490900000000 ] - [ 0.0027248600000000, 0.0002536700000000, 0.0014312200000000 ] - [ -0.0003614400000000, 0.0004061200000000, 0.0004088800000000 ] - [ -0.0002385500000000, 0.0003831500000000, 0.0004192200000000 ] - [ -0.0001453300000000, 0.0002435900000000, -0.0005834700000000 ] - [ 0.0009064800000000, 0.0002990900000000, -0.0007385000000000 ] - [ 0.0002050700000000, 0.0003902500000000, -0.0003819800000000 ] - [ 0.0008594100000000, 0.0008444700000000, -0.0007648200000000 ] - [ 0.0006138200000000, -0.0004448700000000, -0.0002693000000000 ] - [ -0.0001575300000000, -0.0004098000000000, 0.0000838000000000 ] - [ 0.0010048100000000, -0.0010811800000000, -0.0001988700000000 ] - [ -0.0001892400000000, -0.0005506300000000, -0.0003959900000000 ] - [ 0.0007369100000000, -0.0002299700000000, -0.0009709300000000 ] - [ -0.0015507400000000, -0.0003512600000000, -0.0004750500000000 ] - [ -0.0003537100000000, -0.0005737900000000, 0.0003586400000000 ] - [ -0.0003672800000000, -0.0005770200000000, 0.0003860400000000 ] - [ -0.0015910100000000, -0.0006039700000000, 0.0052334000000000 ] - [ 0.0024461800000000, -0.0015745200000000, 0.0026466800000000 ] - [ 0.0008752500000000, 0.0001327600000000, -0.0001114900000000 ] - [ 0.0009171000000000, 0.0000976400000000, -0.0002118900000000 ] - [ -0.0013569600000000, -0.0005564000000000, -0.0001625800000000 ] - [ -0.0000239700000000, 0.0002391200000000, -0.0009398200000000 ] - [ -0.0012227200000000, 0.0020476100000000, -0.0000026100000000 ] - [ -0.0001781900000000, -0.0004320400000000, -0.0001595600000000 ] - [ -0.0003234200000000, 0.0010824500000000, 0.0010354400000000 ] - [ -0.0020131100000000, 0.0004146200000000, 0.0009462500000000 ] - [ -0.0007188300000000, 0.0002211200000000, 0.0001485400000000 ] - [ -0.0017614000000000, 0.0001250200000000, 0.0006264800000000 ] - [ 0.1231195900000000, -0.0321273900000000, -0.0589579900000000 ] - [ -0.0041279700000000, -0.0006227100000000, -0.0017687100000000 ] - [ 0.0010067800000000, 0.0004064800000000, -0.0002642200000000 ] - [ 0.0007942300000000, 0.0004013200000000, -0.0002550600000000 ] - [ 0.0005410600000000, -0.0024202000000000, 0.0015979700000000 ] - [ -0.0001649300000000, 0.0001322700000000, -0.0001405200000000 ] - [ 0.0001208900000000, 0.0004199300000000, -0.0000717400000000 ] - [ -0.0000053200000000, 0.0003650300000000, -0.0000793800000000 ] - [ -0.0001025400000000, 0.0003482000000000, 0.0001511700000000 ] - [ -0.0000141800000000, 0.0002340900000000, 0.0001399200000000 ] - [ -0.0001684900000000, 0.0001823000000000, 0.0000988600000000 ] - [ 0.0000820100000000, 0.0020066100000000, 0.0016946900000000 ] - [ -0.0001474700000000, -0.0004543500000000, -0.0004522400000000 ] - [ 0.0012658400000000, -0.0019268000000000, -0.0021199600000000 ] - [ -0.0000923300000000, -0.0000980400000000, 0.0000278600000000 ] - [ -0.0000229000000000, -0.0002562300000000, 0.0000968900000000 ] - [ -0.0006296400000000, -0.0025629400000000, 0.0007973400000000 ] - [ -0.0003087200000000, -0.0002750400000000, -0.0006025600000000 ] - [ 0.0000381400000000, 0.0000506700000000, -0.0000971000000000 ] - [ 0.0000819600000000, -0.0001573600000000, -0.0001627300000000 ]- atom: 81 displacement: [ 0.0099999647318853, 0.0000000000000000, 0.0000265586341840 ] forces: - [ 0.0154239500000000, 0.0032550800000000, -0.0081479600000000 ] - [ 0.0160823000000000, -0.0057196400000000, 0.0145667000000000 ] - [ -0.0000569600000000, 0.0001472100000000, -0.0002004200000000 ] - [ -0.0000614700000000, 0.0005855400000000, -0.0001682500000000 ] - [ -0.0032259400000000, -0.0019955600000000, 0.0053103600000000 ] - [ 0.0006439500000000, -0.0004360300000000, -0.0012838300000000 ] - [ -0.0000793700000000, -0.0003680600000000, -0.0001947400000000 ] - [ -0.0000307400000000, -0.0003359900000000, -0.0002180900000000 ] - [ 0.0000387700000000, -0.0010170200000000, 0.0001125300000000 ] - [ 0.0015365000000000, -0.0006147600000000, 0.0002743800000000 ] - [ -0.0009547400000000, -0.0002636000000000, -0.0000301200000000 ] - [ 0.0009205500000000, -0.0002762600000000, 0.0002099400000000 ] - [ 0.0001606500000000, 0.0004754500000000, -0.0004540000000000 ] - [ -0.0001262200000000, 0.0003476500000000, 0.0009334700000000 ] - [ -0.0000325100000000, 0.0001899000000000, -0.0005415900000000 ] - [ 0.0000142600000000, 0.0002437200000000, 0.0008792100000000 ] - [ 0.1806637400000000, -0.0400402800000000, -0.1250064700000000 ] - [ -0.0102376700000000, 0.0001325700000000, 0.0028742100000000 ] - [ 0.0000067900000000, -0.0005203200000000, 0.0005666300000000 ] - [ -0.0003868400000000, -0.0005147200000000, 0.0007241400000000 ] - [ -0.0002123000000000, -0.0000323500000000, 0.0052600000000000 ] - [ -0.0003786200000000, 0.0007064700000000, -0.0034246000000000 ] - [ -0.0002154300000000, 0.0004749400000000, 0.0008248800000000 ] - [ -0.0001400900000000, 0.0006108500000000, 0.0004715400000000 ] - [ 0.0017197500000000, -0.0005233500000000, -0.0017859000000000 ] - [ -0.0006709900000000, 0.0025989700000000, 0.0001084200000000 ] - [ -0.0000424600000000, 0.0018234100000000, -0.0000107200000000 ] - [ -0.0000595200000000, -0.0008791400000000, -0.0016894800000000 ] - [ 0.0003848800000000, -0.0004633700000000, -0.0003949000000000 ] - [ -0.0001168400000000, -0.0011609200000000, -0.0001812700000000 ] - [ 0.0008006000000000, 0.0004835000000000, -0.0009760600000000 ] - [ -0.0002216200000000, -0.0004249900000000, -0.0001996000000000 ] - [ 0.1242907700000000, -0.0447425100000000, 0.0906146700000000 ] - [ -0.0061973400000000, 0.0010303100000000, -0.0012507900000000 ] - [ 0.0000917200000000, 0.0002277300000000, -0.0001020300000000 ] - [ -0.0001799700000000, 0.0002875300000000, -0.0001843700000000 ] - [ 0.0009040500000000, 0.0007383500000000, 0.0008709200000000 ] - [ -0.0010077100000000, -0.0000996500000000, -0.0000194700000000 ] - [ 0.0013368600000000, 0.0007607500000000, 0.0014898300000000 ] - [ -0.0007888600000000, 0.0003946300000000, -0.0000990100000000 ] - [ 0.0005614300000000, -0.0022882000000000, 0.0010523400000000 ] - [ -0.0007169800000000, 0.0025684400000000, -0.0018254200000000 ] - [ -0.0001556900000000, 0.0004565100000000, 0.0004409300000000 ] - [ -0.0002673000000000, -0.0005654100000000, -0.0008546200000000 ] - [ -0.0016448100000000, 0.0009598100000000, 0.0050737200000000 ] - [ -0.0016425300000000, -0.0015439900000000, -0.0095039600000000 ] - [ -0.0000600500000000, -0.0002026300000000, -0.0000364100000000 ] - [ -0.0000353500000000, -0.0002900900000000, -0.0003179400000000 ] - [ -0.0003272800000000, 0.0005890900000000, 0.0016653000000000 ] - [ -0.0006510000000000, -0.0010347100000000, -0.0020949600000000 ] - [ -0.0000133000000000, -0.0005244600000000, -0.0000207400000000 ] - [ 0.0000208600000000, -0.0001979900000000, -0.0003520700000000 ] - [ -0.0015541400000000, -0.0078468200000000, 0.0005057000000000 ] - [ -0.0010605800000000, 0.0086106000000000, -0.0013066300000000 ] - [ -0.0002346300000000, 0.0006236900000000, 0.0003654300000000 ] - [ -0.0000899100000000, -0.0016724800000000, -0.0002186300000000 ] - [ 0.0002666800000000, 0.0003369900000000, 0.0003889000000000 ] - [ -0.0003587300000000, 0.0002589200000000, 0.0001106400000000 ] - [ 0.0013718600000000, 0.0039370700000000, -0.0007788700000000 ] - [ -0.0012214600000000, 0.0002207400000000, 0.0005518900000000 ] - [ 0.0816964200000000, -0.0114762000000000, -0.0008204200000000 ] - [ -0.0038616700000000, 0.0006889600000000, -0.0000388600000000 ] - [ 0.0002519600000000, 0.0004044600000000, -0.0001296500000000 ] - [ -0.0002440100000000, 0.0003354900000000, -0.0001575100000000 ] - [ -0.0007492700000000, 0.0007553700000000, 0.0030159200000000 ] - [ -0.0038428500000000, 0.0007880900000000, -0.0034265100000000 ] - [ -0.0002916200000000, 0.0004482300000000, 0.0004445400000000 ] - [ -0.0004063100000000, 0.0005654800000000, 0.0003317000000000 ] - [ -0.0014395700000000, -0.0016361300000000, -0.0010345600000000 ] - [ 0.0023247200000000, 0.0022722700000000, -0.0000790800000000 ] - [ -0.0003594400000000, 0.0009573200000000, -0.0002636400000000 ] - [ 0.0004819800000000, -0.0011004900000000, -0.0013167700000000 ] - [ 0.0012377800000000, -0.0011565100000000, -0.0005457000000000 ] - [ -0.0008433000000000, 0.0002303200000000, 0.0002120900000000 ] - [ 0.0005157100000000, 0.0003010200000000, -0.0005012700000000 ] - [ -0.0006264200000000, -0.0006852300000000, 0.0000496500000000 ] - [ 0.3045607200000000, 0.0846872800000000, 0.0402004700000000 ] - [ -0.0126898600000000, -0.0021334400000000, -0.0009046900000000 ] - [ -0.0000494400000000, -0.0004058900000000, 0.0004344700000000 ] - [ -0.0006116500000000, -0.0005617400000000, 0.0003557400000000 ] - [ -0.7130964400000001, 0.0092708800000000, -0.0058360100000000 ] - [ 0.0199605400000000, 0.0001132200000000, -0.0010183400000000 ] - [ 0.0003977200000000, -0.0001699800000000, -0.0002149300000000 ] - [ 0.0013752400000000, -0.0000954800000000, -0.0002337800000000 ] - [ -0.0024406400000000, -0.0001430500000000, -0.0009909900000000 ] - [ 0.0010636800000000, 0.0000546600000000, 0.0002941100000000 ] - [ -0.0024408500000000, -0.0037318500000000, -0.0010935500000000 ] - [ 0.0010672100000000, 0.0002363100000000, 0.0002038000000000 ] - [ -0.0014156000000000, 0.0088555400000000, 0.0018152300000000 ] - [ -0.0018791600000000, -0.0098157900000000, -0.0002297000000000 ] - [ 0.0003504500000000, -0.0017013200000000, -0.0005760600000000 ] - [ -0.0002949400000000, 0.0024991000000000, 0.0022116500000000 ] - [ 0.0033507200000000, -0.0017874200000000, -0.0086570700000000 ] - [ 0.0059481100000000, 0.0019542100000000, 0.0095791200000000 ] - [ 0.0008949400000000, 0.0002624100000000, -0.0004682200000000 ] - [ 0.0009398900000000, -0.0000684100000000, 0.0000815600000000 ] - [ 0.0040392700000000, -0.0059077700000000, -0.0061085700000000 ] - [ 0.0052675300000000, 0.0064770100000000, 0.0044782100000000 ] - [ 0.0000081300000000, 0.0005647300000000, -0.0003371100000000 ] - [ 0.0001035000000000, -0.0000597800000000, -0.0000024700000000 ] - [ -0.0000513600000000, 0.0005470700000000, 0.0002755600000000 ] - [ -0.0000997300000000, -0.0001487800000000, -0.0001565600000000 ] - [ 0.0042977000000000, -0.0043650500000000, 0.0030193300000000 ] - [ 0.0026493900000000, 0.0072071000000000, -0.0061680100000000 ] - [ 0.0014393800000000, -0.0001398500000000, 0.0007415600000000 ] - [ -0.0041567800000000, 0.0018886200000000, -0.0006659700000000 ] - [ 0.0002357200000000, -0.0003021900000000, 0.0002229400000000 ] - [ -0.0003492000000000, -0.0003129700000000, 0.0001434000000000 ] - [ -0.0058942700000000, -0.0012556200000000, 0.0011258900000000 ] - [ 0.0017496300000000, -0.0002098700000000, 0.0004908600000000 ] - [ -0.0003260600000000, -0.0002077800000000, -0.0000114900000000 ] - [ 0.0004694200000000, -0.0002676500000000, -0.0001131200000000 ]- atom: 81 displacement: [ -0.0099999647318853, 0.0000000000000000, -0.0000265586341840 ] forces: - [ -0.0154175700000000, -0.0025128200000000, 0.0076212500000000 ] - [ -0.0163317800000000, 0.0064110800000000, -0.0151080200000000 ] - [ -0.0000554900000000, 0.0005606000000000, -0.0001872500000000 ] - [ -0.0000505000000000, 0.0001237100000000, -0.0002196500000000 ] - [ 0.0030977800000000, 0.0012778500000000, -0.0056678200000000 ] - [ -0.0007516500000000, -0.0002741600000000, 0.0009073500000000 ] - [ -0.0000307400000000, -0.0003331700000000, -0.0001976900000000 ] - [ -0.0000792900000000, -0.0003653300000000, -0.0001741500000000 ] - [ 0.0000778600000000, 0.0003552800000000, 0.0002740500000000 ] - [ -0.0014252200000000, -0.0000825800000000, 0.0001157300000000 ] - [ 0.0010630500000000, -0.0004306400000000, 0.0004172200000000 ] - [ -0.0008055500000000, -0.0004270900000000, 0.0001779900000000 ] - [ -0.0000500300000000, 0.0002312000000000, 0.0008439900000000 ] - [ 