# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c0de255-d673-48c7-95d5-0b10b02a3f6a/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 Sr3CrN4 / Pbca (61) / materials id 7214](https://mdr.nims.go.jp/datasets/749323fa-3b4e-41b8-bea3-fcb1be455cb4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.479401429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.161605610000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.113992189999999 ] # c points: - symbol: N # 1 coordinates: [ 0.784861000000000, 0.326950730000000, 0.231816400000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.284861000000000, 0.173049270000000, 0.768183600000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.715139000000000, 0.673049270000000, 0.731816400000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.215139000000000, 0.826950730000000, 0.268183600000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.215139000000000, 0.673049270000000, 0.768183600000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.715139000000000, 0.826950730000000, 0.231816400000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.284861000000000, 0.326950730000000, 0.268183600000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.784861000000000, 0.173049270000000, 0.731816400000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.811742390000000, 0.032357400000000, 0.497676850000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.311742390000000, 0.467642600000000, 0.502323150000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.688257610000000, 0.967642600000000, 0.997676850000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.188257610000000, 0.532357400000000, 0.002323150000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.188257610000000, 0.967642600000000, 0.502323150000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.688257610000000, 0.532357400000000, 0.497676850000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.311742390000000, 0.032357400000000, 0.002323150000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.619963610000000, 0.279330180000000, 0.000889970000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.566459480000000, 0.489656890000000, 0.153355810000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.066459480000000, 0.010343110000000, 0.846644190000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.933540520000000, 0.510343110000000, 0.653355810000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.433540520000000, 0.989656890000000, 0.346644190000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.433540520000000, 0.510343110000000, 0.846644190000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.933540520000000, 0.989656890000000, 0.153355810000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.066459480000000, 0.489656890000000, 0.346644190000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.566459480000000, 0.010343110000000, 0.653355810000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.619963610000000, 0.220669820000000, 0.500889970000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.119963610000000, 0.279330180000000, 0.499110030000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.880036390000000, 0.779330180000000, 0.000889970000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.380036390000000, 0.720669820000000, 0.999110030000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.380036390000000, 0.779330180000000, 0.499110030000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.880036390000000, 0.720669820000000, 0.500889970000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.119963610000000, 0.220669820000000, 0.999110030000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.811742390000000, 0.467642600000000, 0.997676850000000 ] mass: 14.006700 - symbol: Cr # 33 coordinates: [ 0.694641670000000, 0.388801730000000, 0.098310970000000 ] mass: 51.996100 - symbol: Cr # 34 coordinates: [ 0.194641670000000, 0.111198270000000, 0.901689030000000 ] mass: 51.996100 - symbol: Cr # 35 coordinates: [ 0.805358330000000, 0.611198270000000, 0.598310970000000 ] mass: 51.996100 - symbol: Cr # 36 coordinates: [ 0.305358330000000, 0.888801730000000, 0.401689030000000 ] mass: 51.996100 - symbol: Cr # 37 coordinates: [ 0.305358330000000, 0.611198270000000, 0.901689030000000 ] mass: 51.996100 - symbol: Cr # 38 coordinates: [ 0.805358330000000, 0.888801730000000, 0.098310970000000 ] mass: 51.996100 - symbol: Cr # 39 coordinates: [ 0.194641670000000, 0.388801730000000, 0.401689030000000 ] mass: 51.996100 - symbol: Cr # 40 coordinates: [ 0.694641670000000, 0.111198270000000, 0.598310970000000 ] mass: 51.996100 - symbol: Sr # 41 coordinates: [ 0.528256450000000, 0.393806230000000, 0.371439280000000 ] mass: 87.620000 - symbol: Sr # 42 coordinates: [ 0.196549060000000, 0.386587960000000, 0.717758210000000 ] mass: 87.620000 - symbol: Sr # 43 coordinates: [ 0.803450940000000, 0.886587960000000, 0.782241790000000 ] mass: 87.620000 - symbol: Sr # 44 coordinates: [ 0.303450940000000, 0.613412040000000, 0.217758210000000 ] mass: 87.620000 - symbol: Sr # 45 coordinates: [ 0.303450940000000, 0.886587960000000, 0.717758210000000 ] mass: 87.620000 - symbol: Sr # 46 coordinates: [ 0.803450940000000, 0.613412040000000, 0.282241790000000 ] mass: 87.620000 - symbol: Sr # 47 coordinates: [ 0.196549060000000, 0.113412040000000, 0.217758210000000 ] mass: 87.620000 - symbol: Sr # 48 coordinates: [ 0.696549060000000, 0.386587960000000, 0.782241790000000 ] mass: 87.620000 - symbol: Sr # 49 coordinates: [ 0.696549060000000, 0.113412040000000, 0.282241790000000 ] mass: 87.620000 - symbol: Sr # 50 coordinates: [ 0.028256450000000, 0.106193770000000, 0.628560720000000 ] mass: 87.620000 - symbol: Sr # 51 coordinates: [ 0.971743550000000, 0.606193770000000, 0.871439280000000 ] mass: 87.620000 - symbol: Sr # 52 coordinates: [ 0.471743550000000, 0.893806230000000, 0.128560720000000 ] mass: 87.620000 - symbol: Sr # 53 coordinates: [ 0.471743550000000, 0.606193770000000, 0.628560720000000 ] mass: 87.620000 - symbol: Sr # 54 coordinates: [ 0.971743550000000, 0.893806230000000, 0.371439280000000 ] mass: 87.620000 - symbol: Sr # 55 coordinates: [ 0.028256450000000, 0.393806230000000, 0.128560720000000 ] mass: 87.620000 - symbol: Sr # 56 coordinates: [ 0.528256450000000, 0.106193770000000, 0.871439280000000 ] mass: 87.620000 - symbol: Sr # 57 coordinates: [ 0.871480930000000, 0.355174340000000, 0.473515870000000 ] mass: 87.620000 - symbol: Sr # 58 coordinates: [ 0.371480930000000, 0.144825660000000, 0.526484130000000 ] mass: 87.620000 - symbol: Sr # 59 coordinates: [ 0.628519070000000, 0.644825660000000, 0.973515870000000 ] mass: 87.620000 - symbol: Sr # 60 coordinates: [ 0.128519070000000, 0.855174340000000, 0.026484130000000 ] mass: 87.620000 - symbol: Sr # 61 coordinates: [ 0.128519070000000, 0.644825660000000, 0.526484130000000 ] mass: 87.620000 - symbol: Sr # 62 coordinates: [ 0.628519070000000, 0.855174340000000, 0.473515870000000 ] mass: 87.620000 - symbol: Sr # 63 coordinates: [ 0.371480930000000, 0.355174340000000, 0.026484130000000 ] mass: 87.620000 - symbol: Sr # 64 coordinates: [ 0.871480930000000, 0.144825660000000, 0.973515870000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.105491892856783, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.089592844877449, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.098872925864895 ] # c*unit_cell: lattice: - [ 9.479401429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.161605610000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.113992189999999 ] # c points: - symbol: N # 1 coordinates: [ 0.784861000000000, 0.326950730000000, 0.231816400000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.284861000000000, 0.173049270000000, 0.768183600000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.715139000000000, 0.673049270000000, 0.731816400000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.215139000000000, 0.826950730000000, 0.268183600000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.215139000000000, 0.673049270000000, 0.768183600000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.715139000000000, 0.826950730000000, 0.231816400000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.284861000000000, 0.326950730000000, 0.268183600000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.784861000000000, 0.173049270000000, 0.731816400000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.811742390000000, 0.032357400000000, 0.497676850000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.311742390000000, 0.467642600000000, 0.502323150000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.688257610000000, 0.967642600000000, 0.997676850000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.188257610000000, 0.532357400000000, 0.002323150000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.188257610000000, 0.967642600000000, 0.502323150000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.688257610000000, 0.532357400000000, 0.497676850000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.311742390000000, 0.032357400000000, 0.002323150000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.619963610000000, 0.279330180000000, 0.000889970000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.566459480000000, 0.489656890000000, 0.153355810000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.066459480000000, 0.010343110000000, 0.846644190000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.933540520000000, 0.510343110000000, 0.653355810000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.433540520000000, 0.989656890000000, 0.346644190000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.433540520000000, 0.510343110000000, 0.846644190000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.933540520000000, 0.989656890000000, 0.153355810000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.066459480000000, 0.489656890000000, 0.346644190000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.566459480000000, 0.010343110000000, 0.653355810000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.619963610000000, 0.220669820000000, 0.500889970000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.119963610000000, 0.279330180000000, 0.499110030000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.880036390000000, 0.779330180000000, 0.000889970000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.380036390000000, 0.720669820000000, 0.999110030000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.380036390000000, 0.779330180000000, 0.499110030000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.880036390000000, 0.720669820000000, 0.500889970000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.119963610000000, 0.220669820000000, 0.999110030000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.811742390000000, 0.467642600000000, 0.997676850000000 ] mass: 14.006700 reduced_to: 32 - symbol: Cr # 33 coordinates: [ 0.694641670000000, 0.388801730000000, 0.098310970000000 ] mass: 51.996100 reduced_to: 33 - symbol: Cr # 34 coordinates: [ 0.194641670000000, 0.111198270000000, 0.901689030000000 ] mass: 51.996100 reduced_to: 34 - symbol: Cr # 35 coordinates: [ 0.805358330000000, 0.611198270000000, 0.598310970000000 ] mass: 51.996100 reduced_to: 35 - symbol: Cr # 36 coordinates: [ 0.305358330000000, 0.888801730000000, 0.401689030000000 ] mass: 51.996100 reduced_to: 36 - symbol: Cr # 37 coordinates: [ 0.305358330000000, 0.611198270000000, 0.901689030000000 ] mass: 51.996100 reduced_to: 37 - symbol: Cr # 38 coordinates: [ 0.805358330000000, 0.888801730000000, 0.098310970000000 ] mass: 51.996100 reduced_to: 38 - symbol: Cr # 39 coordinates: [ 0.194641670000000, 0.388801730000000, 0.401689030000000 ] mass: 51.996100 reduced_to: 39 - symbol: Cr # 40 coordinates: [ 0.694641670000000, 0.111198270000000, 0.598310970000000 ] mass: 51.996100 reduced_to: 40 - symbol: Sr # 41 coordinates: [ 0.528256450000000, 0.393806230000000, 0.371439280000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.196549060000000, 0.386587960000000, 0.717758210000000 ] mass: 87.620000 reduced_to: 42 - symbol: Sr # 43 coordinates: [ 0.803450940000000, 0.886587960000000, 0.782241790000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.303450940000000, 0.613412040000000, 0.217758210000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 45 coordinates: [ 0.303450940000000, 0.886587960000000, 0.717758210000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.803450940000000, 0.613412040000000, 0.282241790000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 47 coordinates: [ 0.196549060000000, 0.113412040000000, 0.217758210000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.696549060000000, 0.386587960000000, 0.782241790000000 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 49 coordinates: [ 0.696549060000000, 0.113412040000000, 0.282241790000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.028256450000000, 0.106193770000000, 0.628560720000000 ] mass: 87.620000 reduced_to: 50 - symbol: Sr # 51 coordinates: [ 0.971743550000000, 0.606193770000000, 0.871439280000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.471743550000000, 0.893806230000000, 0.128560720000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 53 coordinates: [ 0.471743550000000, 0.606193770000000, 0.628560720000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.971743550000000, 0.893806230000000, 0.371439280000000 ] mass: 87.620000 reduced_to: 54 - symbol: Sr # 55 coordinates: [ 0.028256450000000, 0.393806230000000, 0.128560720000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.528256450000000, 0.106193770000000, 0.871439280000000 ] mass: 87.620000 reduced_to: 56 - symbol: Sr # 57 coordinates: [ 0.871480930000000, 0.355174340000000, 0.473515870000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.371480930000000, 0.144825660000000, 0.526484130000000 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 59 coordinates: [ 0.628519070000000, 0.644825660000000, 0.973515870000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 60 coordinates: [ 0.128519070000000, 0.855174340000000, 0.026484130000000 ] mass: 87.620000 reduced_to: 60 - symbol: Sr # 61 coordinates: [ 0.128519070000000, 0.644825660000000, 0.526484130000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.628519070000000, 0.855174340000000, 0.473515870000000 ] mass: 87.620000 reduced_to: 62 - symbol: Sr # 63 coordinates: [ 0.371480930000000, 0.355174340000000, 0.026484130000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 64 coordinates: [ 0.871480930000000, 0.144825660000000, 0.973515870000000 ] mass: 87.620000 reduced_to: 64supercell: lattice: - [ 18.958802859999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.161605610000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.113992189999999 ] # c points: - symbol: N # 1 coordinates: [ 0.392430500000000, 0.326950730000000, 0.231816400000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.892430500000000, 0.326950730000000, 0.231816400000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.142430500000000, 0.173049270000000, 0.768183600000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.642430500000000, 0.173049270000000, 0.768183600000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 5 coordinates: [ 0.357569500000000, 0.673049270000000, 0.731816400000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.857569500000000, 0.673049270000000, 0.731816400000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.107569500000000, 0.826950730000000, 0.268183600000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.607569500000000, 0.826950730000000, 0.268183600000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 9 coordinates: [ 0.107569500000000, 0.673049270000000, 0.768183600000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.607569500000000, 0.673049270000000, 0.768183600000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.357569500000000, 0.826950730000000, 0.231816400000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.857569500000000, 0.826950730000000, 0.231816400000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 13 coordinates: [ 0.142430500000000, 0.326950730000000, 0.268183600000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.642430500000000, 0.326950730000000, 0.268183600000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.392430500000000, 0.173049270000000, 0.731816400000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.892430500000000, 0.173049270000000, 0.731816400000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 17 coordinates: [ 0.405871195000000, 0.032357400000000, 0.497676850000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.905871195000000, 0.032357400000000, 0.497676850000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.155871195000000, 0.467642600000000, 0.502323150000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.655871195000000, 0.467642600000000, 0.502323150000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.344128805000000, 0.967642600000000, 0.997676850000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.844128805000000, 0.967642600000000, 0.997676850000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.094128805000000, 0.532357400000000, 0.002323150000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.594128805000000, 0.532357400000000, 0.002323150000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.094128805000000, 0.967642600000000, 0.502323150000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.594128805000000, 0.967642600000000, 0.502323150000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.344128805000000, 0.532357400000000, 0.497676850000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.844128805000000, 0.532357400000000, 0.497676850000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.155871195000000, 0.032357400000000, 0.002323150000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.655871195000000, 0.032357400000000, 0.002323150000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.309981805000000, 0.279330180000000, 0.000889970000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.809981805000000, 0.279330180000000, 0.000889970000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.283229740000000, 0.489656890000000, 0.153355810000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.783229740000000, 0.489656890000000, 0.153355810000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.033229740000000, 0.010343110000000, 0.846644190000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.533229740000000, 0.010343110000000, 0.846644190000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 37 coordinates: [ 0.466770260000000, 0.510343110000000, 0.653355810000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.966770260000000, 0.510343110000000, 0.653355810000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.216770260000000, 0.989656890000000, 0.346644190000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.716770260000000, 0.989656890000000, 0.346644190000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 41 coordinates: [ 0.216770260000000, 0.510343110000000, 0.846644190000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.716770260000000, 0.510343110000000, 0.846644190000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.466770260000000, 0.989656890000000, 0.153355810000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.966770260000000, 0.989656890000000, 0.153355810000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.033229740000000, 0.489656890000000, 0.346644190000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.533229740000000, 0.489656890000000, 0.346644190000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.283229740000000, 0.010343110000000, 0.653355810000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.783229740000000, 0.010343110000000, 0.653355810000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 49 coordinates: [ 0.309981805000000, 0.220669820000000, 0.500889970000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.809981805000000, 0.220669820000000, 0.500889970000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.059981805000000, 0.279330180000000, 0.499110030000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.559981805000000, 0.279330180000000, 0.499110030000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 53 coordinates: [ 0.440018195000000, 0.779330180000000, 0.000889970000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.940018195000000, 0.779330180000000, 0.000889970000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.190018195000000, 0.720669820000000, 0.999110030000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.690018195000000, 0.720669820000000, 0.999110030000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.190018195000000, 0.779330180000000, 0.499110030000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.690018195000000, 0.779330180000000, 0.499110030000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.440018195000000, 0.720669820000000, 0.500889970000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.940018195000000, 0.720669820000000, 0.500889970000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 61 coordinates: [ 0.059981805000000, 0.220669820000000, 0.999110030000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.559981805000000, 0.220669820000000, 0.999110030000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.405871195000000, 0.467642600000000, 0.997676850000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 64 coordinates: [ 0.905871195000000, 0.467642600000000, 0.997676850000000 ] mass: 14.006700 reduced_to: 63 - symbol: Cr # 65 coordinates: [ 0.347320835000000, 0.388801730000000, 0.098310970000000 ] mass: 51.996100 reduced_to: 65 - symbol: Cr # 66 coordinates: [ 0.847320835000000, 0.388801730000000, 0.098310970000000 ] mass: 51.996100 reduced_to: 65 - symbol: Cr # 67 coordinates: [ 0.097320835000000, 0.111198270000000, 0.901689030000000 ] mass: 51.996100 reduced_to: 67 - symbol: Cr # 68 coordinates: [ 0.597320835000000, 0.111198270000000, 0.901689030000000 ] mass: 51.996100 reduced_to: 67 - symbol: Cr # 69 coordinates: [ 0.402679165000000, 0.611198270000000, 0.598310970000000 ] mass: 51.996100 reduced_to: 69 - symbol: Cr # 70 coordinates: [ 0.902679165000000, 0.611198270000000, 0.598310970000000 ] mass: 51.996100 reduced_to: 69 - symbol: Cr # 71 coordinates: [ 0.152679165000000, 0.888801730000000, 0.401689030000000 ] mass: 51.996100 reduced_to: 71 - symbol: Cr # 72 coordinates: [ 0.652679165000000, 0.888801730000000, 0.401689030000000 ] mass: 51.996100 reduced_to: 71 - symbol: Cr # 73 coordinates: [ 0.152679165000000, 0.611198270000000, 0.901689030000000 ] mass: 51.996100 reduced_to: 73 - symbol: Cr # 74 coordinates: [ 0.652679165000000, 0.611198270000000, 0.901689030000000 ] mass: 51.996100 reduced_to: 73 - symbol: Cr # 75 coordinates: [ 0.402679165000000, 0.888801730000000, 0.098310970000000 ] mass: 51.996100 reduced_to: 75 - symbol: Cr # 76 coordinates: [ 0.902679165000000, 0.888801730000000, 0.098310970000000 ] mass: 51.996100 reduced_to: 75 - symbol: Cr # 77 coordinates: [ 0.097320835000000, 0.388801730000000, 0.401689030000000 ] mass: 51.996100 reduced_to: 77 - symbol: Cr # 78 coordinates: [ 0.597320835000000, 0.388801730000000, 0.401689030000000 ] mass: 51.996100 reduced_to: 77 - symbol: Cr # 79 coordinates: [ 0.347320835000000, 0.111198270000000, 0.598310970000000 ] mass: 51.996100 reduced_to: 79 - symbol: Cr # 80 coordinates: [ 0.847320835000000, 0.111198270000000, 0.598310970000000 ] mass: 51.996100 reduced_to: 79 - symbol: Sr # 81 coordinates: [ 0.264128225000000, 0.393806230000000, 0.371439280000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.764128225000000, 0.393806230000000, 0.371439280000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.098274530000000, 0.386587960000000, 0.717758210000000 ] mass: 87.620000 reduced_to: 83 - symbol: Sr # 84 coordinates: [ 0.598274530000000, 0.386587960000000, 0.717758210000000 ] mass: 87.620000 reduced_to: 83 - symbol: Sr # 85 coordinates: [ 0.401725470000000, 0.886587960000000, 0.782241790000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.901725470000000, 0.886587960000000, 0.782241790000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.151725470000000, 0.613412040000000, 0.217758210000000 ] mass: 87.620000 reduced_to: 87 - symbol: Sr # 88 coordinates: [ 0.651725470000000, 0.613412040000000, 0.217758210000000 ] mass: 87.620000 reduced_to: 87 - symbol: Sr # 89 coordinates: [ 0.151725470000000, 0.886587960000000, 0.717758210000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.651725470000000, 0.886587960000000, 0.717758210000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.401725470000000, 0.613412040000000, 0.282241790000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 92 coordinates: [ 0.901725470000000, 0.613412040000000, 0.282241790000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 93 coordinates: [ 0.098274530000000, 0.113412040000000, 0.217758210000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 94 coordinates: [ 0.598274530000000, 0.113412040000000, 0.217758210000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 95 coordinates: [ 0.348274530000000, 0.386587960000000, 0.782241790000000 ] mass: 87.620000 reduced_to: 95 - symbol: Sr # 96 coordinates: [ 0.848274530000000, 0.386587960000000, 0.782241790000000 ] mass: 87.620000 reduced_to: 95 - symbol: Sr # 97 coordinates: [ 0.348274530000000, 0.113412040000000, 0.282241790000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.848274530000000, 0.113412040000000, 0.282241790000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.014128225000000, 0.106193770000000, 0.628560720000000 ] mass: 87.620000 reduced_to: 99 - symbol: Sr # 100 coordinates: [ 0.514128225000000, 0.106193770000000, 0.628560720000000 ] mass: 87.620000 reduced_to: 99 - symbol: Sr # 101 coordinates: [ 0.485871775000000, 0.606193770000000, 0.871439280000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 102 coordinates: [ 0.985871775000000, 0.606193770000000, 0.871439280000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 103 coordinates: [ 0.235871775000000, 0.893806230000000, 0.128560720000000 ] mass: 87.620000 reduced_to: 103 - symbol: Sr # 104 coordinates: [ 0.735871775000000, 0.893806230000000, 0.128560720000000 ] mass: 87.620000 reduced_to: 103 - symbol: Sr # 105 coordinates: [ 0.235871775000000, 0.606193770000000, 0.628560720000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.735871775000000, 0.606193770000000, 0.628560720000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.485871775000000, 0.893806230000000, 0.371439280000000 ] mass: 87.620000 reduced_to: 107 - symbol: Sr # 108 coordinates: [ 0.985871775000000, 0.893806230000000, 0.371439280000000 ] mass: 87.620000 reduced_to: 107 - symbol: Sr # 109 coordinates: [ 0.014128225000000, 0.393806230000000, 0.128560720000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.514128225000000, 0.393806230000000, 0.128560720000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.264128225000000, 0.106193770000000, 0.871439280000000 ] mass: 87.620000 reduced_to: 111 - symbol: Sr # 112 coordinates: [ 0.764128225000000, 0.106193770000000, 0.871439280000000 ] mass: 87.620000 reduced_to: 111 - symbol: Sr # 113 coordinates: [ 0.435740465000000, 0.355174340000000, 0.473515870000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 114 coordinates: [ 0.935740465000000, 0.355174340000000, 0.473515870000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 115 coordinates: [ 0.185740465000000, 0.144825660000000, 0.526484130000000 ] mass: 87.620000 reduced_to: 115 - symbol: Sr # 116 coordinates: [ 0.685740465000000, 0.144825660000000, 0.526484130000000 ] mass: 87.620000 reduced_to: 115 - symbol: Sr # 117 coordinates: [ 0.314259535000000, 0.644825660000000, 0.973515870000000 ] mass: 87.620000 reduced_to: 117 - symbol: Sr # 118 coordinates: [ 0.814259535000000, 0.644825660000000, 0.973515870000000 ] mass: 87.620000 reduced_to: 117 - symbol: Sr # 119 coordinates: [ 0.064259535000000, 0.855174340000000, 0.026484130000000 ] mass: 87.620000 reduced_to: 119 - symbol: Sr # 120 coordinates: [ 0.564259535000000, 0.855174340000000, 0.026484130000000 ] mass: 87.620000 reduced_to: 119 - symbol: Sr # 121 coordinates: [ 0.064259535000000, 0.644825660000000, 0.526484130000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 122 coordinates: [ 0.564259535000000, 0.644825660000000, 0.526484130000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 123 coordinates: [ 0.314259535000000, 0.855174340000000, 0.473515870000000 ] mass: 87.620000 reduced_to: 123 - symbol: Sr # 124 coordinates: [ 0.814259535000000, 0.855174340000000, 0.473515870000000 ] mass: 87.620000 reduced_to: 123 - symbol: Sr # 125 coordinates: [ 0.185740465000000, 0.355174340000000, 0.026484130000000 ] mass: 87.620000 reduced_to: 125 - symbol: Sr # 126 coordinates: [ 0.685740465000000, 0.355174340000000, 0.026484130000000 ] mass: 87.620000 reduced_to: 125 - symbol: Sr # 127 coordinates: [ 0.435740465000000, 0.144825660000000, 0.973515870000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 128 coordinates: [ 0.935740465000000, 0.144825660000000, 0.973515870000000 ] mass: 87.620000 reduced_to: 127displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1054378500000000, 0.0288736900000000, -0.0784738000000000 ] - [ 0.0007694600000000, -0.0000990100000000, 0.0003741400000000 ] - [ 0.0005436600000000, 0.0003596000000000, -0.0000698600000000 ] - [ 0.0005424300000000, -0.0001000600000000, -0.0003163900000000 ] - [ -0.0010221900000000, 0.0000418700000000, 0.0016307600000000 ] - [ 0.0007210300000000, -0.0000177900000000, -0.0002977000000000 ] - [ 0.0002963700000000, -0.0003892200000000, -0.0001966100000000 ] - [ -0.0002240700000000, 0.0002258000000000, 0.0000660900000000 ] - [ 0.0007478300000000, -0.0003820700000000, 0.0007798300000000 ] - [ -0.0008421800000000, 0.0003152900000000, -0.0002912700000000 ] - [ -0.0009885200000000, 0.0002112400000000, 0.0004212500000000 ] - [ 0.0005757200000000, 0.0000605300000000, -0.0002832600000000 ] - [ 0.0018167400000000, 0.0001931300000000, -0.0010091700000000 ] - [ 0.0018212100000000, -0.0004173000000000, -0.0004538400000000 ] - [ -0.0019672500000000, 0.0002582000000000, -0.0001760500000000 ] - [ 0.0006424100000000, 0.0000848000000000, 0.0003582400000000 ] - [ -0.0024241400000000, 0.0006485200000000, 0.0009455800000000 ] - [ 0.0007189900000000, -0.0002543800000000, -0.0002602500000000 ] - [ 0.0016751400000000, -0.0002422800000000, -0.0006737900000000 ] - [ 0.0019081100000000, 0.0012672100000000, 0.0017660200000000 ] - [ -0.0018467900000000, 0.0014840200000000, -0.0008557400000000 ] - [ 0.0008037600000000, -0.0002447900000000, 0.0002352700000000 ] - [ 0.0011035600000000, -0.0000338800000000, 0.0000909700000000 ] - [ 0.0022761500000000, 0.0038032500000000, -0.0034763500000000 ] - [ 0.0004539900000000, -0.0000514600000000, -0.0000370600000000 ] - [ -0.0001450100000000, -0.0002740900000000, -0.0000273600000000 ] - [ -0.0026326500000000, -0.0007519400000000, -0.0007530800000000 ] - [ 0.0010658400000000, 0.0003741600000000, 0.0003093500000000 ] - [ 0.0005811500000000, 0.0001623000000000, 0.0002128500000000 ] - [ 0.0006274400000000, -0.0005029300000000, 0.0002394900000000 ] - [ 0.0062571800000000, 0.0094517800000000, 0.0140408200000000 ] - [ 0.0006833600000000, 0.0001827900000000, 0.0002363500000000 ] - [ 0.0116681400000000, -0.0112007500000000, 0.0040553800000000 ] - [ 0.0010703500000000, -0.0003212300000000, -0.0002838300000000 ] - [ 0.0009109600000000, 0.0004232000000000, 0.0001732400000000 ] - [ -0.0011758400000000, -0.0008671100000000, -0.0003811300000000 ] - [ -0.0017148100000000, 0.0022965600000000, 0.0014531400000000 ] - [ 0.0009381900000000, -0.0003231500000000, 0.0001381500000000 ] - [ -0.0000900000000000, 0.0002411800000000, -0.0001538600000000 ] - [ 0.0004045800000000, -0.0002480000000000, 0.0000755500000000 ] - [ 0.0010452000000000, -0.0011918300000000, 0.0008903300000000 ] - [ 0.0007789700000000, -0.0002227200000000, -0.0000946700000000 ] - [ -0.0024322700000000, -0.0037610300000000, -0.0010775300000000 ] - [ 0.0007493200000000, 0.0002271300000000, 0.0000445200000000 ] - [ 0.0011197600000000, -0.0005284000000000, 0.0001708100000000 ] - [ 0.0062302000000000, 0.0022295700000000, 0.0038437200000000 ] - [ -0.0008111800000000, 0.0001723300000000, 0.0006849000000000 ] - [ 0.0007545500000000, 0.0002069600000000, -0.0000917800000000 ] - [ -0.0014874600000000, 0.0024454800000000, -0.0032832600000000 ] - [ 0.0007825900000000, -0.0004244600000000, 0.0003447900000000 ] - [ 0.0007793400000000, 0.0007184300000000, -0.0005683400000000 ] - [ 0.0009673300000000, -0.0004454100000000, 0.0020063200000000 ] - [ -0.0008689800000000, -0.0008921300000000, -0.0002988400000000 ] - [ 0.0006466100000000, -0.0002280400000000, -0.0002350200000000 ] - [ 0.0004108200000000, -0.0006572400000000, 0.0002672900000000 ] - [ 0.0006163700000000, 0.0005625100000000, 0.0003072500000000 ] - [ -0.0001057600000000, -0.0001438600000000, 0.0000172700000000 ] - [ 0.0003153600000000, 0.0002245600000000, -0.0000404000000000 ] - [ -0.0010395500000000, -0.0003804100000000, 0.0006202600000000 ] - [ 0.0006263400000000, 0.0001951000000000, -0.0002420900000000 ] - [ 0.0007038700000000, 0.0001283700000000, -0.0000755100000000 ] - [ 0.0017588900000000, -0.0030587700000000, -0.0032971800000000 ] - [ -0.0225366700000000, -0.0046550400000000, 0.0000062000000000 ] - [ 0.0009022300000000, 0.0003066700000000, -0.0002951900000000 ] - [ 0.0850314200000000, -0.0312504900000000, 0.0548043000000000 ] - [ -0.0009370600000000, -0.0000018400000000, -0.0001151000000000 ] - [ -0.0007944600000000, -0.0001017300000000, 0.0000567200000000 ] - [ -0.0004654000000000, 0.0018588500000000, 0.0011316900000000 ] - [ 0.0020549900000000, 0.0002467000000000, -0.0002221300000000 ] - [ -0.0008580400000000, -0.0000074700000000, 0.0000439600000000 ] - [ -0.0001430000000000, 0.0000233300000000, 0.0001845100000000 ] - [ -0.0000364900000000, -0.0000062900000000, 0.0000554400000000 ] - [ -0.0010443900000000, 0.0005462900000000, -0.0003153500000000 ] - [ -0.0008642100000000, -0.0005479400000000, 0.0006993800000000 ] - [ 0.0028582500000000, 0.0007723000000000, 0.0010666000000000 ] - [ -0.0006989600000000, 0.0000578700000000, 0.0001022400000000 ] - [ -0.0013363400000000, -0.0000411300000000, 0.0006003500000000 ] - [ -0.0034899700000000, 0.0015100400000000, -0.0017867800000000 ] - [ 0.0021625900000000, -0.0015351000000000, 0.0005183900000000 ] - [ -0.0007922900000000, 0.0001642400000000, -0.0002282000000000 ] - [ -0.0018604500000000, -0.0008859500000000, 0.0071011500000000 ] - [ -0.0014604400000000, -0.0000595400000000, 0.0000416900000000 ] - [ -0.0005693600000000, -0.0000691200000000, -0.0001949300000000 ] - [ 0.0005165300000000, -0.0004113100000000, -0.0009139700000000 ] - [ 0.0007254900000000, 0.0002693100000000, 0.0002560800000000 ] - [ -0.0005033900000000, -0.0000544700000000, -0.0000300300000000 ] - [ -0.0015132500000000, 0.0012083700000000, 0.0003908200000000 ] - [ -0.0007452500000000, -0.0008012300000000, 0.0001998100000000 ] - [ 0.0000776400000000, 0.0001028200000000, -0.0003373600000000 ] - [ -0.0002572500000000, -0.0000055100000000, 0.0001034900000000 ] - [ 0.0038586800000000, -0.0026421400000000, 0.0012963400000000 ] - [ -0.0005712700000000, 0.0000623600000000, -0.0000007400000000 ] - [ -0.0005849900000000, -0.0004371500000000, -0.0000809000000000 ] - [ -0.0017796100000000, 0.0022644100000000, 0.0001369900000000 ] - [ 0.0010660300000000, 0.0001492500000000, -0.0032113200000000 ] - [ -0.0005775400000000, 0.0000248700000000, 0.0001776100000000 ] - [ 0.0080986600000000, 0.0045329500000000, -0.0002365300000000 ] - [ -0.0005030400000000, 0.0000843300000000, 0.0001957800000000 ] - [ -0.0008314200000000, -0.0001412400000000, -0.0000544400000000 ] - [ 0.0010212000000000, 0.0008055000000000, -0.0005137500000000 ] - [ 0.0024674600000000, 0.0006522000000000, -0.0007245100000000 ] - [ -0.0009452300000000, -0.0001176000000000, -0.0000073300000000 ] - [ 0.0004263700000000, 0.0000886600000000, 0.0001930100000000 ] - [ -0.0006342900000000, 0.0000469400000000, -0.0001379600000000 ] - [ 0.0005561800000000, 0.0003824500000000, -0.0001913800000000 ] - [ -0.0009479800000000, -0.0004876000000000, -0.0001513500000000 ] - [ 0.0009024000000000, 0.0001942300000000, -0.0002816800000000 ] - [ -0.0006451600000000, 0.0001088600000000, 0.0000508500000000 ] - [ -0.0011956100000000, -0.0000965300000000, -0.0000772000000000 ] - [ 0.0053354100000000, -0.0006142500000000, 0.0025047100000000 ] - [ -0.0002106000000000, -0.0024995600000000, -0.0018106500000000 ] - [ -0.0008726300000000, 0.0000719200000000, -0.0000194200000000 ] - [ 0.0055264100000000, -0.0015260500000000, -0.0013984200000000 ] - [ -0.0009099800000000, -0.0000358400000000, 0.0001050700000000 ] - [ -0.0000917400000000, -0.0004622700000000, 0.0001140700000000 ] - [ -0.0008751900000000, 0.0006496500000000, -0.0001694500000000 ] - [ 0.0004984600000000, 0.0022969100000000, -0.0013657400000000 ] - [ -0.0007914100000000, -0.0001517900000000, -0.0000203200000000 ] - [ -0.0007137900000000, 0.0001825500000000, 0.0001495600000000 ] - [ 0.0006321900000000, 0.0001855200000000, -0.0001676900000000 ] - [ -0.0007059100000000, 0.0001447800000000, 0.0000141800000000 ] - [ 0.0008171600000000, -0.0009967600000000, -0.0008329700000000 ] - [ 0.0003967200000000, -0.0002108200000000, 0.0001314000000000 ] - [ -0.0006174400000000, 0.0001112600000000, 0.0000345500000000 ] - [ -0.0038858500000000, -0.0002850800000000, -0.0003897800000000 ] - [ -0.0014668200000000, 0.0001271200000000, 0.0004079100000000 ] - [ 0.0034426000000000, 0.0014380700000000, 0.0042862300000000 ] - [ -0.0007636300000000, 0.0000534400000000, 0.0000966000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1054845700000000, -0.0302300600000000, 0.0807042500000000 ] - [ -0.0008047000000000, 0.0000673300000000, -0.0003511100000000 ] - [ -0.0005752300000000, -0.0003261200000000, 0.0000427900000000 ] - [ -0.0005778300000000, 0.0001295900000000, 0.0002909900000000 ] - [ 0.0010589800000000, -0.0000132100000000, -0.0016042600000000 ] - [ -0.0006750000000000, 0.0000471300000000, 0.0003135200000000 ] - [ -0.0002495100000000, 0.0003638200000000, 0.0001841600000000 ] - [ 0.0002600500000000, -0.0002524600000000, -0.0000851500000000 ] - [ -0.0007020800000000, 0.0004097700000000, -0.0007950800000000 ] - [ 0.0008788300000000, -0.0002871100000000, 0.0002748600000000 ] - [ 0.0010271400000000, -0.0002467600000000, -0.0003966400000000 ] - [ -0.0005329500000000, -0.0000885400000000, 0.0003027500000000 ] - [ -0.0018547400000000, -0.0002255400000000, 0.0009807800000000 ] - [ -0.0018508100000000, 0.0003916300000000, 0.0004530000000000 ] - [ 0.0019195500000000, -0.0002277000000000, 0.0001927800000000 ] - [ -0.0006756100000000, -0.0000537300000000, -0.0003322400000000 ] - [ 0.0023001300000000, -0.0006448100000000, -0.0009699000000000 ] - [ -0.0008263200000000, 0.0002501200000000, 0.0002352100000000 ] - [ -0.0017952900000000, 0.0002457600000000, 0.0007008100000000 ] - [ -0.0020194900000000, -0.0012647300000000, -0.0017429700000000 ] - [ 0.0019625700000000, -0.0014817100000000, 0.0008399700000000 ] - [ -0.0006838900000000, 0.0002442000000000, -0.0002536400000000 ] - [ -0.0009814500000000, 0.0000332600000000, -0.0000736000000000 ] - [ -0.0021239200000000, -0.0037515900000000, 0.0034513300000000 ] - [ -0.0003288600000000, 0.0000463000000000, 0.0000498900000000 ] - [ 0.0002581600000000, 0.0002725400000000, 0.0000456700000000 ] - [ 0.0027489900000000, 0.0007414000000000, 0.0007112800000000 ] - [ -0.0009411400000000, -0.0003706000000000, -0.0003244200000000 ] - [ -0.0006882500000000, -0.0001667300000000, -0.0001880100000000 ] - [ -0.0007382500000000, 0.0004993000000000, -0.0002195700000000 ] - [ -0.0062614500000000, -0.0094410900000000, -0.0140818000000000 ] - [ -0.0006958600000000, -0.0001882200000000, -0.0002196200000000 ] - [ -0.0116833300000000, 0.0112115500000000, -0.0041721500000000 ] - [ -0.0010337400000000, 0.0002269300000000, 0.0002828900000000 ] - [ -0.0008811200000000, -0.0003319600000000, -0.0001737600000000 ] - [ 0.0011909900000000, 0.0009535200000000, 0.0003795000000000 ] - [ 0.0016758700000000, -0.0022146700000000, -0.0014584700000000 ] - [ -0.0009645700000000, 0.0004148300000000, -0.0001389700000000 ] - [ 0.0000643100000000, -0.0003343200000000, 0.0001554000000000 ] - [ -0.0004332400000000, 0.0001514500000000, -0.0000722400000000 ] - [ -0.0010688000000000, 0.0012802700000000, -0.0008872800000000 ] - [ -0.0008090400000000, 0.0003191900000000, 0.0000967700000000 ] - [ 0.0023857500000000, 0.0036620500000000, 0.0010753700000000 ] - [ -0.0007754600000000, -0.0003184400000000, -0.0000448800000000 ] - [ -0.0010861700000000, 0.0004340200000000, -0.0001703700000000 ] - [ -0.0061754200000000, -0.0022997200000000, -0.0038015300000000 ] - [ 0.0008467700000000, -0.0000739300000000, -0.0006857300000000 ] - [ -0.0007224700000000, -0.0001149400000000, 0.0000909800000000 ] - [ 0.0014774200000000, -0.0024490200000000, 0.0033040400000000 ] - [ -0.0007984500000000, 0.0004279600000000, -0.0003291600000000 ] - [ -0.0007948100000000, -0.0007233400000000, 0.0005525800000000 ] - [ -0.0009934500000000, 0.0004433700000000, -0.0020070500000000 ] - [ 0.0008777400000000, 0.0008912500000000, 0.0003196500000000 ] - [ -0.0006246800000000, 0.0002243300000000, 0.0002501300000000 ] - [ -0.0003884500000000, 0.0006621400000000, -0.0002816400000000 ] - [ -0.0005983900000000, -0.0005604100000000, -0.0003254800000000 ] - [ 0.0001225300000000, 0.0001461400000000, -0.0000381000000000 ] - [ -0.0002964900000000, -0.0002241900000000, 0.0000221200000000 ] - [ 0.0010508300000000, 0.0003842100000000, -0.0006068900000000 ] - [ -0.0006063900000000, -0.0001905000000000, 0.0002564000000000 ] - [ -0.0007207300000000, -0.0001176700000000, 0.0000632500000000 ] - [ -0.0017664100000000, 0.0030274300000000, 0.0032520000000000 ] - [ 0.0225768100000000, 0.0046516100000000, 0.0000796800000000 ] - [ -0.0010107300000000, -0.0003047200000000, 0.0002733100000000 ] - [ -0.0858318100000000, 0.0322121400000000, -0.0568159500000000 ] - [ 0.0009058100000000, -0.0000151900000000, 0.0000702900000000 ] - [ 0.0007587300000000, 0.0001171400000000, -0.0000143600000000 ] - [ 0.0004388700000000, -0.0018238300000000, -0.0010736900000000 ] - [ -0.0020209100000000, -0.0002263900000000, 0.0001785800000000 ] - [ 0.0008737000000000, 0.0000230700000000, -0.0000898300000000 ] - [ 0.0001612800000000, -0.0000406100000000, -0.0001385000000000 ] - [ 0.0000642500000000, -0.0000112800000000, -0.0000077200000000 ] - [ 0.0010620800000000, -0.0005271700000000, 0.0003616800000000 ] - [ 0.0008791200000000, 0.0005519700000000, -0.0006423100000000 ] - [ -0.0028303400000000, -0.0007886900000000, -0.0011181300000000 ] - [ 0.0007238400000000, -0.0000731900000000, -0.0001490500000000 ] - [ 0.0013048000000000, 0.0000250900000000, -0.0005557300000000 ] - [ 0.0034534100000000, -0.0015227200000000, 0.0018077600000000 ] - [ -0.0021958200000000, 0.0015523800000000, -0.0005587400000000 ] - [ 0.0007602600000000, -0.0001466900000000, 0.0001852400000000 ] - [ 0.0016129000000000, 0.0010332200000000, -0.0070275000000000 ] - [ 0.0013650600000000, 0.0001496900000000, -0.0000185500000000 ] - [ 0.0005465200000000, 0.0000368200000000, 0.0000065700000000 ] - [ -0.0005320500000000, 0.0003782800000000, 0.0007290900000000 ] - [ -0.0006985700000000, -0.0002956000000000, -0.0000713400000000 ] - [ 0.0005215100000000, 0.0000269800000000, 0.0002158300000000 ] - [ 0.0015284700000000, -0.0011786100000000, -0.0005734700000000 ] - [ 0.0007593300000000, 0.0008244200000000, -0.0003858700000000 ] - [ -0.0000602500000000, -0.0001325100000000, 0.0001532200000000 ] - [ 0.0002768400000000, -0.0000230000000000, -0.0002875700000000 ] - [ -0.0038142700000000, 0.0027282300000000, -0.0010981700000000 ] - [ 0.0005892100000000, -0.0000325800000000, 0.0001822100000000 ] - [ 0.0005620700000000, 0.0004675000000000, -0.0001048800000000 ] - [ 0.0017427000000000, -0.0022128600000000, -0.0003226200000000 ] - [ -0.0010855700000000, -0.0001840600000000, 0.0033748000000000 ] - [ 0.0005535900000000, -0.0000562800000000, 0.0000090300000000 ] - [ -0.0081248000000000, -0.0046203400000000, 0.0004691900000000 ] - [ 0.0004796400000000, -0.0000545000000000, -0.0000104400000000 ] - [ 0.0007340900000000, 0.0000516900000000, 0.0000303200000000 ] - [ -0.0011022400000000, -0.0008958500000000, 0.0004889300000000 ] - [ -0.0023553700000000, -0.0007335800000000, 0.0007456600000000 ] - [ 0.0010276300000000, 0.0000246600000000, 0.0000336200000000 ] - [ -0.0003428700000000, 0.0000028700000000, -0.0002203900000000 ] - [ 0.0007226100000000, 0.0000460700000000, 0.0001115500000000 ] - [ -0.0004685800000000, -0.0004778800000000, 0.0001660900000000 ] - [ 0.0010321100000000, 0.0003960100000000, 0.0001265100000000 ] - [ -0.0008031200000000, -0.0000994400000000, 0.0003064300000000 ] - [ 0.0007286000000000, -0.0000180500000000, -0.0000276600000000 ] - [ 0.0011000700000000, 0.0001873800000000, 0.0000525000000000 ] - [ -0.0047995500000000, 0.0008834700000000, -0.0028007200000000 ] - [ 0.0001184800000000, 0.0024066100000000, 0.0018314600000000 ] - [ 0.0007798800000000, -0.0001618900000000, 0.0000433100000000 ] - [ -0.0054565000000000, 0.0016228500000000, 0.0015458900000000 ] - [ 0.0009521400000000, 0.0001166300000000, -0.0000193400000000 ] - [ 0.0001361700000000, 0.0003810000000000, -0.0001996000000000 ] - [ 0.0009203600000000, -0.0007293400000000, 0.0000833400000000 ] - [ -0.0005516700000000, -0.0023719000000000, 0.0014452400000000 ] - [ 0.0007432500000000, 0.0000680600000000, 0.0001081000000000 ] - [ 0.0006613700000000, -0.0000956100000000, -0.0002360900000000 ] - [ -0.0006695800000000, -0.0001006500000000, 0.0000796800000000 ] - [ 0.0006566100000000, -0.0002297300000000, -0.0001002900000000 ] - [ -0.0008534100000000, 0.0009105600000000, 0.0007421100000000 ] - [ -0.0004411700000000, 0.0002953800000000, -0.0000449800000000 ] - [ 0.0005691000000000, -0.0000251500000000, 0.0000522200000000 ] - [ 0.0039249800000000, 0.0003644300000000, 0.0003027100000000 ] - [ 0.0014965900000000, -0.0000418000000000, -0.0004895700000000 ] - [ -0.0033477800000000, -0.0015366800000000, -0.0042237300000000 ] - [ 0.0008052000000000, -0.0001368200000000, -0.0000087600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0300920500000000, -0.0894699700000000, 0.0674235500000000 ] - [ -0.0000996200000000, -0.0000531100000000, 0.0000138700000000 ] - [ 0.0001054900000000, -0.0001757200000000, -0.0004232600000000 ] - [ -0.0003538300000000, -0.0001787000000000, 0.0003890700000000 ] - [ 0.0000442400000000, 0.0009172500000000, -0.0002853800000000 ] - [ -0.0000103800000000, 0.0000465700000000, 0.0000035500000000 ] - [ 0.0003875600000000, 0.0006737800000000, 0.0008623600000000 ] - [ -0.0002260600000000, 0.0001757700000000, -0.0001074900000000 ] - [ -0.0003773800000000, 0.0004847900000000, -0.0007126200000000 ] - [ 0.0003148800000000, 0.0003069500000000, -0.0001846800000000 ] - [ -0.0002109700000000, 0.0034079000000000, -0.0003522900000000 ] - [ -0.0000582900000000, 0.0000050500000000, 0.0000751900000000 ] - [ -0.0004160500000000, -0.0003493600000000, 0.0005526100000000 ] - [ 0.0001956800000000, -0.0003524700000000, -0.0002015800000000 ] - [ -0.0002520500000000, -0.0015551400000000, -0.0013832400000000 ] - [ -0.0000797000000000, -0.0000312400000000, -0.0000494700000000 ] - [ -0.0004558300000000, 0.0007109900000000, -0.0037391500000000 ] - [ -0.0000497400000000, -0.0000338400000000, -0.0000265100000000 ] - [ -0.0001571000000000, -0.0000775000000000, 0.0000938100000000 ] - [ 0.0000314800000000, -0.0001294900000000, 0.0001874600000000 ] - [ 0.0007964700000000, -0.0000966700000000, 0.0009328400000000 ] - [ -0.0000731200000000, 0.0000542300000000, -0.0000431400000000 ] - [ -0.0004289500000000, 0.0001127600000000, -0.0001610200000000 ] - [ 0.0009781600000000, 0.0002651900000000, -0.0000964900000000 ] - [ 0.0005219500000000, -0.0001559000000000, -0.0003275000000000 ] - [ -0.0004000400000000, 0.0002534600000000, 0.0001106500000000 ] - [ 0.0001094900000000, 0.0011004900000000, 0.0025146200000000 ] - [ 0.0000158800000000, -0.0000009100000000, -0.0000335800000000 ] - [ -0.0001123500000000, -0.0001898200000000, 0.0000884200000000 ] - [ -0.0004431400000000, 0.0001481200000000, -0.0000892800000000 ] - [ 0.0014149100000000, -0.0238861900000000, 0.0033526400000000 ] - [ -0.0001170700000000, -0.0001573500000000, -0.0000855800000000 ] - [ -0.0135422800000000, 0.0080704500000000, -0.0057831900000000 ] - [ -0.0000341900000000, -0.0000269800000000, 0.0000202800000000 ] - [ -0.0001310700000000, -0.0000711600000000, -0.0001029300000000 ] - [ -0.0005094300000000, 0.0001381500000000, 0.0000798600000000 ] - [ 0.0005032800000000, -0.0006939700000000, -0.0003808500000000 ] - [ -0.0001751800000000, 0.0001105300000000, -0.0000837300000000 ] - [ 0.0038537300000000, 0.0021833000000000, -0.0009270300000000 ] - [ -0.0001687100000000, -0.0000548900000000, -0.0000144900000000 ] - [ -0.0009510600000000, 0.0004863500000000, -0.0008047800000000 ] - [ 0.0001334000000000, -0.0001291100000000, -0.0001128900000000 ] - [ 0.0004762100000000, 0.0053731200000000, 0.0018728800000000 ] - [ -0.0000084700000000, -0.0000569900000000, 0.0000815700000000 ] - [ -0.0001234800000000, -0.0000390200000000, 0.0000373000000000 ] - [ 0.0033961500000000, -0.0006006900000000, 0.0014069300000000 ] - [ 0.0015863300000000, 0.0011096500000000, -0.0011949500000000 ] - [ -0.0001445100000000, 0.0000007500000000, 0.0000408600000000 ] - [ 0.0016592000000000, 0.0000900100000000, -0.0048817100000000 ] - [ -0.0000633300000000, -0.0000498700000000, 0.0000237000000000 ] - [ -0.0001162300000000, -0.0004027800000000, 0.0002378500000000 ] - [ -0.0011239300000000, -0.0016093400000000, 0.0004090100000000 ] - [ -0.0006630800000000, 0.0025248600000000, 0.0014294500000000 ] - [ -0.0001124400000000, 0.0001357300000000, 0.0001133000000000 ] - [ -0.0004210400000000, 0.0008526300000000, -0.0000479500000000 ] - [ 0.0000753100000000, 0.0003981100000000, 0.0002183400000000 ] - [ -0.0002871300000000, 0.0009754400000000, -0.0006309500000000 ] - [ -0.0001265100000000, 0.0003039300000000, -0.0002064700000000 ] - [ 0.0004176200000000, 0.0014097300000000, 0.0001059000000000 ] - [ 0.0000392000000000, 0.0001396500000000, -0.0000741200000000 ] - [ -0.0001797100000000, -0.0004171400000000, -0.0001431900000000 ] - [ -0.0011423200000000, -0.0004655300000000, 0.0007464900000000 ] - [ 0.0040407700000000, 0.0063150300000000, -0.0142105200000000 ] - [ -0.0002144100000000, -0.0000706400000000, 0.0000457700000000 ] - [ -0.0298261600000000, 0.0757118000000000, -0.0427649600000000 ] - [ 0.0000850200000000, 0.0000687200000000, -0.0000093800000000 ] - [ -0.0000114100000000, 0.0001434800000000, 0.0002708900000000 ] - [ 0.0004439800000000, -0.0002421100000000, -0.0002760600000000 ] - [ -0.0011142300000000, -0.0010890900000000, -0.0007910100000000 ] - [ 0.0000756500000000, -0.0000883000000000, 0.0000441700000000 ] - [ -0.0010238900000000, -0.0013517500000000, 0.0004601800000000 ] - [ 0.0002537500000000, -0.0001926600000000, 0.0000280700000000 ] - [ 0.0007141200000000, -0.0005663100000000, 0.0003669400000000 ] - [ -0.0004602800000000, -0.0002949200000000, 0.0002176600000000 ] - [ -0.0018881200000000, -0.0024493500000000, -0.0016819400000000 ] - [ 0.0000880600000000, -0.0000919900000000, -0.0000928400000000 ] - [ 0.0001877300000000, -0.0000207700000000, -0.0003013900000000 ] - [ -0.0005912900000000, 0.0018260300000000, -0.0012860900000000 ] - [ -0.0002666500000000, -0.0011963100000000, 0.0026325400000000 ] - [ 0.0000719300000000, 0.0000752200000000, -0.0000090900000000 ] - [ 0.0004711600000000, 0.0058677400000000, -0.0030679800000000 ] - [ -0.0000400500000000, 0.0000668100000000, 0.0000119200000000 ] - [ 0.0001210200000000, 0.0002048700000000, 0.0001081100000000 ] - [ -0.0002293300000000, 0.0003984200000000, -0.0000765900000000 ] - [ 0.0000336600000000, -0.0010371400000000, 0.0000950100000000 ] - [ 0.0000703800000000, -0.0000617000000000, 0.0001208000000000 ] - [ 0.0015486000000000, -0.0010998800000000, -0.0007814700000000 ] - [ -0.0000456400000000, -0.0001713800000000, -0.0001850900000000 ] - [ -0.0003110300000000, -0.0003788100000000, 0.0004156700000000 ] - [ 0.0001165800000000, -0.0003066900000000, -0.0001138600000000 ] - [ -0.0008823100000000, -0.0076925800000000, -0.0018430900000000 ] - [ 0.0000579600000000, -0.0000544400000000, 0.0000851700000000 ] - [ -0.0001075600000000, 0.0003665700000000, -0.0003629000000000 ] - [ 0.0017618800000000, -0.0003127900000000, -0.0000022100000000 ] - [ -0.0001274100000000, 0.0012855100000000, 0.0024020600000000 ] - [ 0.0000112100000000, 0.0000469900000000, 0.0001132800000000 ] - [ 0.0016625900000000, 0.0118342300000000, -0.0001007200000000 ] - [ 0.0000577500000000, 0.0000824000000000, 0.0000561900000000 ] - [ -0.0001128600000000, 0.0001076700000000, 0.0000958900000000 ] - [ 0.0007513100000000, 0.0001189000000000, 0.0001429700000000 ] - [ -0.0014198500000000, -0.0019729600000000, 0.0012315400000000 ] - [ 0.0003272800000000, -0.0000609400000000, 0.0000343300000000 ] - [ -0.0006658900000000, -0.0009549900000000, -0.0009450800000000 ] - [ 0.0002268800000000, -0.0000993300000000, -0.0000425600000000 ] - [ 0.0003779600000000, -0.0004383300000000, 0.0003141100000000 ] - [ 0.0000322200000000, -0.0001187200000000, 0.0000922600000000 ] - [ 0.0008516500000000, -0.0012855300000000, 0.0004984600000000 ] - [ -0.0001350000000000, 0.0000354200000000, -0.0000231800000000 ] - [ 0.0002327400000000, 0.0001607200000000, -0.0000970500000000 ] - [ -0.0014023900000000, 0.0070366600000000, -0.0020958600000000 ] - [ -0.0003073900000000, 0.0010683100000000, 0.0015548100000000 ] - [ 0.0002114300000000, -0.0000243300000000, 0.0000261100000000 ] - [ 0.0012367400000000, 0.0057266100000000, 0.0036391100000000 ] - [ 0.0001340600000000, 0.0000774800000000, 0.0000215300000000 ] - [ -0.0010899700000000, 0.0002733400000000, 0.0001491300000000 ] - [ 0.0001801600000000, 0.0000742100000000, -0.0001285600000000 ] - [ 0.0001526300000000, -0.0035015700000000, 0.0015129800000000 ] - [ -0.0000213400000000, -0.0000707200000000, 0.0000293700000000 ] - [ 0.0000810800000000, -0.0001161300000000, -0.0002599600000000 ] - [ 0.0005074400000000, -0.0003470300000000, -0.0001750900000000 ] - [ -0.0000190000000000, -0.0002757800000000, 0.0001146900000000 ] - [ -0.0003279200000000, -0.0002727700000000, -0.0000006900000000 ] - [ -0.0001889700000000, -0.0018301100000000, 0.0006706300000000 ] - [ 0.0000933000000000, -0.0000069300000000, 0.0000669300000000 ] - [ 0.0021214700000000, 0.0007700700000000, 0.0002150000000000 ] - [ 0.0000228700000000, 0.0003337000000000, 0.0000134700000000 ] - [ 0.0005105100000000, -0.0013744800000000, -0.0059481900000000 ] - [ 0.0001019300000000, -0.0000114900000000, 0.0000427900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0290020100000000, 0.0902292200000000, -0.0663397400000000 ] - [ 0.0000678100000000, 0.0000129200000000, 0.0000220100000000 ] - [ -0.0001194900000000, 0.0002341300000000, 0.0003634000000000 ] - [ 0.0003304200000000, 0.0002258200000000, -0.0004373000000000 ] - [ -0.0000096800000000, -0.0008859800000000, 0.0003196300000000 ] - [ 0.0000435400000000, -0.0000085900000000, 0.0000281400000000 ] - [ -0.0003670400000000, -0.0007222700000000, -0.0009127900000000 ] - [ 0.0002545500000000, -0.0002230600000000, 0.0000606400000000 ] - [ 0.0004090700000000, -0.0004467700000000, 0.0006789800000000 ] - [ -0.0002858200000000, -0.0002690100000000, 0.0001505800000000 ] - [ 0.0002456800000000, -0.0034601700000000, 0.0003689900000000 ] - [ 0.0000857200000000, -0.0000477700000000, -0.0000347500000000 ] - [ 0.0003964100000000, 0.0003123400000000, -0.0005990900000000 ] - [ -0.0002236900000000, 0.0003131100000000, 0.0001584900000000 ] - [ 0.0002317200000000, 0.0016213700000000, 0.0014442400000000 ] - [ 0.0000627800000000, 0.0000854000000000, 0.0001088100000000 ] - [ 0.0003578700000000, -0.0007116000000000, 0.0037683800000000 ] - [ -0.0000467400000000, 0.0000217900000000, -0.0000117200000000 ] - [ 0.0000636200000000, 0.0000796800000000, -0.0000730600000000 ] - [ -0.0001389900000000, 0.0001331300000000, -0.0001616300000000 ] - [ -0.0006853100000000, 0.0000945400000000, -0.0009682800000000 ] - [ 0.0001797100000000, -0.0000492000000000, 0.0000148000000000 ] - [ 0.0005394600000000, -0.0001215400000000, 0.0001865000000000 ] - [ -0.0008828300000000, -0.0002859000000000, 0.0001351100000000 ] - [ -0.0004205200000000, 0.0001641900000000, 0.0003577500000000 ] - [ 0.0005065000000000, -0.0002425300000000, -0.0000786700000000 ] - [ -0.0000087800000000, -0.0011037900000000, -0.0025353900000000 ] - [ 0.0000998200000000, 0.0000005400000000, 0.0000154700000000 ] - [ 0.0000175700000000, 0.0001777200000000, -0.0000503900000000 ] - [ 0.0003423800000000, -0.0001560300000000, 0.0001170200000000 ] - [ -0.0014391400000000, 0.0237479200000000, -0.0033056000000000 ] - [ 0.0000842300000000, 0.0001191900000000, 0.0000768500000000 ] - [ 0.0134713400000000, -0.0081462000000000, 0.0056457000000000 ] - [ 0.0000442700000000, -0.0000418900000000, -0.0000055600000000 ] - [ 0.0001207800000000, 0.0001243700000000, 0.0000804100000000 ] - [ 0.0005274800000000, -0.0000674200000000, -0.0000955200000000 ] - [ -0.0005173000000000, 0.0007534600000000, 0.0003899400000000 ] - [ 0.0001607500000000, -0.0000371500000000, 0.0000924600000000 ] - [ -0.0039226700000000, -0.0022795900000000, 0.0009322800000000 ] - [ 0.0001646700000000, -0.0000129100000000, 0.0000016000000000 ] - [ 0.0009479200000000, -0.0004254000000000, 0.0007977300000000 ] - [ -0.0001386200000000, 0.0001938900000000, 0.0000991600000000 ] - [ -0.0004824100000000, -0.0054908100000000, -0.0018767700000000 ] - [ 0.0000015000000000, -0.0000078000000000, -0.0000681700000000 ] - [ 0.0001327800000000, -0.0000306600000000, -0.0000522100000000 ] - [ -0.0033814200000000, 0.0005355500000000, -0.0014266900000000 ] - [ -0.0015932800000000, -0.0010491100000000, 0.0012235100000000 ] - [ 0.0001455500000000, 0.0000577000000000, -0.0000204900000000 ] - [ -0.0017140600000000, 0.0000083900000000, 0.0048505200000000 ] - [ 0.0000186900000000, 0.0001038300000000, -0.0000481700000000 ] - [ 0.0000815900000000, 0.0003674800000000, -0.0002290000000000 ] - [ 0.0010878500000000, 0.0015756000000000, -0.0003982600000000 ] - [ 