0.0002380400000000, 0.0003592500000000, -0.0005445700000000 ] - [ 0.0001414500000000, 0.0005153900000000, 0.0009332000000000 ] - [ 0.0000980500000000, 0.0004596800000000, -0.0004831500000000 ] - [ -0.1776564500000000, 0.0366924500000000, 0.1193248600000000 ] - [ 0.0098664200000000, -0.0011765300000000, -0.0015671600000000 ] - [ -0.0003717100000000, -0.0005326000000000, 0.0007290800000000 ] - [ 0.0000212200000000, -0.0005384400000000, 0.0005715700000000 ] - [ -0.0001550600000000, 0.0010942500000000, -0.0039671900000000 ] - [ 0.0000185600000000, 0.0003504300000000, 0.0046936600000000 ] - [ -0.0001512800000000, 0.0005704600000000, 0.0004726000000000 ] - [ -0.0002267400000000, 0.0004347200000000, 0.0008255800000000 ] - [ -0.0013471900000000, 0.0015638400000000, 0.0004885500000000 ] - [ 0.0010364500000000, -0.0015620800000000, -0.0014067600000000 ] - [ 0.0004151400000000, -0.0007747100000000, -0.0012812000000000 ] - [ 0.0004178700000000, 0.0019247900000000, 0.0003959600000000 ] - [ -0.0000178500000000, -0.0005875700000000, -0.0008986100000000 ] - [ 0.0004835200000000, 0.0001149300000000, -0.0011232900000000 ] - [ -0.0004375000000000, -0.0015387600000000, -0.0003138100000000 ] - [ 0.0005882900000000, -0.0006278900000000, -0.0011069900000000 ] - [ -0.1244688200000000, 0.0439913300000000, -0.0884764900000000 ] - [ 0.0060927200000000, -0.0005149100000000, 0.0009083800000000 ] - [ -0.0001858900000000, 0.0002771400000000, -0.0002189600000000 ] - [ 0.0000850600000000, 0.0002177600000000, -0.0001376000000000 ] - [ -0.0008130000000000, -0.0002236400000000, -0.0005450200000000 ] - [ 0.0011000500000000, 0.0006007200000000, 0.0003328400000000 ] - [ -0.0012411100000000, -0.0002582500000000, -0.0011638200000000 ] - [ 0.0008795600000000, 0.0001147100000000, 0.0004142300000000 ] - [ -0.0004580600000000, 0.0017676700000000, -0.0007176000000000 ] - [ 0.0008131900000000, -0.0030923500000000, 0.0021567100000000 ] - [ 0.0002591700000000, -0.0009721200000000, -0.0001110300000000 ] - [ 0.0003555800000000, 0.0000534700000000, 0.0011743900000000 ] - [ 0.0015633200000000, -0.0014566500000000, -0.0053684900000000 ] - [ 0.0015406200000000, 0.0010530800000000, 0.0091923500000000 ] - [ -0.0000342400000000, -0.0003094700000000, -0.0002872800000000 ] - [ -0.0000599300000000, -0.0002228400000000, -0.0000068100000000 ] - [ 0.0003373300000000, -0.0013304100000000, -0.0020027000000000 ] - [ 0.0006535300000000, 0.0002940700000000, 0.0017454900000000 ] - [ 0.0000161900000000, -0.0002360500000000, -0.0003179900000000 ] - [ -0.0000180600000000, -0.0005622300000000, 0.0000134000000000 ] - [ 0.0015564700000000, 0.0070418300000000, -0.0001575100000000 ] - [ 0.0010610300000000, -0.0094296700000000, 0.0016572700000000 ] - [ 0.0002356400000000, -0.0013828700000000, -0.0000276400000000 ] - [ 0.0000846500000000, 0.0009054600000000, 0.0005539600000000 ] - [ -0.0002681100000000, 0.0004138000000000, -0.0000479500000000 ] - [ 0.0003564500000000, 0.0004894600000000, 0.0002265700000000 ] - [ -0.0013709500000000, -0.0031992600000000, 0.0011319600000000 ] - [ 0.0012146700000000, 0.0005373500000000, -0.0002210200000000 ] - [ -0.0816078400000000, 0.0103607000000000, 0.0002623200000000 ] - [ 0.0038532300000000, 0.0000533600000000, -0.0003002500000000 ] - [ -0.0002498700000000, 0.0003397300000000, -0.0002068200000000 ] - [ 0.0002449400000000, 0.0004106200000000, -0.0001788000000000 ] - [ 0.0000834400000000, 0.0002320500000000, -0.0022415700000000 ] - [ 0.0031671900000000, 0.0001997700000000, 0.0042091200000000 ] - [ -0.0003816500000000, 0.0005304100000000, 0.0003401900000000 ] - [ -0.0002677700000000, 0.0004136300000000, 0.0004527600000000 ] - [ 0.0021118300000000, 0.0026068000000000, 0.0002505200000000 ] - [ -0.0016653700000000, -0.0012988000000000, -0.0007058100000000 ] - [ 0.0010386200000000, 0.0000269500000000, -0.0005176500000000 ] - [ 0.0001797000000000, 0.0020658200000000, 0.0005315000000000 ] - [ -0.0005581700000000, 0.0001711800000000, -0.0002387900000000 ] - [ 0.0015202500000000, -0.0012159400000000, -0.0010023100000000 ] - [ 0.0001668800000000, -0.0012883200000000, -0.0002830700000000 ] - [ 0.0012988700000000, -0.0002982700000000, -0.0008361700000000 ] - [ -0.3258454700000000, -0.0946662200000000, -0.0434726300000000 ] - [ 0.0119247700000000, 0.0011423100000000, 0.0016789200000000 ] - [ -0.0006275500000000, -0.0005812000000000, 0.0003498300000000 ] - [ -0.0000649100000000, -0.0004244500000000, 0.0004287100000000 ] - [ 0.7322258300000000, 0.0048702800000000, 0.0142584000000000 ] - [ -0.0180847600000000, -0.0003401900000000, 0.0006221500000000 ] - [ 0.0013989300000000, -0.0000723600000000, -0.0002058600000000 ] - [ 0.0004239900000000, -0.0001495200000000, -0.0001875100000000 ] - [ 0.0006361500000000, -0.0001081000000000, 0.0014037900000000 ] - [ -0.0028661500000000, -0.0002983600000000, 0.0001402900000000 ] - [ 0.0006357300000000, 0.0034969600000000, 0.0015036300000000 ] - [ -0.0028629600000000, -0.0004967100000000, 0.0002352100000000 ] - [ -0.0003987300000000, -0.0085504900000000, -0.0013977600000000 ] - [ 0.0000953800000000, 0.0101368200000000, 0.0006522000000000 ] - [ -0.0021637900000000, 0.0019619300000000, 0.0009881100000000 ] - [ -0.0014821100000000, -0.0022219200000000, -0.0017897300000000 ] - [ -0.0015876100000000, 0.0020148200000000, 0.0082275200000000 ] - [ -0.0041663400000000, -0.0017236100000000, -0.0099721800000000 ] - [ 0.0009038200000000, 0.0000044000000000, 0.0000501300000000 ] - [ 0.0008580600000000, 0.0003355400000000, -0.0004994700000000 ] - [ -0.0039506000000000, 0.0064363300000000, 0.0059505800000000 ] - [ -0.0051141600000000, -0.0059276500000000, -0.0046292400000000 ] - [ 0.0001113500000000, -0.0000671500000000, 0.0001223500000000 ] - [ 0.0000143500000000, 0.0005552100000000, -0.0002113400000000 ] - [ -0.0000676400000000, -0.0000496400000000, -0.0000603300000000 ] - [ -0.0000176900000000, 0.0006461200000000, 0.0003719500000000 ] - [ -0.0044148500000000, 0.0048143700000000, -0.0027871800000000 ] - [ -0.0027653400000000, -0.0067454400000000, 0.0063869900000000 ] - [ -0.0015581600000000, -0.0003545200000000, -0.0005380700000000 ] - [ 0.0040371400000000, -0.0023989600000000, 0.0008903800000000 ] - [ -0.0003533100000000, -0.0001862900000000, -0.0000090400000000 ] - [ 0.0002298200000000, -0.0001735000000000, 0.0000714500000000 ] - [ 0.0060061600000000, 0.0007610700000000, -0.0013346200000000 ] - [ -0.0016264900000000, -0.0002918800000000, -0.0007124700000000 ] - [ 0.0004448800000000, -0.0002808600000000, -0.0002031400000000 ] - [ -0.0003511600000000, -0.0002194900000000, -0.0001021500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024725200000000, -0.0062969800000000, -0.0009402200000000 ] - [ 0.0013992300000000, -0.0083172900000000, 0.0026773600000000 ] - [ -0.0000765400000000, 0.0019539000000000, -0.0000461600000000 ] - [ -0.0001443200000000, 0.0019835800000000, -0.0000535500000000 ] - [ 0.0010732800000000, 0.0002773300000000, -0.0084430000000000 ] - [ -0.0002489200000000, -0.0016985200000000, -0.0000604100000000 ] - [ -0.0000128700000000, 0.0014791100000000, -0.0003309500000000 ] - [ -0.0000036000000000, 0.0008739700000000, -0.0003458400000000 ] - [ -0.0002047800000000, 0.0196817800000000, 0.0010516600000000 ] - [ -0.0000601900000000, -0.0019483400000000, 0.0005586000000000 ] - [ -0.0000086800000000, 0.0020788100000000, 0.0003465800000000 ] - [ 0.0000655400000000, 0.0010378800000000, 0.0002871600000000 ] - [ -0.0002674300000000, 0.0013019000000000, -0.0001370300000000 ] - [ 0.0005228300000000, 0.0012757300000000, 0.0000231900000000 ] - [ 0.0001209100000000, 0.0006994100000000, 0.0000557500000000 ] - [ 0.0000428600000000, 0.0008209100000000, -0.0000035900000000 ] - [ -0.0382242100000000, 0.1013381300000000, 0.0527275900000000 ] - [ -0.0021556200000000, 0.0024409200000000, 0.0010670300000000 ] - [ -0.0000623800000000, -0.0022069400000000, 0.0003759600000000 ] - [ -0.0000777800000000, -0.0020637700000000, 0.0003686600000000 ] - [ -0.0021811800000000, 0.0029280200000000, 0.0021224400000000 ] - [ 0.0010993700000000, 0.0027180200000000, -0.0002803700000000 ] - [ -0.0001867800000000, -0.0010405500000000, 0.0008179000000000 ] - [ -0.0003897300000000, -0.0009544200000000, 0.0009450500000000 ] - [ -0.0065200000000000, -0.0030203900000000, 0.0033299000000000 ] - [ 0.0026526300000000, 0.0003033400000000, -0.0015366600000000 ] - [ 0.0014184600000000, -0.0018240300000000, -0.0018022500000000 ] - [ -0.0003103300000000, -0.0010410800000000, -0.0010870500000000 ] - [ 0.0007030700000000, -0.0008362400000000, -0.0038868900000000 ] - [ 0.0000708400000000, -0.0010276100000000, -0.0003698500000000 ] - [ -0.0006066600000000, -0.0022037800000000, 0.0007302800000000 ] - [ 0.0001356300000000, -0.0015060200000000, -0.0007559800000000 ] - [ -0.0422392300000000, 0.1295580200000000, -0.0939475200000000 ] - [ -0.0007643900000000, 0.0033556900000000, -0.0003440400000000 ] - [ 0.0002180800000000, -0.0016614200000000, 0.0007758800000000 ] - [ 0.0002351900000000, -0.0013778300000000, 0.0005913400000000 ] - [ -0.0002172800000000, -0.0062234900000000, -0.0079559500000000 ] - [ -0.0001497600000000, -0.0000645800000000, 0.0000187700000000 ] - [ -0.0001053900000000, -0.0018590700000000, 0.0002677400000000 ] - [ 0.0001672600000000, -0.0009115400000000, -0.0001849800000000 ] - [ -0.0004312400000000, -0.0009304000000000, 0.0027886100000000 ] - [ 0.0020761600000000, -0.0011749400000000, 0.0025278300000000 ] - [ 0.0007030400000000, -0.0017305900000000, 0.0002948500000000 ] - [ -0.0004026200000000, -0.0013596800000000, 0.0001298600000000 ] - [ 0.0007608000000000, 0.0016646600000000, 0.0004441900000000 ] - [ 0.0000631100000000, 0.0021857600000000, -0.0012906000000000 ] - [ -0.0002776200000000, -0.0019083600000000, -0.0010002900000000 ] - [ -0.0002886000000000, -0.0019343600000000, -0.0009664100000000 ] - [ -0.0000588600000000, 0.0017935200000000, -0.0001081600000000 ] - [ 0.0001374600000000, 0.0014507200000000, -0.0004163500000000 ] - [ 0.0000371700000000, -0.0034426300000000, -0.0000556700000000 ] - [ -0.0002046900000000, -0.0034480300000000, -0.0000515000000000 ] - [ -0.0042749900000000, 0.0018460600000000, 0.0036267500000000 ] - [ 0.0056444900000000, 0.0010808400000000, 0.0029237800000000 ] - [ 0.0003520800000000, -0.0037227200000000, -0.0002447900000000 ] - [ -0.0003417800000000, -0.0038741600000000, -0.0001626100000000 ] - [ -0.0009045500000000, -0.0042365900000000, -0.0014089300000000 ] - [ 0.0000400200000000, -0.0012581100000000, 0.0002629100000000 ] - [ -0.0000221500000000, -0.0040024600000000, 0.0022946100000000 ] - [ 0.0000282600000000, -0.0006911300000000, 0.0003396500000000 ] - [ -0.0117282200000000, 0.3963727600000000, 0.0274273200000000 ] - [ -0.0000202700000000, 0.0076246400000000, 0.0006887000000000 ] - [ 0.0000816200000000, -0.0032567600000000, -0.0002930700000000 ] - [ 0.0000468800000000, -0.0027897900000000, -0.0002744700000000 ] - [ -0.0019332500000000, 0.0029469600000000, 0.0000138700000000 ] - [ 0.0001805500000000, 0.0022258900000000, 0.0023698500000000 ] - [ 0.0002161400000000, -0.0010716500000000, 0.0004047600000000 ] - [ 0.0000241300000000, -0.0011420200000000, 0.0003335200000000 ] - [ -0.0029529400000000, 0.0001322200000000, 0.0002195300000000 ] - [ 0.0062895700000000, -0.0024890000000000, 0.0027026600000000 ] - [ 0.0006986500000000, -0.0006531500000000, -0.0006668900000000 ] - [ -0.0014997000000000, -0.0021194600000000, -0.0010238200000000 ] - [ -0.0013628400000000, -0.0012853500000000, -0.0024691800000000 ] - [ 0.0009148900000000, -0.0011454100000000, -0.0003870500000000 ] - [ 0.0013382700000000, -0.0023885000000000, 0.0000790100000000 ] - [ 0.0005170000000000, -0.0014903800000000, -0.0002796800000000 ] - [ 0.0866549700000000, 0.1206342300000000, 0.0142010900000000 ] - [ 0.0021032500000000, 0.0029632400000000, 0.0009222800000000 ] - [ -0.0008479800000000, -0.0023100500000000, 0.0004154400000000 ] - [ -0.0008536400000000, -0.0021248500000000, 0.0004065500000000 ] - [ 0.0041264400000000, -0.7555484000000000, -0.0018094800000000 ] - [ 0.0011343100000000, -0.0112371700000000, -0.0020430400000000 ] - [ 0.0008505600000000, 0.0050692700000000, -0.0005511100000000 ] - [ 0.0009267600000000, 0.0044368300000000, -0.0004147000000000 ] - [ 0.0026925100000000, 0.0062289900000000, 0.0103912800000000 ] - [ -0.0012637900000000, 0.0021178000000000, -0.0000138300000000 ] - [ -0.0008743600000000, 0.0062250800000000, -0.0016889900000000 ] - [ -0.0010755600000000, 0.0021310600000000, 0.0003338000000000 ] - [ 0.0078291000000000, 0.0014180000000000, -0.0077137900000000 ] - [ -0.0108740400000000, 0.0020876000000000, -0.0029763700000000 ] - [ -0.0027246300000000, 0.0048366200000000, 0.0015728000000000 ] - [ 0.0014439000000000, 0.0050771400000000, 0.0011119800000000 ] - [ 0.0028049800000000, -0.0032048300000000, -0.0008846800000000 ] - [ -0.0009505700000000, -0.0022946000000000, 0.0005622500000000 ] - [ 0.0007680600000000, 0.0046184800000000, 0.0001857900000000 ] - [ 0.0010993500000000, 0.0046246600000000, 0.0000196700000000 ] - [ -0.0070888300000000, -0.0040728400000000, 0.0033671700000000 ] - [ 0.0075400000000000, -0.0043711900000000, 0.0053427400000000 ] - [ 0.0001544300000000, 0.0022220900000000, -0.0002024900000000 ] - [ -0.0000393200000000, 0.0022358600000000, -0.0001898400000000 ] - [ 0.0005480900000000, 0.0022934500000000, 0.0004158100000000 ] - [ -0.0007184500000000, 0.0024186600000000, 0.0003328100000000 ] - [ -0.0047363100000000, 0.0034366000000000, -0.0017027300000000 ] - [ 0.0048512500000000, 0.0039678400000000, -0.0025919100000000 ] - [ -0.0000021400000000, -0.0036257400000000, -0.0000259800000000 ] - [ 0.0005069000000000, -0.0039406700000000, -0.0075958500000000 ] - [ -0.0000561000000000, 0.0015929100000000, 0.0000782000000000 ] - [ -0.0000756000000000, 0.0016878000000000, 0.0002114900000000 ] - [ 0.0001576200000000, 0.0037894800000000, 0.0060600500000000 ] - [ 0.0001422400000000, -0.0004586100000000, -0.0002924400000000 ] - [ 0.0000995700000000, 0.0018073500000000, -0.0006595900000000 ] - [ 0.0000664700000000, 0.0014669100000000, 0.0000263000000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023903500000000, 0.0070188700000000, 0.0005625000000000 ] - [ -0.0015284100000000, 0.0090436400000000, -0.0030845400000000 ] - [ -0.0000344200000000, -0.0012528800000000, -0.0003404300000000 ] - [ 0.0000330800000000, -0.0012828200000000, -0.0003329600000000 ] - [ -0.0011886600000000, -0.0009339300000000, 0.0081118100000000 ] - [ 0.0001391000000000, 0.0010054100000000, -0.0003303800000000 ] - [ -0.0000967900000000, -0.0021893800000000, -0.0000578700000000 ] - [ -0.0001061400000000, -0.0015845800000000, -0.0000433800000000 ] - [ 0.0003060800000000, -0.0203033600000000, -0.0006395600000000 ] - [ 0.0001724900000000, 0.0012389900000000, -0.0001687900000000 ] - [ 0.0001203800000000, -0.0027987000000000, 0.0000397900000000 ] - [ 0.0000453100000000, -0.0017474700000000, 0.0000993800000000 ] - [ 0.0003769300000000, -0.0006013500000000, 0.0005241500000000 ] - [ -0.0004130400000000, -0.0005763300000000, 0.0003644900000000 ] - [ -0.0000124000000000, 0.0000129800000000, 0.0003332500000000 ] - [ 0.0000672100000000, -0.0001080600000000, 0.0003932300000000 ] - [ 0.0379188000000000, -0.1015978600000000, -0.0515487100000000 ] - [ 0.0017734900000000, -0.0034980100000000, 0.0002255400000000 ] - [ -0.0003117600000000, 0.0011617200000000, 0.0009226300000000 ] - [ -0.0002967400000000, 0.0010183500000000, 0.0009307800000000 ] - [ 0.0017993600000000, -0.0018959100000000, -0.0008163900000000 ] - [ -0.0014670900000000, -0.0016797400000000, 0.0015811300000000 ] - [ -0.0001861400000000, 0.0020973000000000, 0.0004790700000000 ] - [ 0.0000157200000000, 0.0020110300000000, 0.0003520100000000 ] - [ 0.0068835100000000, 0.0040658000000000, -0.0046222500000000 ] - [ -0.0022765400000000, 0.0007506400000000, 0.0002354700000000 ] - [ -0.0010579800000000, 0.0028876500000000, 0.0005119600000000 ] - [ 0.0006908200000000, 0.0020955600000000, -0.0002112000000000 ] - [ -0.0003298700000000, -0.0002090700000000, 0.0025919800000000 ] - [ 0.0003016300000000, -0.0000149500000000, -0.0009284000000000 ] - [ 0.0009851200000000, 0.0011602700000000, -0.0020378700000000 ] - [ 0.0002396200000000, 0.0004547500000000, -0.0005404500000000 ] - [ 0.0434312500000000, -0.1290222400000000, 0.0964340600000000 ] - [ 0.0006705100000000, -0.0028619500000000, 0.0000277600000000 ] - [ -0.0003118000000000, 0.0021722500000000, -0.0011009700000000 ] - [ -0.0003290100000000, 0.0018881000000000, -0.0009180700000000 ] - [ 0.0003071400000000, 0.0067296800000000, 0.0082682400000000 ] - [ 0.0002454600000000, 0.0005798100000000, 0.0003066100000000 ] - [ 0.0001982500000000, 0.0023728400000000, 0.0000469900000000 ] - [ -0.0000754900000000, 0.0014158400000000, 0.0005072600000000 ] - [ 0.0005237600000000, 0.0004256700000000, -0.0024602500000000 ] - [ -0.0019819800000000, 0.0006733700000000, -0.0022063700000000 ] - [ -0.0006154100000000, 0.0012289600000000, 0.0000326900000000 ] - [ 0.0005028300000000, 0.0008527500000000, 0.0002018100000000 ] - [ -0.0008493400000000, -0.0021795800000000, -0.0007709500000000 ] - [ -0.0001541000000000, -0.0027035900000000, 0.0009610900000000 ] - [ 0.0001849800000000, 0.0014083500000000, 0.0006782800000000 ] - [ 0.0001960600000000, 0.0014350400000000, 0.0006457900000000 ] - [ 0.0000557000000000, -0.0025777700000000, -0.0002295500000000 ] - [ -0.0001329000000000, -0.0022380300000000, 0.0000770200000000 ] - [ -0.0000357700000000, 0.0026990100000000, -0.0002847800000000 ] - [ 0.0002056600000000, 0.0027055600000000, -0.0002893700000000 ] - [ 0.0042709500000000, -0.0026040500000000, -0.0032835900000000 ] - [ -0.0056354700000000, -0.0018365700000000, -0.0025897400000000 ] - [ -0.0003551500000000, 0.0029810200000000, 0.0005877400000000 ] - [ 0.0003473900000000, 0.0031325700000000, 0.0005032900000000 ] - [ 0.0009050200000000, 0.0050081500000000, 0.0017506400000000 ] - [ -0.0000414500000000, 0.0020249900000000, 0.0000779300000000 ] - [ 0.0000216500000000, 0.0047758600000000, -0.0019797000000000 ] - [ -0.0000285100000000, 0.0014380700000000, 0.0000013900000000 ] - [ 0.0105833400000000, -0.3673056300000000, -0.0247787400000000 ] - [ 0.0000185700000000, -0.0068717800000000, -0.0010291400000000 ] - [ -0.0000832200000000, 0.0040240000000000, -0.0000453000000000 ] - [ -0.0000478900000000, 0.0035548800000000, -0.0000643000000000 ] - [ 0.0012688000000000, -0.0019790000000000, 0.0007745900000000 ] - [ -0.0008334700000000, -0.0012628400000000, -0.0015632900000000 ] - [ -0.0008791700000000, 0.0020562900000000, 0.0003842400000000 ] - [ -0.0006868500000000, 0.0021264300000000, 0.0004548900000000 ] - [ 0.0036137800000000, 0.0008475100000000, -0.0010063500000000 ] - [ -0.0056151600000000, 0.0034691800000000, -0.0034908900000000 ] - [ -0.0000434000000000, 0.0016312600000000, -0.0001181500000000 ] - [ 0.0021815200000000, 0.0031157000000000, 0.0002440100000000 ] - [ 0.0020207500000000, 0.0003163200000000, 0.0016822700000000 ] - [ -0.0002554300000000, 0.0001764300000000, -0.0003993200000000 ] - [ -0.0006826900000000, 0.0014160400000000, -0.0008712400000000 ] - [ 0.0001466600000000, 0.0005108300000000, -0.0005083600000000 ] - [ -0.0893820300000000, -0.1212573200000000, -0.0137103300000000 ] - [ -0.0027657500000000, -0.0039544300000000, -0.0001339900000000 ] - [ 0.0001885000000000, 0.0013377600000000, 0.0003724000000000 ] - [ 0.0001933900000000, 0.0011516400000000, 0.0003810000000000 ] - [ -0.0004715200000000, 0.7256240500000000, -0.0040312000000000 ] - [ 0.0006723200000000, 0.0109823500000000, 0.0016177100000000 ] - [ 0.0009464500000000, -0.0053499000000000, 0.0001318200000000 ] - [ 0.0008716300000000, -0.0047143600000000, -0.0000039600000000 ] - [ -0.0044833900000000, -0.0065106200000000, -0.0099650300000000 ] - [ -0.0005328200000000, -0.0024000000000000, 0.0004308600000000 ] - [ -0.0009197000000000, -0.0065164700000000, 0.0021256200000000 ] - [ -0.0007217700000000, -0.0023886100000000, 0.0000860400000000 ] - [ -0.0096197100000000, -0.0011397800000000, 0.0081179000000000 ] - [ 0.0090608200000000, -0.0018165700000000, 0.0034037700000000 ] - [ 0.0009452700000000, -0.0045875600000000, -0.0011678300000000 ] - [ -0.0032728100000000, -0.0048296200000000, -0.0007027500000000 ] - [ -0.0010006800000000, 0.0035129800000000, 0.0004606100000000 ] - [ 0.0027316300000000, 0.0026086100000000, -0.0009891000000000 ] - [ 0.0010293900000000, -0.0043685100000000, -0.0006055900000000 ] - [ 0.0006979500000000, -0.0043751800000000, -0.0004407400000000 ] - [ 0.0071920300000000, 0.0045563800000000, -0.0035641500000000 ] - [ -0.0073893800000000, 0.0048596200000000, -0.0055305800000000 ] - [ -0.0000368800000000, -0.0017348500000000, -0.0000102600000000 ] - [ 0.0001594000000000, -0.0017484700000000, -0.0000230400000000 ] - [ -0.0006665400000000, -0.0018065700000000, -0.0002001800000000 ] - [ 0.0005998800000000, -0.0019324200000000, -0.0001177900000000 ] - [ 0.0046561200000000, -0.0029395100000000, 0.0019337300000000 ] - [ -0.0050120300000000, -0.0034755900000000, 0.0028319700000000 ] - [ -0.0001155600000000, 0.0031294400000000, 0.0002356300000000 ] - [ -0.0006301600000000, 0.0034457700000000, 0.0077694900000000 ] - [ -0.0000626400000000, -0.0020909000000000, 0.0001356100000000 ] - [ -0.0000430200000000, -0.0021863100000000, 0.0000004900000000 ] - [ -0.0000471000000000, -0.0042924600000000, -0.0063364500000000 ] - [ -0.0000224300000000, -0.0000210500000000, 0.0000793100000000 ] - [ 0.0000191400000000, -0.0023054100000000, 0.0004443400000000 ] - [ 0.0000526100000000, -0.0019644400000000, -0.0002414600000000 ]- atom: 81 displacement: [ -0.0050093872123782, 0.0000000000000000, 0.0086548275405384 ] forces: - [ -0.0213831200000000, -0.0050451200000000, 0.0062500500000000 ] - [ -0.0016594100000000, 0.0029328100000000, -0.0053939000000000 ] - [ -0.0000687400000000, 0.0004648600000000, -0.0002099600000000 ] - [ -0.0000451500000000, 0.0002804800000000, -0.0002248600000000 ] - [ -0.0006362400000000, -0.0050454500000000, 0.0142091500000000 ] - [ 0.0005789400000000, -0.0002140300000000, 0.0009665100000000 ] - [ -0.0000540500000000, -0.0002691500000000, -0.0001823100000000 ] - [ -0.0000509100000000, -0.0004423300000000, -0.0001596500000000 ] - [ 0.0001275300000000, 0.0016908100000000, 0.0004383100000000 ] - [ -0.0007019400000000, -0.0001654600000000, -0.0003735000000000 ] - [ 0.0005147500000000, -0.0005941800000000, -0.0006977800000000 ] - [ -0.0002556300000000, -0.0004507800000000, -0.0000128000000000 ] - [ -0.0003995900000000, 0.0000674500000000, 0.0010308400000000 ] - [ 0.0005211000000000, 0.0003800100000000, 0.0002598700000000 ] - [ -0.0008272400000000, 0.0009416800000000, 0.0012153800000000 ] - [ 0.0009559300000000, 0.0003776600000000, 0.0008108400000000 ] - [ -0.1898332100000000, 0.0610968600000000, 0.2655707300000000 ] - [ 0.0042323800000000, -0.0006362200000000, -0.0003732900000000 ] - [ -0.0003679500000000, -0.0004052700000000, 0.0008910300000000 ] - [ -0.0001162700000000, -0.0004577900000000, 0.0006354900000000 ] - [ 0.0071248800000000, 0.0018304800000000, -0.0096767100000000 ] - [ -0.0020729900000000, 0.0008434900000000, -0.0010823800000000 ] - [ 0.0000011300000000, 0.0006782100000000, 0.0003982200000000 ] - [ -0.0002570900000000, 0.0005707400000000, 0.0006634400000000 ] - [ -0.0021492700000000, 0.0016036200000000, 0.0021946500000000 ] - [ 0.0004591100000000, 0.0000277200000000, -0.0003642400000000 ] - [ 0.0002799500000000, -0.0000880600000000, 0.0005028800000000 ] - [ -0.0001507100000000, 0.0012396800000000, 0.0002601800000000 ] - [ 0.0006780800000000, -0.0007422900000000, -0.0014774600000000 ] - [ 0.0001739800000000, 0.0006013900000000, -0.0022666300000000 ] - [ 0.0014952900000000, 0.0010314100000000, -0.0023986900000000 ] - [ 0.0003197200000000, -0.0010049600000000, -0.0022571800000000 ] - [ 0.0161605900000000, -0.0628018200000000, 0.2040561000000000 ] - [ 0.0034737500000000, -0.0002709500000000, 0.0017849500000000 ] - [ -0.0000914200000000, 0.0002958300000000, -0.0000375100000000 ] - [ 0.0000498800000000, 0.0002972300000000, -0.0001334900000000 ] - [ -0.0002866100000000, -0.0006562900000000, -0.0002967300000000 ] - [ -0.0002389200000000, -0.0003491400000000, -0.0005349200000000 ] - [ 0.0001239100000000, 0.0019610100000000, 0.0004660500000000 ] - [ -0.0002033000000000, 0.0003293800000000, -0.0006706100000000 ] - [ -0.0002868800000000, 0.0024011200000000, -0.0002010600000000 ] - [ 0.0002984500000000, -0.0010224000000000, 0.0008802300000000 ] - [ 0.0011637200000000, -0.0019853900000000, 0.0009060000000000 ] - [ -0.0002521900000000, -0.0003069600000000, 0.0003715700000000 ] - [ 0.0030445000000000, -0.0020261300000000, -0.0099270200000000 ] - [ -0.0039682300000000, -0.0013348700000000, -0.0022119400000000 ] - [ 0.0000150200000000, -0.0001848200000000, -0.0002709400000000 ] - [ -0.0001538800000000, -0.0002388300000000, -0.0002017300000000 ] - [ 0.0020373900000000, -0.0006047600000000, -0.0039094100000000 ] - [ -0.0016357200000000, 0.0006477900000000, -0.0016293200000000 ] - [ 0.0001113700000000, -0.0000498200000000, -0.0003916400000000 ] - [ -0.0001159100000000, -0.0003440600000000, -0.0001963800000000 ] - [ 0.0022969400000000, 0.0099460800000000, 0.0010775600000000 ] - [ 0.0001194500000000, -0.0025790000000000, 0.0015413600000000 ] - [ 0.0001878300000000, -0.0012787000000000, 0.0004819600000000 ] - [ -0.0002749700000000, -0.0001850000000000, 0.0002966700000000 ] - [ 0.0000547500000000, -0.0003195300000000, -0.0000451600000000 ] - [ 0.0002452600000000, 0.0005880800000000, -0.0001874300000000 ] - [ 0.0002273600000000, 0.0061367500000000, -0.0024995700000000 ] - [ 0.0001180600000000, 0.0003630200000000, -0.0010513700000000 ] - [ -0.0414272900000000, 0.0284038000000000, 0.0726986800000000 ] - [ 0.0020423000000000, 0.0012593200000000, 0.0005628800000000 ] - [ -0.0001174300000000, 0.0006016200000000, 0.0000449400000000 ] - [ 0.0001126800000000, 0.0004980500000000, -0.0001096300000000 ] - [ 0.0034629600000000, -0.0004888700000000, -0.0043144600000000 ] - [ -0.0041564700000000, 0.0013129400000000, -0.0037734500000000 ] - [ -0.0002830700000000, 0.0005651700000000, 0.0003075700000000 ] - [ -0.0004597100000000, 0.0005810900000000, 0.0003293900000000 ] - [ 0.0023134700000000, 0.0034341800000000, 0.0007643600000000 ] - [ -0.0000506900000000, -0.0002457100000000, 0.0001800600000000 ] - [ 0.0010630400000000, 0.0001813400000000, 0.0001324700000000 ] - [ -0.0007789000000000, 0.0002370900000000, 0.0006291500000000 ] - [ 0.0004048000000000, -0.0011828100000000, -0.0008378600000000 ] - [ 0.0009063900000000, -0.0006643300000000, -0.0014462800000000 ] - [ -0.0008432500000000, 0.0011483300000000, -0.0008956100000000 ] - [ 0.0008218600000000, -0.0004583400000000, -0.0010275900000000 ] - [ -0.1227709600000000, -0.0332848200000000, 0.0589878200000000 ] - [ 0.0080567100000000, 0.0002789200000000, 0.0038833800000000 ] - [ -0.0004097500000000, -0.0004463300000000, 0.0004643100000000 ] - [ -0.0001738500000000, -0.0003795400000000, 0.0004677400000000 ] - [ 0.3468887500000000, 0.0056918700000000, -0.6186993700000000 ] - [ -0.0093394200000000, -0.0018311000000000, -0.0014899900000000 ] - [ 0.0011465900000000, -0.0003968900000000, -0.0005616700000000 ] - [ 0.0006412800000000, -0.0003172500000000, -0.0002765400000000 ] - [ -0.0012483100000000, 0.0015388200000000, 0.0019004000000000 ] - [ -0.0019102200000000, -0.0003204300000000, 0.0024634700000000 ] - [ -0.0011661000000000, -0.0071512500000000, 0.0019414900000000 ] - [ -0.0018304600000000, -0.0001216900000000, 0.0025141300000000 ] - [ 0.0007503700000000, -0.0110615400000000, -0.0040860600000000 ] - [ -0.0007809800000000, 0.0023510500000000, -0.0004061600000000 ] - [ -0.0022060700000000, 0.0022429700000000, -0.0019004700000000 ] - [ 0.0005437500000000, -0.0002617200000000, -0.0007847300000000 ] - [ -0.0077203700000000, 0.0016370500000000, 0.0172058600000000 ] - [ 0.0068270300000000, -0.0014751800000000, 0.0059651400000000 ] - [ 0.0006767800000000, -0.0002736700000000, 0.0001411600000000 ] - [ 0.0011302800000000, 0.0000341000000000, -0.0001305500000000 ] - [ -0.0059426200000000, 0.0050750400000000, 0.0028928400000000 ] - [ 0.0036320600000000, 0.0027150300000000, -0.0025097000000000 ] - [ -0.0001381600000000, -0.0001044300000000, -0.0001266100000000 ] - [ 0.0002354300000000, 0.0000258200000000, -0.0003344400000000 ] - [ 0.0000686800000000, 0.0001607000000000, -0.0001746400000000 ] - [ -0.0001928200000000, 0.0004584800000000, 0.0001502000000000 ] - [ 0.0023284900000000, -0.0010833300000000, -0.0032631500000000 ] - [ -0.0047975000000000, -0.0044579500000000, 0.0020333400000000 ] - [ -0.0013658700000000, -0.0001646300000000, 0.0011001000000000 ] - [ 0.0034348500000000, -0.0080655500000000, 0.0067792300000000 ] - [ -0.0001795700000000, -0.0004309200000000, 0.0003805600000000 ] - [ 0.0000868600000000, 0.0000716600000000, 0.0001536000000000 ] - [ 0.0053789400000000, 0.0075018300000000, 0.0048092400000000 ] - [ -0.0014409800000000, 0.0001585800000000, 0.0007063100000000 ] - [ 0.0003558200000000, -0.0006144400000000, -0.0001620100000000 ] - [ -0.0002328100000000, -0.0004082300000000, 0.0001087100000000 ]- atom: 81 displacement: [ 0.0050093872123782, 0.0000000000000000, -0.0086548275405384 ] forces: - [ 0.0214600300000000, 0.0057361000000000, -0.0066982300000000 ] - [ 0.0015465500000000, -0.0022170800000000, 0.0049869900000000 ] - [ -0.0000430800000000, 0.0002453800000000, -0.0001759600000000 ] - [ -0.0000671500000000, 0.0004245400000000, -0.0001621600000000 ] - [ 0.0005832600000000, 0.0042669900000000, -0.0144766900000000 ] - [ -0.0007023900000000, -0.0004994800000000, -0.0013599400000000 ] - [ -0.0000558400000000, -0.0004321200000000, -0.0002085900000000 ] - [ -0.0000589900000000, -0.0002611200000000, -0.0002307500000000 ] - [ -0.0000123500000000, -0.0023502100000000, -0.0000581100000000 ] - [ 0.0008141000000000, -0.0005420300000000, 0.0007611200000000 ] - [ -0.0003995200000000, -0.0001036800000000, 0.0010814700000000 ] - [ 0.0003655100000000, -0.0002490800000000, 0.0003999800000000 ] - [ 0.0005096900000000, 0.0006433700000000, -0.0006414500000000 ] - [ -0.0004118600000000, 0.0003263100000000, 0.0001315800000000 ] - [ 0.0009346800000000, -0.0002445100000000, -0.0008211300000000 ] - [ -0.0008435500000000, 0.0003296000000000, -0.0004203100000000 ] - [ 0.2042298800000000, -0.0689813300000000, -0.2833337700000000 ] - [ -0.0046014600000000, -0.0004062400000000, 0.0016752800000000 ] - [ -0.0000011300000000, -0.0006448300000000, 0.0004056900000000 ] - [ -0.0002533300000000, -0.0005918500000000, 0.0006622100000000 ] - [ -0.0074350600000000, -0.0007578300000000, 0.0108927200000000 ] - [ 0.0017049400000000, 0.0002075500000000, 0.0023932500000000 ] - [ -0.0003699200000000, 0.0003669700000000, 0.0008992300000000 ] - [ -0.0001126500000000, 0.0004744500000000, 0.0006346100000000 ] - [ 0.0025279900000000, -0.0005606300000000, -0.0035070700000000 ] - [ -0.0000945100000000, 0.0010216100000000, -0.0009238200000000 ] - [ 0.0000957000000000, 0.0011212900000000, -0.0018101500000000 ] - [ 0.0005167000000000, -0.0001914900000000, -0.0015519700000000 ] - [ -0.0003134300000000, -0.0003095000000000, 0.0001795100000000 ] - [ 0.0001987400000000, -0.0016526100000000, 0.0009740400000000 ] - [ -0.0011298200000000, -0.0020751100000000, 0.0011031200000000 ] - [ 0.0000524900000000, -0.0000442600000000, 0.0009568500000000 ] - [ -0.0124550000000000, 0.0602838400000000, -0.1996841600000000 ] - [ -0.0035472500000000, 0.0007790400000000, -0.0020914000000000 ] - [ -0.0000013300000000, 0.0002081900000000, -0.0002790200000000 ] - [ -0.0001426800000000, 0.0002074800000000, -0.0001848100000000 ] - [ 0.0003712400000000, 0.0011510200000000, 0.0006080500000000 ] - [ 0.0003390600000000, 0.0008596400000000, 0.0008591900000000 ] - [ -0.0000322100000000, -0.0014486200000000, -0.0001397800000000 ] - [ 0.0003040100000000, 0.0001753600000000, 0.0009954000000000 ] - [ 0.0003818000000000, -0.0029203700000000, 0.0005218500000000 ] - [ -0.0002074700000000, 0.0005200400000000, -0.0005629500000000 ] - [ -0.0010687000000000, 0.0014758300000000, -0.0005943400000000 ] - [ 0.0003425400000000, -0.0002039300000000, -0.0000501700000000 ] - [ -0.0031384800000000, 0.0015318700000000, 0.0095922900000000 ] - [ 0.0038754300000000, 0.0008403700000000, 0.0018872700000000 ] - [ -0.0001095800000000, -0.0003270700000000, -0.0000532400000000 ] - [ 0.0000592800000000, -0.0002718100000000, -0.0001205400000000 ] - [ -0.0020239000000000, -0.0001213000000000, 0.0035525400000000 ] - [ 0.0016317700000000, -0.0014005600000000, 0.0012913200000000 ] - [ -0.0001091700000000, -0.0007186300000000, 0.0000525100000000 ] - [ 0.0001177200000000, -0.0004211900000000, -0.0001433900000000 ] - [ -0.0023103500000000, -0.0107740300000000, -0.0007511000000000 ] - [ -0.0001320300000000, 0.0018350600000000, -0.0012074800000000 ] - [ -0.0001866800000000, 0.0005082500000000, -0.0001483900000000 ] - [ 0.0002713100000000, -0.0005827200000000, 0.0000400200000000 ] - [ -0.0000601200000000, 0.0010713700000000, 0.0003827600000000 ] - [ -0.0002458100000000, 0.0001659300000000, 0.0005293700000000 ] - [ -0.0002416000000000, -0.0053501700000000, 0.0028400400000000 ] - [ -0.0001107700000000, 0.0004038000000000, 0.0013927800000000 ] - [ 0.0417366200000000, -0.0292154600000000, -0.0735155300000000 ] - [ -0.0020350800000000, -0.0004856600000000, -0.0008944200000000 ] - [ 0.0001170700000000, 0.0001538400000000, -0.0003810200000000 ] - [ -0.0001115800000000, 0.0002582500000000, -0.0002268700000000 ] - [ -0.0041077200000000, 0.0014744200000000, 0.0050961500000000 ] - [ 0.0034625500000000, -0.0003268300000000, 0.0045520100000000 ] - [ -0.0003767300000000, 0.0004074500000000, 0.0004781300000000 ] - [ -0.0002005900000000, 0.0003915900000000, 0.0004560500000000 ] - [ -0.0016561400000000, -0.0024704300000000, -0.0015534200000000 ] - [ 0.0007112600000000, 0.0012284800000000, -0.0009669500000000 ] - [ -0.0003966500000000, 0.0007893800000000, -0.0009213400000000 ] - [ 0.0014329300000000, 0.0007306300000000, -0.0014153700000000 ] - [ 0.0002474900000000, 0.0002090400000000, 0.0000514800000000 ] - [ -0.0002345900000000, -0.0003194500000000, 0.0006615200000000 ] - [ 0.0014966400000000, -0.0021192300000000, 0.0001108300000000 ] - [ -0.0001526100000000, -0.0005163100000000, 0.0002429100000000 ] - [ 0.1211582200000000, 0.0316405300000000, -0.0593270600000000 ] - [ -0.0087246300000000, -0.0012485000000000, -0.0031095700000000 ] - [ -0.0002521300000000, -0.0005312500000000, 0.0003214700000000 ] - [ -0.0004873600000000, -0.0005982900000000, 0.0003177800000000 ] - [ -0.3631330100000000, 0.0061503600000000, 0.6343670400000000 ] - [ 0.0111302300000000, 0.0015679000000000, 0.0010456600000000 ] - [ 0.0006510600000000, 0.0001466100000000, 0.0001406000000000 ] - [ 0.0011568300000000, 0.0000659400000000, -0.0001445500000000 ] - [ -0.0005322300000000, -0.0017854600000000, -0.0014682800000000 ] - [ 0.0000977000000000, 0.0000710700000000, -0.0020560400000000 ] - [ -0.0006254500000000, 0.0068722200000000, -0.0015285700000000 ] - [ 0.0000171200000000, -0.0001409700000000, -0.0020983200000000 ] - [ -0.0025628500000000, 0.0113815200000000, 0.0045262700000000 ] - [ -0.0010093300000000, -0.0021132700000000, 0.0008183200000000 ] - [ 0.0003955500000000, -0.0019668200000000, 0.0023391800000000 ] - [ -0.0023289600000000, 0.0005310100000000, 0.0011995500000000 ] - [ 0.0094581700000000, -0.0014338700000000, -0.0175475100000000 ] - [ -0.0049946500000000, 0.0017120600000000, -0.0064031600000000 ] - [ 0.0011220100000000, 0.0005428100000000, -0.0005575100000000 ] - [ 0.0006691700000000, 0.0002320700000000, -0.0002874500000000 ] - [ 0.0059962900000000, -0.0045295200000000, -0.0030962200000000 ] - [ -0.0035170600000000, -0.0022386100000000, 0.0022841000000000 ] - [ 0.0002560700000000, 0.0005988200000000, -0.0000894200000000 ] - [ -0.0001169100000000, 0.0004715000000000, 0.0001175200000000 ] - [ -0.0001867000000000, 0.0003345400000000, 0.0003904200000000 ] - [ 0.0000743400000000, 0.0000380200000000, 0.0000638300000000 ] - [ -0.0024513800000000, 0.0015784100000000, 0.0034674900000000 ] - [ 0.0046634900000000, 0.0049080100000000, -0.0018288300000000 ] - [ 0.0012559300000000, -0.0003275800000000, -0.0008802900000000 ] - [ -0.0035795700000000, 0.0076182600000000, -0.0066202600000000 ] - [ 0.0000611500000000, -0.0000598400000000, -0.0001639300000000 ] - [ -0.0002047700000000, -0.0005607600000000, 0.0000628500000000 ] - [ -0.0052693700000000, -0.0080292200000000, -0.0050310100000000 ] - [ 0.0015612800000000, -0.0006563200000000, -0.0009141900000000 ] - [ -0.0002389000000000, 0.0001245300000000, -0.0000524800000000 ] - [ 0.0003525100000000, -0.0000814800000000, -0.0003237300000000 ]- atom: 97 displacement: [ 0.0099999647318853, 0.0000000000000000, 0.0000265586341840 ] forces: - [ 0.0010169300000000, 0.0003565500000000, 0.0000911100000000 ] - [ -0.0017071500000000, 0.0003816700000000, -0.0004914100000000 ] - [ -0.0000352300000000, 0.0003494500000000, -0.0001865300000000 ] - [ -0.0000776100000000, 0.0003475100000000, -0.0002028300000000 ] - [ 0.0006200700000000, -0.0017127400000000, 0.0007423500000000 ] - [ 0.0006943200000000, 0.0012443300000000, -0.0014365700000000 ] - [ -0.0000558100000000, 0.0001378800000000, -0.0002037200000000 ] - [ -0.0000650200000000, -0.0008029300000000, -0.0001974300000000 ] - [ 0.0021300200000000, 0.0016983300000000, -0.0020501900000000 ] - [ 0.0020610900000000, -0.0026694700000000, 0.0025444800000000 ] - [ 0.0000673000000000, -0.0004016500000000, 0.0001722200000000 ] - [ 0.0000456000000000, -0.0002957500000000, 0.0002206400000000 ] - [ -0.0012568400000000, 0.0003598700000000, 0.0000156000000000 ] - [ 0.0008890200000000, 0.0003593800000000, 0.0003870100000000 ] - [ 0.0000251400000000, 0.0002850000000000, 0.0001833400000000 ] - [ 0.0000945400000000, 0.0003642600000000, 0.0002048600000000 ] - [ -0.0017969000000000, 0.0008292100000000, 0.0026559500000000 ] - [ 0.0007189200000000, -0.0018512400000000, -0.0017793600000000 ] - [ -0.0002091500000000, -0.0005061400000000, 0.0007612600000000 ] - [ -0.0001623800000000, -0.0005355200000000, 0.0005429700000000 ] - [ 0.0030658800000000, -0.0009251100000000, 0.0007972600000000 ] - [ -0.0012890300000000, 0.0002498700000000, 0.0013671800000000 ] - [ 0.0000239500000000, 0.0004696800000000, 0.0005284300000000 ] - [ -0.0003812500000000, 0.0005925300000000, 0.0007636600000000 ] - [ -0.0008359500000000, 0.0003711400000000, 0.0000152700000000 ] - [ 0.0024892400000000, 0.0004780800000000, -0.0018870200000000 ] - [ 0.0000672400000000, 0.0005598200000000, -0.0006219900000000 ] - [ 0.0003095300000000, 0.0004889500000000, -0.0006820700000000 ] - [ 0.0000218900000000, -0.0015827900000000, -0.0024906500000000 ] - [ -0.0009401200000000, -0.0002392000000000, 0.0007687100000000 ] - [ 0.0002555000000000, -0.0004072200000000, -0.0008001600000000 ] - [ 0.0000912200000000, -0.0006628000000000, -0.0004779400000000 ] - [ -0.0013599900000000, 0.0019282500000000, 0.0000436700000000 ] - [ 0.0001889500000000, -0.0007522500000000, -0.0011890300000000 ] - [ -0.0000729600000000, 0.0001180300000000, 0.0000105600000000 ] - [ -0.0000184900000000, 0.0003807100000000, -0.0003159300000000 ] - [ 0.0017051600000000, 0.0005565500000000, -0.0016744800000000 ] - [ -0.0015651500000000, 0.0024968700000000, 0.0015560600000000 ] - [ 0.0000894300000000, 0.0003844400000000, 0.0001816700000000 ] - [ 0.0000119800000000, 0.0001102700000000, 0.0001511900000000 ] - [ 0.0000133800000000, -0.0002415300000000, 0.0003854300000000 ] - [ 0.0003389900000000, -0.0003136700000000, -0.0004988900000000 ] - [ -0.0000251500000000, -0.0001964300000000, 0.0001146000000000 ] - [ 0.0001207200000000, -0.0002937000000000, 0.0001845300000000 ] - [ 0.0006835200000000, -0.0001708300000000, -0.0009803800000000 ] - [ -0.0001968600000000, -0.0002999400000000, 0.0000693700000000 ] - [ 0.0000177400000000, -0.0002281100000000, -0.0001548700000000 ] - [ -0.0001146200000000, -0.0002634700000000, -0.0001680500000000 ] - [ 0.0009389200000000, -0.0000992800000000, -0.0007530200000000 ] - [ -0.0002711600000000, -0.0004006900000000, -0.0000192600000000 ] - [ 0.0003090300000000, -0.0003331900000000, -0.0001670600000000 ] - [ -0.0002755400000000, -0.0003727800000000, -0.0001786000000000 ] - [ -0.0006055000000000, -0.0003590800000000, 0.0002198700000000 ] - [ 0.0013723600000000, -0.0007052500000000, -0.0001024200000000 ] - [ -0.0000552700000000, -0.0003774200000000, 0.0001610900000000 ] - [ 0.0000515300000000, -0.0003715900000000, 0.0001679900000000 ] - [ -0.0006593400000000, -0.0020203700000000, -0.0005582600000000 ] - [ -0.0002006700000000, 0.0024448700000000, 0.0004853900000000 ] - [ -0.0000414700000000, 0.0009441500000000, 0.0000128300000000 ] - [ -0.0000142500000000, -0.0002416400000000, 0.0003899000000000 ] - [ -0.0000831600000000, 0.0027747400000000, 0.0009874600000000 ] - [ 0.0005585500000000, -0.0014905100000000, -0.0009641500000000 ] - [ 0.0000135700000000, 0.0003367000000000, -0.0001217100000000 ] - [ -0.0000095800000000, 0.0004242800000000, -0.0002079100000000 ] - [ 0.0023723200000000, -0.0008071700000000, 0.0014119200000000 ] - [ -0.0013667400000000, 0.0008313100000000, 0.0000513400000000 ] - [ -0.0001180500000000, 0.0005256700000000, 0.0004457900000000 ] - [ -0.0005695100000000, 0.0004519000000000, 0.0003303400000000 ] - [ -0.0005596900000000, 0.0005839700000000, -0.0007825000000000 ] - [ 0.0019984500000000, 0.0002191600000000, 0.0004020000000000 ] - [ 0.0001800800000000, 0.0003949000000000, -0.0004309100000000 ] - [ 0.0004820900000000, 0.0005896300000000, -0.0003585500000000 ] - [ -0.0017698000000000, -0.0007617900000000, -0.0015005400000000 ] - [ 0.0015959100000000, -0.0012575700000000, -0.0012006200000000 ] - [ 0.0001927400000000, -0.0003517800000000, -0.0004348400000000 ] - [ 0.0004938400000000, -0.0006219200000000, -0.0003423400000000 ] - [ 0.0004130000000000, 0.0011171500000000, 0.0016002500000000 ] - [ -0.0030657200000000, -0.0020244700000000, -0.0007480300000000 ] - [ -0.0002879300000000, -0.0005071900000000, 0.0004428100000000 ] - [ -0.0003725000000000, -0.0004672600000000, 0.0003442600000000 ] - [ 0.0048975100000000, -0.0072813700000000, -0.0048171100000000 ] - [ 0.0060688200000000, 0.0073211200000000, 0.0068917500000000 ] - [ 0.0008468900000000, -0.0000308300000000, -0.0004678300000000 ] - [ 0.0009446800000000, -0.0002262700000000, 0.0000187000000000 ] - [ 0.0034541900000000, 0.0045912700000000, 0.0054827400000000 ] - [ 0.0018272100000000, -0.0050367500000000, -0.0036624600000000 ] - [ -0.0008927600000000, -0.0007331600000000, 0.0003604200000000 ] - [ -0.0009401600000000, 0.0005315900000000, 0.0000322600000000 ] - [ 0.0006003700000000, 0.0001823100000000, -0.0004381600000000 ] - [ -0.0050106900000000, 0.0006620800000000, 0.0019229400000000 ] - [ -0.0006059800000000, 0.0001283900000000, 0.0002413000000000 ] - [ -0.0011902400000000, 0.0001098100000000, 0.0002104500000000 ] - [ -0.0050506400000000, 0.0000193200000000, 0.0024920600000000 ] - [ 0.0025925800000000, 0.0000430100000000, -0.0009570500000000 ] - [ 0.0005146300000000, 0.0000871100000000, -0.0000884500000000 ] - [ 0.0013104400000000, 0.0001194800000000, -0.0003088400000000 ] - [ -0.0182726800000000, 0.0011882000000000, -0.0025219300000000 ] - [ 0.0025755200000000, 0.0002549700000000, -0.0001257900000000 ] - [ -0.0000000800000000, 0.0002444500000000, -0.0001071400000000 ] - [ 0.0001195600000000, 0.0002465800000000, -0.0001076800000000 ] - [ 0.0006002400000000, 0.0001708000000000, 0.0001154200000000 ] - [ -0.0009875600000000, 0.0003505200000000, 0.0000520000000000 ] - [ 0.0006009000000000, 0.0003132300000000, 0.0000652100000000 ] - [ -0.0009869200000000, 0.0001125300000000, 0.0000710300000000 ] - [ 0.0002993500000000, -0.0005822300000000, 0.0015612400000000 ] - [ 0.0000991900000000, 0.0000798900000000, -0.0013253600000000 ] - [ -0.0000582200000000, -0.0002397000000000, 0.0001426200000000 ] - [ -0.0000616400000000, -0.0002559000000000, 0.0000722900000000 ] - [ 0.0000391700000000, -0.0004556900000000, -0.0004946500000000 ] - [ 0.0001526200000000, -0.0000236900000000, 0.0003063300000000 ] - [ 0.0000686400000000, -0.0003753000000000, -0.0004270900000000 ] - [ 0.0001069100000000, -0.0001294000000000, 0.0002583700000000 ]- atom: 97 displacement: [ -0.0099999647318853, 0.0000000000000000, -0.0000265586341840 ] forces: - [ -0.0011276700000000, 0.0003484000000000, -0.0004841000000000 ] - [ 0.0015941500000000, 0.0003320200000000, 0.0001149600000000 ] - [ -0.0000770000000000, 0.0003555500000000, -0.0002015800000000 ] - [ -0.0000346700000000, 0.0003567700000000, -0.0001852300000000 ] - [ -0.0007351300000000, 0.0009979500000000, -0.0011269800000000 ] - [ -0.0008002400000000, -0.0019594700000000, 0.0010517900000000 ] - [ -0.0000547300000000, -0.0008422300000000, -0.0001877000000000 ] - [ -0.0000447000000000, 0.0000973800000000, -0.0001940900000000 ] - [ -0.0020065000000000, -0.0023822600000000, 0.0024175700000000 ] - [ -0.0019579600000000, 0.0019853000000000, -0.0021786900000000 ] - [ 0.0000446300000000, -0.0003034900000000, 0.0002160100000000 ] - [ 0.0000665200000000, -0.0004098700000000, 0.0001672400000000 ] - [ 0.0013640100000000, 0.0003400200000000, 0.0003696700000000 ] - [ -0.0007787400000000, 0.0003465600000000, 0.0000080500000000 ] - [ 0.0000850200000000, 0.0004227200000000, 0.0002081100000000 ] - [ 0.0000155100000000, 0.0003394600000000, 0.0001871000000000 ] - [ 0.0014290500000000, -0.0018740400000000, -0.0013495300000000 ] - [ -0.0010942600000000, 0.0008102900000000, 0.0030860700000000 ] - [ -0.0001564900000000, -0.0005420600000000, 0.0005364300000000 ] - [ -0.0002044000000000, -0.0005124100000000, 0.0007549900000000 ] - [ -0.0034405500000000, 0.0019384200000000, 0.0005340900000000 ] - [ 0.0009250200000000, 0.0008024900000000, -0.0000752900000000 ] - [ -0.0003901200000000, 0.0005793700000000, 0.0007691800000000 ] - [ 0.0000143600000000, 0.0004560400000000, 0.0005340000000000 ] - [ 0.0011994600000000, 0.0006755800000000, -0.0013074200000000 ] - [ -0.0021252700000000, 0.0005767300000000, 0.0005760500000000 ] - [ 0.0002990900000000, 0.0004893600000000, -0.0006750300000000 ] - [ 0.0000569500000000, 0.0005590600000000, -0.0006164300000000 ] - [ 0.0003534700000000, 0.0005321900000000, 0.0011825400000000 ] - [ 0.0012959700000000, -0.0008122600000000, -0.0020719400000000 ] - [ 0.0001118800000000, -0.0006411700000000, -0.0004983500000000 ] - [ 0.0002746400000000, -0.0003858300000000, -0.0008194700000000 ] - [ 0.0012621600000000, -0.0014057800000000, -0.0003549000000000 ] - [ -0.0003359300000000, 0.0012282200000000, 0.0008423300000000 ] - [ -0.0000208500000000, 0.0003900900000000, -0.0003313200000000 ] - [ -0.0000772300000000, 0.0001286500000000, -0.0000063700000000 ] - [ -0.0014890100000000, 0.0000687000000000, 0.0020107900000000 ] - [ 0.0016565700000000, -0.0020121300000000, -0.0012552100000000 ] - [ 0.0000060800000000, 0.0001247100000000, 0.0001400800000000 ] - [ 0.0000824300000000, 0.0003983800000000, 0.0001699600000000 ] - [ 0.0000831100000000, -0.0002679600000000, -0.0000571600000000 ] - [ -0.0002448700000000, -0.0001891800000000, 0.0008102800000000 ] - [ 0.0001204000000000, -0.0003129800000000, 0.0002088000000000 ] - [ -0.0000255400000000, -0.0002146200000000, 0.0001370700000000 ] - [ -0.0007773200000000, -0.0003372700000000, 0.0006701300000000 ] - [ 0.0001008200000000, -0.0002103100000000, -0.0003958200000000 ] - [ -0.0001127400000000, -0.0002801300000000, -0.0001665100000000 ] - [ 0.0000195000000000, -0.0002453600000000, -0.0001542100000000 ] - [ -0.0009387700000000, -0.0006741400000000, 0.0004201000000000 ] - [ 0.0002744700000000, -0.0003576800000000, -0.0003211700000000 ] - [ -0.0003054400000000, -0.0004272000000000, -0.0001712000000000 ] - [ 0.0002785400000000, -0.0003880000000000, -0.0001608100000000 ] - [ 0.0006040000000000, -0.0004020800000000, 0.0001195600000000 ] - [ -0.0013718000000000, -0.0000510500000000, 0.0004282600000000 ] - [ 0.0000538900000000, -0.0003832800000000, 0.0001750200000000 ] - [ -0.0000528000000000, -0.0003896000000000, 0.0001675700000000 ] - [ 0.0006552400000000, 0.0027780000000000, 0.0008984500000000 ] - [ 0.0001863800000000, -0.0016849300000000, -0.0001543900000000 ] - [ 0.0000400100000000, -0.0001832800000000, 0.0003247900000000 ] - [ 0.0000097300000000, 0.0010033700000000, -0.0000520500000000 ] - [ 0.0001787200000000, -0.0020187800000000, -0.0013674100000000 ] - [ -0.0006753800000000, 0.0022310200000000, 0.0005508700000000 ] - [ -0.0000119200000000, 0.0004254800000000, -0.0002136200000000 ] - [ 0.0000108600000000, 0.0003376800000000, -0.0001275800000000 ] - [ -0.0030488500000000, 0.0017737700000000, -0.0006164600000000 ] - [ 0.0006992700000000, 0.0001493400000000, 0.0007293300000000 ] - [ -0.0005482000000000, 0.0004530300000000, 0.0003389600000000 ] - [ -0.0000966200000000, 0.0005264200000000, 0.0004542100000000 ] - [ 0.0012262000000000, 0.0003923700000000, 0.0000012200000000 ] - [ -0.0013216800000000, 0.0007611400000000, -0.0011853600000000 ] - [ 0.0004858400000000, 0.0005829500000000, -0.0003530600000000 ] - [ 0.0001843000000000, 0.0003884100000000, -0.0004259400000000 ] - [ 0.0024376600000000, -0.0002238400000000, 0.0007137300000000 ] - [ -0.0009688000000000, 0.0003350900000000, 0.0004463200000000 ] - [ 0.0004741200000000, -0.0006262000000000, -0.0003496500000000 ] - [ 0.0001712700000000, -0.0003565900000000, -0.0004426400000000 ] - [ -0.0010504500000000, -0.0020887000000000, -0.0008145800000000 ] - [ 0.0023985300000000, 0.0010501800000000, 0.0015355300000000 ] - [ -0.0003773200000000, -0.0004698600000000, 0.0003416800000000 ] - [ -0.0002943500000000, -0.0005109700000000, 0.0004404000000000 ] - [ -0.0030853400000000, 0.0069797400000000, 0.0043389800000000 ] - [ -0.0042996200000000, -0.0076399000000000, -0.0073555500000000 ] - [ 0.0009500500000000, -0.0002240800000000, 0.0000475500000000 ] - [ 0.0008562200000000, -0.0000293000000000, -0.0004379900000000 ] - [ -0.0052458000000000, -0.0048138900000000, -0.0050554000000000 ] - [ -0.0035752300000000, 0.0048099800000000, 0.0041305000000000 ] - [ -0.0009089300000000, 0.0004805600000000, 0.0000580200000000 ] - [ -0.0008574500000000, -0.0007875700000000, 0.0003880900000000 ] - [ -0.0024029900000000, 0.0000722000000000, 0.0008461900000000 ] - [ 0.0031965800000000, -0.0004321100000000, -0.0014725600000000 ] - [ -0.0011951900000000, 0.0001245000000000, 0.0001767400000000 ] - [ -0.0006115200000000, 0.0001439800000000, 0.0002085000000000 ] - [ 0.0068576800000000, 0.0002594700000000, -0.0029489200000000 ] - [ -0.0007905500000000, 0.0002090500000000, 0.0005488000000000 ] - [ 0.0012853600000000, 0.0001669300000000, -0.0003289700000000 ] - [ 0.0004888900000000, 0.0001360000000000, -0.0001091900000000 ] - [ 0.0183672600000000, -0.0007431300000000, 0.0024664400000000 ] - [ -0.0024566400000000, 0.0002383500000000, -0.0000900100000000 ] - [ 0.0001183900000000, 0.0002480200000000, -0.0001076100000000 ] - [ -0.0000011900000000, 0.0002459900000000, -0.0001072100000000 ] - [ -0.0007187100000000, 0.0003242100000000, 0.0000993600000000 ] - [ 0.0008674900000000, 0.0001351000000000, 0.0001625800000000 ] - [ -0.0007183600000000, 0.0001769000000000, 0.0001498100000000 ] - [ 0.0008681800000000, 0.0003874200000000, 0.0001465800000000 ] - [ -0.0004184200000000, 0.0000896900000000, -0.0013445500000000 ] - [ -0.0002151900000000, -0.0005721800000000, 0.0015395500000000 ] - [ -0.0000601900000000, -0.0002532500000000, 0.0000722400000000 ] - [ -0.0000564900000000, -0.0002370600000000, 0.0001425100000000 ] - [ 0.0000806500000000, -0.0000369700000000, 0.0002782700000000 ] - [ -0.0000361300000000, -0.0004689100000000, -0.0005223800000000 ] - [ 0.0000492600000000, -0.0001179900000000, 0.0002121500000000 ] - [ 0.0000124000000000, -0.0003634400000000, -0.0004725900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000486100000000, -0.0007312100000000, -0.0004518600000000 ] - [ -0.0001254000000000, -0.0010163600000000, 0.0018094300000000 ] - [ -0.0000801100000000, 0.0009323500000000, -0.0001090400000000 ] - [ -0.0000831100000000, 0.0010074400000000, -0.0001817100000000 ] - [ -0.0016526200000000, 0.0004027800000000, -0.0006171400000000 ] - [ 0.0016287200000000, 0.0006999500000000, -0.0009009100000000 ] - [ 0.0000583700000000, 0.0003916700000000, -0.0002261800000000 ] - [ -0.0001141100000000, 0.0004407400000000, -0.0002208500000000 ] - [ 0.0022270000000000, -0.0015650900000000, -0.0012310500000000 ] - [ -0.0022718300000000, -0.0015606400000000, -0.0014151800000000 ] - [ -0.0000182600000000, 0.0003073400000000, 0.0002936700000000 ] - [ 0.0000858000000000, 0.0003071300000000, 0.0002881000000000 ] - [ 0.0001627400000000, 0.0012432300000000, 0.0019230700000000 ] - [ -0.0000162300000000, 0.0005837800000000, 0.0003032100000000 ] - [ 0.0000762500000000, 0.0012139600000000, 0.0000360800000000 ] - [ 0.0000763900000000, 0.0006528400000000, 0.0001245400000000 ] - [ 0.0009964600000000, 0.0004247300000000, -0.0000347900000000 ] - [ -0.0009174400000000, 0.0003616700000000, -0.0009759500000000 ] - [ -0.0002594800000000, -0.0010798400000000, 0.0006356700000000 ] - [ -0.0000815100000000, -0.0011587900000000, 0.0006330300000000 ] - [ -0.0027758000000000, 0.0044528400000000, -0.0005734600000000 ] - [ -0.0005909700000000, 0.0007733700000000, 0.0008175300000000 ] - [ -0.0001916200000000, -0.0001882000000000, 0.0005831800000000 ] - [ -0.0001584200000000, -0.0000749600000000, 0.0007251400000000 ] - [ -0.0001603300000000, 0.0014118700000000, -0.0003623900000000 ] - [ -0.0011051300000000, 0.0029294300000000, 0.0013674200000000 ] - [ 0.0002422000000000, -0.0000466100000000, -0.0007057800000000 ] - [ 0.0002503700000000, -0.0002713000000000, -0.0010240700000000 ] - [ -0.0008865300000000, -0.0009341600000000, -0.0023567500000000 ] - [ 0.0021849100000000, -0.0003616000000000, -0.0020823200000000 ] - [ 0.0002293700000000, -0.0011999800000000, -0.0004989000000000 ] - [ -0.0000509000000000, -0.0011691200000000, -0.0003728500000000 ] - [ 0.0013090900000000, 0.0009234700000000, -0.0006887500000000 ] - [ -0.0015570400000000, 0.0026396900000000, -0.0026510800000000 ] - [ -0.0000436400000000, -0.0004628700000000, 0.0002268100000000 ] - [ 0.0002447900000000, -0.0006216400000000, 0.0003653400000000 ] - [ 0.0006847100000000, 0.0021496100000000, -0.0011030700000000 ] - [ 0.0024044300000000, 0.0001003400000000, 0.0005280600000000 ] - [ 0.0000844400000000, -0.0005089300000000, -0.0000876000000000 ] - [ -0.0001579500000000, -0.0005015400000000, -0.0002228400000000 ] - [ -0.0000864800000000, 0.0005549400000000, -0.0006316600000000 ] - [ 0.0000438000000000, 0.0002513100000000, 0.0018146600000000 ] - [ 0.0001342200000000, -0.0009668000000000, 0.0006076500000000 ] - [ 0.0001301200000000, -0.0008247600000000, 0.0002981200000000 ] - [ 0.0004203900000000, 0.0005141800000000, 0.0027350400000000 ] - [ 0.0000421200000000, 0.0002782500000000, 0.0000255200000000 ] - [ -0.0002044900000000, -0.0010021500000000, -0.0006797000000000 ] - [ -0.0001654100000000, -0.0008963600000000, -0.0005090700000000 ] - [ -0.0002405700000000, -0.0024984000000000, 0.0009988300000000 ] - [ 0.0000234800000000, -0.0003262800000000, -0.0000935800000000 ] - [ -0.0000421900000000, -0.0018152300000000, -0.0004271400000000 ] - [ -0.0000182100000000, -0.0015460900000000, -0.0002017600000000 ] - [ -0.0000812800000000, 0.0020104800000000, 0.0002236000000000 ] - [ -0.0003924900000000, 0.0037016500000000, 0.0013316700000000 ] - [ 0.0000402900000000, -0.0016739900000000, 0.0001450300000000 ] - [ 0.0000443500000000, -0.0017402300000000, 0.0000565400000000 ] - [ -0.0006433400000000, -0.0012525900000000, -0.0003855300000000 ] - [ 0.0009704000000000, -0.0014000500000000, 0.0001517500000000 ] - [ 0.0002943800000000, -0.0010658200000000, 0.0002997400000000 ] - [ -0.0003392600000000, -0.0011645300000000, 0.0003422300000000 ] - [ 0.0006280200000000, 0.0043706000000000, -0.0002055500000000 ] - [ -0.0006292700000000, 0.0048867700000000, -0.0007547200000000 ] - [ -0.0000155100000000, -0.0009952800000000, -0.0002112400000000 ] - [ 0.0000706200000000, -0.0009984500000000, -0.0001656600000000 ] - [ -0.0014191700000000, 0.0000459600000000, 0.0028387800000000 ] - [ -0.0000922400000000, 0.0008613000000000, 0.0006615500000000 ] - [ -0.0001039800000000, -0.0002269100000000, 0.0003223200000000 ] - [ -0.0001782200000000, -0.0001470700000000, 0.0003430500000000 ] - [ 0.0007943100000000, 0.0013367600000000, -0.0002018900000000 ] - [ -0.0004510700000000, 0.0010771000000000, 0.0011869400000000 ] - [ 0.0001544900000000, -0.0001249900000000, -0.0003756200000000 ] - [ 0.0001544800000000, -0.0002059900000000, -0.0005070300000000 ] - [ -0.0016911400000000, -0.0000704600000000, -0.0013147500000000 ] - [ 0.0006814500000000, 0.0025836000000000, 0.0019186100000000 ] - [ 0.0007488000000000, -0.0011787000000000, -0.0003240900000000 ] - [ 0.0003517200000000, -0.0012459500000000, -0.0003706400000000 ] - [ 0.0025105600000000, 0.0005722800000000, -0.0006481200000000 ] - [ -0.0018518700000000, 0.0003603100000000, -0.0005157100000000 ] - [ -0.0007357000000000, -0.0013075000000000, 0.0005049600000000 ] - [ -0.0003720300000000, -0.0010660000000000, 0.0004726100000000 ] - [ -0.0052695200000000, -0.0044150500000000, 0.0017581700000000 ] - [ 0.0070710000000000, -0.0047183800000000, 0.0062253200000000 ] - [ 0.0012168800000000, 0.0018486400000000, -0.0004333600000000 ] - [ 0.0005918300000000, 0.0018619400000000, -0.0006464900000000 ] - [ 0.0036941600000000, 0.0030600200000000, 0.0043953300000000 ] - [ -0.0078907600000000, 0.0035974100000000, 0.0015939500000000 ] - [ -0.0011963600000000, 0.0019213800000000, 0.0001384800000000 ] - [ -0.0005035100000000, 0.0020450000000000, 0.0001978100000000 ] - [ -0.0007932600000000, -0.0032527700000000, 0.0003665200000000 ] - [ 0.0012614400000000, -0.0035851400000000, -0.0076113400000000 ] - [ -0.0009571000000000, 0.0019715600000000, -0.0000366400000000 ] - [ -0.0009701300000000, 0.0020661100000000, 0.0005321700000000 ] - [ 0.0019390900000000, 0.0041625500000000, -0.0085635400000000 ] - [ 0.0008602800000000, -0.0000856100000000, -0.0007026300000000 ] - [ 0.0008610700000000, 0.0021866400000000, 0.0001971500000000 ] - [ 0.0009223500000000, 0.0018440500000000, -0.0000072600000000 ] - [ 0.0010087700000000, -0.0249149400000000, 0.0021246300000000 ] - [ 0.0000685000000000, -0.0015062600000000, -0.0004269000000000 ] - [ 0.0000575700000000, 0.0011515100000000, -0.0001192900000000 ] - [ 0.0000596800000000, 0.0010209700000000, -0.0001082100000000 ] - [ -0.0001268900000000, 0.0007090800000000, -0.0001818400000000 ] - [ 0.0000796700000000, 0.0029737000000000, -0.0001503000000000 ] - [ 0.0000175800000000, 0.0007112700000000, 0.0000627600000000 ] - [ -0.0001673900000000, 0.0029507100000000, 0.0004650400000000 ] - [ -0.0003955700000000, -0.0020910300000000, 0.0002678600000000 ] - [ 0.0002663700000000, -0.0021682200000000, 0.0003101700000000 ] - [ -0.0000525300000000, 0.0005341000000000, 0.0000910100000000 ] - [ -0.0000687100000000, 0.0005379800000000, 0.0000923200000000 ] - [ 0.0002686000000000, 0.0002795700000000, -0.0001380000000000 ] - [ -0.0001630500000000, 0.0002912100000000, -0.0001568000000000 ] - [ 0.0001874500000000, 0.0002386200000000, 0.0000769000000000 ] - [ -0.0000577900000000, 0.0002110200000000, 0.0000655300000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001605800000000, 0.0014385400000000, 0.0000671800000000 ] - [ 0.0000135900000000, 0.0017339800000000, -0.0021954800000000 ] - [ -0.0000316800000000, -0.0002271000000000, -0.0002779400000000 ] - [ -0.0000288000000000, -0.0003023600000000, -0.0002061100000000 ] - [ 0.0015513500000000, -0.0011073200000000, 0.0002292000000000 ] - [ -0.0017509300000000, -0.0014060800000000, 0.0005131700000000 ] - [ -0.0001673500000000, -0.0010975100000000, -0.0001638800000000 ] - [ 0.0000031700000000, -0.0011463300000000, -0.0001694900000000 ] - [ -0.0021120100000000, 0.0008465300000000, 0.0016149200000000 ] - [ 0.0023802500000000, 0.0008413100000000, 0.0017981400000000 ] - [ 0.0001306700000000, -0.0010132400000000, 0.0000932600000000 ] - [ 0.0000254800000000, -0.0010123400000000, 0.0000989400000000 ] - [ -0.0000535000000000, -0.0005374200000000, -0.0015214000000000 ] - [ 0.0001257500000000, 0.0001188900000000, 0.0000892700000000 ] - [ 0.0000337300000000, -0.0005086700000000, 0.0003557500000000 ] - [ 0.0000334500000000, 0.0000538200000000, 0.0002664100000000 ] - [ -0.0013637600000000, -0.0014830400000000, 0.0013284000000000 ] - [ 0.0005569100000000, -0.0014217500000000, 0.0022757100000000 ] - [ -0.0001091100000000, 0.0000319200000000, 0.0006614900000000 ] - [ -0.0002859000000000, 0.0001105300000000, 0.0006647800000000 ] - [ 0.0024941500000000, -0.0035906300000000, 0.0020459600000000 ] - [ 0.0002232900000000, 0.0002726600000000, 0.0004801000000000 ] - [ -0.0001758200000000, 0.0012367700000000, 0.0007113100000000 ] - [ -0.0002089700000000, 0.0011247300000000, 0.0005709600000000 ] - [ 0.0005278900000000, -0.0003606300000000, -0.0009340200000000 ] - [ 0.0014481600000000, -0.0017964300000000, -0.0027353100000000 ] - [ 0.0001254500000000, 0.0010944000000000, -0.0005913900000000 ] - [ 0.0001172600000000, 0.0013212700000000, -0.0002699800000000 ] - [ 0.0012475300000000, -0.0001109600000000, 0.0010535900000000 ] - [ -0.0018154200000000, -0.0006865700000000, 0.0007802000000000 ] - [ 0.0001378900000000, 0.0001514500000000, -0.0007987500000000 ] - [ 0.0004200800000000, 0.0001199500000000, -0.0009249100000000 ] - [ -0.0014084900000000, -0.0004269400000000, 0.0003753900000000 ] - [ 0.0013967000000000, -0.0022241100000000, 0.0023117400000000 ] - [ -0.0000514200000000, 0.0009708500000000, -0.0005479800000000 ] - [ -0.0003371100000000, 0.0011283100000000, -0.0006859600000000 ] - [ -0.0004719800000000, -0.0015378900000000, 0.0014455600000000 ] - [ -0.0022994300000000, 0.0004138800000000, -0.0002043500000000 ] - [ 0.0000084600000000, 0.0010179000000000, 0.0004082200000000 ] - [ 0.0002531600000000, 0.0010092000000000, 0.0005450400000000 ] - [ 0.0001800700000000, -0.0010597500000000, 0.0009510500000000 ] - [ 0.0000491600000000, -0.0007509000000000, -0.0014983400000000 ] - [ -0.0000399300000000, 0.0004582100000000, -0.0002858300000000 ] - [ -0.0000354900000000, 0.0003158100000000, 0.0000257800000000 ] - [ -0.0005187400000000, -0.0010247700000000, -0.0030682600000000 ] - [ -0.0001364800000000, -0.0007891400000000, -0.0003498100000000 ] - [ 0.0001102000000000, 0.0004942000000000, 0.0003565700000000 ] - [ 0.0000713300000000, 0.0003896200000000, 0.0001879700000000 ] - [ 0.0002379200000000, 0.0017366900000000, -0.0013413100000000 ] - [ -0.0000210200000000, -0.0004364100000000, -0.0002457600000000 ] - [ 0.0000447400000000, 0.0010573700000000, 0.0000854600000000 ] - [ 0.0000206900000000, 0.0007919400000000, -0.0001384400000000 ] - [ 0.0000802700000000, -0.0027639800000000, 0.0001125000000000 ] - [ 0.0003908100000000, -0.0044322900000000, -0.0010040600000000 ] - [ -0.0000410600000000, 0.0009170300000000, 0.0001920600000000 ] - [ -0.0000452300000000, 0.0009834700000000, 0.0002810000000000 ] - [ 0.0006375900000000, 0.0020174600000000, 0.0007278000000000 ] - [ -0.0009715600000000, 0.0021633500000000, 0.0001826300000000 ] - [ -0.0002988100000000, 0.0018216700000000, 0.0000388100000000 ] - [ 0.0003392600000000, 0.0019223000000000, -0.0000030300000000 ] - [ -0.0006192300000000, -0.0036409200000000, -0.0001381700000000 ] - [ 0.0006270200000000, -0.0041595100000000, 0.0004159800000000 ] - [ 0.0000151000000000, 0.0017532400000000, -0.0001255200000000 ] - [ -0.0000696400000000, 0.0017565800000000, -0.0001706000000000 ] - [ 0.0007596600000000, 0.0009218000000000, -0.0020625800000000 ] - [ -0.0005753200000000, 0.0001150300000000, 0.0001234400000000 ] - [ -0.0005637400000000, 0.0012063000000000, 0.0004625600000000 ] - [ -0.0004903500000000, 0.0011272400000000, 0.0004419200000000 ] - [ -0.0001257800000000, -0.0003555100000000, -0.0005831300000000 ] - [ 0.0011220500000000, -0.0000890100000000, -0.0019621400000000 ] - [ 0.0005134600000000, 0.0011025100000000, -0.0004091500000000 ] - [ 0.0005132000000000, 0.0011847100000000, -0.0002768400000000 ] - [ 0.0023537100000000, -0.0009064500000000, 0.0005304700000000 ] - [ -0.0001153000000000, -0.0034151900000000, -0.0025812400000000 ] - [ -0.0000823700000000, 0.0002000700000000, -0.0004616800000000 ] - [ 0.0003181500000000, 0.0002668200000000, -0.0004150700000000 ] - [ -0.0031708000000000, -0.0015889100000000, 0.0014194000000000 ] - [ 0.0011800400000000, -0.0013489300000000, 0.0013005500000000 ] - [ 0.0000650800000000, 0.0003275700000000, 0.0002809900000000 ] - [ -0.0002949700000000, 0.0000879200000000, 0.0003129500000000 ] - [ 0.0070858800000000, 0.0042174400000000, -0.0021881200000000 ] - [ -0.0052994200000000, 0.0045156600000000, -0.0066582500000000 ] - [ 0.0005841600000000, -0.0021064800000000, 0.0000131200000000 ] - [ 0.0012050700000000, -0.0021202900000000, 0.0002233900000000 ] - [ -0.0054643900000000, -0.0033131700000000, -0.0039812900000000 ] - [ 0.0060696400000000, -0.0038431100000000, -0.0011478000000000 ] - [ -0.0006004800000000, -0.0021765200000000, 0.0002825200000000 ] - [ -0.0012982600000000, -0.0023048200000000, 0.0002236200000000 ] - [ -0.0010076400000000, 0.0035017200000000, 0.0000541700000000 ] - [ -0.0030683800000000, 0.0038001700000000, 0.0080046900000000 ] - [ -0.0008431300000000, -0.0017155300000000, 0.0004580200000000 ] - [ -0.0008294600000000, -0.0018106800000000, -0.0001174000000000 ] - [ -0.0001219200000000, -0.0039214400000000, 0.0081898800000000 ] - [ 0.0009400700000000, 0.0003505400000000, 0.0002849500000000 ] - [ 0.0009372100000000, -0.0019288300000000, -0.0006125600000000 ] - [ 0.0008758300000000, -0.0015902500000000, -0.0004116200000000 ] - [ -0.0009125800000000, 0.0253874800000000, -0.0025414900000000 ] - [ 0.0000498600000000, 0.0019984300000000, 0.0002110900000000 ] - [ 0.0000608700000000, -0.0006594000000000, -0.0000950600000000 ] - [ 0.0000588700000000, -0.0005288100000000, -0.0001062700000000 ] - [ 0.0000081000000000, -0.0002180500000000, 0.0003961100000000 ] - [ -0.0001963900000000, -0.0024580500000000, 0.0003619000000000 ] - [ -0.0001359200000000, -0.0002160300000000, 0.0001510200000000 ] - [ 0.0000501400000000, -0.0024811200000000, -0.0002543500000000 ] - [ 0.0002773100000000, 0.0015988200000000, -0.0000528400000000 ] - [ -0.0003844800000000, 0.0016757900000000, -0.0000959200000000 ] - [ -0.0000658900000000, -0.0010276200000000, 0.0001234800000000 ] - [ -0.0000497300000000, -0.0010314000000000, 0.0001221000000000 ] - [ -0.0001503300000000, -0.0007702000000000, -0.0000756300000000 ] - [ 0.0002817600000000, -0.0007818000000000, -0.0000570400000000 ] - [ -0.0000691100000000, -0.0007334300000000, -0.0002914500000000 ] - [ 0.0001769800000000, -0.0007058200000000, -0.0002797000000000 ]- atom: 97 displacement: [ -0.0050093872123782, 0.0000000000000000, 0.0086548275405384 ] forces: - [ -0.0007053900000000, 0.0003505600000000, 0.0006300600000000 ] - [ 0.0005769700000000, 0.0020157000000000, 0.0025862000000000 ] - [ -0.0000761400000000, 0.0003389300000000, -0.0001652600000000 ] - [ -0.0000476600000000, 0.0002920800000000, -0.0001747300000000 ] - [ 0.0006851300000000, -0.0002084700000000, -0.0012650900000000 ] - [ -0.0013024100000000, -0.0018494000000000, -0.0005066900000000 ] - [ -0.0000400000000000, -0.0004656700000000, -0.0002107200000000 ] - [ -0.0000473400000000, 0.0001005000000000, -0.0002263500000000 ] - [ -0.0027191400000000, -0.0024101600000000, 0.0008921700000000 ] - [ 0.0012056400000000, -0.0003501100000000, -0.0011603500000000 ] - [ 0.0000422900000000, -0.0002962600000000, 0.0001775000000000 ] - [ 0.0000805800000000, -0.0003539100000000, 0.0001616900000000 ] - [ 0.0007896700000000, 0.0016557700000000, 0.0013022900000000 ] - [ -0.0005714000000000, 0.0002809900000000, 0.0008677000000000 ] - [ 0.0000581400000000, -0.0000916300000000, 0.0002158000000000 ] - [ 0.0000324900000000, 0.0003751300000000, 0.0002198700000000 ] - [ 0.0020039700000000, -0.0017474100000000, -0.0014865500000000 ] - [ -0.0017674500000000, -0.0009583800000000, 0.0014418300000000 ] - [ -0.0001275100000000, -0.0004963200000000, 0.0006107300000000 ] - [ -0.0002763100000000, -0.0004310900000000, 0.0007726100000000 ] - [ -0.0004553300000000, -0.0005584400000000, 0.0024079300000000 ] - [ 0.0006269400000000, 0.0007514200000000, 0.0001250400000000 ] - [ -0.0003161000000000, 0.0004685800000000, 0.0008005600000000 ] - [ 0.0000134300000000, 0.0004901100000000, 0.0004884000000000 ] - [ 0.0009816000000000, 0.0007001300000000, -0.0012559600000000 ] - [ -0.0006786800000000, 0.0010882500000000, 0.0001846200000000 ] - [ 0.0002736500000000, 0.0004465400000000, -0.0007790500000000 ] - [ 0.0001333100000000, 0.0004925000000000, -0.0006346200000000 ] - [ -0.0014632900000000, -0.0012604400000000, 0.0006616000000000 ] - [ 0.0021862900000000, -0.0008804600000000, -0.0019243800000000 ] - [ 0.0000029300000000, -0.0004828300000000, -0.0004995500000000 ] - [ 0.0002857800000000, -0.0004362700000000, -0.0007653000000000 ] - [ 0.0013869800000000, -0.0013428500000000, 0.0012224400000000 ] - [ -0.0001632900000000, -0.0000422600000000, 0.0021161800000000 ] - [ 0.0000177700000000, 0.0002854400000000, -0.0001424400000000 ] - [ -0.0000973700000000, 0.0001821000000000, 0.0000306900000000 ] - [ -0.0009224800000000, 0.0001088900000000, 0.0024694700000000 ] - [ 0.0018302800000000, -0.0006979300000000, 0.0010831000000000 ] - [ 0.0000571700000000, 0.0002463900000000, 0.0002875100000000 ] - [ 0.0001460200000000, 0.0003891300000000, 0.0002959300000000 ] - [ -0.0000929200000000, -0.0002240900000000, -0.0009665600000000 ] - [ -0.0007882000000000, 0.0013201400000000, -0.0018869700000000 ] - [ 0.0000715100000000, -0.0001519100000000, -0.0000464000000000 ] - [ -0.0000128600000000, -0.0002567900000000, 0.0001009000000000 ] - [ -0.0009827000000000, -0.0000433900000000, -0.0017963300000000 ] - [ 0.0000192400000000, -0.0005820100000000, -0.0012533400000000 ] - [ -0.0001524900000000, -0.0003824300000000, -0.0002761400000000 ] - [ -0.0000304500000000, -0.0002253200000000, -0.0002579900000000 ] - [ -0.0006207900000000, 0.0017476000000000, -0.0006539700000000 ] - [ 0.0000202800000000, -0.0004379000000000, -0.0004360400000000 ] - [ -0.0001886400000000, -0.0008581700000000, -0.0002536100000000 ] - [ 0.0001726100000000, -0.0002737600000000, -0.0003681300000000 ] - [ 0.0001803200000000, -0.0003559800000000, -0.0004213300000000 ] - [ -0.0005195300000000, 0.0017700800000000, -0.0016703000000000 ] - [ 0.0000048200000000, -0.0003627900000000, 0.0001074400000000 ] - [ -0.0000332600000000, -0.0004252600000000, 0.0001501900000000 ] - [ 0.0000964400000000, 0.0009478900000000, 0.0009576900000000 ] - [ 0.0009738900000000, -0.0019369100000000, 0.0003157800000000 ] - [ -0.0001625400000000, 0.0003386000000000, 0.0004127100000000 ] - [ 0.0001658400000000, 0.0008678200000000, 0.0002470400000000 ] - [ 0.0010103400000000, -0.0017477500000000, -0.0002270400000000 ] - [ -0.0004142800000000, 0.0001356300000000, 0.0012171400000000 ] - [ 0.0000318200000000, 0.0004486200000000, -0.0001587700000000 ] - [ -0.0000095100000000, 0.0003953400000000, -0.0001108000000000 ] - [ -0.0013901200000000, 0.0030744100000000, -0.0016425300000000 ] - [ -0.0003682000000000, 0.0003716800000000, 0.0002754500000000 ] - [ -0.0004032700000000, 0.0003522700000000, 0.0003506200000000 ] - [ -0.0002517000000000, 0.0005204800000000, 0.0003733600000000 ] - [ 0.0001828400000000, 0.0005261400000000, -0.0005307000000000 ] - [ 0.0008767100000000, 0.0020720500000000, -0.0015844400000000 ] - [ 0.0003445800000000, 0.0005004600000000, -0.0004529000000000 ] - [ 0.0002535800000000, 0.0003817000000000, -0.0004443600000000 ] - [ 0.0006993700000000, -0.0003006500000000, 0.0003245900000000 ] - [ 0.0003230100000000, 0.0011468300000000, 0.0027325600000000 ] - [ 0.0002774900000000, -0.0004861600000000, -0.0003630000000000 ] - [ 0.0003684800000000, -0.0003456400000000, -0.0003385700000000 ] - [ 0.0012191800000000, -0.0023621500000000, -0.0000151400000000 ] - [ -0.0001580900000000, -0.0006630600000000, 0.0007713400000000 ] - [ -0.0002451300000000, -0.0003774600000000, 0.0004191600000000 ] - [ -0.0003530000000000, -0.0004904300000000, 0.0004484300000000 ] - [ -0.0062960300000000, 0.0064231300000000, 0.0020498700000000 ] - [ 0.0022635400000000, 0.0008529300000000, -0.0038695600000000 ] - [ 0.0007264900000000, -0.0002595500000000, -0.0002135600000000 ] - [ 0.0009687600000000, -0.0001511400000000, -0.0004972500000000 ] - [ -0.0005649100000000, -0.0009150700000000, -0.0043515000000000 ] - [ -0.0076916100000000, 0.0047048100000000, 0.0009483800000000 ] - [ -0.0007584500000000, -0.0000889100000000, -0.0000654100000000 ] - [ -0.0011075400000000, -0.0006534100000000, 0.0002094100000000 ] - [ -0.0010978900000000, -0.0000136100000000, 0.0018429500000000 ] - [ 0.0004397700000000, -0.0067733100000000, 0.0056528400000000 ] - [ -0.0009478400000000, 0.0001013000000000, 0.0005242300000000 ] - [ -0.0007259700000000, 0.0002277100000000, 0.0002723600000000 ] - [ 0.0049651500000000, -0.0051992700000000, 0.0039524200000000 ] - [ 0.0005671500000000, 0.0003294200000000, 0.0012773100000000 ] - [ 0.0011766100000000, 0.0006266800000000, -0.0002760800000000 ] - [ 0.0006884200000000, 0.0000166400000000, 0.0000539800000000 ] - [ 0.0070668200000000, 0.0017090200000000, -0.0138858900000000 ] - [ -0.0012149700000000, -0.0000338300000000, -0.0005988900000000 ] - [ 0.0000888600000000, 0.0002371300000000, -0.0001580700000000 ] - [ 0.0000284900000000, 0.0002457600000000, -0.0001247200000000 ] - [ -0.0004257400000000, 0.0003233500000000, -0.0000577300000000 ] - [ 0.0003752200000000, -0.0001218800000000, -0.0006481000000000 ] - [ -0.0003807800000000, 0.0004632400000000, -0.0000331300000000 ] - [ 0.0003585800000000, 0.0005414700000000, -0.0006567800000000 ] - [ 0.0010162300000000, 0.0000600500000000, 0.0008446300000000 ] - [ -0.0013856300000000, -0.0002338600000000, 0.0024973400000000 ] - [ -0.0000289500000000, -0.0002642000000000, 0.0001233500000000 ] - [ -0.0000880200000000, -0.0002549200000000, 0.0001587900000000 ] - [ -0.0002668700000000, -0.0001160500000000, 0.0005511800000000 ] - [ 0.0003694900000000, -0.0003144400000000, 0.0001101300000000 ] - [ -0.0002236400000000, -0.0003408000000000, 0.0004254100000000 ] - [ 0.0003509000000000, -0.0004549800000000, 0.0000381900000000 ]- atom: 97 displacement: [ 0.0050093872123782, 0.0000000000000000, -0.0086548275405384 ] forces: - [ 0.0005991000000000, 0.0003546800000000, -0.0010143900000000 ] - [ -0.0007000200000000, -0.0013270600000000, -0.0029931700000000 ] - [ -0.0000366000000000, 0.0003637100000000, -0.0002232100000000 ] - [ -0.0000658100000000, 0.0004071500000000, -0.0002138400000000 ] - [ -0.0008029300000000, -0.0004911100000000, 0.0008752400000000 ] - [ 0.0011916900000000, 0.0011360800000000, 0.0001074300000000 ] - [ -0.0000710700000000, -0.0002376800000000, -0.0001808600000000 ] - [ -0.0000621900000000, -0.0008076100000000, -0.0001641000000000 ] - [ 0.0028555100000000, 0.0017246800000000, -0.0005038300000000 ] - [ -0.0010819800000000, -0.0003682400000000, 0.0015570900000000 ] - [ 0.0000710000000000, -0.0004008200000000, 0.0002122900000000 ] - [ 0.0000314700000000, -0.0003517900000000, 0.0002253300000000 ] - [ -0.0006755500000000, -0.0009421700000000, -0.0009123800000000 ] - [ 0.0006790900000000, 0.0004259000000000, -0.0004802800000000 ] - [ 0.0000517200000000, 0.0007982500000000, 0.0001740500000000 ] - [ 0.0000775000000000, 0.0003292200000000, 0.0001710900000000 ] - [ -0.0023790900000000, 0.0007041500000000, 0.0027873100000000 ] - [ 0.0014097700000000, -0.0000921500000000, -0.0001575900000000 ] - [ -0.0002392600000000, -0.0005517600000000, 0.0006846600000000 ] - [ -0.0000913400000000, -0.0006164100000000, 0.0005246400000000 ] - [ 0.0000875300000000, 0.0015757300000000, -0.0010840200000000 ] - [ -0.0009914800000000, 0.0002985400000000, 0.0011736900000000 ] - [ -0.0000514700000000, 0.0005797000000000, 0.0004964300000000 ] - [ -0.0003813500000000, 0.0005575100000000, 0.0008088800000000 ] - [ -0.0006175000000000, 0.0003456500000000, -0.0000421700000000 ] - [ 0.0010542000000000, -0.0000283800000000, -0.0015184100000000 ] - [ 0.0000940900000000, 0.0006007000000000, -0.0005188300000000 ] - [ 0.0002345200000000, 0.0005542300000000, -0.0006633400000000 ] - [ 0.0018298700000000, 0.0002161800000000, -0.0019511900000000 ] - [ -0.0018222400000000, -0.0001738500000000, 0.0006327100000000 ] - [ 0.0003638900000000, -0.0005647700000000, -0.0007968700000000 ] - [ 0.0000814900000000, -0.0006120800000000, -0.0005308700000000 ] - [ -0.0014869300000000, 0.0018616100000000, -0.0015555700000000 ] - [ 0.0000594600000000, 0.0005430500000000, -0.0024433700000000 ] - [ -0.0001105400000000, 0.0002224200000000, -0.0001758700000000 ] - [ 0.0000039700000000, 0.0003259000000000, -0.0003499100000000 ] - [ 0.0010303200000000, 0.0004139000000000, -0.0021382300000000 ] - [ -0.0017353100000000, 0.0012054700000000, -0.0007525100000000 ] - [ 0.0000366700000000, 0.0002618800000000, 0.0000316900000000 ] - [ -0.0000531500000000, 0.0001179100000000, 0.0000229500000000 ] - [ 0.0001832300000000, -0.0002853200000000, 0.0012831000000000 ] - [ 0.0008893100000000, -0.0018353700000000, 0.0022086100000000 ] - [ 0.0000209300000000, -0.0003557900000000, 0.0003652700000000 ] - [ 0.0001069600000000, -0.0002513400000000, 0.0002187500000000 ] - [ 0.0008810400000000, -0.0004588500000000, 0.0014839000000000 ] - [ -0.0001087200000000, 0.0000776100000000, 0.0009389100000000 ] - [ 0.0000583700000000, -0.0001261200000000, -0.0000438300000000 ] - [ -0.0000627900000000, -0.0002830400000000, -0.0000613100000000 ] - [ 0.0006130500000000, -0.0025102500000000, 0.0003205000000000 ] - [ -0.0000155300000000, -0.0003240900000000, 0.0000974600000000 ] - [ 0.0001907700000000, 0.0000938900000000, -0.0000846600000000 ] - [ -0.0001692700000000, -0.0004900300000000, 0.0000297800000000 ] - [ -0.0001856200000000, -0.0004065100000000, 0.0007553100000000 ] - [ 0.0005341500000000, -0.0025365900000000, 0.0019610500000000 ] - [ -0.0000063200000000, -0.0003993800000000, 0.0002291600000000 ] - [ 0.0000325100000000, -0.0003386000000000, 0.0001857400000000 ] - [ -0.0000977700000000, -0.0001787300000000, -0.0006153900000000 ] - [ -0.0009800600000000, 0.0026985900000000, 0.0000210600000000 ] - [ 0.0001606600000000, 0.0004211900000000, -0.0000738200000000 ] - [ -0.0001689800000000, -0.0001041400000000, 0.0000937500000000 ] - [ -0.0009236000000000, 0.0024991900000000, -0.0001653300000000 ] - [ 0.0004114400000000, 0.0006223600000000, -0.0015602600000000 ] - [ -0.0000310200000000, 0.0003153600000000, -0.0001775900000000 ] - [ 0.0000105600000000, 0.0003688400000000, -0.0002254800000000 ] - [ 0.0007056700000000, -0.0020921700000000, 0.0024422800000000 ] - [ -0.0002899200000000, 0.0006037400000000, 0.0005112700000000 ] - [ -0.0002600900000000, 0.0006238900000000, 0.0004352100000000 ] - [ -0.0004097100000000, 0.0004551900000000, 0.0004123800000000 ] - [ 0.0004764700000000, 0.0004497600000000, -0.0002557000000000 ] - [ -0.0002056000000000, -0.0011114700000000, 0.0008065400000000 ] - [ 0.0003184300000000, 0.0004746300000000, -0.0003320300000000 ] - [ 0.0004116800000000, 0.0005951400000000, -0.0003408900000000 ] - [ -0.0000295700000000, -0.0006750000000000, -0.0011052700000000 ] - [ 0.0002504900000000, -0.0019693300000000, -0.0034200000000000 ] - [ 0.0003865400000000, -0.0004899700000000, -0.0004219700000000 ] - [ 0.0002945200000000, -0.0006309800000000, -0.0004463200000000 ] - [ -0.0018656900000000, 0.0013859600000000, 0.0007803400000000 ] - [ -0.0005185100000000, -0.0003201400000000, 0.0000059900000000 ] - [ -0.0004174900000000, -0.0005979200000000, 0.0003654700000000 ] - [ -0.0003098500000000, -0.0004853700000000, 0.0003367200000000 ] - [ 0.0081558600000000, -0.0067317000000000, -0.0024851500000000 ] - [ -0.0004378600000000, -0.0010799500000000, 0.0034984700000000 ] - [ 0.0010717400000000, 0.0000017000000000, -0.0002047100000000 ] - [ 0.0008308400000000, -0.0001072300000000, 0.0000782600000000 ] - [ -0.0012492200000000, 0.0006421000000000, 0.0047497800000000 ] - [ 0.0058919300000000, -0.0049314500000000, -0.0005280800000000 ] - [ -0.0010418200000000, -0.0001656500000000, 0.0004830300000000 ] - [ -0.0006910600000000, 0.0003957800000000, 0.0002096900000000 ] - [ -0.0006949900000000, 0.0002707500000000, -0.0014210600000000 ] - [ -0.0022885500000000, 0.0070968500000000, -0.0052661600000000 ] - [ -0.0008517200000000, 0.0001551200000000, -0.0001038600000000 ] - [ -0.0010772200000000, 0.0000296500000000, 0.0001470200000000 ] - [ -0.0031041400000000, 0.0054280000000000, -0.0043955900000000 ] - [ 0.0012243600000000, -0.0000742900000000, -0.0017001700000000 ] - [ 0.0006240800000000, -0.0003679800000000, -0.0001422300000000 ] - [ 0.0011097500000000, 0.0002427400000000, -0.0004733900000000 ] - [ -0.0070443100000000, -0.0013654000000000, 0.0137228600000000 ] - [ 0.0013346800000000, 0.0005271000000000, 0.0003832200000000 ] - [ 0.0000293500000000, 0.0002558700000000, -0.0000572200000000 ] - [ 0.0000898200000000, 0.0002472600000000, -0.0000907000000000 ] - [ 0.0003070000000000, 0.0001696500000000, 0.0002738700000000 ] - [ -0.0004932800000000, 0.0006092800000000, 0.0008657400000000 ] - [ 0.0002647900000000, 0.0000300900000000, 0.0002480400000000 ] - [ -0.0004795600000000, -0.0000407100000000, 0.0008745900000000 ] - [ -0.0011357500000000, -0.0005540500000000, -0.0006305100000000 ] - [ 0.0012635600000000, -0.0002587900000000, -0.0022749500000000 ] - [ -0.0000893100000000, -0.0002289300000000, 0.0000920500000000 ] - [ -0.0000300800000000, -0.0002381900000000, 0.0000564700000000 ] - [ 0.0003853200000000, -0.0003794100000000, -0.0007675100000000 ] - [ -0.0002515300000000, -0.0001775000000000, -0.0003246700000000 ] - [ 0.0003426600000000, -0.0001499500000000, -0.0006419200000000 ] - [ -0.0002330800000000, -0.0000379100000000, -0.0002545600000000 ]