0.0007066100000000, -0.0025848900000000, -0.0014632200000000 ] - [ 0.0001499800000000, -0.0001792900000000, -0.0001284300000000 ] - [ 0.0004592500000000, -0.0008180300000000, 0.0000616100000000 ] - [ -0.0000426500000000, -0.0003633400000000, -0.0002079400000000 ] - [ 0.0003242400000000, -0.0010242900000000, 0.0006524500000000 ] - [ 0.0001667000000000, -0.0003493900000000, 0.0002247800000000 ] - [ -0.0003908000000000, -0.0013879100000000, -0.0000950700000000 ] - [ -0.0000104600000000, -0.0001079300000000, 0.0000654700000000 ] - [ 0.0001337600000000, 0.0004769600000000, 0.0001693200000000 ] - [ 0.0011019200000000, 0.0005279600000000, -0.0007225100000000 ] - [ -0.0042411400000000, -0.0063398300000000, 0.0140732200000000 ] - [ 0.0001046000000000, 0.0000724100000000, -0.0000688700000000 ] - [ 0.0291951500000000, -0.0754740200000000, 0.0416860700000000 ] - [ -0.0001034100000000, -0.0000740900000000, -0.0000388800000000 ] - [ 0.0000033100000000, -0.0001438400000000, -0.0002280700000000 ] - [ -0.0004572800000000, 0.0002402000000000, 0.0003197400000000 ] - [ 0.0011302500000000, 0.0011122000000000, 0.0007399100000000 ] - [ -0.0000593500000000, 0.0000921600000000, -0.0000903500000000 ] - [ 0.0010523100000000, 0.0013661200000000, -0.0004229200000000 ] - [ -0.0002401100000000, 0.0001849000000000, 0.0000210900000000 ] - [ -0.0007052400000000, 0.0005720200000000, -0.0003240600000000 ] - [ 0.0004806600000000, 0.0003058000000000, -0.0001760200000000 ] - [ 0.0018953500000000, 0.0024680500000000, 0.0016655100000000 ] - [ -0.0000704500000000, 0.0000844800000000, 0.0000479500000000 ] - [ -0.0002119200000000, 0.0000143700000000, 0.0003484200000000 ] - [ 0.0005783000000000, -0.0018266400000000, 0.0013338400000000 ] - [ 0.0002836900000000, 0.0011696000000000, -0.0026917400000000 ] - [ -0.0000825300000000, -0.0000718600000000, -0.0000357300000000 ] - [ -0.0006020600000000, -0.0057809600000000, 0.0031536900000000 ] - [ -0.0000408800000000, 0.0000165300000000, 0.0000180600000000 ] - [ -0.0001398100000000, -0.0002524900000000, -0.0002944900000000 ] - [ 0.0002114100000000, -0.0004426900000000, -0.0001069500000000 ] - [ -0.0000140800000000, 0.0010086000000000, 0.0000921800000000 ] - [ -0.0000513500000000, 0.0000344200000000, 0.0000691600000000 ] - [ -0.0015366700000000, 0.0011458700000000, 0.0005970400000000 ] - [ 0.0000625900000000, 0.0002138100000000, 0.0000064000000000 ] - [ 0.0003305000000000, 0.0003463900000000, -0.0006062500000000 ] - [ -0.0000961200000000, 0.0002783600000000, -0.0000766200000000 ] - [ 0.0009066000000000, 0.0077649100000000, 0.0020290100000000 ] - [ -0.0000395200000000, 0.0000912600000000, 0.0000919400000000 ] - [ 0.0000903700000000, -0.0003316600000000, 0.0001778800000000 ] - [ -0.0017984100000000, 0.0003501700000000, -0.0001878600000000 ] - [ 0.0001095300000000, -0.0013327200000000, -0.0022478300000000 ] - [ -0.0000315100000000, -0.0000950500000000, 0.0000723100000000 ] - [ -0.0020127000000000, -0.0126961000000000, 0.0004599900000000 ] - [ -0.0000798500000000, -0.0000453600000000, 0.0001334200000000 ] - [ 0.0000219500000000, -0.0002010900000000, -0.0001227600000000 ] - [ -0.0008458000000000, -0.0002165100000000, -0.0001724000000000 ] - [ 0.0015028500000000, 0.0019004100000000, -0.0012042000000000 ] - [ -0.0002423200000000, -0.0000273100000000, 0.0000020700000000 ] - [ 0.0007655200000000, 0.0010579900000000, 0.0009253700000000 ] - [ -0.0001398200000000, 0.0001982400000000, 0.0000122400000000 ] - [ -0.0002883000000000, 0.0003517300000000, -0.0003447800000000 ] - [ 0.0000512200000000, 0.0000351400000000, -0.0001313400000000 ] - [ -0.0007807600000000, 0.0013913700000000, -0.0004746400000000 ] - [ 0.0002217200000000, 0.0000599100000000, 0.0000487700000000 ] - [ -0.0003198500000000, -0.0000720800000000, 0.0000655700000000 ] - [ 0.0013751400000000, -0.0069461400000000, 0.0020435100000000 ] - [ 0.0002283400000000, -0.0011851200000000, -0.0015348900000000 ] - [ -0.0003002800000000, -0.0000679700000000, -0.0000059000000000 ] - [ -0.0012013300000000, -0.0056687200000000, -0.0035624600000000 ] - [ -0.0000957600000000, -0.0000104300000000, 0.0000620800000000 ] - [ 0.0011415300000000, -0.0003540900000000, -0.0002328400000000 ] - [ -0.0001300700000000, -0.0001520900000000, 0.0000500000000000 ] - [ -0.0001952400000000, 0.0034363200000000, -0.0014314100000000 ] - [ -0.0000117100000000, -0.0000034300000000, 0.0000649500000000 ] - [ -0.0001294800000000, 0.0001978700000000, 0.0001753900000000 ] - [ -0.0005598000000000, 0.0004303400000000, 0.0000907400000000 ] - [ -0.0000170500000000, 0.0002047000000000, -0.0002054200000000 ] - [ 0.0002833800000000, 0.0002025300000000, -0.0000848700000000 ] - [ 0.0001552700000000, 0.0019327600000000, -0.0006049500000000 ] - [ -0.0001420900000000, 0.0000911700000000, 0.0000258000000000 ] - [ -0.0021008700000000, -0.0006998500000000, -0.0003006000000000 ] - [ 0.0000217000000000, -0.0002664400000000, -0.0000956700000000 ] - [ -0.0004735500000000, 0.0012619800000000, 0.0060474300000000 ] - [ -0.0000575800000000, -0.0000665200000000, 0.0000387000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0778596600000000, 0.0652323300000000, -0.1808371900000000 ] - [ 0.0003428800000000, -0.0000197500000000, 0.0000556000000000 ] - [ 0.0002819600000000, 0.0004282200000000, 0.0006613500000000 ] - [ 0.0000343000000000, -0.0003848000000000, 0.0006661400000000 ] - [ -0.0015986600000000, 0.0003223400000000, 0.0042832400000000 ] - [ 0.0003268300000000, 0.0000183700000000, 0.0000044600000000 ] - [ -0.0001670800000000, -0.0008966600000000, -0.0009984900000000 ] - [ 0.0000950700000000, 0.0000685600000000, -0.0002037200000000 ] - [ 0.0008048600000000, -0.0006837200000000, 0.0014360100000000 ] - [ -0.0002564900000000, -0.0001544900000000, 0.0007752900000000 ] - [ -0.0003815900000000, -0.0003672200000000, -0.0016175600000000 ] - [ 0.0003115500000000, 0.0000437000000000, -0.0002429800000000 ] - [ 0.0004322400000000, 0.0001633100000000, -0.0020349700000000 ] - [ 0.0009702300000000, -0.0005858600000000, -0.0020345000000000 ] - [ -0.0002078900000000, 0.0014209000000000, 0.0041775100000000 ] - [ 0.0003239600000000, 0.0000904300000000, 0.0002945400000000 ] - [ -0.0001316900000000, -0.0014944300000000, 0.0015325800000000 ] - [ 0.0002633800000000, -0.0000969400000000, -0.0000988800000000 ] - [ -0.0019688300000000, 0.0000597800000000, 0.0002178600000000 ] - [ 0.0015417300000000, 0.0010657100000000, 0.0013550600000000 ] - [ -0.0013889100000000, 0.0021311100000000, -0.0008961600000000 ] - [ 0.0003790500000000, -0.0001089800000000, 0.0000767600000000 ] - [ 0.0011718300000000, -0.0001561900000000, 0.0001779900000000 ] - [ -0.0015442400000000, -0.0005906800000000, 0.0002001900000000 ] - [ -0.0001562000000000, -0.0000355700000000, 0.0001643100000000 ] - [ 0.0005769800000000, -0.0004577300000000, -0.0001131100000000 ] - [ -0.0016933000000000, 0.0046491900000000, 0.0034361900000000 ] - [ 0.0006352000000000, 0.0002451000000000, 0.0002214100000000 ] - [ 0.0006613400000000, 0.0001826300000000, 0.0001635500000000 ] - [ 0.0000385400000000, -0.0000141900000000, -0.0002025900000000 ] - [ 0.0142041900000000, 0.0157910000000000, 0.0193274600000000 ] - [ 0.0002519600000000, 0.0000780500000000, 0.0000491800000000 ] - [ 0.0138115800000000, -0.0149492400000000, -0.0190634600000000 ] - [ 0.0005848700000000, -0.0001895300000000, -0.0002883200000000 ] - [ 0.0006537600000000, 0.0003628200000000, 0.0002498000000000 ] - [ -0.0000647700000000, 0.0001991700000000, 0.0006595600000000 ] - [ -0.0002129500000000, 0.0040436900000000, 0.0040079200000000 ] - [ 0.0005023500000000, -0.0001337300000000, 0.0002164600000000 ] - [ -0.0021276400000000, -0.0012265000000000, 0.0000343800000000 ] - [ 0.0003961800000000, -0.0000701200000000, -0.0001055000000000 ] - [ 0.0012527500000000, -0.0015631800000000, 0.0015766400000000 ] - [ -0.0000842400000000, 0.0004022700000000, 0.0002964300000000 ] - [ -0.0011415700000000, -0.0019997200000000, -0.0016748300000000 ] - [ 0.0002971500000000, 0.0000497900000000, -0.0000995400000000 ] - [ 0.0002565400000000, 0.0001447000000000, -0.0002459000000000 ] - [ 0.0045963000000000, 0.0016822100000000, -0.0007513400000000 ] - [ -0.0027539700000000, -0.0018168400000000, 0.0020874100000000 ] - [ 0.0003471500000000, 0.0000790400000000, 0.0000681800000000 ] - [ -0.0038025900000000, -0.0052452300000000, 0.0091524100000000 ] - [ 0.0005002000000000, -0.0002784300000000, 0.0002445200000000 ] - [ 0.0002141600000000, 0.0003322700000000, -0.0002059400000000 ] - [ 0.0046435500000000, 0.0004987200000000, 0.0002914600000000 ] - [ -0.0001831500000000, -0.0018306800000000, -0.0006672200000000 ] - [ 0.0004264800000000, -0.0002250400000000, -0.0001978500000000 ] - [ 0.0010147000000000, -0.0008120700000000, 0.0004722700000000 ] - [ 0.0000342200000000, -0.0001517900000000, -0.0002463000000000 ] - [ -0.0002543200000000, -0.0004178500000000, 0.0000844800000000 ] - [ 0.0003220100000000, 0.0000568100000000, 0.0001768000000000 ] - [ -0.0001980600000000, 0.0000306100000000, -0.0000830300000000 ] - [ 0.0002180200000000, 0.0000248800000000, -0.0000317800000000 ] - [ 0.0005788400000000, 0.0004714500000000, -0.0000221400000000 ] - [ -0.0011955200000000, 0.0008478800000000, -0.0000401100000000 ] - [ -0.0128189800000000, -0.0155342100000000, 0.0180831100000000 ] - [ 0.0005039400000000, 0.0002372500000000, -0.0002361900000000 ] - [ 0.0530539400000000, -0.0442273500000000, 0.1304208900000000 ] - [ -0.0004907100000000, 0.0000104900000000, 0.0000656900000000 ] - [ -0.0005411800000000, -0.0000788200000000, -0.0002878900000000 ] - [ 0.0003371500000000, -0.0003668900000000, -0.0006463300000000 ] - [ 0.0008822200000000, -0.0019206300000000, -0.0026187300000000 ] - [ -0.0004195500000000, 0.0000252800000000, -0.0001369500000000 ] - [ 0.0007615900000000, 0.0006700300000000, 0.0002351800000000 ] - [ -0.0003092000000000, 0.0001208700000000, 0.0002177000000000 ] - [ -0.0011344300000000, 0.0005278600000000, -0.0008142700000000 ] - [ 0.0006376600000000, 0.0004211600000000, -0.0005673100000000 ] - [ 0.0011777800000000, 0.0004677500000000, 0.0023576600000000 ] - [ -0.0003347400000000, 0.0000767600000000, 0.0001610500000000 ] - [ -0.0004826400000000, 0.0005501400000000, 0.0013518100000000 ] - [ -0.0030187700000000, -0.0007798900000000, 0.0007290200000000 ] - [ -0.0010820100000000, 0.0039159900000000, -0.0043135200000000 ] - [ -0.0004007700000000, 0.0001230900000000, -0.0002419200000000 ] - [ 0.0089836300000000, -0.0037890500000000, 0.0024798500000000 ] - [ -0.0010105300000000, -0.0000182100000000, 0.0000996200000000 ] - [ -0.0004182300000000, -0.0001761400000000, -0.0007756000000000 ] - [ -0.0001241600000000, -0.0003332000000000, -0.0016522700000000 ] - [ -0.0000535200000000, 0.0004509400000000, -0.0010970400000000 ] - [ -0.0002830000000000, -0.0000153600000000, -0.0000396700000000 ] - [ -0.0023565500000000, 0.0014922300000000, 0.0009945600000000 ] - [ -0.0003027100000000, -0.0003576500000000, 0.0007719700000000 ] - [ 0.0005696800000000, 0.0004456400000000, -0.0008313800000000 ] - [ -0.0001029300000000, 0.0000565300000000, -0.0003535700000000 ] - [ 0.0026977400000000, -0.0049440100000000, 0.0046488400000000 ] - [ -0.0002236100000000, 0.0000245300000000, 0.0001277000000000 ] - [ -0.0002387300000000, -0.0002775200000000, 0.0003397300000000 ] - [ -0.0008414400000000, 0.0008730700000000, 0.0009108600000000 ] - [ 0.0014822200000000, -0.0007775300000000, -0.0075592700000000 ] - [ -0.0002146200000000, -0.0000479200000000, 0.0000456200000000 ] - [ 0.0019907200000000, 0.0028840200000000, 0.0048340900000000 ] - [ -0.0003054200000000, 0.0000431200000000, 0.0002223900000000 ] - [ -0.0002978400000000, -0.0001001700000000, -0.0002708100000000 ] - [ -0.0008597800000000, 0.0011636000000000, -0.0013346900000000 ] - [ 0.0026445800000000, 0.0028015400000000, -0.0033214800000000 ] - [ -0.0007410200000000, -0.0000975800000000, -0.0000741300000000 ] - [ 0.0005205200000000, 0.0007355900000000, 0.0009150400000000 ] - [ -0.0002497500000000, 0.0001125000000000, 0.0001721800000000 ] - [ 0.0011538000000000, 0.0002723100000000, -0.0009847400000000 ] - [ -0.0005574300000000, -0.0003356300000000, -0.0004760000000000 ] - [ -0.0004353900000000, 0.0006097300000000, 0.0005131900000000 ] - [ -0.0001112100000000, 0.0000693200000000, 0.0001019600000000 ] - [ -0.0008555000000000, -0.0001336600000000, 0.0003318800000000 ] - [ 0.0014726200000000, -0.0021354000000000, 0.0106337600000000 ] - [ -0.0006344400000000, -0.0037973100000000, -0.0037987700000000 ] - [ -0.0003314100000000, 0.0000088300000000, -0.0000450500000000 ] - [ 0.0003866600000000, -0.0031072900000000, 0.0093713700000000 ] - [ -0.0003476000000000, -0.0000012700000000, 0.0000538600000000 ] - [ 0.0016608600000000, -0.0002633300000000, -0.0001069400000000 ] - [ -0.0007109400000000, 0.0004559200000000, -0.0003304000000000 ] - [ -0.0002385900000000, 0.0043325000000000, -0.0027780400000000 ] - [ -0.0002480100000000, -0.0000934400000000, 0.0000534300000000 ] - [ -0.0004871400000000, 0.0002796200000000, 0.0002651200000000 ] - [ 0.0001441400000000, 0.0002104900000000, 0.0000738900000000 ] - [ -0.0002356200000000, -0.0000104800000000, -0.0002772200000000 ] - [ -0.0001444500000000, -0.0007846800000000, -0.0005828300000000 ] - [ 0.0007302100000000, 0.0008813400000000, 0.0003213000000000 ] - [ -0.0003913900000000, 0.0000905300000000, 0.0000331900000000 ] - [ -0.0048029600000000, -0.0006415300000000, 0.0001259800000000 ] - [ -0.0001195400000000, -0.0001785000000000, 0.0004048500000000 ] - [ 0.0040076800000000, -0.0043877100000000, -0.0018817700000000 ] - [ -0.0004164600000000, 0.0000118900000000, 0.0000744800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0813802800000000, -0.0685787600000000, 0.1849106700000000 ] - [ -0.0003837100000000, -0.0000122200000000, -0.0000344300000000 ] - [ -0.0003225800000000, -0.0003990900000000, -0.0006857300000000 ] - [ -0.0000781000000000, 0.0004101500000000, -0.0006794100000000 ] - [ 0.0016336600000000, -0.0002823700000000, -0.0042568900000000 ] - [ -0.0002849600000000, 0.0000097400000000, 0.0000119300000000 ] - [ 0.0002124300000000, 0.0008761100000000, 0.0009896400000000 ] - [ -0.0000552000000000, -0.0000959700000000, 0.0001824200000000 ] - [ -0.0007675300000000, 0.0007146000000000, -0.0014602500000000 ] - [ 0.0003100500000000, 0.0001786300000000, -0.0007807000000000 ] - [ 0.0004322400000000, 0.0003473900000000, 0.0016300400000000 ] - [ -0.0002748100000000, -0.0000734600000000, 0.0002665500000000 ] - [ -0.0004730600000000, -0.0001957500000000, 0.0020137800000000 ] - [ -0.0010173600000000, 0.0005586500000000, 0.0020116500000000 ] - [ 0.0001617300000000, -0.0014084100000000, -0.0041546100000000 ] - [ -0.0003648400000000, -0.0000610900000000, -0.0002737800000000 ] - [ 0.0000107500000000, 0.0014875700000000, -0.0015797900000000 ] - [ -0.0003792000000000, 0.0000962600000000, 0.0000773600000000 ] - [ 0.0018538000000000, -0.0000614000000000, -0.0001980200000000 ] - [ -0.0016663300000000, -0.0010730500000000, -0.0013466100000000 ] - [ 0.0015213700000000, -0.0021363700000000, 0.0008951000000000 ] - [ -0.0002678300000000, 0.0001118000000000, -0.0000991800000000 ] - [ -0.0010584100000000, 0.0001545900000000, -0.0001592900000000 ] - [ 0.0016642900000000, 0.0005763900000000, -0.0001679100000000 ] - [ 0.0002783500000000, 0.0000304600000000, -0.0001527300000000 ] - [ -0.0004581600000000, 0.0004566900000000, 0.0001307500000000 ] - [ 0.0018028300000000, -0.0046387900000000, -0.0034424900000000 ] - [ -0.0005155100000000, -0.0002425200000000, -0.0002368000000000 ] - [ -0.0007739600000000, -0.0001867000000000, -0.0001386900000000 ] - [ -0.0001579200000000, 0.0000169600000000, 0.0002179800000000 ] - [ -0.0143510300000000, -0.0159829900000000, -0.0194643000000000 ] - [ -0.0002724600000000, -0.0000870700000000, -0.0000366600000000 ] - [ -0.0138330300000000, 0.0149537800000000, 0.0194312000000000 ] - [ -0.0005578000000000, 0.0000982900000000, 0.0002893100000000 ] - [ -0.0006303600000000, -0.0002738300000000, -0.0002513900000000 ] - [ 0.0000959500000000, -0.0001013600000000, -0.0006533500000000 ] - [ 0.0001872100000000, -0.0039220800000000, -0.0039904900000000 ] - [ -0.0005385700000000, 0.0002299500000000, -0.0002195100000000 ] - [ 0.0021094400000000, 0.0011372500000000, -0.0000342300000000 ] - [ -0.0004275600000000, -0.0000242900000000, 0.0001070000000000 ] - [ -0.0012783500000000, 0.0016566000000000, -0.0015713100000000 ] - [ 0.0000399400000000, -0.0002963000000000, -0.0002881600000000 ] - [ 0.0011072100000000, 0.0019350100000000, 0.0016794600000000 ] - [ -0.0003290200000000, -0.0001422200000000, 0.0000992800000000 ] - [ -0.0002293000000000, -0.0002380400000000, 0.0002465800000000 ] - [ -0.0045985400000000, -0.0017735300000000, 0.0007138400000000 ] - [ 0.0027833600000000, 0.0019089800000000, -0.0020900400000000 ] - [ -0.0003189600000000, 0.0000140900000000, -0.0000685100000000 ] - [ 0.0037681200000000, 0.0052180300000000, -0.0091258800000000 ] - [ -0.0005202900000000, 0.0002820500000000, -0.0002285200000000 ] - [ -0.0002345400000000, -0.0003394200000000, 0.0001920500000000 ] - [ -0.0046127500000000, -0.0004880700000000, -0.0003309200000000 ] - [ 0.0001924800000000, 0.0018446200000000, 0.0007017300000000 ] - [ -0.0004094700000000, 0.0002215500000000, 0.0002141900000000 ] - [ -0.0009969100000000, 0.0008190800000000, -0.0004865200000000 ] - [ -0.0000247800000000, 0.0001433900000000, 0.0002197600000000 ] - [ 0.0002640800000000, 0.0004305400000000, -0.0001122200000000 ] - [ -0.0003050200000000, -0.0000566400000000, -0.0001947800000000 ] - [ 0.0002241500000000, -0.0000157800000000, 0.0000853900000000 ] - [ -0.0002045200000000, -0.0000248100000000, 0.0000507200000000 ] - [ -0.0006014900000000, -0.0004641700000000, 0.0000099600000000 ] - [ 0.0011582100000000, -0.0008207900000000, 0.0000467100000000 ] - [ 0.0128121300000000, 0.0157293900000000, -0.0182783300000000 ] - [ -0.0006191000000000, -0.0002366800000000, 0.0002149600000000 ] - [ -0.0567878600000000, 0.0472608500000000, -0.1355914300000000 ] - [ 0.0004629200000000, -0.0000267300000000, -0.0001095100000000 ] - [ 0.0005107200000000, 0.0000969600000000, 0.0003287300000000 ] - [ -0.0003550100000000, 0.0003763300000000, 0.0006819300000000 ] - [ -0.0008576500000000, 0.0019222400000000, 0.0025712500000000 ] - [ 0.0004468400000000, -0.0000100000000000, 0.0000919200000000 ] - [ -0.0007413400000000, -0.0006939500000000, -0.0001862000000000 ] - [ 0.0003354500000000, -0.0001414400000000, -0.0001699900000000 ] - [ 0.0011569400000000, -0.0005079300000000, 0.0008612500000000 ] - [ -0.0006086600000000, -0.0004050200000000, 0.0006107800000000 ] - [ -0.0011694000000000, -0.0004981100000000, -0.0024186100000000 ] - [ 0.0003694100000000, -0.0000947500000000, -0.0002090200000000 ] - [ 0.0004564300000000, -0.0005673100000000, -0.0013101700000000 ] - [ 0.0029995500000000, 0.0007319700000000, -0.0006599400000000 ] - [ 0.0010541900000000, -0.0038789800000000, 0.0042817400000000 ] - [ 0.0003754000000000, -0.0001059900000000, 0.0001995500000000 ] - [ -0.0092037900000000, 0.0039200800000000, -0.0023302000000000 ] - [ 0.0009239300000000, 0.0001087200000000, -0.0000771300000000 ] - [ 0.0004012200000000, 0.0001425800000000, 0.0005891800000000 ] - [ 0.0000932500000000, 0.0003036400000000, 0.0014618200000000 ] - [ 0.0000701500000000, -0.0004842900000000, 0.0012736200000000 ] - [ 0.0003054000000000, -0.0000118200000000, 0.0002261700000000 ] - [ 0.0023803600000000, -0.0014670400000000, -0.0011745200000000 ] - [ 0.0003250500000000, 0.0003893200000000, -0.0009548300000000 ] - [ -0.0005496500000000, -0.0004744200000000, 0.0006471500000000 ] - [ 0.0001245600000000, -0.0000865400000000, 0.0001644400000000 ] - [ -0.0026890000000000, 0.0050551600000000, -0.0044224600000000 ] - [ 0.0002459100000000, 0.0000053100000000, 0.0000562600000000 ] - [ 0.0002196300000000, 0.0003098700000000, -0.0005265500000000 ] - [ 0.0008269800000000, -0.0008458400000000, -0.0010890100000000 ] - [ -0.0014991200000000, 0.0007518900000000, 0.0077476100000000 ] - [ 0.0001967900000000, 0.0000160100000000, 0.0001397300000000 ] - [ -0.0020370900000000, -0.0029563400000000, -0.0045885100000000 ] - [ 0.0002860600000000, -0.0000138300000000, -0.0000370000000000 ] - [ 0.0002067000000000, 0.0000109500000000, 0.0002484400000000 ] - [ 0.0007583200000000, -0.0012435600000000, 0.0013025800000000 ] - [ -0.0025710100000000, -0.0029078600000000, 0.0033454200000000 ] - [ 0.0008316900000000, 0.0000054200000000, 0.0000993400000000 ] - [ -0.0004387800000000, -0.0006474600000000, -0.0009426900000000 ] - [ 0.0003453100000000, -0.0000195300000000, -0.0001949100000000 ] - [ -0.0010571600000000, -0.0003691100000000, 0.0009597700000000 ] - [ 0.0006496100000000, 0.0002478100000000, 0.0004498600000000 ] - [ 0.0005260100000000, -0.0005202700000000, -0.0004829300000000 ] - [ 0.0002014500000000, 0.0000207200000000, -0.0000795300000000 ] - [ 0.0007702100000000, 0.0002245200000000, -0.0003570800000000 ] - [ -0.0014301900000000, 0.0022703200000000, -0.0107376000000000 ] - [ 0.0005473100000000, 0.0037206300000000, 0.0038228300000000 ] - [ 0.0002474200000000, -0.0000995400000000, 0.0000684600000000 ] - [ -0.0000335100000000, 0.0032904900000000, -0.0083549500000000 ] - [ 0.0003968100000000, 0.0000830700000000, 0.0000319000000000 ] - [ -0.0016131000000000, 0.0001832100000000, 0.0000248100000000 ] - [ 0.0007614300000000, -0.0005395300000000, 0.0002428500000000 ] - [ 0.0001954100000000, -0.0044218300000000, 0.0028587400000000 ] - [ 0.0002072500000000, 0.0000110300000000, 0.0000353400000000 ] - [ 0.0004401900000000, -0.0001939200000000, -0.0003533500000000 ] - [ -0.0001878700000000, -0.0001284500000000, -0.0001593500000000 ] - [ 0.0001915100000000, -0.0000750000000000, 0.0001910600000000 ] - [ 0.0000910500000000, 0.0007032200000000, 0.0004984400000000 ] - [ -0.0007763100000000, -0.0008060000000000, -0.0002281500000000 ] - [ 0.0003475100000000, -0.0000052900000000, 0.0000538000000000 ] - [ 0.0048417500000000, 0.0007196700000000, -0.0002183600000000 ] - [ 0.0001753000000000, 0.0002604000000000, -0.0004909000000000 ] - [ -0.0039687100000000, 0.0042867400000000, 0.0019076900000000 ] - [ 0.0004651000000000, -0.0000960500000000, 0.0000128400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023840500000000, -0.0004302500000000, -0.0000564500000000 ] - [ 0.0007524700000000, -0.0000139300000000, 0.0003303700000000 ] - [ 0.0019457700000000, -0.0000695300000000, -0.0016172500000000 ] - [ 0.0017248900000000, 0.0001221100000000, 0.0019115800000000 ] - [ -0.0018844400000000, 0.0007572800000000, 0.0014657700000000 ] - [ 0.0007672700000000, -0.0001155700000000, -0.0003169900000000 ] - [ 0.0010652600000000, 0.0004752700000000, 0.0011104000000000 ] - [ 0.0022145300000000, -0.0009482200000000, -0.0016196700000000 ] - [ 0.0004131300000000, 0.0004851700000000, -0.0002270300000000 ] - [ -0.0001805200000000, -0.0004407000000000, 0.0005137500000000 ] - [ -0.0026740000000000, -0.0000691400000000, 0.0017635000000000 ] - [ 0.0010247000000000, 0.0000327300000000, -0.0005648900000000 ] - [ 0.0006647300000000, -0.0004103800000000, -0.0001110000000000 ] - [ 0.0006149000000000, -0.0000759500000000, -0.0007266900000000 ] - [ -0.0224470400000000, -0.0041596000000000, -0.0127976600000000 ] - [ 0.0009401500000000, 0.0001754500000000, 0.0005742000000000 ] - [ -0.1558407300000000, 0.0664762300000000, 0.0680331300000000 ] - [ 0.0011637900000000, -0.0003150700000000, -0.0003083500000000 ] - [ 0.0008672500000000, -0.0001772900000000, 0.0002923700000000 ] - [ 0.0008649400000000, 0.0006695500000000, 0.0006029700000000 ] - [ -0.0024798500000000, 0.0019744300000000, -0.0017874200000000 ] - [ 0.0011246500000000, -0.0003101700000000, 0.0002332200000000 ] - [ 0.0006032200000000, 0.0000737400000000, -0.0000382900000000 ] - [ -0.0005354300000000, -0.0002085400000000, -0.0000088700000000 ] - [ 0.0014307800000000, -0.0000038300000000, -0.0000097200000000 ] - [ 0.0077628500000000, -0.0024509200000000, -0.0011604900000000 ] - [ -0.0026080800000000, -0.0018963500000000, -0.0010823000000000 ] - [ 0.0010945000000000, 0.0002776700000000, 0.0003161400000000 ] - [ 0.0004627600000000, 0.0002005500000000, -0.0003501500000000 ] - [ 0.0004614000000000, -0.0002627500000000, 0.0000430200000000 ] - [ -0.0009163600000000, -0.0017772100000000, -0.0018763000000000 ] - [ 0.0006675600000000, 0.0003101000000000, 0.0002876100000000 ] - [ -0.0002818100000000, -0.0008346800000000, 0.0004823500000000 ] - [ 0.0009499000000000, -0.0003797100000000, -0.0002230200000000 ] - [ 0.0012436600000000, 0.0004292600000000, 0.0001159000000000 ] - [ -0.0000735200000000, -0.0000287000000000, 0.0032130100000000 ] - [ -0.0009675100000000, -0.0004497700000000, 0.0005175600000000 ] - [ 0.0009998500000000, -0.0003248000000000, 0.0000789100000000 ] - [ 0.0017476400000000, 0.0012303300000000, 0.0012651000000000 ] - [ 0.0021215700000000, 0.0013090300000000, -0.0007713900000000 ] - [ 0.0002192500000000, -0.0005084600000000, -0.0002073000000000 ] - [ 0.0004517900000000, -0.0000114500000000, 0.0001435500000000 ] - [ -0.0043076500000000, -0.0010995000000000, -0.0050569900000000 ] - [ 0.0011606600000000, 0.0003866400000000, 0.0001798400000000 ] - [ 0.0011696400000000, -0.0004974600000000, 0.0002130700000000 ] - [ -0.0015453600000000, 0.0005296800000000, -0.0005145900000000 ] - [ 0.0177374300000000, 0.0056681700000000, -0.0119854600000000 ] - [ 0.0012802900000000, 0.0005488900000000, -0.0000117900000000 ] - [ 0.0108456200000000, -0.0180825900000000, 0.0078680400000000 ] - [ 0.0009390100000000, -0.0001708400000000, 0.0003741000000000 ] - [ 0.0009138100000000, -0.0000947100000000, -0.0001703600000000 ] - [ 0.0023902600000000, 0.0054003000000000, -0.0020055100000000 ] - [ -0.0008301800000000, -0.0002257700000000, 0.0001878300000000 ] - [ 0.0007651400000000, -0.0002825200000000, -0.0003111900000000 ] - [ -0.0002052900000000, -0.0000177700000000, -0.0000324800000000 ] - [ 0.0002921600000000, -0.0003283900000000, -0.0003678600000000 ] - [ 0.0017023500000000, 0.0009284800000000, 0.0004945100000000 ] - [ 0.0015235100000000, -0.0017500900000000, 0.0013420800000000 ] - [ -0.0038286000000000, -0.0063230100000000, 0.0027459500000000 ] - [ 0.0008746500000000, 0.0002624900000000, -0.0003103500000000 ] - [ 0.0008839600000000, -0.0006941900000000, -0.0006455900000000 ] - [ -0.0014878000000000, 0.0011204000000000, 0.0003464100000000 ] - [ -0.0015963200000000, -0.0011373800000000, 0.0002297800000000 ] - [ 0.0008431000000000, 0.0002690800000000, -0.0002700500000000 ] - [ 0.0010083000000000, 0.0012665100000000, 0.0003029200000000 ] - [ -0.0008728000000000, -0.0000496900000000, -0.0001379400000000 ] - [ -0.0012174600000000, -0.0002846800000000, 0.0011483800000000 ] - [ 0.0002256100000000, -0.0005953200000000, -0.0010693700000000 ] - [ 0.0034583600000000, 0.0025946000000000, -0.0024243900000000 ] - [ -0.0009572600000000, -0.0000807600000000, 0.0001114700000000 ] - [ -0.0016604800000000, -0.0003582100000000, -0.0005501300000000 ] - [ -0.0036987900000000, 0.0020289500000000, 0.0016997400000000 ] - [ -0.0001800400000000, 0.0000803300000000, 0.0002305800000000 ] - [ -0.0000204700000000, 0.0003398400000000, -0.0002196600000000 ] - [ 0.0040256300000000, 0.0011984400000000, 0.0005381700000000 ] - [ -0.0010435500000000, -0.0000602400000000, 0.0002088000000000 ] - [ -0.0010653800000000, 0.0000136500000000, 0.0000070400000000 ] - [ -0.0011500900000000, -0.0025382900000000, 0.0018791300000000 ] - [ 0.1050903400000000, -0.0411221800000000, -0.0475072500000000 ] - [ -0.0011681400000000, 0.0000011100000000, -0.0002477900000000 ] - [ -0.0005437200000000, 0.0032991500000000, -0.0017310200000000 ] - [ -0.0010734600000000, -0.0000698900000000, 0.0000487800000000 ] - [ -0.0007624500000000, 0.0004640000000000, -0.0000208300000000 ] - [ 0.0005631100000000, -0.0008628000000000, -0.0007512700000000 ] - [ 0.0041101800000000, -0.0003216900000000, -0.0019789000000000 ] - [ -0.0006875500000000, -0.0000637400000000, -0.0000534800000000 ] - [ 0.0000381600000000, -0.0000792000000000, -0.0004038200000000 ] - [ -0.0004093400000000, 0.0006675300000000, 0.0005720000000000 ] - [ -0.0020849500000000, -0.0012692600000000, 0.0009215000000000 ] - [ -0.0008198800000000, 0.0004657300000000, -0.0012234600000000 ] - [ 0.0013421100000000, 0.0008848100000000, 0.0007046600000000 ] - [ -0.0006701000000000, 0.0001156200000000, -0.0000185900000000 ] - [ -0.0007125300000000, 0.0000869800000000, -0.0003752000000000 ] - [ -0.0007951100000000, -0.0006917400000000, 0.0016772600000000 ] - [ 0.0000076000000000, 0.0037385500000000, 0.0013596900000000 ] - [ -0.0005393700000000, -0.0000571700000000, 0.0001359500000000 ] - [ 0.0102551200000000, -0.0044582200000000, -0.0000898900000000 ] - [ -0.0008897600000000, -0.0001918000000000, 0.0003279700000000 ] - [ -0.0014652700000000, 0.0001407500000000, 0.0000004400000000 ] - [ 0.0104463700000000, 0.0026409200000000, 0.0009771500000000 ] - [ 0.0011642000000000, 0.0004804200000000, -0.0001482800000000 ] - [ -0.0008437600000000, -0.0001111400000000, 0.0000353300000000 ] - [ 0.0009493200000000, -0.0004106500000000, -0.0004415400000000 ] - [ -0.0010959000000000, 0.0002745400000000, 0.0007289000000000 ] - [ 0.0005551900000000, -0.0003667600000000, 0.0003316200000000 ] - [ -0.0009356700000000, 0.0002355500000000, -0.0004842600000000 ] - [ 0.0093347200000000, -0.0060959600000000, -0.0033897100000000 ] - [ -0.0012909900000000, 0.0001381500000000, 0.0000014200000000 ] - [ -0.0010197600000000, 0.0001192400000000, -0.0000813000000000 ] - [ 0.0015253600000000, -0.0000160900000000, 0.0004420500000000 ] - [ -0.0005561600000000, -0.0000776300000000, 0.0036538700000000 ] - [ -0.0010989400000000, 0.0000105900000000, -0.0000796900000000 ] - [ 0.0042545700000000, -0.0025375300000000, -0.0009090700000000 ] - [ -0.0009806800000000, -0.0000790700000000, 0.0001476400000000 ] - [ -0.0044143300000000, -0.0000406000000000, -0.0012271300000000 ] - [ -0.0016574200000000, -0.0007446100000000, -0.0003032600000000 ] - [ 0.0007127600000000, 0.0006686800000000, -0.0000579900000000 ] - [ -0.0007126900000000, -0.0000884300000000, 0.0000301900000000 ] - [ -0.0008541900000000, -0.0000589300000000, -0.0000368400000000 ] - [ 0.0004816200000000, 0.0003186800000000, 0.0005724200000000 ] - [ -0.0009777800000000, -0.0002642200000000, 0.0002233300000000 ] - [ 0.0004040500000000, 0.0009261900000000, -0.0007066200000000 ] - [ 0.0090222700000000, -0.0005775800000000, -0.0048300700000000 ] - [ -0.0014587500000000, 0.0001691000000000, -0.0001409200000000 ] - [ -0.0001275100000000, 0.0003134900000000, -0.0000169800000000 ] - [ -0.0005140500000000, -0.0001975900000000, -0.0000014800000000 ] - [ 0.0024799200000000, -0.0016328500000000, 0.0028074400000000 ] - [ -0.0010405900000000, 0.0000366600000000, 0.0000997500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0023405500000000, 0.0003863700000000, 0.0000865800000000 ] - [ -0.0007905200000000, -0.0000160500000000, -0.0003100500000000 ] - [ -0.0019820000000000, 0.0000990200000000, 0.0015946500000000 ] - [ -0.0017458700000000, -0.0000948200000000, -0.0019104900000000 ] - [ 0.0019261500000000, -0.0007256000000000, -0.0014526300000000 ] - [ -0.0007174200000000, 0.0001395800000000, 0.0003250600000000 ] - [ -0.0010156600000000, -0.0004947000000000, -0.0011157500000000 ] - [ -0.0021828600000000, 0.0009156200000000, 0.0015919100000000 ] - [ -0.0003713800000000, -0.0004548300000000, 0.0002058400000000 ] - [ 0.0002215500000000, 0.0004644700000000, -0.0005252000000000 ] - [ 0.0027101000000000, 0.0000523800000000, -0.0017380200000000 ] - [ -0.0009812000000000, -0.0000611800000000, 0.0005832500000000 ] - [ -0.0007017900000000, 0.0003794200000000, 0.0000885300000000 ] - [ -0.0006537500000000, 0.0000476400000000, 0.0007076900000000 ] - [ 0.0226694800000000, 0.0041267100000000, 0.0128369800000000 ] - [ -0.0009746600000000, -0.0001445100000000, -0.0005496400000000 ] - [ 0.1574424200000000, -0.0686861200000000, -0.0709938600000000 ] - [ -0.0012724900000000, 0.0003125500000000, 0.0002849800000000 ] - [ -0.0009804400000000, 0.0001781300000000, -0.0002724000000000 ] - [ -0.0009793500000000, -0.0006687100000000, -0.0005825000000000 ] - [ 0.0025976700000000, -0.0019740500000000, 0.0017674300000000 ] - [ -0.0010046600000000, 0.0003087300000000, -0.0002516700000000 ] - [ -0.0004840800000000, -0.0000739500000000, 0.0000566900000000 ] - [ 0.0006533500000000, 0.0002138400000000, 0.0000219700000000 ] - [ -0.0013005400000000, -0.0000029000000000, 0.0000190700000000 ] - [ -0.0076024700000000, 0.0024229200000000, 0.0011634100000000 ] - [ 0.0027300700000000, 0.0019024400000000, 0.0010655300000000 ] - [ -0.0009649000000000, -0.0002694700000000, -0.0003254700000000 ] - [ -0.0005748700000000, -0.0002000800000000, 0.0003708800000000 ] - [ -0.0005755800000000, 0.0002614500000000, -0.0000237300000000 ] - [ 0.0009006200000000, 0.0017678600000000, 0.0018856900000000 ] - [ -0.0006819600000000, -0.0003143400000000, -0.0002710300000000 ] - [ 0.0003142200000000, 0.0007409300000000, -0.0004835700000000 ] - [ -0.0009156500000000, 0.0002858000000000, 0.0002220900000000 ] - [ -0.0012102300000000, -0.0003331800000000, -0.0001146200000000 ] - [ 0.0000999200000000, 0.0001086600000000, -0.0031907500000000 ] - [ 0.0009223500000000, 0.0005534200000000, -0.0005217900000000 ] - [ -0.0010345100000000, 0.0004242600000000, -0.0000836600000000 ] - [ -0.0017712800000000, -0.0013247600000000, -0.0012637800000000 ] - [ -0.0021467200000000, -0.0014008500000000, 0.0007714700000000 ] - [ -0.0002410600000000, 0.0005958500000000, 0.0002066500000000 ] - [ -0.0004864600000000, 0.0001108400000000, -0.0001385900000000 ] - [ 0.0042550400000000, 0.0010084900000000, 0.0050569700000000 ] - [ -0.0011875900000000, -0.0004786300000000, -0.0001803900000000 ] - [ -0.0011366000000000, 0.0004027500000000, -0.0002120100000000 ] - [ 0.0015636700000000, -0.0006176100000000, 0.0005139200000000 ] - [ -0.0178896400000000, -0.0056138700000000, 0.0121906500000000 ] - [ -0.0012460900000000, -0.0004552600000000, 0.0000111000000000 ] - [ -0.0108726900000000, 0.0182533800000000, -0.0078896800000000 ] - [ -0.0009542800000000, 0.0001754900000000, -0.0003576100000000 ] - [ -0.0009288800000000, 0.0000879500000000, 0.0001550000000000 ] - [ -0.0024019300000000, -0.0053741700000000, 0.0019688400000000 ] - [ 0.0008338600000000, 0.0002348400000000, -0.0001726700000000 ] - [ -0.0007445800000000, 0.0002790300000000, 0.0003272600000000 ] - [ 0.0002272000000000, 0.0000268000000000, 0.0000217400000000 ] - [ -0.0002776400000000, 0.0003252300000000, 0.0003458500000000 ] - [ -0.0016879400000000, -0.0009225900000000, -0.0005267500000000 ] - [ -0.0015016400000000, 0.0017435000000000, -0.0013564000000000 ] - [ 0.0038290100000000, 0.0063670300000000, -0.0027199500000000 ] - [ -0.0008599400000000, -0.0002674500000000, 0.0003331500000000 ] - [ -0.0008994700000000, 0.0006967700000000, 0.0006277400000000 ] - [ 0.0014634800000000, -0.0011147400000000, -0.0003585600000000 ] - [ 0.0014736000000000, 0.0011357800000000, -0.0002490000000000 ] - [ -0.0009555000000000, -0.0002690500000000, 0.0002501900000000 ] - [ -0.0010363800000000, -0.0012822100000000, -0.0003475300000000 ] - [ 0.0008415300000000, 0.0000305700000000, 0.0000924800000000 ] - [ 0.0011859900000000, 0.0003016800000000, -0.0011048400000000 ] - [ -0.0002480500000000, 0.0006150300000000, 0.0010987400000000 ] - [ -0.0034370200000000, -0.0025917200000000, 0.0023918700000000 ] - [ 0.0009733600000000, 0.0000995400000000, -0.0001574700000000 ] - [ 0.0016832100000000, 0.0003330300000000, 0.0005998700000000 ] - [ 0.0037029000000000, -0.0020325600000000, -0.0016376900000000 ] - [ 0.0002000200000000, -0.0000613700000000, -0.0001840600000000 ] - [ 0.0000447400000000, -0.0003235500000000, 0.0002656500000000 ] - [ -0.0039924400000000, -0.0012200800000000, -0.0005834900000000 ] - [ 0.0010692200000000, 0.0000438600000000, -0.0002530500000000 ] - [ 0.0010387400000000, -0.0000309800000000, 0.0000323400000000 ] - [ 0.0011258900000000, 0.0025063900000000, -0.0018277900000000 ] - [ -0.1075269000000000, 0.0434960400000000, 0.0501524800000000 ] - [ 0.0011349700000000, 0.0000171900000000, 0.0002051100000000 ] - [ 0.0004496000000000, -0.0032084000000000, 0.0017596000000000 ] - [ 0.0009818500000000, 0.0001596200000000, -0.0000254900000000 ] - [ 0.0007417600000000, -0.0004973400000000, -0.0001661200000000 ] - [ -0.0005861700000000, 0.0008163700000000, 0.0005631300000000 ] - [ -0.0040647400000000, 0.0002616900000000, 0.0022321500000000 ] - [ 0.0007057200000000, 0.0000363100000000, 0.0002388700000000 ] - [ -0.0000201000000000, 0.0001080900000000, 0.0002195000000000 ] - [ 0.0004292700000000, -0.0006342000000000, -0.0007541100000000 ] - [ 0.0021077600000000, 0.0012404700000000, -0.0011055100000000 ] - [ 0.0008346200000000, -0.0004885900000000, 0.0010320300000000 ] - [ -0.0013139200000000, -0.0008546300000000, -0.0005187700000000 ] - [ 0.0006883000000000, -0.0000854300000000, 0.0002012200000000 ] - [ 0.0006902500000000, -0.0000556000000000, 0.0001876700000000 ] - [ 0.0007710900000000, 0.0007218200000000, -0.0018515100000000 ] - [ -0.0000274100000000, -0.0037648800000000, -0.0011742700000000 ] - [ 0.0005176500000000, 0.0000236700000000, 0.0000504400000000 ] - [ -0.0103352900000000, 0.0045612200000000, 0.0001074400000000 ] - [ 0.0008661800000000, 0.0002216200000000, -0.0001420800000000 ] - [ 0.0013686100000000, -0.0002297500000000, -0.0000241700000000 ] - [ -0.0099105700000000, -0.0024503700000000, -0.0005883100000000 ] - [ -0.0010685200000000, -0.0005709600000000, 0.0001730600000000 ] - [ 0.0009270100000000, 0.0000174900000000, -0.0000087400000000 ] - [ -0.0008672900000000, 0.0004988100000000, 0.0004119600000000 ] - [ 0.0011840200000000, -0.0001793500000000, -0.0007517700000000 ] - [ -0.0004671800000000, 0.0002711300000000, -0.0003565700000000 ] - [ 0.0010219600000000, -0.0003243200000000, 0.0004551700000000 ] - [ -0.0089805700000000, 0.0058502300000000, 0.0031432400000000 ] - [ 0.0013743000000000, -0.0000456200000000, 0.0000217500000000 ] - [ 0.0009267300000000, -0.0000267600000000, 0.0000558300000000 ] - [ -0.0016060000000000, 0.0001039900000000, -0.0004673100000000 ] - [ 0.0004568200000000, -0.0000137500000000, -0.0036262400000000 ] - [ 0.0010069500000000, -0.0001006000000000, 0.0001042900000000 ] - [ -0.0041847100000000, 0.0026480000000000, 0.0009989900000000 ] - [ 0.0010226700000000, 0.0001598100000000, -0.0000627300000000 ] - [ 0.0044554100000000, -0.0000401400000000, 0.0011434500000000 ] - [ 0.0016933500000000, 0.0006578200000000, 0.0002202800000000 ] - [ -0.0007608000000000, -0.0007546800000000, 0.0001435000000000 ] - [ 0.0006672300000000, 0.0000054800000000, 0.0000589800000000 ] - [ 0.0008035200000000, 0.0001457500000000, -0.0000496100000000 ] - [ -0.0005175800000000, -0.0002325400000000, -0.0006554400000000 ] - [ 0.0009296400000000, 0.0001792600000000, -0.0003080200000000 ] - [ -0.0004396900000000, -0.0010034500000000, 0.0006162500000000 ] - [ -0.0093215500000000, 0.0003957400000000, 0.0049018800000000 ] - [ 0.0014085600000000, -0.0000827200000000, 0.0002269100000000 ] - [ 0.0001701200000000, -0.0002335500000000, -0.0000698100000000 ] - [ 0.0005598800000000, 0.0002773500000000, -0.0000832500000000 ] - [ -0.0024169500000000, 0.0015528800000000, -0.0027233300000000 ] - [ 0.0010828500000000, -0.0001202700000000, -0.0000136000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006261100000000, 0.0006882700000000, -0.0014778200000000 ] - [ -0.0002732500000000, -0.0000428500000000, -0.0000885300000000 ] - [ -0.0012794300000000, -0.0001193200000000, 0.0010561200000000 ] - [ 0.0002207000000000, -0.0000636900000000, 0.0000483800000000 ] - [ 0.0015001700000000, -0.0000801100000000, -0.0021192200000000 ] - [ -0.0002234700000000, 0.0000675300000000, 0.0001193500000000 ] - [ 0.0000532700000000, 0.0001012700000000, 0.0001435200000000 ] - [ -0.0037498400000000, 0.0002617900000000, 0.0005723300000000 ] - [ -0.0000279200000000, -0.0001456200000000, -0.0000404300000000 ] - [ -0.0002515600000000, 0.0002615400000000, -0.0004657900000000 ] - [ 0.0007726000000000, 0.0010973200000000, 0.0046373900000000 ] - [ -0.0003518900000000, -0.0000181700000000, 0.0002528400000000 ] - [ -0.0005206100000000, 0.0001384300000000, 0.0000050500000000 ] - [ 0.0001448500000000, -0.0002006800000000, -0.0001950200000000 ] - [ 0.0046167200000000, 0.0063354400000000, 0.0156847200000000 ] - [ -0.0003260900000000, -0.0000575300000000, -0.0002265600000000 ] - [ 0.0684653600000000, -0.1184210700000000, -0.0686603800000000 ] - [ -0.0003712700000000, -0.0000000300000000, -0.0000114300000000 ] - [ -0.0007308200000000, 0.0004969100000000, -0.0001401600000000 ] - [ 0.0001212400000000, 0.0004965100000000, 0.0002882600000000 ] - [ 0.0020300600000000, -0.0019995100000000, 0.0014890800000000 ] - [ -0.0002520800000000, 0.0000046200000000, 0.0000080100000000 ] - [ -0.0000136100000000, 0.0001383400000000, -0.0000817600000000 ] - [ 0.0002700600000000, 0.0003547100000000, -0.0001395600000000 ] - [ 0.0000538600000000, -0.0011757600000000, -0.0009216400000000 ] - [ -0.0023833700000000, -0.0010418400000000, -0.0007846400000000 ] - [ 0.0019527200000000, 0.0025958500000000, 0.0013345200000000 ] - [ -0.0002162800000000, -0.0000095600000000, -0.0000569000000000 ] - [ -0.0003175500000000, -0.0003846800000000, 0.0005943900000000 ] - [ 0.0001420100000000, -0.0003831500000000, 0.0005197300000000 ] - [ 0.0002508300000000, 0.0011679500000000, 0.0014203300000000 ] - [ -0.0001510300000000, -0.0000507500000000, -0.0000604100000000 ] - [ -0.0002219800000000, 0.0012570000000000, -0.0002851700000000 ] - [ -0.0002508400000000, 0.0001234900000000, 0.0000416000000000 ] - [ -0.0005630000000000, -0.0002542800000000, -0.0001134500000000 ] - [ 0.0003970600000000, -0.0013221600000000, 0.0003715100000000 ] - [ -0.0011634000000000, 0.0023617700000000, -0.0007535200000000 ] - [ -0.0003561200000000, 0.0002377100000000, -0.0000334700000000 ] - [ 0.0004832700000000, -0.0018817000000000, -0.0002010700000000 ] - [ -0.0011241700000000, -0.0009100000000000, 0.0004448300000000 ] - [ -0.0001668600000000, 0.0007082600000000, 0.0000077600000000 ] - [ -0.0002815600000000, 0.0002908600000000, 0.0000311300000000 ] - [ 0.0011518400000000, -0.0021294300000000, 0.0024270500000000 ] - [ -0.0003259600000000, -0.0002138800000000, 0.0000269300000000 ] - [ -0.0005577900000000, 0.0003298000000000, -0.0001305400000000 ] - [ -0.0000423400000000, 0.0008771200000000, 0.0000460800000000 ] - [ -0.0018115600000000, -0.0228735500000000, -0.0010415400000000 ] - [ -0.0003687000000000, -0.0001944000000000, -0.0000873100000000 ] - [ -0.0197249200000000, 0.0154584100000000, -0.0007901700000000 ] - [ -0.0002519300000000, -0.0000455900000000, -0.0000957000000000 ] - [ -0.0004823900000000, -0.0000211800000000, 0.0000569700000000 ] - [ 0.0016527400000000, 0.0010190900000000, -0.0004017800000000 ] - [ -0.0004795200000000, 0.0007503300000000, -0.0000201800000000 ] - [ -0.0002239700000000, 0.0000996300000000, 0.0001475400000000 ] - [ 0.0003228600000000, 0.0002791900000000, 0.0002213700000000 ] - [ -0.0001116200000000, 0.0001739800000000, 0.0001710000000000 ] - [ 0.0043537600000000, -0.0008092800000000, -0.0003268200000000 ] - [ -0.0006459700000000, 0.0007881200000000, -0.0007651200000000 ] - [ 0.0014512900000000, 0.0110835000000000, -0.0027697200000000 ] - [ -0.0001856200000000, 0.0000337900000000, 0.0000530000000000 ] - [ -0.0003915200000000, 0.0003063700000000, 0.0003525700000000 ] - [ 0.0005943500000000, -0.0003329700000000, 0.0000492000000000 ] - [ 0.0010776600000000, 0.0014228700000000, -0.0005464700000000 ] - [ -0.0003289400000000, -0.0000383300000000, 0.0000306500000000 ] - [ -0.0004448200000000, -0.0016448900000000, 0.0005471300000000 ] - [ 0.0002238200000000, -0.0000343500000000, 0.0000152100000000 ] - [ 0.0006127100000000, 0.0002892600000000, -0.0006888900000000 ] - [ -0.0004489400000000, 0.0002438500000000, -0.0000929800000000 ] - [ -0.0031979000000000, -0.0044401500000000, 0.0042007600000000 ] - [ 0.0002931400000000, -0.0000473700000000, -0.0000556800000000 ] - [ -0.0002386700000000, 0.0014454900000000, -0.0003945900000000 ] - [ 0.0015003800000000, -0.0000235600000000, 0.0006031800000000 ] - [ 0.0000036100000000, -0.0002580600000000, -0.0000487500000000 ] - [ 0.0001414800000000, -0.0003408800000000, 0.0002755500000000 ] - [ 0.0001053600000000, 0.0013261900000000, -0.0027935700000000 ] - [ 0.0003240600000000, 0.0000202100000000, -0.0001713800000000 ] - [ 0.0006186000000000, 0.0000069000000000, 0.0000466300000000 ] - [ -0.0004445400000000, -0.0009822000000000, 0.0005944900000000 ] - [ -0.0439733600000000, 0.0853488500000000, 0.0390147400000000 ] - [ 0.0003121000000000, 0.0000898600000000, 0.0000985600000000 ] - [ 0.0007121200000000, -0.0030220400000000, 0.0014639600000000 ] - [ 0.0000876800000000, 0.0000844400000000, -0.0000104200000000 ] - [ 0.0004507300000000, -0.0003668900000000, -0.0002066100000000 ] - [ -0.0002934000000000, -0.0005282900000000, -0.0001558200000000 ] - [ -0.0014568900000000, 0.0002177300000000, 0.0059604300000000 ] - [ 0.0002478000000000, 0.0000344100000000, 0.0001496000000000 ] - [ 0.0000137300000000, -0.0003998200000000, -0.0000933300000000 ] - [ 0.0001961800000000, -0.0006555300000000, -0.0002735500000000 ] - [ 0.0012834700000000, 0.0009451600000000, 0.0000314600000000 ] - [ 0.0002485300000000, 0.0001197400000000, 0.0005015900000000 ] - [ -0.0003806700000000, -0.0018128500000000, -0.0008742600000000 ] - [ 0.0002380800000000, -0.0000996900000000, 0.0001226800000000 ] - [ 0.0001257800000000, 0.0003207000000000, -0.0002134900000000 ] - [ 0.0001842500000000, 0.0009205200000000, -0.0005399800000000 ] - [ 0.0000841600000000, -0.0041567800000000, -0.0009207800000000 ] - [ 0.0001385000000000, -0.0000389900000000, 0.0000946900000000 ] - [ -0.0034332100000000, 0.0099773500000000, 0.0008288500000000 ] - [ 0.0003212600000000, 0.0001861000000000, -0.0000046400000000 ] - [ 0.0004164000000000, 0.0000517900000000, 0.0001214300000000 ] - [ 0.0004827400000000, 0.0081058100000000, 0.0044973800000000 ] - [ -0.0000887600000000, -0.0006598300000000, 0.0004334500000000 ] - [ 0.0002947000000000, -0.0000598700000000, 0.0000070500000000 ] - [ -0.0009515400000000, 0.0004230900000000, -0.0004694600000000 ] - [ 0.0004942100000000, 0.0000599100000000, -0.0005157100000000 ] - [ -0.0008961200000000, -0.0008436800000000, 0.0003470600000000 ] - [ 0.0003383100000000, -0.0003249600000000, 0.0000910300000000 ] - [ -0.0049935500000000, 0.0120100300000000, 0.0040327100000000 ] - [ 0.0002428500000000, 0.0000240600000000, 0.0000097300000000 ] - [ 0.0002968200000000, -0.0000165200000000, 0.0000526500000000 ] - [ -0.0007953800000000, -0.0001894200000000, -0.0000383300000000 ] - [ 0.0008550500000000, 0.0002893400000000, -0.0033257000000000 ] - [ 0.0000937400000000, 0.0000015500000000, 0.0000549600000000 ] - [ -0.0020007700000000, -0.0056565400000000, 0.0003590100000000 ] - [ 0.0003953200000000, 0.0000843000000000, -0.0000254500000000 ] - [ 0.0032362300000000, 0.0008842200000000, 0.0009863000000000 ] - [ 0.0001232000000000, 0.0004855200000000, 0.0003321000000000 ] - [ -0.0007128800000000, -0.0010194500000000, 0.0003551900000000 ] - [ 0.0002266400000000, -0.0000632500000000, 0.0000598000000000 ] - [ 0.0001663000000000, 0.0001744000000000, -0.0002542300000000 ] - [ 0.0003835600000000, 0.0002074400000000, -0.0007543100000000 ] - [ 0.0000968200000000, -0.0002651200000000, -0.0001360400000000 ] - [ 0.0009776000000000, -0.0009781500000000, 0.0001569600000000 ] - [ -0.0042105900000000, 0.0067515800000000, 0.0004650100000000 ] - [ 0.0005675100000000, -0.0000114100000000, 0.0001567100000000 ] - [ 0.0003192500000000, -0.0001592600000000, -0.0000234400000000 ] - [ 0.0000799000000000, -0.0000461700000000, 0.0000269700000000 ] - [ -0.0012087000000000, 0.0014665500000000, -0.0028402100000000 ] - [ 0.0004113000000000, -0.0000370000000000, 0.0000056200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006668400000000, -0.0007376400000000, 0.0015039200000000 ] - [ 0.0002319900000000, 0.0000137200000000, 0.0001062800000000 ] - [ 0.0012525400000000, 0.0001443700000000, -0.0010842300000000 ] - [ -0.0002667900000000, 0.0000908500000000, -0.0000727900000000 ] - [ -0.0014665400000000, 0.0001123800000000, 0.0021546000000000 ] - [ 0.0002661500000000, -0.0000389300000000, -0.0001023200000000 ] - [ -0.0000125800000000, -0.0001284000000000, -0.0001633100000000 ] - [ 0.0038050000000000, -0.0002899900000000, -0.0005938900000000 ] - [ 0.0000684900000000, 0.0001758400000000, 0.0000217200000000 ] - [ 0.0002978100000000, -0.0002345700000000, 0.0004541800000000 ] - [ -0.0007232000000000, -0.0011099400000000, -0.0046456200000000 ] - [ 0.0003915100000000, -0.0000103300000000, -0.0002324000000000 ] - [ 0.0004820000000000, -0.0001700000000000, -0.0000281200000000 ] - [ -0.0001856400000000, 0.0001712900000000, 0.0001768200000000 ] - [ -0.0046894700000000, -0.0063213500000000, -0.0155787400000000 ] - [ 0.0002880200000000, 0.0000871700000000, 0.0002491500000000 ] - [ -0.0666849900000000, 0.1182773300000000, 0.0673691200000000 ] - [ 0.0002572200000000, -0.0000002900000000, -0.0000095100000000 ] - [ 0.0006098300000000, -0.0004978300000000, 0.0001565400000000 ] - [ -0.0002387400000000, -0.0005013300000000, -0.0002725100000000 ] - [ -0.0019193200000000, 0.0020085600000000, -0.0015052400000000 ] - [ 0.0003667700000000, -0.0000032500000000, -0.0000286400000000 ] - [ 0.0001305600000000, -0.0001387100000000, 0.0000995700000000 ] - [ -0.0001489000000000, -0.0003516700000000, 0.0001550100000000 ] - [ 0.0000615800000000, 0.0011770400000000, 0.0009422800000000 ] - [ 0.0024933000000000, 0.0010571100000000, 0.0008124300000000 ] - [ -0.0018446600000000, -0.0026060800000000, -0.0013593000000000 ] - [ 0.0003359700000000, 0.0000116900000000, 0.0000405100000000 ] - [ 0.0002061400000000, 0.0003859000000000, -0.0005760400000000 ] - [ -0.0002596300000000, 0.0003871000000000, -0.0005045700000000 ] - [ -0.0002749800000000, -0.0011830900000000, -0.0014067700000000 ] - [ 0.0001344700000000, 0.0000470400000000, 0.0000775800000000 ] - [ 0.0002550100000000, -0.0013536600000000, 0.0002810100000000 ] - [ 0.0002840300000000, -0.0002188400000000, -0.0000428400000000 ] - [ 0.0005934500000000, 0.0003485600000000, 0.0001146200000000 ] - [ -0.0003717400000000, 0.0014214400000000, -0.0003774600000000 ] - [ 0.0011449400000000, -0.0022791300000000, 0.0007603300000000 ] - [ 0.0003236800000000, -0.0001427900000000, 0.0000316300000000 ] - [ -0.0004968300000000, 0.0018087300000000, 0.0002000800000000 ] - [ 0.0010955200000000, 0.0008187000000000, -0.0004436800000000 ] - [ 0.0001347100000000, -0.0006160000000000, -0.0000032100000000 ] - [ 0.0002485900000000, -0.0001947400000000, -0.0000280500000000 ] - [ -0.0011907500000000, 0.0020503800000000, -0.0024273700000000 ] - [ 0.0002960300000000, 0.0001222700000000, -0.0000278500000000 ] - [ 0.0005865400000000, -0.0004228100000000, 0.0001299000000000 ] - [ 0.0000769400000000, -0.0009748800000000, -0.0000464300000000 ] - [ 0.0019252700000000, 0.0228460000000000, 0.0009471600000000 ] - [ 0.0003983000000000, 0.0002877800000000, 0.0000876100000000 ] - [ 0.0194583100000000, -0.0153055500000000, 0.0008704700000000 ] - [ 0.0002333300000000, 0.0000494600000000, 0.0001114500000000 ] - [ 0.0004638400000000, 0.0000145000000000, -0.0000709500000000 ] - [ -0.0016733300000000, -0.0010376500000000, 0.0003953800000000 ] - [ 0.0004911200000000, -0.0007435800000000, 0.0000470300000000 ] - [ 0.0002418500000000, -0.0001017800000000, -0.0001311300000000 ] - [ -0.0003072400000000, -0.0002762100000000, -0.0002377400000000 ] - [ 0.0001279000000000, -0.0001732000000000, -0.0001898700000000 ] - [ -0.0043788800000000, 0.0008194400000000, 0.0003062000000000 ] - [ 0.0006643300000000, -0.0007890800000000, 0.0007480700000000 ] - [ -0.0014279800000000, -0.0111457400000000, 0.0027920000000000 ] - [ 0.0002006100000000, -0.0000332400000000, -0.0000343800000000 ] - [ 0.0003744900000000, -0.0003035900000000, -0.0003709000000000 ] - [ -0.0006116700000000, 0.0003337300000000, -0.0000672500000000 ] - [ -0.0011955500000000, -0.0014267000000000, 0.0005286600000000 ] - [ 0.0002122100000000, 0.0000362700000000, -0.0000483000000000 ] - [ 0.0004141000000000, 0.0016337600000000, -0.0005908900000000 ] - [ -0.0002517800000000, 0.0000168700000000, -0.0000591900000000 ] - [ -0.0006474000000000, -0.0002753800000000, 0.0007378400000000 ] - [ 0.0004264200000000, -0.0002266000000000, 0.0001434300000000 ] - [ 0.0032388400000000, 0.0044715100000000, -0.0042724800000000 ] - [ -0.0002666100000000, 0.0000650900000000, 0.0000084900000000 ] - [ 0.0002558500000000, -0.0014811500000000, 0.0004497900000000 ] - [ -0.0014687400000000, -0.0000013200000000, -0.0005622300000000 ] - [ 0.0000215500000000, 0.0002769600000000, 0.0000948400000000 ] - [ -0.0001177100000000, 0.0003555600000000, -0.0002323300000000 ] - [ -0.0000801800000000, -0.0013619600000000, 0.0027528200000000 ] - [ -0.0002963200000000, -0.0000364700000000, 0.0001261900000000 ] - [ -0.0006469700000000, -0.0000224000000000, 0.0000008200000000 ] - [ 0.0004213600000000, 0.0009734400000000, -0.0005529200000000 ] - [ 0.0422464900000000, -0.0844644300000000, -0.0374139900000000 ] - [ -0.0003389800000000, -0.0000722200000000, -0.0001427700000000 ] - [ -0.0007989100000000, 0.0031119600000000, -0.0014291400000000 ] - [ -0.0001764600000000, 0.0000055000000000, 0.0000335100000000 ] - [ -0.0004684800000000, 0.0003368100000000, 0.0000189400000000 ] - [ 0.0002689300000000, 0.0005022500000000, -0.0000294600000000 ] - [ 0.0014787500000000, -0.0002905400000000, -0.0057662300000000 ] - [ -0.0002269600000000, -0.0000621400000000, 0.0000362000000000 ] - [ 0.0000073700000000, 0.0004298600000000, -0.0000901800000000 ] - [ -0.0001764100000000, 0.0006876300000000, 0.0000895200000000 ] - [ -0.0012710900000000, -0.0009869500000000, -0.0002180100000000 ] - [ -0.0002275500000000, -0.0001505600000000, -0.0006883800000000 ] - [ 0.0004019600000000, 0.0018518900000000, 0.0010699900000000 ] - [ -0.0002164700000000, 0.0001291000000000, 0.0000596100000000 ] - [ -0.0001466700000000, -0.0002902700000000, 0.0000302800000000 ] - [ -0.0002037000000000, -0.0008924000000000, 0.0003547900000000 ] - [ -0.0001065300000000, 0.0041305000000000, 0.0011043200000000 ] - [ -0.0001592500000000, 0.0000078100000000, 0.0000913500000000 ] - [ 0.0033558900000000, -0.0099162500000000, -0.0007826500000000 ] - [ -0.0003432300000000, -0.0001569700000000, 0.0001900400000000 ] - [ -0.0005082200000000, -0.0001420300000000, -0.0001475700000000 ] - [ -0.0004909300000000, -0.0081966200000000, -0.0044901500000000 ] - [ 0.0001744800000000, 0.0005705400000000, -0.0004148300000000 ] - [ -0.0002054400000000, -0.0000319500000000, 0.0000190300000000 ] - [ 0.0010402400000000, -0.0003379700000000, 0.0004461000000000 ] - [ -0.0004021200000000, 0.0000322100000000, 0.0004930100000000 ] - [ 0.0009965900000000, 0.0007554900000000, -0.0003742900000000 ] - [ -0.0002505300000000, 0.0002365700000000, -0.0001167600000000 ] - [ 0.0054186000000000, -0.0121696100000000, -0.0042845000000000 ] - [ -0.0001529800000000, 0.0000674900000000, 0.0000130700000000 ] - [ -0.0003867700000000, 0.0001096500000000, -0.0000763000000000 ] - [ 0.0007065900000000, 0.0002809800000000, 0.0000132400000000 ] - [ -0.0009416800000000, -0.0003729000000000, 0.0033612500000000 ] - [ -0.0001807800000000, -0.0000926800000000, -0.0000315800000000 ] - [ 0.0020451800000000, 0.0057336600000000, -0.0002677100000000 ] - [ -0.0003485800000000, -0.0000021800000000, 0.0001103000000000 ] - [ -0.0032042200000000, -0.0009558400000000, -0.0010786900000000 ] - [ -0.0000717400000000, -0.0005694200000000, -0.0004197500000000 ] - [ 0.0006685900000000, 0.0009354100000000, -0.0002753400000000 ] - [ -0.0002711500000000, -0.0000202900000000, 0.0000288000000000 ] - [ -0.0002137400000000, -0.0000892200000000, 0.0001695500000000 ] - [ -0.0004308500000000, -0.0001245000000000, 0.0006722900000000 ] - [ -0.0001406500000000, 0.0001802000000000, 0.0000500700000000 ] - [ -0.0010327000000000, 0.0008986200000000, -0.0002431300000000 ] - [ 0.0038367600000000, -0.0071101900000000, -0.0004389800000000 ] - [ -0.0006147100000000, 0.0000982100000000, -0.0000705100000000 ] - [ -0.0002740100000000, 0.0002447800000000, -0.0000628700000000 ] - [ -0.0000318500000000, 0.0001307000000000, -0.0001119400000000 ] - [ 0.0012574400000000, -0.0015520800000000, 0.0029251100000000 ] - [ -0.0003660600000000, -0.0000475500000000, 0.0000813100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009474100000000, -0.0037563300000000, 0.0015721700000000 ] - [ -0.0002617700000000, -0.0000306000000000, -0.0000679600000000 ] - [ -0.0017614400000000, 0.0002033900000000, 0.0013198600000000 ] - [ 0.0006686100000000, 0.0001038500000000, 0.0001869500000000 ] - [ 0.0008629700000000, -0.0009293900000000, -0.0008852000000000 ] - [ -0.0002314000000000, 0.0000527500000000, 0.0001094700000000 ] - [ 0.0001035100000000, 0.0001573500000000, 0.0001606900000000 ] - [ -0.0034467100000000, 0.0000966700000000, 0.0001658900000000 ] - [ -0.0000296800000000, -0.0003219400000000, 0.0001388300000000 ] - [ -0.0000254200000000, 0.0001181900000000, -0.0001498800000000 ] - [ 0.0007468500000000, 0.0024938400000000, 0.0034578000000000 ] - [ -0.0003025800000000, -0.0000502100000000, 0.0002477600000000 ] - [ -0.0002497000000000, 0.0000872400000000, -0.0002247200000000 ] - [ -0.0002101900000000, -0.0000951500000000, 0.0001277800000000 ] - [ -0.0000912200000000, 0.0142817400000000, 0.0183011400000000 ] - [ -0.0002936500000000, -0.0000304000000000, -0.0001967700000000 ] - [ 0.0706738400000000, -0.0691201100000000, -0.1308024200000000 ] - [ -0.0003446100000000, -0.0000087000000000, -0.0000133900000000 ] - [ -0.0006503600000000, 0.0002780000000000, -0.0001478800000000 ] - [ -0.0003316200000000, -0.0001434300000000, -0.0001433800000000 ] - [ 0.0018393200000000, -0.0015018100000000, 0.0037904200000000 ] - [ -0.0001890300000000, -0.0000159200000000, 0.0000154800000000 ] - [ 0.0000079000000000, 0.0000867900000000, 0.0000083700000000 ] - [ 0.0000363700000000, 0.0001429500000000, 0.0001017100000000 ] - [ 0.0000467400000000, -0.0009368600000000, -0.0008695100000000 ] - [ -0.0011159200000000, -0.0007888600000000, -0.0018248200000000 ] - [ 0.0011273700000000, 0.0013433900000000, 0.0001802100000000 ] - [ -0.0002676900000000, -0.0000500700000000, -0.0000856100000000 ] - [ -0.0000805300000000, -0.0005197900000000, 0.0009902800000000 ] - [ 0.0003048000000000, -0.0005858800000000, 0.0009792800000000 ] - [ 0.0004541700000000, 0.0010702500000000, 0.0028749800000000 ] - [ -0.0001289600000000, -0.0000056800000000, -0.0000255500000000 ] - [ 0.0005350700000000, 0.0005133000000000, -0.0004977400000000 ] - [ -0.0003241300000000, 0.0001430100000000, 0.0001029100000000 ] - [ -0.0005695200000000, -0.0002534000000000, -0.0000933100000000 ] - [ 0.0019803600000000, -0.0005088800000000, 0.0014829100000000 ] - [ 0.0000710700000000, 0.0008635200000000, -0.0004018600000000 ] - [ -0.0003456700000000, 0.0002248300000000, -0.0000343600000000 ] - [ 0.0028359700000000, 0.0003417600000000, -0.0014526500000000 ] - [ -0.0008244500000000, -0.0006859000000000, 0.0002629400000000 ] - [ -0.0002696400000000, 0.0005034300000000, 0.0002614800000000 ] - [ -0.0002488400000000, 0.0002450700000000, -0.0000063000000000 ] - [ 0.0014980700000000, 0.0026844200000000, 0.0061614900000000 ] - [ -0.0002906700000000, -0.0002011600000000, 0.0000373000000000 ] - [ -0.0004740200000000, 0.0003016400000000, -0.0001274200000000 ] - [ 0.0000785400000000, 0.0001401400000000, -0.0001039400000000 ] - [ -0.0179178300000000, -0.0081960400000000, 0.0068967500000000 ] - [ -0.0003145200000000, -0.0001762800000000, -0.0000961000000000 ] - [ -0.0011078200000000, 0.0090117300000000, -0.0244847800000000 ] - [ -0.0002915700000000, 0.0000735700000000, -0.0001434800000000 ] - [ -0.0004521000000000, 0.0001551900000000, -0.0000395000000000 ] - [ -0.0006482000000000, -0.0006036200000000, -0.0013315500000000 ] - [ -0.0009119400000000, 0.0017378600000000, 0.0026950800000000 ] - [ -0.0001808400000000, 0.0000380300000000, 0.0001032000000000 ] - [ 0.0004805900000000, 0.0003914600000000, 0.0004750500000000 ] - [ -0.0001599400000000, 0.0001717600000000, 0.0001979500000000 ] - [ 0.0010115300000000, -0.0000312900000000, -0.0010149300000000 ] - [ -0.0005178200000000, 0.0006576600000000, -0.0006304500000000 ] - [ 0.0016118500000000, 0.0034126600000000, -0.0032486200000000 ] - [ -0.0001712000000000, 0.0000190000000000, 0.0000475800000000 ] - [ -0.0004032800000000, 0.0004496600000000, 0.0004974700000000 ] - [ 0.0001463400000000, 0.0001774600000000, 0.0007124700000000 ] - [ 0.0001912800000000, 0.0005434400000000, 0.0006389800000000 ] - [ -0.0003157500000000, -0.0000378900000000, 0.0000367900000000 ] - [ -0.0013780700000000, -0.0006778400000000, -0.0016791000000000 ] - [ 0.0002400200000000, -0.0000702200000000, -0.0000234400000000 ] - [ 0.0006431100000000, 0.0005314000000000, -0.0010615800000000 ] - [ -0.0010090700000000, -0.0003243700000000, -0.0009257700000000 ] - [ -0.0014483300000000, -0.0015815400000000, 0.0015203100000000 ] - [ 0.0002998000000000, -0.0000337800000000, -0.0000386400000000 ] - [ -0.0006414000000000, -0.0004302700000000, 0.0006671900000000 ] - [ 0.0008625000000000, 0.0002325700000000, 0.0009004300000000 ] - [ -0.0000831600000000, -0.0003130100000000, -0.0002662500000000 ] - [ 0.0001459400000000, -0.0001740800000000, 0.0000117600000000 ] - [ -0.0015536000000000, -0.0015498200000000, -0.0036062200000000 ] - [ 0.0002728600000000, 0.0000466200000000, -0.0001507800000000 ] - [ 0.0004492900000000, -0.0000445700000000, 0.0002479400000000 ] - [ 0.0004233900000000, 0.0004701200000000, -0.0004654200000000 ] - [ -0.0500198700000000, 0.0383554600000000, 0.0972168400000000 ] - [ 0.0003015600000000, 0.0000309100000000, 0.0001073900000000 ] - [ 0.0003478400000000, -0.0019867900000000, 0.0018612300000000 ] - [ 0.0002843200000000, 0.0000484600000000, -0.0000076200000000 ] - [ 0.0003280800000000, -0.0003832200000000, -0.0001534900000000 ] - [ -0.0004530500000000, -0.0005233600000000, 0.0001942400000000 ] - [ -0.0017829600000000, 0.0044692100000000, -0.0052035100000000 ] - [ 0.0002366400000000, 0.0000542600000000, 0.0001605700000000 ] - [ -0.0001271700000000, -0.0002997200000000, -0.0000105100000000 ] - [ 0.0002367300000000, -0.0004270900000000, -0.0003458500000000 ] - [ 0.0019595700000000, 0.0013227900000000, -0.0003615300000000 ] - [ -0.0000649100000000, 0.0002500300000000, 0.0004057200000000 ] - [ -0.0002248400000000, -0.0012815500000000, 0.0003229000000000 ] - [ 0.0002088300000000, -0.0000652700000000, 0.0001054800000000 ] - [ -0.0000113800000000, 0.0002684400000000, -0.0002168300000000 ] - [ 0.0014755600000000, 0.0007648300000000, -0.0013738700000000 ] - [ 0.0003119900000000, -0.0033431200000000, -0.0013873400000000 ] - [ 0.0001359400000000, -0.0000723600000000, 0.0001011400000000 ] - [ -0.0000682000000000, 0.0025222700000000, 0.0070740400000000 ] - [ 0.0002808800000000, 0.0001329400000000, 0.0000044900000000 ] - [ 0.0004507200000000, 0.0000161100000000, 0.0001315800000000 ] - [ 0.0002266500000000, 0.0041437000000000, 0.0122783000000000 ] - [ -0.0001123900000000, -0.0005370300000000, -0.0003823600000000 ] - [ 0.0002772700000000, -0.0000467300000000, 0.0000168600000000 ] - [ -0.0014650500000000, -0.0002499200000000, -0.0009362300000000 ] - [ 0.0004374800000000, 0.0001322600000000, -0.0004479000000000 ] - [ -0.0001650500000000, -0.0004153200000000, 0.0002548500000000 ] - [ 0.0003834200000000, -0.0001827400000000, 0.0001480300000000 ] - [ -0.0025418100000000, 0.0047113200000000, 0.0084241900000000 ] - [ 0.0002016600000000, 0.0000619400000000, 0.0000058900000000 ] - [ 0.0002508700000000, -0.0000507300000000, 0.0000139700000000 ] - [ -0.0000590400000000, 0.0000044200000000, -0.0004541200000000 ] - [ 0.0010419000000000, -0.0004046600000000, -0.0050057000000000 ] - [ -0.0000210600000000, -0.0000066100000000, 0.0000573100000000 ] - [ -0.0018599000000000, 0.0016389800000000, 0.0022681500000000 ] - [ 0.0003582900000000, 0.0000592900000000, -0.0000152000000000 ] - [ 0.0033305200000000, 0.0003473900000000, 0.0015779200000000 ] - [ 0.0001881300000000, 0.0002274400000000, 0.0003783400000000 ] - [ -0.0006538500000000, -0.0007658200000000, -0.0005516500000000 ] - [ 0.0002259900000000, -0.0000381100000000, 0.0000691500000000 ] - [ 0.0001353200000000, 0.0002113200000000, -0.0002674600000000 ] - [ 0.0008757600000000, 0.0002242900000000, -0.0009757600000000 ] - [ 0.0001235400000000, -0.0002274200000000, -0.0000704800000000 ] - [ 0.0000375300000000, -0.0005937200000000, 0.0003494600000000 ] - [ -0.0040373100000000, 0.0010193600000000, 0.0080496500000000 ] - [ 0.0004845300000000, 0.0000167700000000, 0.0001140000000000 ] - [ -0.0001984600000000, -0.0001524300000000, -0.0001378100000000 ] - [ 0.0001189000000000, -0.0001359800000000, -0.0001390500000000 ] - [ -0.0005323900000000, 0.0013959900000000, -0.0045737200000000 ] - [ 0.0004106900000000, -0.0000530600000000, 0.0000005200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009666300000000, 0.0037456000000000, -0.0015373300000000 ] - [ 0.0002291000000000, -0.0000099400000000, 0.0001042300000000 ] - [ 0.0017437500000000, -0.0001483200000000, -0.0013784900000000 ] - [ -0.0007029900000000, -0.0000637900000000, -0.0002320200000000 ] - [ -0.0008249400000000, 0.0009660600000000, 0.0008996900000000 ] - [ 0.0002605600000000, -0.0000115200000000, -0.0000717400000000 ] - [ -0.0000707500000000, -0.0001928400000000, -0.0001892700000000 ] - [ 0.0034769900000000, -0.0001370900000000, -0.0002046900000000 ] - [ 0.0000561000000000, 0.0003652600000000, -0.0001825500000000 ] - [ 0.0000527900000000, -0.0000737600000000, 0.0001058300000000 ] - [ -0.0007187600000000, -0.0025566600000000, -0.0034179400000000 ] - [ 0.0003290500000000, 0.0000067200000000, -0.0002065000000000 ] - [ 0.0002113900000000, -0.0001249200000000, 0.0001931300000000 ] - [ 0.0001894600000000, 0.0000493600000000, -0.0001721900000000 ] - [ -0.0000172700000000, -0.0140080500000000, -0.0180632800000000 ] - [ 0.0002782800000000, 0.0000861700000000, 0.0002582600000000 ] - [ -0.0683470200000000, 0.0669182300000000, 0.1297611400000000 ] - [ 0.0002510400000000, -0.0000067800000000, -0.0000278200000000 ] - [ 0.0005400400000000, -0.0002780300000000, 0.0001734700000000 ] - [ 0.0002303200000000, 0.0001505000000000, 0.0001742100000000 ] - [ -0.0017147500000000, 0.0014897500000000, -0.0038181100000000 ] - [ 0.0002948000000000, 0.0000204800000000, -0.0000435000000000 ] - [ 0.0000982600000000, -0.0000938600000000, 0.0000163000000000 ] - [ 0.0000705500000000, -0.0001511400000000, -0.0000723000000000 ] - [ 0.0000681400000000, 0.0009376200000000, 0.0008911000000000 ] - [ 0.0012066800000000, 0.0008104200000000, 0.0018684100000000 ] - [ -0.0010113500000000, -0.0013438500000000, -0.0001982600000000 ] - [ 0.0003787100000000, 0.0000469400000000, 0.0000635000000000 ] - [ -0.0000190200000000, 0.0005090000000000, -0.0009537100000000 ] - [ -0.0004138800000000, 0.0005836600000000, -0.0009576400000000 ] - [ -0.0004969600000000, -0.0011099000000000, -0.0029039400000000 ] - [ 0.0000946700000000, -0.0000353700000000, 0.0000143600000000 ] - [ -0.0005436200000000, -0.0005690900000000, 0.0005219300000000 ] - [ 0.0003319500000000, -0.0002115400000000, -0.0000875300000000 ] - [ 0.0005612100000000, 0.0003074100000000, 0.0000704300000000 ] - [ -0.0019659500000000, 0.0005849000000000, -0.0015144000000000 ] - [ -0.0000861700000000, -0.0007892100000000, 0.0004104700000000 ] - [ 0.0003304900000000, -0.0001510200000000, 0.0000425100000000 ] - [ -0.0028601900000000, -0.0004337300000000, 0.0014679600000000 ] - [ 0.0008116800000000, 0.0006117600000000, -0.0002714700000000 ] - [ 0.0002590100000000, -0.0004348500000000, -0.0002759500000000 ] - [ 0.0002480100000000, -0.0001849300000000, -0.0000120100000000 ] - [ -0.0015064000000000, -0.0027951600000000, -0.0061777400000000 ] - [ 0.0002824200000000, 0.0001366500000000, -0.0000219000000000 ] - [ 0.0004851500000000, -0.0003757800000000, 0.0001172400000000 ] - [ -0.0000740400000000, -0.0002005800000000, 0.0000902100000000 ] - [ 0.0178399300000000, 0.0082270500000000, -0.0068649400000000 ] - [ 0.0003072400000000, 0.0002282300000000, 0.0001191000000000 ] - [ 0.0012081700000000, -0.0089994800000000, 0.0242557200000000 ] - [ 0.0002429200000000, -0.0000149500000000, 0.0001141900000000 ] - [ 0.0004191100000000, -0.0001893100000000, 0.0000450500000000 ] - [ 0.0005939400000000, 0.0005335300000000, 0.0013629300000000 ] - [ 0.0009526700000000, -0.0017821300000000, -0.0027159500000000 ] - [ 0.0002159500000000, -0.0000798600000000, -0.0001178900000000 ] - [ -0.0004472700000000, -0.0003503700000000, -0.0004599900000000 ] - [ 0.0001976000000000, -0.0001273700000000, -0.0001792100000000 ] - [ -0.0009529000000000, 0.0000014100000000, 0.0010203800000000 ] - [ 0.0005518000000000, -0.0006945400000000, 0.0006419400000000 ] - [ -0.0015829800000000, -0.0033373000000000, 0.0032432400000000 ] - [ 0.0002014800000000, 0.0000167500000000, -0.0000578400000000 ] - [ 0.0003586400000000, -0.0003972700000000, -0.0004747500000000 ] - [ -0.0001747400000000, -0.0001438400000000, -0.0007051800000000 ] - [ -0.0002851800000000, -0.0005301300000000, -0.0006791000000000 ] - [ 0.0002035300000000, 0.0000378900000000, -0.0000586800000000 ] - [ 0.0013725600000000, 0.0006547700000000, 0.0016438600000000 ] - [ -0.0002624600000000, 0.0000656400000000, -0.0000239800000000 ] - [ -0.0006530900000000, -0.0005292800000000, 0.0011079000000000 ] - [ 0.0009936300000000, 0.0003303100000000, 0.0009746200000000 ] - [ 0.0014522800000000, 0.0015786500000000, -0.0015493200000000 ] - [ -0.0002784100000000, 0.0000373400000000, -0.0000087000000000 ] - [ 0.0006555700000000, 0.0004378900000000, -0.0006321400000000 ] - [ -0.0008367400000000, -0.0002440300000000, -0.0008627700000000 ] - [ 0.0000984700000000, 0.0003187000000000, 0.0003143900000000 ] - [ -0.0001321800000000, 0.0001760200000000, 0.0000234800000000 ] - [ 0.0015642900000000, 0.0015708500000000, 0.0035562900000000 ] - [ -0.0002583900000000, -0.0000525900000000, 0.0001052100000000 ] - [ -0.0004685700000000, 0.0000320500000000, -0.0002051700000000 ] - [ -0.0004339700000000, -0.0004585400000000, 0.0004991600000000 ] - [ 0.0475579100000000, -0.0364172200000000, -0.0955383900000000 ] - [ -0.0003094000000000, -0.0000245000000000, -0.0001529700000000 ] - [ -0.0004318800000000, 0.0020764300000000, -0.0018563100000000 ] - [ -0.0003617500000000, 0.0000337600000000, 0.0000375600000000 ] - [ -0.0003449200000000, 0.0003385600000000, -0.0000314300000000 ] - [ 0.0004339600000000, 0.0004858100000000, -0.0003734700000000 ] - [ 0.0017918700000000, -0.0045180800000000, 0.0054413900000000 ] - [ -0.0002164700000000, -0.0000840400000000, 0.0000333600000000 ] - [ 0.0001493300000000, 0.0003285800000000, -0.0001805400000000 ] - [ -0.0002204600000000, 0.0004656700000000, 0.0001611900000000 ] - [ -0.0019457700000000, -0.0013554000000000, 0.0001855000000000 ] - [ 0.0000893400000000, -0.0002822500000000, -0.0005943800000000 ] - [ 0.0002417600000000, 0.0013199000000000, -0.0001442600000000 ] - [ -0.0001917900000000, 0.0001026400000000, 0.0000731200000000 ] - [ -0.0000076100000000, -0.0002279800000000, 0.0000226100000000 ] - [ -0.0015044300000000, -0.0007289500000000, 0.0011833000000000 ] - [ -0.0003319700000000, 0.0033020300000000, 0.0015874200000000 ] - [ -0.0001547900000000, 0.0000272000000000, 0.0000857900000000 ] - [ -0.0002781700000000, -0.0022259000000000, -0.0075097600000000 ] - [ -0.0002990000000000, -0.0000952200000000, 0.0001844900000000 ] - [ -0.0005433400000000, -0.0001082600000000, -0.0001511300000000 ] - [ -0.0001069900000000, -0.0041371600000000, -0.0121860400000000 ] - [ 0.0001884700000000, 0.0004532600000000, 0.0004175700000000 ] - [ -0.0001912100000000, -0.0000392800000000, 0.0000199700000000 ] - [ 0.0015591900000000, 0.0003480800000000, 0.0009001400000000 ] - [ -0.0003455500000000, -0.0000374700000000, 0.0004152200000000 ] - [ 0.0002559900000000, 0.0003188100000000, -0.0002751700000000 ] - [ -0.0002972300000000, 0.0000957200000000, -0.0001837000000000 ] - [ 0.0028525700000000, -0.0048516100000000, -0.0085262400000000 ] - [ -0.0001222700000000, 0.0000361600000000, 0.0000181500000000 ] - [ -0.0003318800000000, 0.0001391400000000, -0.0000460300000000 ] - [ -0.0000392800000000, 0.0000826700000000, 0.0004205100000000 ] - [ -0.0011168100000000, 0.0003140700000000, 0.0050367600000000 ] - [ -0.0000625900000000, -0.0000892400000000, -0.0000336800000000 ] - [ 0.0018919800000000, -0.0015367400000000, -0.0022000800000000 ] - [ -0.0003178200000000, 0.0000114800000000, 0.0000981200000000 ] - [ -0.0032970900000000, -0.0004249800000000, -0.0016644600000000 ] - [ -0.0001328200000000, -0.0003036600000000, -0.0004607500000000 ] - [ 0.0006126400000000, 0.0006851100000000, 0.0006429500000000 ] - [ -0.0002597000000000, -0.0000367300000000, 0.0000237200000000 ] - [ -0.0001842300000000, -0.0001273100000000, 0.0001745400000000 ] - [ -0.0009272500000000, -0.0001458500000000, 0.0008905900000000 ] - [ -0.0001644600000000, 0.0001465700000000, -0.0000156400000000 ] - [ -0.0000812600000000, 0.0005231500000000, -0.0004346000000000 ] - [ 0.0039625800000000, -0.0009893000000000, -0.0080108600000000 ] - [ -0.0005286600000000, 0.0000644400000000, -0.0000228000000000 ] - [ 0.0002478800000000, 0.0002253700000000, 0.0000520000000000 ] - [ -0.0000741200000000, 0.0002079100000000, 0.0000584600000000 ] - [ 0.0005577200000000, -0.0014692900000000, 0.0046642200000000 ] - [ -0.0003630300000000, -0.0000270300000000, 0.0000800700000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0062104400000000, 0.0014697200000000, 0.0142915500000000 ] - [ 0.0006671900000000, -0.0001170200000000, 0.0002728000000000 ] - [ 0.0017446700000000, 0.0011297900000000, 0.0011600100000000 ] - [ 0.0006905400000000, 0.0001735400000000, -0.0005992200000000 ] - [ -0.0010228800000000, 0.0004168000000000, 0.0002234500000000 ] - [ 0.0006373100000000, 0.0000428100000000, -0.0002049700000000 ] - [ -0.0000910800000000, 0.0002938200000000, -0.0002629700000000 ] - [ 0.0003236300000000, 0.0001325900000000, 0.0003021300000000 ] - [ 0.0004197600000000, -0.0004217600000000, 0.0009923000000000 ] - [ 0.0006289700000000, 0.0000688200000000, 0.0000260600000000 ] - [ -0.0008518900000000, 0.0006683500000000, 0.0001955200000000 ] - [ 0.0006533700000000, 0.0001141000000000, -0.0004060900000000 ] - [ 0.0009553800000000, -0.0011187500000000, -0.0046125000000000 ] - [ 0.0007619100000000, -0.0001132200000000, -0.0002294000000000 ] - [ -0.0015056900000000, -0.0016670900000000, -0.0037787300000000 ] - [ 0.0007693900000000, 0.0000583500000000, 0.0005201700000000 ] - [ -0.0009678600000000, 0.0002652500000000, 0.0004628400000000 ] - [ 0.0006160000000000, -0.0001438800000000, -0.0001223700000000 ] - [ -0.0015240800000000, -0.0005991800000000, -0.0001457200000000 ] - [ 0.0008276200000000, 0.0003785700000000, 0.0003852400000000 ] - [ -0.0037712600000000, 0.0014464400000000, -0.0015996600000000 ] - [ 0.0009209400000000, -0.0001929200000000, 0.0001765400000000 ] - [ 0.0017416100000000, -0.0043335400000000, 0.0009827400000000 ] - [ 0.0015703900000000, 0.0006572300000000, -0.0005265000000000 ] - [ -0.0001532300000000, 0.0003124500000000, 0.0004699900000000 ] - [ 0.0003413800000000, -0.0001201100000000, -0.0001707900000000 ] - [ -0.0007745000000000, 0.0004811900000000, 0.0009186100000000 ] - [ 0.0008136700000000, 0.0002344000000000, 0.0001899200000000 ] - [ 0.0023361900000000, 0.0016560700000000, 0.0006245300000000 ] - [ 0.0008622300000000, -0.0004726200000000, 0.0004467300000000 ] - [ -0.1153859800000000, -0.0665045900000000, -0.0521002100000000 ] - [ 0.0007093600000000, 0.0001835600000000, 0.0002663100000000 ] - [ -0.0222491400000000, 0.0006880500000000, -0.0011207300000000 ] - [ 0.0009248200000000, -0.0003716600000000, -0.0001309700000000 ] - [ 0.0020678900000000, 0.0013833600000000, 0.0007359800000000 ] - [ 0.0009615300000000, -0.0004652500000000, -0.0007033700000000 ] - [ -0.0004908400000000, 0.0005449100000000, -0.0007284100000000 ] - [ 0.0007559100000000, -0.0002730300000000, 0.0002183800000000 ] - [ -0.0007208900000000, 0.0003186400000000, -0.0002710000000000 ] - [ 0.0006482400000000, 0.0000916600000000, -0.0000307600000000 ] - [ -0.0000359000000000, -0.0042610800000000, 0.0018182200000000 ] - [ 0.0009040300000000, -0.0002892200000000, -0.0001689000000000 ] - [ -0.0005377800000000, -0.0016570300000000, 0.0003150000000000 ] - [ 0.0007739600000000, 0.0003765100000000, -0.0001617700000000 ] - [ 0.0007040000000000, -0.0006976400000000, 0.0000702000000000 ] - [ 0.0014937900000000, -0.0002636000000000, 0.0008548600000000 ] - [ -0.0035409400000000, -0.0006413500000000, 0.0040536400000000 ] - [ 0.0008446400000000, 0.0003042000000000, -0.0001322400000000 ] - [ -0.0008369700000000, -0.0006741800000000, 0.0004790700000000 ] - [ 0.0006192600000000, -0.0002905200000000, 0.0002747000000000 ] - [ 0.0003633000000000, 0.0001201600000000, 0.0000634200000000 ] - [ 0.0003662300000000, -0.0001503000000000, 0.0001924000000000 ] - [ -0.0006157300000000, 0.0021668700000000, 0.0005267900000000 ] - [ 0.0007320600000000, -0.0001996600000000, -0.0003112800000000 ] - [ -0.0020271300000000, -0.0007219900000000, -0.0015684200000000 ] - [ 0.0007106700000000, 0.0003946800000000, 0.0003657500000000 ] - [ -0.0006565400000000, 0.0002929900000000, 0.0000277900000000 ] - [ 0.0004959800000000, -0.0000450500000000, 0.0000499400000000 ] - [ 0.0001821900000000, 0.0006582300000000, 0.0001544600000000 ] - [ 0.0003984700000000, 0.0001014300000000, -0.0001314100000000 ] - [ 0.0018896000000000, 0.0009049800000000, -0.0001171700000000 ] - [ 0.0019007600000000, -0.0008891500000000, -0.0007478300000000 ] - [ 0.0108118400000000, 0.0196933700000000, -0.0011190400000000 ] - [ 0.0008867600000000, 0.0002427600000000, -0.0002783500000000 ] - [ 0.0775866100000000, 0.0451722100000000, 0.0383144600000000 ] - [ -0.0008608800000000, -0.0000512000000000, -0.0001154200000000 ] - [ -0.0023568300000000, -0.0003958600000000, -0.0005465100000000 ] - [ -0.0010010800000000, 0.0005837400000000, 0.0005487300000000 ] - [ 0.0003228300000000, -0.0007457700000000, -0.0003855100000000 ] - [ -0.0006568700000000, 0.0000668600000000, 0.0000041200000000 ] - [ 0.0002262500000000, -0.0002296800000000, 0.0000314800000000 ] - [ -0.0004648900000000, -0.0000460700000000, -0.0000813000000000 ] - [ 0.0004901800000000, 0.0020750000000000, -0.0001474900000000 ] - [ -0.0009916500000000, -0.0002955100000000, 0.0001629400000000 ] - [ 0.0021293100000000, -0.0011097700000000, 0.0003421000000000 ] - [ -0.0007825900000000, 0.0000418200000000, 0.0002218100000000 ] - [ -0.0008190500000000, 0.0012025000000000, 0.0015204400000000 ] - [ -0.0010381900000000, 0.0002854400000000, -0.0002485500000000 ] - [ 0.0030487900000000, 0.0021658300000000, 0.0006303400000000 ] - [ -0.0007809400000000, -0.0000131900000000, -0.0002828400000000 ] - [ 0.0029263900000000, 0.0021430700000000, -0.0007396900000000 ] - [ -0.0009589800000000, -0.0000083200000000, 0.0000340400000000 ] - [ -0.0008411800000000, 0.0006155600000000, -0.0013157600000000 ] - [ -0.0003684100000000, -0.0000229500000000, 0.0000146700000000 ] - [ 0.0005559000000000, -0.0003728900000000, 0.0003087100000000 ] - [ -0.0006883100000000, -0.0002208000000000, -0.0001184400000000 ] - [ 0.0018412300000000, -0.0005651400000000, 0.0001874300000000 ] - [ -0.0005376400000000, -0.0001073200000000, -0.0001089000000000 ] - [ 0.0005145200000000, -0.0005424200000000, -0.0009811500000000 ] - [ -0.0004706600000000, -0.0000516600000000, 0.0001734100000000 ] - [ -0.0006099700000000, -0.0026745400000000, -0.0019613500000000 ] - [ -0.0004158300000000, 0.0000587400000000, 0.0000940600000000 ] - [ -0.0011499800000000, -0.0008362100000000, 0.0011584000000000 ] - [ -0.0004731900000000, 0.0004171900000000, -0.0003728300000000 ] - [ 0.0088761600000000, 0.0025692800000000, 0.0012380400000000 ] - [ -0.0005761500000000, 0.0000787700000000, 0.0001497900000000 ] - [ 0.0034836100000000, 0.0014877200000000, -0.0003921000000000 ] - [ -0.0004997300000000, 0.0000037300000000, 0.0002201900000000 ] - [ -0.0008116100000000, -0.0000111700000000, -0.0007673200000000 ] - [ 0.0001171200000000, 0.0001223800000000, 0.0002621600000000 ] - [ -0.0019841900000000, -0.0020455000000000, 0.0017530500000000 ] - [ -0.0009592900000000, -0.0001181100000000, -0.0001499500000000 ] - [ 0.0015540600000000, -0.0012040800000000, 0.0007301200000000 ] - [ -0.0008251700000000, 0.0000966200000000, -0.0001288500000000 ] - [ 0.0017256000000000, 0.0001526600000000, -0.0006646500000000 ] - [ -0.0008118000000000, -0.0001824100000000, 0.0000550800000000 ] - [ 0.0000270700000000, -0.0001686700000000, -0.0001465500000000 ] - [ -0.0003041300000000, 0.0000289600000000, 0.0000923700000000 ] - [ -0.0019993800000000, 0.0002411300000000, 0.0007113500000000 ] - [ -0.0039663600000000, 0.0002484700000000, -0.0002630900000000 ] - [ 0.0081627700000000, 0.0055508400000000, 0.0014886200000000 ] - [ -0.0010171100000000, 0.0000432500000000, -0.0000077100000000 ] - [ -0.0005219000000000, 0.0002074000000000, -0.0021284200000000 ] - [ -0.0006117000000000, -0.0000053300000000, 0.0000726200000000 ] - [ 0.0009886200000000, -0.0001762700000000, -0.0005889700000000 ] - [ -0.0006929100000000, 0.0001619000000000, -0.0000316400000000 ] - [ 0.0029217000000000, -0.0015718700000000, 0.0018309000000000 ] - [ -0.0008355600000000, -0.0001231600000000, -0.0000499500000000 ] - [ -0.0005294700000000, -0.0003307300000000, 0.0006336900000000 ] - [ -0.0003110700000000, 0.0000931700000000, -0.0002216400000000 ] - [ -0.0002495000000000, 0.0000568900000000, -0.0002112800000000 ] - [ -0.0003681300000000, -0.0002665200000000, -0.0000266000000000 ] - [ 0.0010325400000000, -0.0004971500000000, -0.0001702600000000 ] - [ -0.0006730000000000, 0.0000938200000000, 0.0000181100000000 ] - [ 0.0189413600000000, -0.0031408900000000, -0.0015856300000000 ] - [ -0.0009024100000000, -0.0000086000000000, -0.0001149600000000 ] - [ 0.0025507900000000, 0.0012260100000000, 0.0011969200000000 ] - [ -0.0011832400000000, 0.0000774900000000, 0.0002278900000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0062993900000000, -0.0013926700000000, -0.0142474800000000 ] - [ -0.0007064800000000, 0.0000799400000000, -0.0002432300000000 ] - [ -0.0017696400000000, -0.0011027000000000, -0.0012137100000000 ] - [ -0.0007290500000000, -0.0001397300000000, 0.0005707700000000 ] - [ 0.0010647400000000, -0.0003864000000000, -0.0001918500000000 ] - [ -0.0006000100000000, -0.0000133100000000, 0.0002249900000000 ] - [ 0.0001301800000000, -0.0003221700000000, 0.0002428100000000 ] - [ -0.0002963500000000, -0.0001712200000000, -0.0003395200000000 ] - [ -0.0003851300000000, 0.0004598700000000, -0.0010295300000000 ] - [ -0.0005939000000000, -0.0000390200000000, -0.0000460000000000 ] - [ 0.0008912900000000, -0.0007027400000000, -0.0001695300000000 ] - [ -0.0006240200000000, -0.0001496300000000, 0.0004399000000000 ] - [ -0.0010027000000000, 0.0010871900000000, 0.0046342500000000 ] - [ -0.0008002500000000, 0.0000770700000000, 0.0002003700000000 ] - [ 0.0014690100000000, 0.0017174800000000, 0.0038092000000000 ] - [ -0.0008016800000000, -0.0000180400000000, -0.0004832300000000 ] - [ 0.0008587300000000, -0.0002669200000000, -0.0004940600000000 ] - [ -0.0007232700000000, 0.0001362400000000, 0.0000918100000000 ] - [ 0.0014292500000000, 0.0006091200000000, 0.0001741600000000 ] - [ -0.0009446600000000, -0.0003782600000000, -0.0003650200000000 ] - [ 0.0038865000000000, -0.0014321100000000, 0.0015876600000000 ] - [ -0.0008159700000000, 0.0001971400000000, -0.0002012600000000 ] - [ -0.0016504600000000, 0.0043933700000000, -0.0009860800000000 ] - [ -0.0014611300000000, -0.0006594500000000, 0.0005470500000000 ] - [ 0.0002711400000000, -0.0003147000000000, -0.0004544200000000 ] - [ -0.0002383700000000, 0.0001285900000000, 0.0001982400000000 ] - [ 0.0008893700000000, -0.0004879900000000, -0.0009458900000000 ] - [ -0.0006983500000000, -0.0002337400000000, -0.0002059400000000 ] - [ -0.0024416300000000, -0.0016812000000000, -0.0006040200000000 ] - [ -0.0009776500000000, 0.0004707200000000, -0.0004258800000000 ] - [ 0.1161936300000000, 0.0648742000000000, 0.0510593800000000 ] - [ -0.0007399500000000, -0.0002081000000000, -0.0002666200000000 ] - [ 0.0221517400000000, -0.0008066200000000, 0.0010798000000000 ] - [ -0.0009108400000000, 0.0002940000000000, 0.0001401700000000 ] - [ -0.0020695300000000, -0.0013180000000000, -0.0007516800000000 ] - [ -0.0009340700000000, 0.0005446400000000, 0.0006927200000000 ] - [ 0.0004630900000000, -0.0004700700000000, 0.0007339000000000 ] - [ -0.0007884300000000, 0.0003636100000000, -0.0002194700000000 ] - [ 0.0007083000000000, -0.0004038500000000, 0.0002709100000000 ] - [ -0.0006709900000000, -0.0001730200000000, 0.0000246000000000 ] - [ 0.0000509800000000, 0.0043464100000000, -0.0018428900000000 ] - [ -0.0009385900000000, 0.0003819500000000, 0.0001689300000000 ] - [ 0.0005020400000000, 0.0015618700000000, -0.0003030200000000 ] - [ -0.0007981000000000, -0.0004600100000000, 0.0001694000000000 ] - [ -0.0006903700000000, 0.0006208600000000, -0.0000767900000000 ] - [ -0.0014928800000000, 0.0001864900000000, -0.0008706300000000 ] - [ 0.0035646900000000, 0.0007254200000000, -0.0040402300000000 ] - [ -0.0008348300000000, -0.0002301400000000, 0.0001419300000000 ] - [ 0.0008161600000000, 0.0007044200000000, -0.0004896300000000 ] - [ -0.0006556700000000, 0.0003199500000000, -0.0002802400000000 ] - [ -0.0003931900000000, -0.0001447200000000, -0.0000651500000000 ] - [ -0.0003965400000000, 0.0001287400000000, -0.0001943000000000 ] - [ 0.0006336600000000, -0.0021771500000000, -0.0005195600000000 ] - [ -0.0007099400000000, 0.0001814500000000, 0.0003165600000000 ] - [ 0.0020673400000000, 0.0007472100000000, 0.0015756800000000 ] - [ -0.0006955900000000, -0.0003879100000000, -0.0003790400000000 ] - [ 0.0006863600000000, -0.0003071400000000, -0.0000371700000000 ] - [ -0.0004708900000000, 0.0000224800000000, -0.0000499600000000 ] - [ -0.0001601100000000, -0.0006417800000000, -0.0001496100000000 ] - [ -0.0003813800000000, -0.0000909200000000, 0.0001428000000000 ] - [ -0.0019388300000000, -0.0009062000000000, 0.0001094700000000 ] - [ -0.0019230600000000, 0.0009139000000000, 0.0007446800000000 ] - [ -0.0108965500000000, -0.0194833300000000, 0.0011906600000000 ] - [ -0.0010043900000000, -0.0002420600000000, 0.0002567300000000 ] - [ -0.0773631500000000, -0.0440990300000000, -0.0373738300000000 ] - [ 0.0008463400000000, 0.0000399000000000, 0.0000719000000000 ] - [ 0.0023408300000000, 0.0004273500000000, 0.0006082800000000 ] - [ 0.0009813300000000, -0.0005706400000000, -0.0005037700000000 ] - [ -0.0003001800000000, 0.0007639600000000, 0.0003396500000000 ] - [ 0.0006810200000000, -0.0000528600000000, -0.0000532800000000 ] - [ -0.0002107900000000, 0.0002152000000000, 0.0000100600000000 ] - [ 0.0004891400000000, 0.0000317600000000, 0.0001298900000000 ] - [ -0.0004941600000000, -0.0020721000000000, 0.0002147800000000 ] - [ 0.0010201300000000, 0.0003085900000000, -0.0001183600000000 ] - [ -0.0020953600000000, 0.0010980500000000, -0.0003894800000000 ] - [ 0.0008118400000000, -0.0000562100000000, -0.0002701500000000 ] - [ 0.0008051600000000, -0.0012339100000000, -0.0014950400000000 ] - [ 0.0010314900000000, -0.0003029600000000, 0.0002946600000000 ] - [ -0.0030750400000000, -0.0021536300000000, -0.0006761500000000 ] - [ 0.0007658300000000, 0.0000249900000000, 0.0002427800000000 ] - [ -0.0030439200000000, -0.0020618600000000, 0.0007753800000000 ] - [ 0.0008790800000000, 0.0000945600000000, -0.0000094200000000 ] - [ 0.0008298700000000, -0.0006585200000000, 0.0011450900000000 ] - [ 0.0003502900000000, -0.0000118400000000, -0.0001984700000000 ] - [ -0.0005367400000000, 0.0003442700000000, -0.0001261200000000 ] - [ 0.0007136800000000, 0.0001967400000000, 0.0003074500000000 ] - [ -0.0018366400000000, 0.0005861500000000, -0.0003807700000000 ] - [ 0.0005607700000000, 0.0001420200000000, -0.0000743100000000 ] - [ -0.0005023800000000, 0.0005121600000000, 0.0008039400000000 ] - [ 0.0004966100000000, 0.0000226500000000, -0.0003610000000000 ] - [ 0.0006390100000000, 0.0027206700000000, 0.0021536200000000 ] - [ 0.0004391800000000, -0.0000287000000000, 0.0000833400000000 ] - [ 0.0011397800000000, 0.0008819300000000, -0.0013545800000000 ] - [ 0.0004566600000000, -0.0003843000000000, 0.0001869100000000 ] - [ -0.0089081600000000, -0.0025757700000000, -0.0011581000000000 ] - [ 0.0005599200000000, -0.0001192700000000, 0.0000358700000000 ] - [ -0.0035103000000000, -0.0015002200000000, 0.0006211700000000 ] - [ 0.0004808600000000, 0.0000305100000000, -0.0000350200000000 ] - [ 0.0007216800000000, -0.0000790200000000, 0.0007491900000000 ] - [ -0.0002006200000000, -0.0002149300000000, -0.0002885600000000 ] - [ 0.0020747200000000, 0.0019619800000000, -0.0017275300000000 ] - [ 0.0010534600000000, 0.0000256300000000, 0.0001831100000000 ] - [ -0.0014837700000000, 0.0012969900000000, -0.0007640300000000 ] - [ 0.0009235100000000, -0.0000019600000000, 0.0001040700000000 ] - [ -0.0016488100000000, -0.0002463400000000, 0.0006428400000000 ] - [ 0.0009008900000000, 0.0000971000000000, -0.0000878200000000 ] - [ 0.0000641400000000, 0.0002613000000000, 0.0001736600000000 ] - [ 0.0003923900000000, 0.0000648100000000, -0.0000704800000000 ] - [ 0.0019411500000000, -0.0001532400000000, -0.0007491000000000 ] - [ 0.0038982300000000, -0.0001569400000000, 0.0002293300000000 ] - [ -0.0082293000000000, -0.0057289600000000, -0.0015263500000000 ] - [ 0.0009364300000000, -0.0001335800000000, 0.0000302200000000 ] - [ 0.0005711000000000, -0.0001304700000000, 0.0022341900000000 ] - [ 0.0006588500000000, 0.0000790600000000, 0.0000088200000000 ] - [ -0.0009545100000000, 0.0001018900000000, 0.0005084200000000 ] - [ 0.0007481300000000, -0.0002414800000000, -0.0000534800000000 ] - [ -0.0029769600000000, 0.0015101400000000, -0.0017580700000000 ] - [ 0.0008001000000000, 0.0000447500000000, 0.0001436800000000 ] - [ 0.0004822500000000, 0.0004145900000000, -0.0007261700000000 ] - [ 0.0002714100000000, -0.0000127200000000, 0.0001358800000000 ] - [ 0.0002093400000000, -0.0001385600000000, 0.0001248800000000 ] - [ 0.0003284800000000, 0.0001908500000000, -0.0000599900000000 ] - [ -0.0010824800000000, 0.0005769300000000, 0.0002556900000000 ] - [ 0.0006296100000000, -0.0000098800000000, 0.0000720100000000 ] - [ -0.0200831200000000, 0.0036807200000000, 0.0016633400000000 ] - [ 0.0009559100000000, 0.0000846900000000, 0.0000333300000000 ] - [ -0.0022543600000000, -0.0014772100000000, -0.0011407500000000 ] - [ 0.0012367700000000, -0.0001571100000000, -0.0001441100000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0094219100000000, -0.0240124900000000, 0.0159025100000000 ] - [ 0.0001669700000000, -0.0001551300000000, 0.0000948800000000 ] - [ 0.0030181300000000, -0.0004755400000000, 0.0008218200000000 ] - [ -0.0001419200000000, -0.0004277900000000, 0.0004574700000000 ] - [ -0.0003667900000000, 0.0014116600000000, -0.0000123600000000 ] - [ 0.0002162900000000, 0.0001472500000000, -0.0000186000000000 ] - [ 0.0001641100000000, 0.0009843100000000, 0.0004144900000000 ] - [ -0.0002032100000000, 0.0003141800000000, -0.0000661300000000 ] - [ -0.0006358200000000, 0.0008509100000000, -0.0008209000000000 ] - [ 0.0005858300000000, 0.0003908000000000, -0.0001527000000000 ] - [ 0.0009108700000000, 0.0025342300000000, -0.0018273800000000 ] - [ 0.0002467300000000, 0.0001386000000000, -0.0002131000000000 ] - [ -0.0004585100000000, -0.0016076900000000, -0.0005167200000000 ] - [ 0.0007001100000000, -0.0004008800000000, -0.0003412900000000 ] - [ -0.0024655700000000, 0.0000694700000000, 0.0052616000000000 ] - [ 0.0004086300000000, -0.0000575000000000, 0.0002925100000000 ] - [ -0.0018317500000000, 0.0011777200000000, 0.0010848300000000 ] - [ 0.0002555200000000, -0.0000511900000000, 0.0000053200000000 ] - [ -0.0011762600000000, -0.0003333500000000, 0.0001736700000000 ] - [ 0.0006359600000000, 0.0003026500000000, 0.0004283200000000 ] - [ -0.0062700500000000, 0.0110830300000000, -0.0033782300000000 ] - [ 0.0003216100000000, 0.0000331600000000, -0.0000099000000000 ] - [ -0.0008631600000000, -0.0008240700000000, 0.0000316100000000 ] - [ 0.0018106700000000, 0.0007920900000000, -0.0006694200000000 ] - [ 0.0000378200000000, 0.0002788500000000, 0.0003811800000000 ] - [ -0.0002668200000000, 0.0001721100000000, 0.0001560700000000 ] - [ 0.0002847300000000, 0.0007399400000000, 0.0017514500000000 ] - [ 0.0003423200000000, 0.0001028800000000, 0.0000504600000000 ] - [ 0.0053140800000000, 0.0010299300000000, 0.0005768300000000 ] - [ -0.0001463000000000, -0.0000184700000000, -0.0001586200000000 ] - [ -0.0670414200000000, -0.1797809000000000, -0.1012070400000000 ] - [ 0.0001789000000000, -0.0001816800000000, -0.0000352800000000 ] - [ -0.0124527900000000, 0.0157408800000000, 0.0125591300000000 ] - [ 0.0004205600000000, -0.0002017900000000, -0.0000888900000000 ] - [ 0.0017686200000000, 0.0012342000000000, 0.0007050600000000 ] - [ -0.0019053700000000, 0.0002315000000000, 0.0003599600000000 ] - [ -0.0000471100000000, 0.0007362900000000, -0.0005282600000000 ] - [ 0.0000779200000000, -0.0000687500000000, 0.0000089600000000 ] - [ 0.0005393500000000, 0.0010067100000000, -0.0005841100000000 ] - [ 0.0001103700000000, -0.0000542200000000, 0.0000220500000000 ] - [ -0.0029261200000000, 0.0013134000000000, -0.0013571200000000 ] - [ 0.0005230900000000, -0.0002764400000000, -0.0001373200000000 ] - [ -0.0016421900000000, -0.0006739900000000, -0.0014531300000000 ] - [ 0.0004620200000000, 0.0002477500000000, -0.0001193500000000 ] - [ -0.0000162100000000, -0.0002830900000000, -0.0000192300000000 ] - [ 0.0021379800000000, -0.0003953300000000, 0.0011723000000000 ] - [ -0.0028380400000000, 0.0010873600000000, 0.0060713400000000 ] - [ 0.0002251500000000, 0.0001185500000000, 0.0000138400000000 ] - [ 0.0006668600000000, -0.0031165000000000, 0.0024849100000000 ] - [ 0.0002845000000000, -0.0003295700000000, 0.0002477200000000 ] - [ -0.0001610400000000, -0.0007516300000000, 0.0007003400000000 ] - [ 0.0001181500000000, -0.0007486400000000, 0.0007757800000000 ] - [ -0.0021499200000000, 0.0046461300000000, 0.0019304300000000 ] - [ 0.0002100700000000, 0.0002570100000000, 0.0000084200000000 ] - [ -0.0007210500000000, 0.0017861800000000, -0.0003079000000000 ] - [ 0.0004085400000000, 0.0006860300000000, 0.0004353100000000 ] - [ -0.0002834800000000, 0.0010130100000000, -0.0002131300000000 ] - [ 0.0000543100000000, 0.0004217300000000, -0.0002267500000000 ] - [ 0.0006661300000000, 0.0017623200000000, -0.0003466000000000 ] - [ 0.0001116800000000, 0.0002071000000000, -0.0001192500000000 ] - [ 0.0008852200000000, -0.0019606600000000, -0.0014655000000000 ] - [ -0.0009228000000000, -0.0019750400000000, -0.0010306200000000 ] - [ 0.0182086800000000, 0.0154205700000000, -0.0090557000000000 ] - [ 0.0001191000000000, -0.0000451300000000, -0.0000570100000000 ] - [ 0.0458064000000000, 0.1312247800000000, 0.0611746500000000 ] - [ -0.0002874500000000, 0.0001137800000000, -0.0000121100000000 ] - [ -0.0032228900000000, 0.0015576300000000, -0.0002992100000000 ] - [ 0.0000798100000000, 0.0008832900000000, 0.0003752200000000 ] - [ -0.0003990300000000, -0.0014365400000000, -0.0001500500000000 ] - [ -0.0001496900000000, -0.0000796600000000, 0.0000085600000000 ] - [ -0.0005140100000000, -0.0008864200000000, -0.0001284100000000 ] - [ 0.0001369400000000, -0.0002075200000000, 0.0000731000000000 ] - [ 0.0018820500000000, -0.0015563900000000, 0.0002269500000000 ] - [ -0.0008261300000000, -0.0004729000000000, 0.0002418600000000 ] - [ 0.0053322000000000, -0.0043598800000000, 0.0035891000000000 ] - [ -0.0003013700000000, -0.0001734600000000, 0.0000462600000000 ] - [ 0.0003433300000000, 0.0004032200000000, 0.0000601100000000 ] - [ -0.0011365100000000, 0.0007727400000000, -0.0004854700000000 ] - [ 0.0009346800000000, 0.0011052300000000, -0.0036716800000000 ] - [ -0.0003253900000000, 0.0000941600000000, -0.0002455300000000 ] - [ 0.0019517300000000, 0.0030817200000000, -0.0032417400000000 ] - [ -0.0005451000000000, 0.0000890100000000, 0.0000203200000000 ] - [ -0.0000999900000000, 0.0011643600000000, -0.0004718900000000 ] - [ -0.0004024500000000, 0.0005087100000000, -0.0002549100000000 ] - [ 0.0006857200000000, -0.0017485300000000, -0.0010671800000000 ] - [ -0.0003932400000000, -0.0003301200000000, -0.0000567000000000 ] - [ 0.0026090300000000, -0.0019573600000000, -0.0010222300000000 ] - [ -0.0003212000000000, -0.0003818000000000, -0.0001504900000000 ] - [ -0.0007153500000000, -0.0018187300000000, -0.0008179200000000 ] - [ -0.0000149400000000, -0.0004400900000000, -0.0000831600000000 ] - [ -0.0015596400000000, -0.0043371000000000, -0.0025424400000000 ] - [ -0.0000398800000000, -0.0000921900000000, 0.0001374000000000 ] - [ -0.0011147200000000, -0.0000026600000000, 0.0011198200000000 ] - [ -0.0001115400000000, 0.0008504600000000, 0.0002708300000000 ] - [ 0.0041693500000000, 0.0107638200000000, 0.0005264800000000 ] - [ -0.0002486800000000, 0.0001796800000000, 0.0001278600000000 ] - [ 0.0033949400000000, -0.0003358400000000, 0.0070550700000000 ] - [ -0.0001695500000000, 0.0001226600000000, 0.0001290800000000 ] - [ -0.0005800800000000, 0.0001639000000000, -0.0007879000000000 ] - [ 0.0010431400000000, 0.0002994900000000, -0.0005287700000000 ] - [ -0.0024579300000000, -0.0032572100000000, 0.0017373500000000 ] - [ 0.0002049200000000, -0.0001199900000000, -0.0000145600000000 ] - [ -0.0005345700000000, -0.0029152500000000, 0.0009375200000000 ] - [ -0.0001291900000000, -0.0001430000000000, -0.0000654700000000 ] - [ 0.0007391100000000, -0.0005526200000000, 0.0002653000000000 ] - [ -0.0003791200000000, -0.0002639400000000, 0.0000796300000000 ] - [ 0.0004236200000000, -0.0007476300000000, 0.0004570900000000 ] - [ -0.0001315500000000, -0.0000692900000000, 0.0000772100000000 ] - [ 0.0000624500000000, 0.0006212800000000, 0.0002366800000000 ] - [ -0.0046125700000000, 0.0009471100000000, 0.0007029600000000 ] - [ 0.0061507400000000, 0.0153819600000000, 0.0048167500000000 ] - [ -0.0001846100000000, 0.0000271900000000, 0.0000157600000000 ] - [ -0.0007545200000000, 0.0004721300000000, -0.0035732100000000 ] - [ -0.0000480900000000, 0.0001353800000000, 0.0000063400000000 ] - [ -0.0003273700000000, 0.0003413000000000, -0.0008565100000000 ] - [ -0.0002136300000000, 0.0002644700000000, -0.0002280400000000 ] - [ 0.0011040900000000, -0.0049518900000000, 0.0024403700000000 ] - [ -0.0003938500000000, -0.0001477100000000, -0.0000454000000000 ] - [ -0.0002386000000000, -0.0010403100000000, 0.0003643800000000 ] - [ 0.0005919100000000, -0.0004164500000000, -0.0001914000000000 ] - [ 0.0000728900000000, -0.0002044800000000, 0.0000564500000000 ] - [ -0.0004873000000000, -0.0004532400000000, -0.0000018600000000 ] - [ 0.0002555800000000, -0.0012956700000000, -0.0003369900000000 ] - [ -0.0001810300000000, -0.0000261300000000, 0.0000577100000000 ] - [ -0.0043267200000000, 0.0120024900000000, 0.0037174900000000 ] - [ -0.0003757200000000, 0.0004029000000000, 0.0000931400000000 ] - [ 0.0069629700000000, 0.0019047200000000, 0.0010115500000000 ] - [ -0.0007682000000000, 0.0000794000000000, 0.0002318700000000 ]- atom: 31 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0094723100000000, 0.0236275000000000, -0.0158702400000000 ] - [ -0.0002052600000000, 0.0001257300000000, -0.0000751100000000 ] - [ -0.0030715300000000, 0.0005169400000000, -0.0008438500000000 ] - [ 0.0001038400000000, 0.0004567000000000, -0.0004794400000000 ] - [ 0.0004012400000000, -0.0013886100000000, 0.0000310000000000 ] - [ -0.0001700200000000, -0.0001206400000000, 0.0000315500000000 ] - [ -0.0001256500000000, -0.0010135900000000, -0.0004355400000000 ] - [ 0.0002459200000000, -0.0003426900000000, 0.0000492500000000 ] - [ 0.0006834800000000, -0.0008304000000000, 0.0008129500000000 ] - [ -0.0005402900000000, -0.0003653900000000, 0.0001387600000000 ] - [ -0.0008692200000000, -0.0025677300000000, 0.0018482400000000 ] - [ -0.0002053400000000, -0.0001670500000000, 0.0002324000000000 ] - [ 0.0004276100000000, 0.0015777800000000, 0.0004696200000000 ] - [ -0.0007404300000000, 0.0003748700000000, 0.0003278100000000 ] - [ 0.0024276300000000, -0.0000095100000000, -0.0052016700000000 ] - [ -0.0004481500000000, 0.0000864800000000, -0.0002729700000000 ] - [ 0.0017143100000000, -0.0011732100000000, -0.0010912000000000 ] - [ -0.0003710800000000, 0.0000523700000000, -0.0000250400000000 ] - [ 0.0010570200000000, 0.0003328900000000, -0.0001529400000000 ] - [ -0.0007543400000000, -0.0003051600000000, -0.0004129400000000 ] - [ 0.0064268900000000, -0.0111516900000000, 0.0033666000000000 ] - [ -0.0002038000000000, -0.0000336200000000, -0.0000089100000000 ] - [ 0.0009927200000000, 0.0008013400000000, -0.0000128800000000 ] - [ -0.0016847900000000, -0.0007888500000000, 0.0006821200000000 ] - [ 0.0000779800000000, -0.0002794800000000, -0.0003630800000000 ] - [ 0.0003842100000000, -0.0001717700000000, -0.0001366600000000 ] - [ -0.0001699500000000, -0.0007473500000000, -0.0017627700000000 ] - [ -0.0002183000000000, -0.0000978400000000, -0.0000640300000000 ] - [ -0.0054594000000000, -0.0010282400000000, -0.0005579100000000 ] - [ 0.0000333900000000, 0.0000199100000000, 0.0001768300000000 ] - [ 0.0644092700000000, 0.1765687500000000, 0.0978834500000000 ] - [ -0.0001932300000000, 0.0001798700000000, 0.0000536700000000 ] - [ 0.0123829000000000, -0.0156746800000000, -0.0123896100000000 ] - [ -0.0003864300000000, 0.0001068200000000, 0.0000883100000000 ] - [ -0.0017417000000000, -0.0011427700000000, -0.0007048400000000 ] - [ 0.0019377400000000, -0.0001348600000000, -0.0003586300000000 ] - [ 0.0000074900000000, -0.0006497900000000, 0.0005264400000000 ] - [ -0.0001101200000000, 0.0001655200000000, -0.0000108100000000 ] - [ -0.0005840700000000, -0.0011097600000000, 0.0005939200000000 ] - [ -0.0001383200000000, -0.0000386200000000, -0.0000205800000000 ] - [ 0.0029232300000000, -0.0012660300000000, 0.0013672800000000 ] - [ -0.0005564900000000, 0.0003748400000000, 0.0001404400000000 ] - [ 0.0016177400000000, 0.0005804900000000, 0.0014543400000000 ] - [ -0.0004935700000000, -0.0003410500000000, 0.0001180500000000 ] - [ 0.0000510400000000, 0.0001859400000000, 0.0000207700000000 ] - [ -0.0021151700000000, 0.0002980600000000, -0.0011727600000000 ] - [ 0.0028889800000000, -0.0009961000000000, -0.0061001500000000 ] - [ -0.0001910500000000, -0.0000228700000000, -0.0000158800000000 ] - [ -0.0006841900000000, 0.0031240800000000, -0.0024595800000000 ] - [ -0.0003002300000000, 0.0003306700000000, -0.0002291300000000 ] - [ 0.0001461900000000, 0.0007539400000000, -0.0007200100000000 ] - [ -0.0001341200000000, 0.0007512200000000, -0.0007953600000000 ] - [ 0.0021755400000000, -0.0046656000000000, -0.0019255700000000 ] - [ -0.0001902700000000, -0.0002613600000000, 0.0000074200000000 ] - [ 0.0007279800000000, -0.0017932900000000, 0.0002783500000000 ] - [ -0.0003928100000000, -0.0006895300000000, -0.0004564600000000 ] - [ 0.0002998100000000, -0.0010173600000000, 0.0001983400000000 ] - [ -0.0000346500000000, -0.0004252000000000, 0.0002112100000000 ] - [ -0.0006517500000000, -0.0017651400000000, 0.0003709300000000 ] - [ -0.0000968100000000, -0.0002100200000000, 0.0001401300000000 ] - [ -0.0008992400000000, 0.0019915700000000, 0.0014628900000000 ] - [ 0.0009130900000000, 0.0019790800000000, 0.0010089500000000 ] - [ -0.0181218300000000, -0.0153402300000000, 0.0089539700000000 ] - [ -0.0002305400000000, 0.0000460100000000, 0.0000366300000000 ] - [ -0.0430381900000000, -0.1271540800000000, -0.0572925400000000 ] - [ 0.0002554500000000, -0.0001321000000000, -0.0000330300000000 ] - [ 0.0032139200000000, -0.0015559200000000, 0.0003343600000000 ] - [ -0.0001063600000000, -0.0008635600000000, -0.0003270500000000 ] - [ 0.0004308700000000, 0.0014593900000000, 0.0001007600000000 ] - [ 0.0001728800000000, 0.0000997000000000, -0.0000538100000000 ] - [ 0.0005459000000000, 0.0008733100000000, 0.0001720900000000 ] - [ -0.0001133400000000, 0.0001886000000000, -0.0000305100000000 ] - [ -0.0018665900000000, 0.0015955300000000, -0.0001719900000000 ] - [ 0.0008514600000000, 0.0004868500000000, -0.0001965800000000 ] - [ -0.0053371900000000, 0.0043611900000000, -0.0036452200000000 ] - [ 0.0003268600000000, 0.0001568800000000, -0.0000894300000000 ] - [ -0.0003758400000000, -0.0004174000000000, -0.0000062300000000 ] - [ 0.0011144400000000, -0.0007976900000000, 0.0005312100000000 ] - [ -0.0009835700000000, -0.0010979100000000, 0.0036176800000000 ] - [ 0.0002972800000000, -0.0000759100000000, 0.0002000800000000 ] - [ -0.0020494900000000, -0.0029821400000000, 0.0032787000000000 ] - [ 0.0004538700000000, 0.0000010500000000, 0.0000023200000000 ] - [ 0.0000763400000000, -0.0012019000000000, 0.0002801500000000 ] - [ 0.0003820900000000, -0.0005401700000000, 0.0000708800000000 ] - [ -0.0006686100000000, 0.0017250000000000, 0.0012612800000000 ] - [ 0.0004133900000000, 0.0003037600000000, 0.0002426400000000 ] - [ -0.0025774900000000, 0.0019849700000000, 0.0008409600000000 ] - [ 0.0003393400000000, 0.0004138500000000, -0.0000340900000000 ] - [ 0.0007451200000000, 0.0018036300000000, 0.0006371700000000 ] - [ 0.0000341800000000, 0.0004124700000000, -0.0001026700000000 ] - [ 0.0015707900000000, 0.0043751000000000, 0.0027169500000000 ] - [ 0.0000592700000000, 0.0001224600000000, 0.0000459700000000 ] - [ 0.0010983900000000, 0.0000281900000000, -0.0013079300000000 ] - [ 0.0000838600000000, -0.0008211800000000, -0.0004585700000000 ] - [ -0.0041218600000000, -0.0106894700000000, -0.0005464500000000 ] - [ 0.0002271400000000, -0.0002109100000000, 0.0000580200000000 ] - [ -0.0034138000000000, 0.0003036900000000, -0.0068622700000000 ] - [ 0.0001469200000000, -0.0000945100000000, 0.0000568400000000 ] - [ 0.0004877400000000, -0.0002550000000000, 0.0007651200000000 ] - [ -0.0011332300000000, -0.0003927500000000, 0.0005052000000000 ] - [ 0.0025414400000000, 0.0031705900000000, -0.0017056800000000 ] - [ -0.0001236400000000, 0.0000283300000000, 0.0000381500000000 ] - [ 0.0006360700000000, 0.0030274800000000, -0.0009652300000000 ] - [ 0.0002189500000000, 0.0002370100000000, 0.0000420200000000 ] - [ -0.0006444100000000, 0.0004635200000000, -0.0002983900000000 ] - [ 0.0004669800000000, 0.0001758800000000, -0.0001050200000000 ] - [ -0.0003345000000000, 0.0008434100000000, -0.0004408100000000 ] - [ 0.0002217100000000, 0.0001604400000000, -0.0000546400000000 ] - [ -0.0001634600000000, -0.0005340900000000, -0.0002585700000000 ] - [ 0.0045312200000000, -0.0008593300000000, -0.0007330700000000 ] - [ -0.0065980100000000, -0.0161387200000000, -0.0053251700000000 ] - [ 0.0000928600000000, -0.0001179000000000, 0.0000070100000000 ] - [ 0.0008033800000000, -0.0003971200000000, 0.0036624000000000 ] - [ 0.0000924900000000, -0.0000533400000000, 0.0000799400000000 ] - [ 0.0003781500000000, -0.0004263600000000, 0.0007737200000000 ] - [ 0.0002613100000000, -0.0003490000000000, 0.0001418400000000 ] - [ -0.0011435800000000, 0.0048808900000000, -0.0023472700000000 ] - [ 0.0003480100000000, 0.0000645300000000, 0.0001337100000000 ] - [ 0.0001893500000000, 0.0011332900000000, -0.0004494700000000 ] - [ -0.0006451300000000, 0.0005023100000000, 0.0001068300000000 ] - [ -0.0001198600000000, 0.0001211200000000, -0.0001460000000000 ] - [ 0.0004410300000000, 0.0003717400000000, -0.0000848600000000 ] - [ -0.0002991000000000, 0.0013836800000000, 0.0004188200000000 ] - [ 0.0001328200000000, 0.0001131200000000, 0.0000290800000000 ] - [ 0.0042299200000000, -0.0119091400000000, -0.0037753000000000 ] - [ 0.0004214800000000, -0.0003206100000000, -0.0001790300000000 ] - [ -0.0067922800000000, -0.0021029800000000, -0.0009368100000000 ] - [ 0.0008140600000000, -0.0001640000000000, -0.0001443100000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0141259900000000, 0.0033678100000000, 0.0194750600000000 ] - [ 0.0002089100000000, -0.0000976700000000, 0.0000549300000000 ] - [ 0.0032498100000000, 0.0007474300000000, -0.0000509500000000 ] - [ 0.0000492400000000, -0.0001392100000000, -0.0000228000000000 ] - [ -0.0005942800000000, -0.0000784400000000, -0.0000720500000000 ] - [ 0.0002719100000000, 0.0000929800000000, -0.0000347100000000 ] - [ 0.0000471500000000, 0.0006267100000000, 0.0000888200000000 ] - [ -0.0000125900000000, 0.0002028100000000, 0.0001726500000000 ] - [ 0.0002944500000000, -0.0000370300000000, 0.0004697400000000 ] - [ 0.0003398000000000, 0.0002241200000000, -0.0002379100000000 ] - [ 0.0003315800000000, 0.0014328500000000, -0.0006833600000000 ] - [ 0.0002623900000000, 0.0001028300000000, -0.0001956300000000 ] - [ -0.0020202000000000, -0.0004190900000000, 0.0002905000000000 ] - [ 0.0005398200000000, -0.0002505800000000, -0.0002080000000000 ] - [ -0.0032965000000000, 0.0048483600000000, 0.0091243500000000 ] - [ 0.0003187700000000, -0.0000172100000000, 0.0002479400000000 ] - [ -0.0019335100000000, 0.0014089300000000, 0.0028701900000000 ] - [ 0.0002217700000000, -0.0000704500000000, -0.0000281800000000 ] - [ -0.0004116600000000, 0.0000560400000000, 0.0007185700000000 ] - [ 0.0005788300000000, 0.0003598700000000, 0.0004930800000000 ] - [ -0.0026766300000000, 0.0027967100000000, -0.0032473900000000 ] - [ 0.0003771600000000, -0.0000427800000000, 0.0000434400000000 ] - [ 0.0005689700000000, 0.0003044900000000, -0.0009975800000000 ] - [ 0.0014077000000000, 0.0007587700000000, -0.0006263400000000 ] - [ 0.0000327200000000, 0.0002306100000000, 0.0004768400000000 ] - [ -0.0002974700000000, 0.0001796500000000, 0.0001959500000000 ] - [ -0.0001260700000000, -0.0000322500000000, 0.0026816900000000 ] - [ 0.0003803200000000, 0.0001407400000000, 0.0001013300000000 ] - [ 0.0019311700000000, 0.0004021700000000, -0.0013328400000000 ] - [ 0.0001057500000000, -0.0000641100000000, -0.0000300100000000 ] - [ -0.0525628000000000, -0.1010373900000000, -0.1258246200000000 ] - [ 0.0002504100000000, -0.0000467900000000, 0.0000534700000000 ] - [ -0.0130176900000000, 0.0158987200000000, 0.0054412000000000 ] - [ 0.0004283600000000, -0.0001994200000000, -0.0000851000000000 ] - [ 0.0011180400000000, 0.0008654500000000, 0.0002798100000000 ] - [ -0.0009312300000000, -0.0000011400000000, -0.0002574600000000 ] - [ -0.0014110500000000, -0.0011104300000000, 0.0004337600000000 ] - [ 0.0002705900000000, -0.0000315500000000, 0.0001606700000000 ] - [ -0.0004791400000000, -0.0002233700000000, 0.0004226800000000 ] - [ 0.0001291300000000, -0.0000889700000000, 0.0000353100000000 ] - [ 0.0030962200000000, -0.0055001100000000, -0.0005284600000000 ] - [ 0.0004766000000000, -0.0002138600000000, -0.0001087300000000 ] - [ -0.0001930600000000, -0.0002291100000000, -0.0007481300000000 ] - [ 0.0003358000000000, 0.0001455800000000, -0.0001221300000000 ] - [ -0.0001349200000000, -0.0000492900000000, -0.0000040000000000 ] - [ 0.0021274400000000, -0.0002161700000000, 0.0013308000000000 ] - [ -0.0008356200000000, 0.0013900100000000, 0.0032077900000000 ] - [ 0.0002656600000000, 0.0001135900000000, -0.0000166500000000 ] - [ 0.0004627900000000, -0.0024720400000000, 0.0035357200000000 ] - [ 0.0002593300000000, -0.0002387800000000, 0.0001728200000000 ] - [ -0.0002141900000000, -0.0007888100000000, 0.0007671100000000 ] - [ -0.0000753800000000, -0.0007085200000000, 0.0007642800000000 ] - [ -0.0005096700000000, 0.0019271100000000, 0.0005333700000000 ] - [ 0.0003306700000000, -0.0000010400000000, -0.0001133800000000 ] - [ -0.0015546100000000, -0.0002929200000000, -0.0015398800000000 ] - [ 0.0003880500000000, 0.0004461500000000, 0.0002806500000000 ] - [ 0.0000453300000000, 0.0002060400000000, 0.0004284200000000 ] - [ 0.0000694000000000, 0.0002172300000000, -0.0001263400000000 ] - [ -0.0001339700000000, 0.0003642900000000, 0.0006439200000000 ] - [ 0.0001502100000000, 0.0001279600000000, -0.0000499400000000 ] - [ 0.0007328200000000, -0.0010100900000000, -0.0008263500000000 ] - [ 0.0000902200000000, -0.0014658400000000, -0.0008291600000000 ] - [ 0.0078117400000000, 0.0007577900000000, -0.0244773800000000 ] - [ 0.0003105500000000, 0.0001054100000000, -0.0001409700000000 ] - [ 0.0396465500000000, 0.0639379000000000, 0.1029755400000000 ] - [ -0.0003529900000000, 0.0000172700000000, -0.0000042700000000 ] - [ -0.0017110300000000, -0.0001891600000000, 0.0012023100000000 ] - [ -0.0001818700000000, 0.0006922900000000, 0.0005322400000000 ] - [ -0.0002428000000000, 0.0002475000000000, -0.0009163500000000 ] - [ -0.0002462600000000, -0.0000156500000000, -0.0000389600000000 ] - [ 0.0000692200000000, -0.0000571800000000, -0.0003239400000000 ] - [ 0.0000740800000000, -0.0001847100000000, -0.0000988400000000 ] - [ -0.0011604100000000, 0.0017251100000000, 0.0015366700000000 ] - [ -0.0006425400000000, -0.0003637700000000, 0.0002929500000000 ] - [ 0.0012320900000000, -0.0016511200000000, 0.0012359300000000 ] - [ -0.0003174900000000, -0.0000319300000000, 0.0000948300000000 ] - [ 0.0003719400000000, 0.0000609900000000, -0.0010686700000000 ] - [ -0.0010489700000000, 0.0008328800000000, -0.0006667500000000 ] - [ -0.0011347400000000, -0.0010241200000000, -0.0056983100000000 ] - [ -0.0003036400000000, 0.0000634700000000, -0.0001749400000000 ] - [ 0.0017478600000000, 0.0013759000000000, -0.0052837400000000 ] - [ -0.0005119800000000, 0.0000521200000000, 0.0000334900000000 ] - [ -0.0007083000000000, 0.0005878800000000, -0.0008708400000000 ] - [ -0.0000970700000000, 0.0001711700000000, -0.0000836100000000 ] - [ 0.0006439400000000, -0.0012714500000000, 0.0003765300000000 ] - [ -0.0003483300000000, -0.0001730500000000, -0.0000270800000000 ] - [ 0.0023759900000000, -0.0017238500000000, -0.0002864200000000 ] - [ -0.0002934300000000, -0.0002648800000000, -0.0001362200000000 ] - [ -0.0005848600000000, -0.0009897900000000, -0.0007113400000000 ] - [ -0.0000621100000000, -0.0002423500000000, 0.0000296300000000 ] - [ -0.0012304900000000, -0.0037499200000000, -0.0025807700000000 ] - [ -0.0000686500000000, -0.0000624800000000, 0.0001358400000000 ] - [ 0.0001091500000000, 0.0003053200000000, 0.0005847200000000 ] - [ -0.0002419200000000, 0.0005154500000000, -0.0000332400000000 ] - [ 0.0026507900000000, 0.0038895400000000, 0.0038719800000000 ] - [ -0.0002583000000000, 0.0000865200000000, 0.0001101900000000 ] - [ 0.0002701400000000, 0.0068558500000000, -0.0051168700000000 ] - [ -0.0001773000000000, 0.0000808800000000, 0.0001473700000000 ] - [ -0.0005163500000000, 0.0001585500000000, -0.0006310300000000 ] - [ 0.0013725100000000, 0.0001332400000000, -0.0003109300000000 ] - [ -0.0013372200000000, -0.0016679400000000, 0.0016666100000000 ] - [ -0.0003816200000000, -0.0001454500000000, -0.0000739500000000 ] - [ 0.0006251000000000, -0.0006181200000000, 0.0008243900000000 ] - [ -0.0002284600000000, -0.0000452700000000, -0.0000955600000000 ] - [ 0.0002757600000000, 0.0003510800000000, -0.0008881000000000 ] - [ -0.0003469500000000, -0.0002239700000000, 0.0000584900000000 ] - [ 0.0004270400000000, -0.0003914400000000, -0.0003338700000000 ] - [ -0.0000937000000000, 0.0000027500000000, 0.0000500200000000 ] - [ -0.0004270000000000, 0.0002256200000000, 0.0005045400000000 ] - [ -0.0038514800000000, 0.0004335900000000, 0.0004915400000000 ] - [ 0.0035258500000000, 0.0079825100000000, 0.0083002300000000 ] - [ -0.0003165700000000, 0.0000109400000000, -0.0000002200000000 ] - [ -0.0000261800000000, 0.0002490900000000, -0.0044197700000000 ] - [ -0.0000118100000000, 0.0000639900000000, 0.0000223000000000 ] - [ -0.0004774300000000, 0.0001509600000000, -0.0010260700000000 ] - [ -0.0002080600000000, 0.0002234200000000, -0.0001302100000000 ] - [ 0.0013670400000000, -0.0017693400000000, 0.0031344900000000 ] - [ -0.0004068600000000, -0.0001119300000000, -0.0000198400000000 ] - [ -0.0003176400000000, -0.0003073700000000, 0.0003495800000000 ] - [ -0.0000088900000000, -0.0001934600000000, -0.0001248700000000 ] - [ -0.0000960900000000, -0.0002178600000000, -0.0002903100000000 ] - [ 0.0000882200000000, -0.0003768200000000, -0.0001700600000000 ] - [ 0.0001288900000000, -0.0008261000000000, -0.0007359600000000 ] - [ -0.0002146000000000, 0.0000270700000000, 0.0000572100000000 ] - [ -0.0004508800000000, 0.0039003600000000, 0.0079209500000000 ] - [ -0.0004370100000000, 0.0002323800000000, 0.0000321400000000 ] - [ 0.0043146200000000, -0.0004725400000000, 0.0042459800000000 ] - [ -0.0006078500000000, 0.0000446500000000, 0.0001227900000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0139880600000000, -0.0033007100000000, -0.0192989400000000 ] - [ -0.0002414500000000, 0.0000586100000000, -0.0000220500000000 ] - [ -0.0032877200000000, -0.0007085500000000, 0.0000144700000000 ] - [ -0.0000821000000000, 0.0001730200000000, -0.0000060700000000 ] - [ 0.0006350900000000, 0.0001248400000000, 0.0000971000000000 ] - [ -0.0002326000000000, -0.0000600500000000, 0.0000572200000000 ] - [ -0.0000164600000000, -0.0006627200000000, -0.0001228600000000 ] - [ 0.0000412500000000, -0.0002427000000000, -0.0002138300000000 ] - [ -0.0002592200000000, 0.0000701900000000, -0.0004973900000000 ] - [ -0.0003013300000000, -0.0001894000000000, 0.0002154400000000 ] - [ -0.0002925500000000, -0.0014620800000000, 0.0007016800000000 ] - [ -0.0002293400000000, -0.0001391000000000, 0.0002278100000000 ] - [ 0.0019975000000000, 0.0003773800000000, -0.0003463100000000 ] - [ -0.0005693700000000, 0.0002096400000000, 0.0001716700000000 ] - [ 0.0032994400000000, -0.0048709500000000, -0.0091376500000000 ] - [ -0.0003443600000000, 0.0000600500000000, -0.0002043600000000 ] - [ 0.0018381200000000, -0.0014233800000000, -0.0029117800000000 ] - [ -0.0003234400000000, 0.0000613300000000, -0.0000045800000000 ] - [ 0.0002962700000000, -0.0000583600000000, -0.0007000400000000 ] - [ -0.0006836600000000, -0.0003550800000000, -0.0004663900000000 ] - [ 0.0027882100000000, -0.0027639800000000, 0.0032323700000000 ] - [ -0.0002675700000000, 0.0000469500000000, -0.0000692100000000 ] - [ -0.0004520700000000, -0.0003342500000000, 0.0010324600000000 ] - [ -0.0012971800000000, -0.0007601200000000, 0.0006492100000000 ] - [ 0.0000749700000000, -0.0002259700000000, -0.0004535400000000 ] - [ 0.0004050100000000, -0.0001716400000000, -0.0001676500000000 ] - [ 0.0002390800000000, 0.0000411900000000, -0.0027258100000000 ] - [ -0.0002616800000000, -0.0001397100000000, -0.0001189000000000 ] - [ -0.0020273000000000, -0.0004061900000000, 0.0013780300000000 ] - [ -0.0002155900000000, 0.0000610200000000, 0.0000521200000000 ] - [ 0.0506185100000000, 0.0979961400000000, 0.1250089800000000 ] - [ -0.0002774900000000, 0.0000204000000000, -0.0000546200000000 ] - [ 0.0130093400000000, -0.0158748500000000, -0.0054483000000000 ] - [ -0.0004094100000000, 0.0001217500000000, 0.0000941300000000 ] - [ -0.0011097500000000, -0.0007953500000000, -0.0002912700000000 ] - [ 0.0009414500000000, 0.0000853400000000, 0.0002595100000000 ] - [ 0.0014068000000000, 0.0012195800000000, -0.0004410700000000 ] - [ -0.0002926500000000, 0.0001143000000000, -0.0001569700000000 ] - [ 0.0004587200000000, 0.0001436000000000, -0.0004314100000000 ] - [ -0.0001413100000000, 0.0000141300000000, -0.0000448800000000 ] - [ -0.0031373300000000, 0.0055937800000000, 0.0005498400000000 ] - [ -0.0004968300000000, 0.0002962200000000, 0.0001040400000000 ] - [ 0.0001672400000000, 0.0001543600000000, 0.0007524500000000 ] - [ -0.0003512100000000, -0.0002213200000000, 0.0001299800000000 ] - [ 0.0001553300000000, -0.0000328700000000, -0.0000047700000000 ] - [ -0.0021050700000000, 0.0001390300000000, -0.0013418300000000 ] - [ 0.0008371900000000, -0.0013255300000000, -0.0031915000000000 ] - [ -0.0002536200000000, -0.0000406900000000, 0.0000276900000000 ] - [ -0.0004973200000000, 0.0025005900000000, -0.0035553600000000 ] - [ -0.0002919400000000, 0.0002690500000000, -0.0001782000000000 ] - [ 0.0001861200000000, 0.0007651400000000, -0.0007667800000000 ] - [ 0.0000511800000000, 0.0006839600000000, -0.0007643400000000 ] - [ 0.0005337000000000, -0.0019548100000000, -0.0005318700000000 ] - [ -0.0003010400000000, -0.0000238900000000, 0.0001121300000000 ] - [ 0.0015827400000000, 0.0003144000000000, 0.0015446500000000 ] - [ -0.0003633600000000, -0.0004268500000000, -0.0002845600000000 ] - [ -0.0000225300000000, -0.0002246300000000, -0.0004336500000000 ] - [ -0.0000357200000000, -0.0002455400000000, 0.0001331500000000 ] - [ 0.0001623800000000, -0.0003399000000000, -0.0006438000000000 ] - [ -0.0001275700000000, -0.0001113000000000, 0.0000545600000000 ] - [ -0.0007625000000000, 0.0010583400000000, 0.0008391500000000 ] - [ -0.0001287300000000, 0.0014877500000000, 0.0008321100000000 ] - [ -0.0079354800000000, -0.0008985100000000, 0.0242548000000000 ] - [ -0.0004189900000000, -0.0001025000000000, 0.0001162300000000 ] - [ -0.0380205200000000, -0.0609711800000000, -0.1013423400000000 ] - [ 0.0003311600000000, -0.0000273400000000, -0.0000401100000000 ] - [ 0.0016887900000000, 0.0001991100000000, -0.0011706100000000 ] - [ 0.0001653600000000, -0.0006793800000000, -0.0004893600000000 ] - [ 0.0002621600000000, -0.0002501400000000, 0.0008788400000000 ] - [ 0.0002614500000000, 0.0000267100000000, -0.0000090900000000 ] - [ -0.0000473800000000, 0.0000426700000000, 0.0003742600000000 ] - [ -0.0000587200000000, 0.0001751300000000, 0.0001449700000000 ] - [ 0.0011859500000000, -0.0017099900000000, -0.0015029300000000 ] - [ 0.0006616500000000, 0.0003755900000000, -0.0002508500000000 ] - [ -0.0012153700000000, 0.0016326300000000, -0.0012653600000000 ] - [ 0.0003383700000000, 0.0000175900000000, -0.0001415900000000 ] - [ -0.0003938400000000, -0.0000660400000000, 0.0011202800000000 ] - [ 0.0010277100000000, -0.0008462300000000, 0.0007102700000000 ] - [ 0.0011187100000000, 0.0010592800000000, 0.0056807600000000 ] - [ 0.0002821100000000, -0.0000526200000000, 0.0001299100000000 ] - [ -0.0018354800000000, -0.0012915400000000, 0.0053226700000000 ] - [ 0.0004233900000000, 0.0000351000000000, -0.0000076900000000 ] - [ 0.0006946300000000, -0.0006304400000000, 0.0006824500000000 ] - [ 0.0000727700000000, -0.0002069300000000, -0.0001038600000000 ] - [ -0.0006279300000000, 0.0012403800000000, -0.0002022200000000 ] - [ 0.0003691500000000, 0.0001444600000000, 0.0002149100000000 ] - [ -0.0023566400000000, 0.0017586600000000, 0.0001041200000000 ] - [ 0.0003114100000000, 0.0003002600000000, -0.0000450600000000 ] - [ 0.0006113300000000, 0.0009624100000000, 0.0005280400000000 ] - [ 0.0000831600000000, 0.0002088200000000, -0.0002186600000000 ] - [ 0.0012546100000000, 0.0037872100000000, 0.0027784000000000 ] - [ 0.0000893500000000, 0.0000949800000000, 0.0000439600000000 ] - [ -0.0001317300000000, -0.0002709100000000, -0.0007676800000000 ] - [ 0.0002223100000000, -0.0004796200000000, -0.0001508800000000 ] - [ -0.0024954900000000, -0.0036258300000000, -0.0042651300000000 ] - [ 0.0002371300000000, -0.0001253900000000, 0.0000766900000000 ] - [ -0.0002917400000000, -0.0068082600000000, 0.0053374500000000 ] - [ 0.0001547200000000, -0.0000454500000000, 0.0000393700000000 ] - [ 0.0004252200000000, -0.0002483400000000, 0.0006047300000000 ] - [ -0.0014690100000000, -0.0002219700000000, 0.0002802300000000 ] - [ 0.0014240100000000, 0.0015848000000000, -0.0016570500000000 ] - [ 0.0004673900000000, 0.0000541700000000, 0.0001054800000000 ] - [ -0.0005405200000000, 0.0007051700000000, -0.0008547300000000 ] - [ 0.0003194200000000, 0.0001400900000000, 0.0000696500000000 ] - [ -0.0001728600000000, -0.0004530400000000, 0.0008661600000000 ] - [ 0.0004285500000000, 0.0001375200000000, -0.0000924100000000 ] - [ -0.0003403700000000, 0.0004866300000000, 0.0003647300000000 ] - [ 0.0001816400000000, 0.0000898500000000, -0.0000264900000000 ] - [ 0.0003322900000000, -0.0001354600000000, -0.0005307500000000 ] - [ 0.0037751700000000, -0.0003462100000000, -0.0005120500000000 ] - [ -0.0037451000000000, -0.0084057300000000, -0.0084145800000000 ] - [ 0.0002287600000000, -0.0001008900000000, 0.0000233600000000 ] - [ 0.0000611400000000, -0.0001710800000000, 0.0045184500000000 ] - [ 0.0000548500000000, 0.0000106400000000, 0.0000594400000000 ] - [ 0.0005293600000000, -0.0002271500000000, 0.0009492400000000 ] - [ 0.0002549200000000, -0.0003009600000000, 0.0000449700000000 ] - [ -0.0014191500000000, 0.0016975600000000, -0.0030618400000000 ] - [ 0.0003661200000000, 0.0000333700000000, 0.0001108800000000 ] - [ 0.0002693900000000, 0.0003892100000000, -0.0004362000000000 ] - [ -0.0000328100000000, 0.0002731100000000, 0.0000405500000000 ] - [ 0.0000560500000000, 0.0001389500000000, 0.0002018700000000 ] - [ -0.0001347300000000, 0.0002987900000000, 0.0000841400000000 ] - [ -0.0001675200000000, 0.0009075500000000, 0.0008243200000000 ] - [ 0.0001665700000000, 0.0000564700000000, 0.0000319900000000 ] - [ 0.0005135000000000, -0.0038306700000000, -0.0080411100000000 ] - [ 0.0004822700000000, -0.0001555300000000, -0.0001129200000000 ] - [ -0.0042317000000000, 0.0003741400000000, -0.0042074400000000 ] - [ 0.0006518700000000, -0.0001232200000000, -0.0000369500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0117001100000000, -0.0135768700000000, 0.0138783400000000 ] - [ 0.0010299600000000, -0.0000543300000000, 0.0005800400000000 ] - [ -0.0012034900000000, 0.0005276500000000, 0.0000682300000000 ] - [ 0.0008744800000000, 0.0001414000000000, -0.0006486500000000 ] - [ -0.0016794300000000, 0.0005239200000000, 0.0002190500000000 ] - [ 0.0009715000000000, -0.0001480500000000, -0.0005118400000000 ] - [ -0.0000575800000000, -0.0038909600000000, -0.0021229300000000 ] - [ 0.0004374200000000, 0.0001550300000000, 0.0004019800000000 ] - [ 0.0010808200000000, -0.0009336600000000, 0.0012595700000000 ] - [ 0.0008129500000000, 0.0001500200000000, -0.0000732700000000 ] - [ -0.0023913400000000, -0.0004999300000000, 0.0011302300000000 ] - [ 0.0007822700000000, -0.0000117900000000, -0.0003044500000000 ] - [ 0.0061766900000000, 0.0033623200000000, -0.0045893000000000 ] - [ 0.0010821400000000, -0.0001447500000000, -0.0002513600000000 ] - [ -0.0008518500000000, -0.0015787300000000, -0.0027594500000000 ] - [ 0.0007178600000000, 0.0001612000000000, 0.0003418100000000 ] - [ -0.0003585500000000, -0.0002354000000000, 0.0005321100000000 ] - [ 0.0008724500000000, -0.0002670500000000, -0.0003364300000000 ] - [ -0.0001295200000000, -0.0003877100000000, -0.0019605400000000 ] - [ 0.0011678400000000, 0.0005766100000000, 0.0005730600000000 ] - [ -0.0008846200000000, -0.0011574000000000, -0.0000812300000000 ] - [ 0.0010728300000000, -0.0003408400000000, 0.0003290100000000 ] - [ 0.0018130000000000, -0.0004797300000000, 0.0028444700000000 ] - [ 0.0021915300000000, 0.0011110400000000, -0.0008061500000000 ] - [ 0.0002893400000000, -0.0001494300000000, -0.0002541200000000 ] - [ 0.0005266700000000, -0.0002675100000000, -0.0002399900000000 ] - [ -0.0042348800000000, -0.0011790900000000, -0.0015301300000000 ] - [ 0.0012318200000000, 0.0003116300000000, 0.0002770200000000 ] - [ -0.0016128100000000, -0.0000593400000000, -0.0000688100000000 ] - [ 0.0010943600000000, -0.0005710600000000, 0.0004902600000000 ] - [ -0.0223768900000000, -0.0124167400000000, -0.0130446800000000 ] - [ 0.0009044500000000, 0.0004041700000000, 0.0004230900000000 ] - [ -0.1481717000000000, 0.0784449400000000, 0.0473376800000000 ] - [ 0.0012241600000000, -0.0004640700000000, -0.0001671600000000 ] - [ 0.0003748400000000, 0.0000992400000000, -0.0000351200000000 ] - [ 0.0003748800000000, -0.0002532000000000, -0.0002524700000000 ] - [ -0.0011974200000000, 0.0019219600000000, -0.0012600000000000 ] - [ 0.0012779500000000, -0.0005019800000000, 0.0001324300000000 ] - [ -0.0023594800000000, -0.0011681200000000, 0.0003200200000000 ] - [ 0.0008392100000000, 0.0001259500000000, -0.0000229300000000 ] - [ -0.0004866100000000, 0.0001096100000000, 0.0039384400000000 ] - [ 0.0012243600000000, -0.0004406900000000, -0.0002435500000000 ] - [ -0.0002937700000000, -0.0016079800000000, 0.0000697700000000 ] - [ 0.0008877200000000, 0.0002722300000000, 0.0001599000000000 ] - [ 0.0018253500000000, 0.0000331500000000, -0.0002071600000000 ] - [ 0.0018234700000000, -0.0001520000000000, 0.0012479200000000 ] - [ -0.0014924400000000, -0.0009506100000000, -0.0006196300000000 ] - [ 0.0010691600000000, 0.0003835800000000, -0.0001806100000000 ] - [ -0.0035785300000000, 0.0028809500000000, -0.0008475500000000 ] - [ 0.0008236500000000, -0.0002091400000000, 0.0002595700000000 ] - [ 0.0014751100000000, 0.0021224200000000, -0.0021150300000000 ] - [ 0.0006838500000000, -0.0000333300000000, 0.0001415700000000 ] - [ -0.0005167700000000, 0.0016315700000000, 0.0001864900000000 ] - [ 0.0007991300000000, -0.0004758400000000, -0.0003394500000000 ] - [ -0.0000141600000000, -0.0029186000000000, 0.0031073000000000 ] - [ 0.0009369300000000, 0.0005431600000000, 0.0004852800000000 ] - [ -0.0006973900000000, -0.0005639000000000, -0.0004679000000000 ] - [ 0.0006725900000000, -0.0001227800000000, 0.0001310900000000 ] - [ -0.0004696500000000, -0.0000325800000000, 0.0014194200000000 ] - [ 0.0007852100000000, 0.0000941100000000, -0.0002779400000000 ] - [ 0.0009307700000000, 0.0019170400000000, 0.0009317200000000 ] - [ 0.0020538700000000, -0.0017608600000000, -0.0011143800000000 ] - [ 0.0178649200000000, 0.0018565000000000, -0.0180062600000000 ] - [ 0.0012036300000000, 0.0003825300000000, -0.0003203200000000 ] - [ 0.1188434600000000, -0.0592684000000000, -0.0282046700000000 ] - [ -0.0011725700000000, -0.0000680400000000, -0.0002517000000000 ] - [ 0.0008214100000000, -0.0010320600000000, -0.0004929500000000 ] - [ -0.0011564500000000, 0.0011053200000000, 0.0008791000000000 ] - [ 0.0025484100000000, 0.0003996600000000, 0.0006409500000000 ] - [ -0.0010932000000000, 0.0001288400000000, 0.0001342600000000 ] - [ 0.0016290600000000, 0.0010243600000000, 0.0012873700000000 ] - [ -0.0006264300000000, -0.0000165300000000, -0.0001402600000000 ] - [ -0.0012991400000000, 0.0011639300000000, -0.0018267000000000 ] - [ -0.0013167600000000, -0.0004090300000000, 0.0002536600000000 ] - [ 0.0013309200000000, 0.0001696100000000, -0.0013276700000000 ] - [ -0.0008973300000000, 0.0001454000000000, 0.0001206900000000 ] - [ -0.0024373400000000, 0.0008763900000000, 0.0040053100000000 ] - [ -0.0013686700000000, 0.0002612500000000, -0.0002431400000000 ] - [ 0.0016724800000000, 0.0002703200000000, 0.0016325600000000 ] - [ -0.0009575000000000, 0.0000340400000000, -0.0001349600000000 ] - [ 0.0104554800000000, -0.0012388400000000, -0.0016389400000000 ] - [ -0.0013352000000000, -0.0000819300000000, 0.0000134000000000 ] - [ -0.0004107900000000, -0.0005783800000000, 0.0000453400000000 ] - [ -0.0005274800000000, -0.0000914000000000, 0.0001030100000000 ] - [ 0.0003994900000000, 0.0001003400000000, 0.0004580200000000 ] - [ -0.0005003900000000, 0.0000731200000000, 0.0000185200000000 ] - [ -0.0055505700000000, 0.0070736200000000, 0.0019115800000000 ] - [ -0.0007273200000000, -0.0001635800000000, -0.0001368500000000 ] - [ 0.0008636600000000, 0.0009873600000000, -0.0003571900000000 ] - [ -0.0005786200000000, -0.0000875100000000, 0.0002177600000000 ] - [ 0.0033901700000000, -0.0031716000000000, -0.0031793700000000 ] - [ -0.0008492200000000, 0.0002380400000000, -0.0000881400000000 ] - [ -0.0001715000000000, -0.0009525600000000, -0.0006255000000000 ] - [ -0.0007513100000000, 0.0005830200000000, -0.0004010800000000 ] - [ 0.0022409200000000, -0.0012515100000000, 0.0044072700000000 ] - [ -0.0007515400000000, -0.0000101000000000, 0.0002401000000000 ] - [ 0.0023624800000000, 0.0033099500000000, -0.0021716900000000 ] - [ -0.0006594800000000, -0.0000706700000000, 0.0002014700000000 ] - [ -0.0008027900000000, -0.0004904100000000, 0.0003941500000000 ] - [ -0.0002771500000000, 0.0002897700000000, 0.0001060000000000 ] - [ -0.0022506700000000, -0.0025626900000000, 0.0020836500000000 ] - [ -0.0013030000000000, -0.0000249100000000, 0.0000214700000000 ] - [ 0.0020732500000000, 0.0018381200000000, -0.0001186100000000 ] - [ -0.0010430800000000, 0.0001008200000000, -0.0001646400000000 ] - [ 0.0022854900000000, 0.0005187700000000, 0.0004270900000000 ] - [ -0.0011594600000000, -0.0002238400000000, 0.0000801300000000 ] - [ -0.0001264900000000, 0.0000981500000000, -0.0002143400000000 ] - [ -0.0008545600000000, 0.0001882200000000, 0.0000820500000000 ] - [ -0.0018797100000000, -0.0004948000000000, -0.0004782300000000 ] - [ -0.0050477400000000, -0.0004677400000000, -0.0008474300000000 ] - [ 0.0029021300000000, 0.0022308400000000, 0.0020041200000000 ] - [ -0.0012181600000000, 0.0000269000000000, 0.0000001000000000 ] - [ -0.0005173700000000, -0.0009508200000000, -0.0024619800000000 ] - [ -0.0014292200000000, -0.0001121600000000, 0.0001805000000000 ] - [ 0.0017095500000000, -0.0009236000000000, 0.0006417600000000 ] - [ -0.0009236300000000, 0.0002164300000000, -0.0000530800000000 ] - [ 0.0120252800000000, 0.0003855900000000, -0.0029007300000000 ] - [ -0.0011042300000000, -0.0000990100000000, -0.0000311000000000 ] - [ -0.0008534000000000, 0.0007960000000000, -0.0001912300000000 ] - [ -0.0004522500000000, 0.0000536200000000, -0.0001815600000000 ] - [ -0.0010401500000000, 0.0005025500000000, 0.0003846400000000 ] - [ -0.0002549600000000, -0.0003619300000000, -0.0001228400000000 ] - [ 0.0017873800000000, 0.0004631000000000, 0.0002925300000000 ] - [ -0.0009212600000000, 0.0001794900000000, -0.0000201700000000 ] - [ 0.0021407000000000, -0.0044710500000000, -0.0028992800000000 ] - [ -0.0012243700000000, 0.0000169200000000, -0.0000923400000000 ] - [ -0.0019116000000000, 0.0035950300000000, 0.0015298100000000 ] - [ -0.0006700000000000, -0.0000076800000000, 0.0000439200000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0116487400000000, 0.0134378400000000, -0.0137595400000000 ] - [ -0.0010720800000000, 0.0000256700000000, -0.0005619600000000 ] - [ 0.0011626700000000, -0.0005066700000000, -0.0000935300000000 ] - [ -0.0009157600000000, -0.0001141600000000, 0.0006307900000000 ] - [ 0.0017123600000000, -0.0004960400000000, -0.0001795000000000 ] - [ -0.0009335500000000, 0.0001780000000000, 0.0005330600000000 ] - [ 0.0000965600000000, 0.0038871800000000, 0.0021121800000000 ] - [ -0.0004006900000000, -0.0001822800000000, -0.0004214500000000 ] - [ -0.0010356900000000, 0.0009599200000000, -0.0012730400000000 ] - [ -0.0007735500000000, -0.0001212600000000, 0.0000545200000000 ] - [ 0.0024283900000000, 0.0004615700000000, -0.0011152500000000 ] - [ -0.0007432500000000, -0.0000154300000000, 0.0003236700000000 ] - [ -0.0062290500000000, -0.0034137200000000, 0.0046021100000000 ] - [ -0.0011244500000000, 0.0001168000000000, 0.0002349900000000 ] - [ 0.0008055600000000, 0.0016045400000000, 0.0027775200000000 ] - [ -0.0007598800000000, -0.0001335100000000, -0.0003237800000000 ] - [ 0.0002385900000000, 0.0002401500000000, -0.0005440400000000 ] - [ -0.0009901700000000, 0.0002681700000000, 0.0003176400000000 ] - [ 0.0000449800000000, 0.0003829000000000, 0.0019863700000000 ] - [ -0.0012871600000000, -0.0005789200000000, -0.0005565500000000 ] - [ 0.0010094600000000, 0.0011484300000000, 0.0000690100000000 ] - [ -0.0009583400000000, 0.0003406900000000, -0.0003476900000000 ] - [ -0.0017048200000000, 0.0004944700000000, -0.0028574400000000 ] - [ -0.0020718500000000, -0.0011072700000000, 0.0008234500000000 ] - [ -0.0001753900000000, 0.0001510900000000, 0.0002755900000000 ] - [ -0.0004145800000000, 0.0002675500000000, 0.0002591300000000 ] - [ 0.0043307300000000, 0.0011668400000000, 0.0014767800000000 ] - [ -0.0011182000000000, -0.0003122100000000, -0.0002967800000000 ] - [ 0.0014996000000000, 0.0000553300000000, 0.0000883100000000 ] - [ -0.0012117200000000, 0.0005722900000000, -0.0004726100000000 ] - [ 0.0220388800000000, 0.0124169600000000, 0.0129987000000000 ] - [ -0.0009223800000000, -0.0004073000000000, -0.0004054900000000 ] - [ 0.1452051700000000, -0.0746626200000000, -0.0452959400000000 ] - [ -0.0011946500000000, 0.0003713200000000, 0.0001674800000000 ] - [ -0.0003470000000000, -0.0000086200000000, 0.0000339400000000 ] - [ -0.0003482000000000, 0.0003442100000000, 0.0002527200000000 ] - [ 0.0011497500000000, -0.0018096500000000, 0.0012474400000000 ] - [ -0.0013086900000000, 0.0005941600000000, -0.0001322300000000 ] - [ 0.0023368700000000, 0.0010797200000000, -0.0003199700000000 ] - [ -0.0008733800000000, -0.0002212800000000, 0.0000249000000000 ] - [ 0.0004935300000000, -0.0000114200000000, -0.0039369100000000 ] - [ -0.0012591600000000, 0.0005371100000000, 0.0002452300000000 ] - [ 0.0002494900000000, 0.0015000300000000, -0.0000731500000000 ] - [ -0.0009219000000000, -0.0003673700000000, -0.0001610200000000 ] - [ -0.0017944600000000, -0.0001378200000000, 0.0002143300000000 ] - [ -0.0017947100000000, 0.0000602400000000, -0.0012456700000000 ] - [ 0.0015354300000000, 0.0010520700000000, 0.0006139800000000 ] - [ -0.0010398400000000, -0.0002908600000000, 0.0001802400000000 ] - [ 0.0035449100000000, -0.0028468000000000, 0.0008436800000000 ] - [ -0.0008421300000000, 0.0002107800000000, -0.0002416100000000 ] - [ -0.0014935300000000, -0.0021303700000000, 0.0021017100000000 ] - [ -0.0007019700000000, 0.0000321300000000, -0.0001588300000000 ] - [ 0.0005161700000000, -0.0016317100000000, -0.0001647500000000 ] - [ -0.0007845200000000, 0.0004770300000000, 0.0003598200000000 ] - [ 0.0000650200000000, 0.0029348600000000, -0.0031321500000000 ] - [ -0.0009221400000000, -0.0005426300000000, -0.0005049500000000 ] - [ 0.0007203300000000, 0.0005584800000000, 0.0004570500000000 ] - [ -0.0006580200000000, 0.0001239100000000, -0.0001513200000000 ] - [ 0.0004765500000000, 0.0000266100000000, -0.0013942300000000 ] - [ -0.0007682500000000, -0.0000899600000000, 0.0002946600000000 ] - [ -0.0009549300000000, -0.0019246600000000, -0.0009530400000000 ] - [ -0.0020662500000000, 0.0017542000000000, 0.0010937200000000 ] - [ -0.0177548600000000, -0.0018740600000000, 0.0177536000000000 ] - [ -0.0013213000000000, -0.0003839200000000, 0.0003024400000000 ] - [ -0.1154937300000000, 0.0555231700000000, 0.0264164600000000 ] - [ 0.0011487100000000, 0.0000475000000000, 0.0002093300000000 ] - [ -0.0008445400000000, 0.0010566700000000, 0.0005395500000000 ] - [ 0.0011288700000000, -0.0010819100000000, -0.0008321500000000 ] - [ -0.0024904600000000, -0.0003796600000000, -0.0006829300000000 ] - [ 0.0011220900000000, -0.0001118000000000, -0.0001795400000000 ] - [ -0.0016114000000000, -0.0010424300000000, -0.0012517500000000 ] - [ 0.0006578900000000, -0.0000013200000000, 0.0001856000000000 ] - [ 0.0012993300000000, -0.0011619000000000, 0.0018824200000000 ] - [ 0.0013488700000000, 0.0004253500000000, -0.0002083400000000 ] - [ -0.0012953800000000, -0.0001797400000000, 0.0012768600000000 ] - [ 0.0009220500000000, -0.0001652000000000, -0.0001634600000000 ] - [ 0.0024027100000000, -0.0008999700000000, -0.0039809500000000 ] - [ 0.0013401900000000, -0.0002807700000000, 0.0002873800000000 ] - [ -0.0016954900000000, -0.0002713500000000, -0.0016678700000000 ] - [ 0.0009352200000000, -0.0000157400000000, 0.0000877100000000 ] - [ -0.0105675300000000, 0.0013217400000000, 0.0017151700000000 ] - [ 0.0012485400000000, 0.0001738500000000, 0.0000116300000000 ] - [ 0.0003932000000000, 0.0005434900000000, -0.0002253200000000 ] - [ 0.0005063400000000, 0.0000599100000000, -0.0002864200000000 ] - [ -0.0003751100000000, -0.0001228900000000, -0.0002722300000000 ] - [ 0.0005221000000000, -0.0001006100000000, 0.0001683300000000 ] - [ 0.0053784100000000, -0.0069694100000000, -0.0020485700000000 ] - [ 0.0007485300000000, 0.0001931500000000, -0.0000497900000000 ] - [ -0.0008476300000000, -0.0010146500000000, 0.0001701000000000 ] - [ 0.0006006400000000, 0.0000593300000000, -0.0004039400000000 ] - [ -0.0032061100000000, 0.0032866000000000, 0.0034434700000000 ] - [ 0.0008716800000000, -0.0002092000000000, 0.0002735100000000 ] - [ 0.0001526100000000, 0.0009839700000000, 0.0004359300000000 ] - [ 0.0007307400000000, -0.0005510800000000, 0.0002133000000000 ] - [ -0.0022558800000000, 0.0012185900000000, -0.0042241200000000 ] - [ 0.0007323500000000, -0.0000204500000000, -0.0000537700000000 ] - [ -0.0023826600000000, -0.0032836700000000, 0.0023531300000000 ] - [ 0.0006394100000000, 0.0000998200000000, -0.0000154000000000 ] - [ 0.0007141000000000, 0.0003994200000000, -0.0004177200000000 ] - [ 0.0001908300000000, -0.0003808400000000, -0.0001299800000000 ] - [ 0.0023372300000000, 0.0024538300000000, -0.0020527200000000 ] - [ 0.0013927100000000, -0.0000687500000000, 0.0000050000000000 ] - [ -0.0019941100000000, -0.0017441600000000, 0.0000976400000000 ] - [ 0.0011359600000000, -0.0000077500000000, 0.0001387200000000 ] - [ -0.0022053200000000, -0.0006110200000000, -0.0004547500000000 ] - [ 0.0012510800000000, 0.0001329300000000, -0.0001063900000000 ] - [ 0.0002210900000000, -0.0000035700000000, 0.0002383200000000 ] - [ 0.0009454800000000, -0.0000975000000000, -0.0000579600000000 ] - [ 0.0017982000000000, 0.0005882100000000, 0.0004507300000000 ] - [ 0.0049475900000000, 0.0005597700000000, 0.0008115100000000 ] - [ -0.0030089900000000, -0.0023205700000000, -0.0019750700000000 ] - [ 0.0011307600000000, -0.0001186700000000, 0.0000241200000000 ] - [ 0.0005754300000000, 0.0010266300000000, 0.0025474900000000 ] - [ 0.0014766800000000, 0.0001958400000000, -0.0000950700000000 ] - [ -0.0016759000000000, 0.0008349200000000, -0.0007240100000000 ] - [ 0.0009730000000000, -0.0003006500000000, -0.0000314000000000 ] - [ -0.0120904800000000, -0.0004103600000000, 0.0029108900000000 ] - [ 0.0010620300000000, 0.0000152100000000, 0.0001176500000000 ] - [ 0.0008065800000000, -0.0007104200000000, 0.0001091900000000 ] - [ 0.0004112200000000, 0.0000318600000000, 0.0000953900000000 ] - [ 0.0009969800000000, -0.0005878300000000, -0.0004758900000000 ] - [ 0.0002150300000000, 0.0002769300000000, 0.0000370100000000 ] - [ -0.0018412000000000, -0.0003776600000000, -0.0002095100000000 ] - [ 0.0008778300000000, -0.0000936900000000, 0.0001069800000000 ] - [ -0.0023833100000000, 0.0043570100000000, 0.0026329400000000 ] - [ 0.0012718900000000, 0.0000668400000000, 0.0000076000000000 ] - [ 0.0019649200000000, -0.0036682700000000, -0.0014420500000000 ] - [ 0.0007183700000000, -0.0000778700000000, 0.0000416300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0111911600000000, 0.0080936200000000, -0.0148919100000000 ] - [ -0.0002935600000000, -0.0000065400000000, -0.0001349300000000 ] - [ 0.0008916200000000, 0.0001205400000000, 0.0001365700000000 ] - [ -0.0003956500000000, -0.0000862400000000, 0.0003058500000000 ] - [ 0.0022817800000000, -0.0007091900000000, -0.0039878800000000 ] - [ -0.0003481800000000, 0.0000809200000000, 0.0001915900000000 ] - [ -0.0002682600000000, 0.0022195000000000, 0.0011720800000000 ] - [ 0.0002204000000000, -0.0000379200000000, 0.0000132700000000 ] - [ -0.0012147100000000, 0.0004629100000000, -0.0016179100000000 ] - [ -0.0002480500000000, -0.0001471500000000, 0.0003431900000000 ] - [ 0.0037447200000000, 0.0054361400000000, -0.0019565900000000 ] - [ -0.0002532400000000, -0.0000358700000000, 0.0001076000000000 ] - [ 0.0022577100000000, -0.0005810800000000, -0.0017473600000000 ] - [ -0.0005017000000000, -0.0000156200000000, -0.0001997700000000 ] - [ -0.0001422800000000, 0.0010951000000000, 0.0018683200000000 ] - [ -0.0001790800000000, -0.0000154300000000, -0.0000195500000000 ] - [ -0.0008457100000000, 0.0013055600000000, 0.0005334300000000 ] - [ -0.0003872200000000, 0.0001700900000000, 0.0001638700000000 ] - [ 0.0000158900000000, -0.0013740100000000, -0.0005387100000000 ] - [ -0.0004409700000000, -0.0003024900000000, -0.0002722400000000 ] - [ -0.0004436200000000, 0.0023254300000000, -0.0008413500000000 ] - [ -0.0003152200000000, 0.0001919500000000, -0.0001987900000000 ] - [ -0.0012155400000000, -0.0018522700000000, -0.0003812500000000 ] - [ -0.0012933500000000, -0.0008637800000000, 0.0006535300000000 ] - [ -0.0004967900000000, 0.0006624700000000, 0.0004793900000000 ] - [ -0.0000045600000000, 0.0002459800000000, 0.0002258900000000 ] - [ 0.0011026400000000, -0.0020995900000000, 0.0027216500000000 ] - [ -0.0003721700000000, -0.0001676200000000, -0.0001763300000000 ] - [ 0.0005170000000000, 0.0009230800000000, -0.0001580100000000 ] - [ -0.0005073700000000, 0.0003766100000000, -0.0003330000000000 ] - [ 0.0007872300000000, 0.0156209300000000, 0.0158110700000000 ] - [ -0.0003340000000000, -0.0001576900000000, -0.0001455400000000 ] - [ 0.0748577000000000, -0.1335385400000000, -0.0138738600000000 ] - [ -0.0003998700000000, 0.0000779800000000, 0.0000414500000000 ] - [ 0.0003117800000000, 0.0006086500000000, 0.0001966900000000 ] - [ -0.0000381500000000, 0.0006107200000000, 0.0000641800000000 ] - [ 0.0018561800000000, -0.0022812500000000, 0.0011695400000000 ] - [ -0.0005639300000000, 0.0001319600000000, -0.0001866400000000 ] - [ 0.0011067900000000, 0.0011967600000000, -0.0000025300000000 ] - [ -0.0001866700000000, -0.0000052800000000, -0.0000406600000000 ] - [ 0.0000600300000000, -0.0024872000000000, -0.0018992000000000 ] - [ -0.0005040100000000, 0.0003038600000000, 0.0001459600000000 ] - [ 0.0015450300000000, 0.0025864000000000, 0.0002594200000000 ] - [ -0.0003349300000000, 0.0000085200000000, -0.0001112100000000 ] - [ -0.0000900800000000, -0.0013575500000000, 0.0006728600000000 ] - [ 0.0001035500000000, -0.0013577800000000, -0.0005580100000000 ] - [ 0.0010166400000000, 0.0016050800000000, 0.0003863900000000 ] - [ -0.0003226800000000, -0.0000368000000000, 0.0000787500000000 ] - [ 0.0006762400000000, 0.0010534200000000, -0.0013438000000000 ] - [ -0.0002688500000000, 0.0000760500000000, -0.0000609600000000 ] - [ -0.0002222200000000, -0.0003464900000000, 0.0001578800000000 ] - [ -0.0006621100000000, -0.0002362600000000, -0.0000070900000000 ] - [ 0.0016193800000000, -0.0006296100000000, -0.0001776700000000 ] - [ -0.0004152200000000, 0.0002917500000000, 0.0001979400000000 ] - [ -0.0043200300000000, 0.0012889200000000, -0.0055783300000000 ] - [ -0.0003354200000000, -0.0003276200000000, -0.0002726000000000 ] - [ -0.0003622500000000, 0.0010600700000000, 0.0001691400000000 ] - [ -0.0001285400000000, -0.0000106800000000, 0.0000374000000000 ] - [ 0.0005128800000000, 0.0007018300000000, 0.0011758100000000 ] - [ -0.0003154200000000, -0.0001154300000000, 0.0000875300000000 ] - [ 0.0005015700000000, 0.0001929600000000, -0.0000533700000000 ] - [ -0.0013523200000000, 0.0011960800000000, 0.0008119400000000 ] - [ -0.0057565100000000, -0.0227264100000000, 0.0082079000000000 ] - [ -0.0005595100000000, -0.0002420900000000, 0.0001941900000000 ] - [ -0.0559587500000000, 0.1046427900000000, 0.0282393300000000 ] - [ 0.0003928100000000, 0.0000637200000000, 0.0000024300000000 ] - [ -0.0005058800000000, -0.0003493200000000, 0.0000664700000000 ] - [ 0.0004797100000000, -0.0007771300000000, -0.0004572800000000 ] - [ -0.0022077600000000, 0.0009657300000000, -0.0000635100000000 ] - [ 0.0004691800000000, -0.0000193700000000, -0.0000370400000000 ] - [ -0.0004268600000000, -0.0012305200000000, -0.0004158300000000 ] - [ 0.0000675400000000, -0.0000750400000000, -0.0000843900000000 ] - [ 0.0020954700000000, 0.0024623700000000, 0.0028781400000000 ] - [ 0.0005732800000000, 0.0002711800000000, -0.0002367900000000 ] - [ -0.0023997300000000, -0.0020358900000000, 0.0034367700000000 ] - [ 0.0003697300000000, -0.0001577000000000, -0.0000821300000000 ] - [ -0.0007363700000000, 0.0013028700000000, 0.0008830800000000 ] - [ 0.0003866200000000, 0.0002525500000000, 0.0000471600000000 ] - [ -0.0000256800000000, -0.0018849100000000, -0.0006571500000000 ] - [ 0.0002762000000000, -0.0000370300000000, -0.0000518100000000 ] - [ -0.0019194500000000, 0.0116369100000000, -0.0108950400000000 ] - [ 0.0003863900000000, 0.0001031500000000, 0.0000375400000000 ] - [ 0.0000665900000000, 0.0007142400000000, 0.0000394300000000 ] - [ -0.0000272000000000, 0.0001871700000000, -0.0002915100000000 ] - [ -0.0004791300000000, -0.0012828000000000, 0.0004239500000000 ] - [ 0.0001660400000000, -0.0001520400000000, 0.0001119900000000 ] - [ 0.0076593300000000, -0.0004476500000000, -0.0020604500000000 ] - [ 0.0002303200000000, 0.0002082100000000, 0.0000574600000000 ] - [ -0.0003013200000000, -0.0011952100000000, 0.0001171800000000 ] - [ 0.0001751300000000, -0.0000164100000000, -0.0002867100000000 ] - [ -0.0070118400000000, 0.0020557500000000, -0.0037798300000000 ] - [ 0.0002507100000000, 0.0000365600000000, 0.0001523000000000 ] - [ -0.0001995500000000, -0.0004264400000000, 0.0002784200000000 ] - [ 0.0002937900000000, -0.0006003100000000, 0.0000591700000000 ] - [ -0.0008876100000000, 0.0021457300000000, -0.0037373800000000 ] - [ 0.0002588400000000, 0.0000088500000000, 0.0000264300000000 ] - [ -0.0011255200000000, -0.0046070700000000, 0.0012106100000000 ] - [ 0.0001792900000000, -0.0000046000000000, 0.0000611200000000 ] - [ 0.0001674000000000, -0.0000712400000000, -0.0002924900000000 ] - [ 0.0003920100000000, -0.0002901000000000, -0.0000748800000000 ] - [ 0.0010920300000000, 0.0016861300000000, -0.0015755100000000 ] - [ 0.0009127000000000, -0.0000117700000000, -0.0000314100000000 ] - [ 0.0004786000000000, -0.0031629300000000, 0.0001503500000000 ] - [ 0.0003861400000000, 0.0000406700000000, 0.0001108500000000 ] - [ -0.0000297800000000, 0.0002782900000000, 0.0002883000000000 ] - [ 0.0004430000000000, 0.0000359600000000, -0.0001217900000000 ] - [ -0.0002799700000000, -0.0006427100000000, -0.0004236900000000 ] - [ 0.0005819400000000, -0.0000524400000000, -0.0000229000000000 ] - [ 0.0002462800000000, 0.0005954300000000, -0.0000905600000000 ] - [ 0.0035564400000000, 0.0007845400000000, 0.0005142100000000 ] - [ -0.0016592400000000, -0.0030887400000000, -0.0017491200000000 ] - [ 0.0003729900000000, -0.0000853800000000, 0.0000187600000000 ] - [ 0.0011474600000000, 0.0019322300000000, 0.0025820700000000 ] - [ 0.0003419600000000, 0.0001176200000000, 0.0000457900000000 ] - [ -0.0008886400000000, -0.0002578700000000, -0.0003155500000000 ] - [ 0.0003519600000000, -0.0001693200000000, -0.0000932800000000 ] - [ -0.0029396600000000, 0.0090779100000000, -0.0000428900000000 ] - [ 0.0004042200000000, -0.0000069200000000, 0.0000641800000000 ] - [ 0.0007121000000000, -0.0007497300000000, 0.0001451500000000 ] - [ -0.0004311300000000, 0.0000704800000000, 0.0001824400000000 ] - [ 0.0005895500000000, 0.0001394500000000, 0.0000878000000000 ] - [ -0.0006223000000000, 0.0001292800000000, -0.0000602600000000 ] - [ -0.0004817600000000, -0.0013505500000000, -0.0009225400000000 ] - [ 0.0002552900000000, -0.0000149800000000, 0.0000425300000000 ] - [ -0.0055323700000000, 0.0084854200000000, 0.0003660000000000 ] - [ 0.0005794900000000, 0.0000078200000000, -0.0000253000000000 ] - [ 0.0020489300000000, -0.0032928200000000, -0.0008599500000000 ] - [ 0.0000843400000000, -0.0000624500000000, 0.0000963300000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0112181800000000, -0.0081244800000000, 0.0150046000000000 ] - [ 0.0002541900000000, -0.0000227500000000, 0.0001544000000000 ] - [ -0.0009299000000000, -0.0000881900000000, -0.0001604200000000 ] - [ 0.0003564400000000, 0.0001142200000000, -0.0003251100000000 ] - [ -0.0022276700000000, 0.0007351500000000, 0.0039713400000000 ] - [ 0.0003906100000000, -0.0000519600000000, -0.0001737700000000 ] - [ 0.0003061500000000, -0.0022460100000000, -0.0011915100000000 ] - [ -0.0001782400000000, 0.0000098500000000, -0.0000319000000000 ] - [ 0.0012575700000000, -0.0004416500000000, 0.0016007500000000 ] - [ 0.0002916900000000, 0.0001747400000000, -0.0003597300000000 ] - [ -0.0036791200000000, -0.0054302100000000, 0.0019732500000000 ] - [ 0.0002938300000000, 0.0000074800000000, -0.0000878600000000 ] - [ -0.0022725300000000, 0.0005558600000000, 0.0017138300000000 ] - [ 0.0004623600000000, -0.0000131200000000, 0.0001800900000000 ] - [ 0.0001031800000000, -0.0010686000000000, -0.0018594200000000 ] - [ 0.0001411500000000, 0.0000451600000000, 0.0000419200000000 ] - [ 0.0007267500000000, -0.0013019000000000, -0.0005516600000000 ] - [ 0.0002733200000000, -0.0001708100000000, -0.0001851300000000 ] - [ -0.0001231500000000, 0.0013670600000000, 0.0005553600000000 ] - [ 0.0003249000000000, 0.0003011800000000, 0.0002904500000000 ] - [ 0.0005567500000000, -0.0023147400000000, 0.0008199400000000 ] - [ 0.0004320500000000, -0.0001914500000000, 0.0001791600000000 ] - [ 0.0013358200000000, 0.0018426200000000, 0.0004004700000000 ] - [ 0.0014110900000000, 0.0008639000000000, -0.0006370900000000 ] - [ 0.0006103600000000, -0.0006596800000000, -0.0004590800000000 ] - [ 0.0001219800000000, -0.0002456000000000, -0.0002066100000000 ] - [ -0.0010051500000000, 0.0020801200000000, -0.0027556200000000 ] - [ 0.0004919500000000, 0.0001688600000000, 0.0001590800000000 ] - [ -0.0006360700000000, -0.0009224800000000, 0.0001777900000000 ] - [ 0.0003922200000000, -0.0003742600000000, 0.0003499600000000 ] - [ -0.0007216900000000, -0.0157914600000000, -0.0159825100000000 ] - [ 0.0003186200000000, 0.0001540400000000, 0.0001627000000000 ] - [ -0.0782393400000000, 0.1356002500000000, 0.0156965700000000 ] - [ 0.0004330800000000, -0.0001724500000000, -0.0000422600000000 ] - [ -0.0002846700000000, -0.0005166200000000, -0.0001970300000000 ] - [ 0.0000716500000000, -0.0005142900000000, -0.0000639100000000 ] - [ -0.0018790000000000, 0.0023619200000000, -0.0011635200000000 ] - [ 0.0005341300000000, -0.0000399500000000, 0.0001853900000000 ] - [ -0.0011392700000000, -0.0012866500000000, 0.0000058600000000 ] - [ 0.0001591900000000, -0.0000864400000000, 0.0000411600000000 ] - [ -0.0000595000000000, 0.0025439700000000, 0.0019326200000000 ] - [ 0.0004738500000000, -0.0002102100000000, -0.0001447100000000 ] - [ -0.0015646600000000, -0.0026672100000000, -0.0002571900000000 ] - [ 0.0003040200000000, -0.0001007500000000, 0.0001098600000000 ] - [ 0.0001242000000000, 0.0012551900000000, -0.0006660900000000 ] - [ -0.0000712300000000, 0.0012585100000000, 0.0005576600000000 ] - [ -0.0009836600000000, -0.0015079800000000, -0.0003905900000000 ] - [ 0.0003536900000000, 0.0001296100000000, -0.0000792500000000 ] - [ -0.0007090000000000, -0.0010316600000000, 0.0013541800000000 ] - [ 0.0002514800000000, -0.0000720700000000, 0.0000769700000000 ] - [ 0.0002067600000000, 0.0003469200000000, -0.0001782400000000 ] - [ 0.0006456200000000, 0.0002328800000000, -0.0000094300000000 ] - [ -0.0015908500000000, 0.0006294200000000, 0.0001951500000000 ] - [ 0.0004327300000000, -0.0002937000000000, -0.0001812900000000 ] - [ 0.0042984000000000, -0.0012926300000000, 0.0055238800000000 ] - [ 0.0003530600000000, 0.0003294600000000, 0.0002555300000000 ] - [ 0.0003731700000000, -0.0010576400000000, -0.0001826300000000 ] - [ 0.0001479500000000, 0.0000073700000000, -0.0000530400000000 ] - [ -0.0004955600000000, -0.0006932500000000, -0.0011542800000000 ] - [ 0.0003322500000000, 0.0001173100000000, -0.0000708000000000 ] - [ -0.0005172000000000, -0.0001768900000000, 0.0000444900000000 ] - [ 0.0013316500000000, -0.0011866400000000, -0.0008292300000000 ] - [ 0.0055188500000000, 0.0229887100000000, -0.0082160200000000 ] - [ 0.0004450900000000, 0.0002412900000000, -0.0002127700000000 ] - [ 0.0592918600000000, -0.1073232900000000, -0.0298155200000000 ] - [ -0.0004215500000000, -0.0000842200000000, -0.0000485900000000 ] - [ 0.0004858700000000, 0.0003606300000000, -0.0000257400000000 ] - [ -0.0005033700000000, 0.0007895800000000, 0.0004979200000000 ] - [ 0.0022335600000000, -0.0009367400000000, 0.0000293900000000 ] - [ -0.0004442400000000, 0.0000346700000000, -0.0000078600000000 ] - [ 0.0004559600000000, 0.0012123700000000, 0.0004600200000000 ] - [ -0.0000443000000000, 0.0000585200000000, 0.0001288300000000 ] - [ -0.0020816200000000, -0.0024033200000000, -0.0028127100000000 ] - [ -0.0005522900000000, -0.0002542800000000, 0.0002787700000000 ] - [ 0.0024095700000000, 0.0020058800000000, -0.0034696000000000 ] - [ -0.0003431200000000, 0.0001434500000000, 0.0000396000000000 ] - [ 0.0006985600000000, -0.0013164300000000, -0.0008300700000000 ] - [ -0.0004108100000000, -0.0002700800000000, -0.0000021600000000 ] - [ 0.0000012200000000, 0.0019000200000000, 0.0006241400000000 ] - [ -0.0003019900000000, 0.0000532200000000, 0.0000084300000000 ] - [ 0.0018037300000000, -0.0115699200000000, 0.0111746600000000 ] - [ -0.0004758300000000, -0.0000123100000000, -0.0000135800000000 ] - [ -0.0000883500000000, -0.0007475000000000, -0.0002245100000000 ] - [ 0.0000074400000000, -0.0002177100000000, 0.0001042800000000 ] - [ 0.0004949300000000, 0.0012478900000000, -0.0002340800000000 ] - [ -0.0001457000000000, 0.0001246700000000, 0.0000735700000000 ] - [ -0.0077086100000000, 0.0005492600000000, 0.0019003100000000 ] - [ -0.0002113700000000, -0.0001763400000000, -0.0002413800000000 ] - [ 0.0003236700000000, 0.0011662400000000, -0.0003033700000000 ] - [ -0.0001556200000000, -0.0000123800000000, 0.0000999000000000 ] - [ 0.0070928900000000, -0.0019397700000000, 0.0039956700000000 ] - [ -0.0002305700000000, -0.0000061000000000, 0.0000306800000000 ] - [ 0.0001794900000000, 0.0004517500000000, -0.0004638100000000 ] - [ -0.0003174800000000, 0.0006290000000000, -0.0002448400000000 ] - [ 0.0008622700000000, -0.0021850500000000, 0.0039095000000000 ] - [ -0.0002803200000000, -0.0000401600000000, 0.0001594900000000 ] - [ 0.0011102400000000, 0.0046349700000000, -0.0010198700000000 ] - [ -0.0002013000000000, 0.0000333500000000, 0.0001242900000000 ] - [ -0.0002586300000000, -0.0000215700000000, 0.0002675600000000 ] - [ -0.0004828000000000, 0.0001968100000000, 0.0000493300000000 ] - [ -0.0010012100000000, -0.0017546500000000, 0.0015934600000000 ] - [ -0.0008258800000000, -0.0000811600000000, 0.0000574900000000 ] - [ -0.0003755000000000, 0.0032250400000000, -0.0001719300000000 ] - [ -0.0002964300000000, 0.0000525100000000, -0.0001356700000000 ] - [ 0.0001277600000000, -0.0003657500000000, -0.0003152900000000 ] - [ -0.0003553700000000, -0.0001258300000000, 0.0000949600000000 ] - [ 0.0003666400000000, 0.0007343000000000, 0.0004451400000000 ] - [ -0.0004921000000000, 0.0001432300000000, 0.0000465000000000 ] - [ -0.0003387100000000, -0.0005018800000000, 0.0000641900000000 ] - [ -0.0036357300000000, -0.0006921600000000, -0.0005306700000000 ] - [ 0.0015815900000000, 0.0030031700000000, 0.0017810000000000 ] - [ -0.0004623200000000, -0.0000055000000000, 0.0000053200000000 ] - [ -0.0011028200000000, -0.0018522200000000, -0.0024964400000000 ] - [ -0.0002987200000000, -0.0000357800000000, 0.0000400500000000 ] - [ 0.0009346200000000, 0.0001683600000000, 0.0002316600000000 ] - [ -0.0003051000000000, 0.0000850400000000, 0.0000072400000000 ] - [ 0.0030088700000000, -0.0087659500000000, -0.0002710100000000 ] - [ -0.0004485800000000, -0.0000764400000000, 0.0000236700000000 ] - [ -0.0007581200000000, 0.0008353500000000, -0.0002276600000000 ] - [ 0.0003812500000000, 0.0000148700000000, -0.0002667300000000 ] - [ -0.0006335500000000, -0.0002207700000000, -0.0001751000000000 ] - [ 0.0005755300000000, -0.0002116400000000, -0.0000268200000000 ] - [ 0.0004372200000000, 0.0014275200000000, 0.0009998300000000 ] - [ -0.0003020500000000, 0.0001010000000000, 0.0000441100000000 ] - [ 0.0054549700000000, -0.0085266500000000, -0.0005481100000000 ] - [ -0.0005330300000000, 0.0000749000000000, -0.0000600500000000 ] - [ -0.0020087700000000, 0.0032015200000000, 0.0009470000000000 ] - [ -0.0000403600000000, -0.0000222000000000, -0.0000095400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0040659500000000, -0.0057068400000000, -0.0192264800000000 ] - [ -0.0003038100000000, -0.0000024400000000, -0.0002793000000000 ] - [ 0.0003631900000000, 0.0001031300000000, 0.0006464900000000 ] - [ -0.0001927900000000, -0.0000790000000000, 0.0002395900000000 ] - [ -0.0014357400000000, 0.0004024600000000, 0.0040111400000000 ] - [ -0.0001193200000000, 0.0000981500000000, 0.0002287700000000 ] - [ -0.0001344200000000, 0.0009162100000000, 0.0000245700000000 ] - [ 0.0000927400000000, -0.0000086300000000, -0.0001185900000000 ] - [ 0.0009079900000000, -0.0007870700000000, 0.0015635500000000 ] - [ -0.0000742100000000, -0.0000922800000000, 0.0002878200000000 ] - [ 0.0010970800000000, 0.0018645500000000, -0.0016718700000000 ] - [ -0.0000266900000000, 0.0000619000000000, -0.0000875000000000 ] - [ -0.0038427500000000, -0.0014341000000000, -0.0007643200000000 ] - [ -0.0001924800000000, -0.0000582800000000, -0.0002560500000000 ] - [ 0.0006700700000000, 0.0012330700000000, 0.0021136000000000 ] - [ -0.0001102300000000, -0.0000171900000000, 0.0000809500000000 ] - [ 0.0004289700000000, -0.0002849700000000, -0.0005224800000000 ] - [ -0.0002788300000000, 0.0000411200000000, 0.0000828200000000 ] - [ -0.0032813000000000, 0.0003773200000000, 0.0015091300000000 ] - [ -0.0001752700000000, -0.0001153600000000, -0.0000735800000000 ] - [ -0.0004607800000000, 0.0007606000000000, -0.0004175400000000 ] - [ -0.0000248900000000, 0.0000351500000000, -0.0000506100000000 ] - [ 0.0013238700000000, 0.0001955100000000, -0.0014516100000000 ] - [ -0.0007145500000000, -0.0004454900000000, 0.0002755800000000 ] - [ -0.0001504200000000, 0.0000052300000000, 0.0002783000000000 ] - [ 0.0001970800000000, 0.0000331200000000, 0.0000145100000000 ] - [ 0.0051371100000000, 0.0024347900000000, 0.0061844600000000 ] - [ -0.0001222200000000, 0.0000271300000000, 0.0000218600000000 ] - [ 0.0004633500000000, -0.0000482000000000, -0.0000834400000000 ] - [ -0.0002709100000000, 0.0001306200000000, -0.0001147200000000 ] - [ -0.0010385700000000, 0.0124512800000000, 0.0054953800000000 ] - [ -0.0001421000000000, -0.0000937200000000, -0.0000792400000000 ] - [ 0.0461644000000000, -0.0144175000000000, -0.1058839000000000 ] - [ -0.0001538400000000, -0.0000032700000000, -0.0000133800000000 ] - [ 0.0002664400000000, 0.0001103600000000, 0.0002477600000000 ] - [ 0.0000486400000000, 0.0002439000000000, 0.0002484400000000 ] - [ 0.0012499300000000, -0.0011313200000000, 0.0010683500000000 ] - [ -0.0001499400000000, 0.0002330700000000, 0.0002861200000000 ] - [ 0.0003063400000000, -0.0000415200000000, -0.0003318700000000 ] - [ -0.0000374500000000, -0.0000037300000000, -0.0000484300000000 ] - [ 0.0039154600000000, -0.0018762000000000, 0.0045025500000000 ] - [ -0.0002630800000000, 0.0001944200000000, 0.0000930800000000 ] - [ -0.0000846100000000, 0.0002182600000000, -0.0003249300000000 ] - [ -0.0001758100000000, -0.0001560900000000, -0.0001978500000000 ] - [ -0.0012383900000000, 0.0005161300000000, -0.0003868700000000 ] - [ 0.0002254100000000, -0.0007197900000000, -0.0003865700000000 ] - [ -0.0006056200000000, -0.0003429100000000, 0.0008370300000000 ] - [ -0.0001680500000000, -0.0000336500000000, 0.0000778500000000 ] - [ 0.0040708100000000, -0.0061197000000000, 0.0032298100000000 ] - [ -0.0001433000000000, -0.0000108000000000, -0.0000102000000000 ] - [ -0.0008697200000000, -0.0011795100000000, 0.0013274900000000 ] - [ -0.0000795500000000, 0.0000182000000000, -0.0000136700000000 ] - [ -0.0003002200000000, -0.0014607200000000, -0.0007370400000000 ] - [ 0.0001710300000000, -0.0001209800000000, -0.0001147800000000 ] - [ 0.0018336300000000, -0.0013557400000000, -0.0005480000000000 ] - [ -0.0001668200000000, -0.0001414000000000, -0.0001215200000000 ] - [ -0.0002673100000000, 0.0005934800000000, 0.0004138200000000 ] - [ -0.0000219600000000, -0.0000241600000000, 0.0000292900000000 ] - [ 0.0007454800000000, 0.0005396400000000, 0.0004380300000000 ] - [ -0.0002146800000000, -0.0000085400000000, 0.0001710000000000 ] - [ 0.0006914100000000, 0.0003653700000000, -0.0002686600000000 ] - [ -0.0007538000000000, 0.0007136700000000, 0.0002764800000000 ] - [ -0.0121078200000000, 0.0009426700000000, 0.0069058400000000 ] - [ -0.0000694300000000, 0.0000876900000000, -0.0001168500000000 ] - [ -0.0285479000000000, 0.0265720000000000, 0.0631916900000000 ] - [ 0.0001417500000000, -0.0000673700000000, 0.0001672200000000 ] - [ -0.0002869900000000, -0.0000654900000000, -0.0003048300000000 ] - [ 0.0002248900000000, -0.0004046100000000, -0.0003565500000000 ] - [ -0.0023284100000000, -0.0020845400000000, -0.0032711700000000 ] - [ 0.0001725500000000, 0.0000064000000000, -0.0002023500000000 ] - [ 0.0000068500000000, -0.0004119800000000, 0.0001145000000000 ] - [ -0.0000308800000000, 0.0000208500000000, 0.0000528900000000 ] - [ -0.0027735000000000, 0.0015320400000000, 0.0000369300000000 ] - [ 0.0003377800000000, 0.0001980400000000, -0.0002459800000000 ] - [ -0.0006716900000000, 0.0000700400000000, 0.0020157500000000 ] - [ 0.0000487600000000, 0.0000944000000000, 0.0001323400000000 ] - [ 0.0021476300000000, 0.0003361700000000, -0.0006860500000000 ] - [ 0.0000255400000000, -0.0000131100000000, 0.0001154600000000 ] - [ -0.0012969600000000, 0.0014812600000000, -0.0023368500000000 ] - [ 0.0001541100000000, -0.0000053400000000, -0.0000853500000000 ] - [ -0.0051032300000000, -0.0084401400000000, 0.0233691900000000 ] - [ 0.0001404900000000, 0.0000646400000000, 0.0000453800000000 ] - [ -0.0003525400000000, -0.0002579000000000, -0.0014777600000000 ] - [ 0.0000092500000000, 0.0000530400000000, -0.0003706500000000 ] - [ 0.0000921600000000, 0.0003106100000000, -0.0006357000000000 ] - [ -0.0000546600000000, -0.0000116600000000, 0.0000027700000000 ] - [ 0.0028265100000000, -0.0023813400000000, 0.0040056100000000 ] - [ 0.0000875500000000, 0.0000757900000000, 0.0000414300000000 ] - [ 0.0001712900000000, 0.0003063300000000, -0.0007700800000000 ] - [ 0.0000748300000000, 0.0000010600000000, -0.0002409900000000 ] - [ -0.0053006100000000, -0.0013218600000000, 0.0006239300000000 ] - [ 0.0003025300000000, -0.0001458400000000, 0.0002459500000000 ] - [ 0.0000701300000000, 0.0004951400000000, 0.0006088200000000 ] - [ 0.0000570700000000, -0.0001033800000000, 0.0000761500000000 ] - [ 0.0000995300000000, -0.0003370700000000, -0.0039768400000000 ] - [ 0.0000991700000000, -0.0000270900000000, 0.0000126000000000 ] - [ -0.0007487500000000, -0.0007426000000000, 0.0015773400000000 ] - [ 0.0000801200000000, 0.0000534200000000, 0.0001414300000000 ] - [ 0.0001487000000000, 0.0002626300000000, -0.0005060000000000 ] - [ -0.0002644200000000, -0.0001472600000000, -0.0001268500000000 ] - [ 0.0014323300000000, 0.0013512600000000, -0.0014147100000000 ] - [ -0.0003428000000000, -0.0001645300000000, -0.0000883700000000 ] - [ -0.0000896300000000, -0.0000188000000000, 0.0009322800000000 ] - [ 0.0001709100000000, 0.0000537400000000, 0.0000851500000000 ] - [ 0.0004147100000000, -0.0007108900000000, -0.0022922700000000 ] - [ 0.0002016300000000, -0.0000197800000000, -0.0000964000000000 ] - [ -0.0002364300000000, -0.0003190400000000, 0.0002878200000000 ] - [ 0.0003176600000000, 0.0000231200000000, 0.0000524300000000 ] - [ 0.0000815600000000, 0.0000042300000000, 0.0009652500000000 ] - [ 0.0015771200000000, 0.0003369600000000, 0.0006896900000000 ] - [ -0.0007554200000000, -0.0017482700000000, -0.0015482400000000 ] - [ 0.0001289400000000, -0.0000492700000000, -0.0000228900000000 ] - [ -0.0007109300000000, 0.0008742300000000, 0.0007771400000000 ] - [ 0.0006423600000000, 0.0000675200000000, -0.0000698900000000 ] - [ 0.0006172100000000, 0.0011816300000000, -0.0007547300000000 ] - [ 0.0001330000000000, -0.0000932900000000, -0.0000869700000000 ] - [ -0.0038639400000000, -0.0024015000000000, 0.0076357200000000 ] - [ 0.0001151300000000, -0.0000434700000000, 0.0000508600000000 ] - [ -0.0002495300000000, 0.0002823200000000, 0.0003914500000000 ] - [ 0.0000083900000000, 0.0000380700000000, 0.0000035400000000 ] - [ 0.0003211700000000, -0.0006085100000000, -0.0008949300000000 ] - [ -0.0004841700000000, 0.0000795700000000, -0.0000481700000000 ] - [ -0.0001393700000000, -0.0003796900000000, -0.0001659100000000 ] - [ 0.0000801500000000, 0.0000316300000000, 0.0000690400000000 ] - [ -0.0038844300000000, 0.0011037700000000, 0.0063453000000000 ] - [ 0.0002885100000000, 0.0000126800000000, -0.0000064000000000 ] - [ 0.0010279200000000, -0.0014737900000000, -0.0003622400000000 ] - [ -0.0000334100000000, -0.0000022900000000, 0.0000734500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0041628900000000, 0.0057209300000000, 0.0192614900000000 ] - [ 0.0002603000000000, -0.0000270800000000, 0.0002960300000000 ] - [ -0.0003990300000000, -0.0000743900000000, -0.0006636200000000 ] - [ 0.0001512000000000, 0.0001064500000000, -0.0002569200000000 ] - [ 0.0014782700000000, -0.0003710300000000, -0.0039932700000000 ] - [ 0.0001575500000000, -0.0000676700000000, -0.0002070400000000 ] - [ 0.0001743600000000, -0.0009437700000000, -0.0000440700000000 ] - [ -0.0000523300000000, -0.0000194500000000, 0.0000973500000000 ] - [ -0.0008682200000000, 0.0008181900000000, -0.0015827400000000 ] - [ 0.0001158700000000, 0.0001185700000000, -0.0002993100000000 ] - [ -0.0010545500000000, -0.0018858100000000, 0.0016781200000000 ] - [ 0.0000649000000000, -0.0000896800000000, 0.0001076900000000 ] - [ 0.0038003700000000, 0.0014020200000000, 0.0007062200000000 ] - [ 0.0001501200000000, 0.0000279000000000, 0.0002342400000000 ] - [ -0.0007021100000000, -0.0011884500000000, -0.0020663100000000 ] - [ 0.0000698700000000, 0.0000456600000000, -0.0000601100000000 ] - [ -0.0005397800000000, 0.0002842900000000, 0.0004955500000000 ] - [ 0.0001613800000000, -0.0000406200000000, -0.0001023200000000 ] - [ 0.0031194900000000, -0.0003753200000000, -0.0014887300000000 ] - [ 0.0000571800000000, 0.0001124100000000, 0.0000908700000000 ] - [ 0.0005786000000000, -0.0007544700000000, 0.0004015200000000 ] - [ 0.0001383700000000, -0.0000335700000000, 0.0000299800000000 ] - [ -0.0012056700000000, -0.0002010500000000, 0.0014708500000000 ] - [ 0.0008244800000000, 0.0004427500000000, -0.0002549700000000 ] - [ 0.0002651300000000, -0.0000056800000000, -0.0002596900000000 ] - [ -0.0000801100000000, -0.0000320600000000, 0.0000046900000000 ] - [ -0.0049747700000000, -0.0024178300000000, -0.0061521400000000 ] - [ 0.0002364400000000, -0.0000277200000000, -0.0000408000000000 ] - [ -0.0005692300000000, 0.0000486900000000, 0.0001068000000000 ] - [ 0.0001526900000000, -0.0001279900000000, 0.0001319700000000 ] - [ 0.0011548100000000, -0.0124925900000000, -0.0054023000000000 ] - [ 0.0001231900000000, 0.0000883300000000, 0.0000945800000000 ] - [ -0.0464483200000000, 0.0151230600000000, 0.1049893000000000 ] - [ 0.0001824300000000, -0.0000896400000000, 0.0000128200000000 ] - [ -0.0002369200000000, -0.0000169100000000, -0.0002462100000000 ] - [ -0.0000180400000000, -0.0001480800000000, -0.0002451800000000 ] - [ -0.0012616600000000, 0.0012039200000000, -0.0010546400000000 ] - [ 0.0001163100000000, -0.0001391000000000, -0.0002860300000000 ] - [ -0.0003327800000000, -0.0000502600000000, 0.0003305100000000 ] - [ 0.0000069600000000, -0.0000882200000000, 0.0000487400000000 ] - [ -0.0039618500000000, 0.0019581300000000, -0.0045346800000000 ] - [ 0.0002256800000000, -0.0000960700000000, -0.0000893500000000 ] - [ 0.0000561200000000, -0.0003001600000000, 0.0003237400000000 ] - [ 0.0001429900000000, 0.0000630800000000, 0.0001963400000000 ] - [ 0.0012588000000000, -0.0006038000000000, 0.0003822800000000 ] - [ -0.0001986700000000, 0.0006213200000000, 0.0003798900000000 ] - [ 0.0006306500000000, 0.0004349700000000, -0.0008277300000000 ] - [ 0.0001959000000000, 0.0001257700000000, -0.0000777700000000 ] - [ -0.0040340000000000, 0.0060502500000000, -0.0031793500000000 ] - [ 0.0001236700000000, 0.0000135500000000, 0.0000264000000000 ] - [ 0.0008453900000000, 0.0011682100000000, -0.0013373200000000 ] - [ 0.0000598100000000, -0.0000229800000000, -0.0000043800000000 ] - [ 0.0003219100000000, 0.0014504800000000, 0.0007582300000000 ] - [ -0.0001551300000000, 0.0001200500000000, 0.0001323400000000 ] - [ -0.0018228400000000, 0.0013649100000000, 0.0005320100000000 ] - [ 0.0001797200000000, 0.0001393400000000, 0.0001004800000000 ] - [ 0.0002807900000000, -0.0005859500000000, -0.0004327000000000 ] - [ 0.0000390100000000, 0.0000222800000000, -0.0000458900000000 ] - [ -0.0007135300000000, -0.0005218100000000, -0.0004349900000000 ] - [ 0.0002286400000000, 0.0000117100000000, -0.0001536400000000 ] - [ -0.0007084500000000, -0.0003568500000000, 0.0002531700000000 ] - [ 0.0007248500000000, -0.0007009700000000, -0.0002851900000000 ] - [ 0.0120613900000000, -0.0010507000000000, -0.0068503500000000 ] - [ -0.0000486000000000, -0.0000889700000000, 0.0000982900000000 ] - [ 0.0289172600000000, -0.0269812200000000, -0.0632912100000000 ] - [ -0.0001667300000000, 0.0000495700000000, -0.0002094400000000 ] - [ 0.0002542200000000, 0.0000805000000000, 0.0003403100000000 ] - [ -0.0002481100000000, 0.0004134700000000, 0.0003933100000000 ] - [ 0.0023188400000000, 0.0020891300000000, 0.0032107900000000 ] - [ -0.0001442900000000, 0.0000097500000000, 0.0001527700000000 ] - [ 0.0000214300000000, 0.0003926400000000, -0.0000663700000000 ] - [ 0.0000573700000000, -0.0000379700000000, -0.0000069100000000 ] - [ 0.0027992300000000, -0.0015108400000000, 0.0000038400000000 ] - [ -0.0003087400000000, -0.0001820700000000, 0.0002877200000000 ] - [ 0.0006899900000000, -0.0000882600000000, -0.0020545100000000 ] - [ -0.0000194700000000, -0.0001099100000000, -0.0001752200000000 ] - [ -0.0021567900000000, -0.0003405300000000, 0.0007495300000000 ] - [ -0.0000469700000000, -0.0000016600000000, -0.0000691800000000 ] - [ 0.0012490600000000, -0.0014458800000000, 0.0022677900000000 ] - [ -0.0001788700000000, 0.0000221100000000, 0.0000410700000000 ] - [ 0.0047780500000000, 0.0079183200000000, -0.0222182300000000 ] - [ -0.0002258100000000, 0.0000269000000000, -0.0000213200000000 ] - [ 0.0003341500000000, 0.0002278900000000, 0.0012836400000000 ] - [ -0.0000311500000000, -0.0000819200000000, 0.0001831900000000 ] - [ -0.0000778100000000, -0.0003463000000000, 0.0008168100000000 ] - [ 0.0000762600000000, -0.0000163400000000, 0.0001829000000000 ] - [ -0.0028511100000000, 0.0024329700000000, -0.0041651600000000 ] - [ -0.0000655900000000, -0.0000437700000000, -0.0002249100000000 ] - [ -0.0001512900000000, -0.0003383400000000, 0.0005826400000000 ] - [ -0.0000534600000000, -0.0000301000000000, 0.0000528100000000 ] - [ 0.0053367900000000, 0.0013852700000000, -0.0003690800000000 ] - [ -0.0002779600000000, 0.0001742100000000, -0.0000619000000000 ] - [ -0.0000909000000000, -0.0004628900000000, -0.0007894200000000 ] - [ -0.0000737400000000, 0.0001298100000000, -0.0002604900000000 ] - [ -0.0001296300000000, 0.0003198300000000, 0.0041268600000000 ] - [ -0.0001182000000000, -0.0000042500000000, 0.0001729900000000 ] - [ 0.0007135500000000, 0.0007554900000000, -0.0013690300000000 ] - [ -0.0001000900000000, -0.0000240700000000, 0.0000440900000000 ] - [ -0.0002378300000000, -0.0003513900000000, 0.0004782500000000 ] - [ 0.0001719100000000, 0.0000535800000000, 0.0001011800000000 ] - [ -0.0013351200000000, -0.0014312000000000, 0.0014231200000000 ] - [ 0.0004321400000000, 0.0000713900000000, 0.0001140100000000 ] - [ 0.0001741900000000, 0.0001028500000000, -0.0009576800000000 ] - [ -0.0000776500000000, 0.0000388200000000, -0.0001090400000000 ] - [ -0.0003212000000000, 0.0006090300000000, 0.0022539500000000 ] - [ -0.0001107700000000, -0.0000693800000000, 0.0000696000000000 ] - [ 0.0003240400000000, 0.0004048800000000, -0.0002590100000000 ] - [ -0.0002261900000000, 0.0000665100000000, -0.0000283600000000 ] - [ -0.0001706200000000, 0.0000894900000000, -0.0009845600000000 ] - [ -0.0016349300000000, -0.0002447800000000, -0.0007115500000000 ] - [ 0.0006604900000000, 0.0016410100000000, 0.0015559000000000 ] - [ -0.0002143500000000, -0.0000414700000000, 0.0000467400000000 ] - [ 0.0007498100000000, -0.0007808300000000, -0.0006659800000000 ] - [ -0.0005915600000000, 0.0000148300000000, 0.0001542400000000 ] - [ -0.0005593300000000, -0.0012441300000000, 0.0006609800000000 ] - [ -0.0000829900000000, 0.0000083000000000, 0.0000007600000000 ] - [ 0.0039352600000000, 0.0026835800000000, -0.0078823900000000 ] - [ -0.0001564000000000, -0.0000396800000000, 0.0000370900000000 ] - [ 0.0002038000000000, -0.0001984300000000, -0.0004759000000000 ] - [ -0.0000523700000000, 0.0000465500000000, -0.0000879700000000 ] - [ -0.0003612400000000, 0.0005203600000000, 0.0008053400000000 ] - [ 0.0004329400000000, -0.0001606000000000, -0.0000378800000000 ] - [ 0.0000924700000000, 0.0004582100000000, 0.0002518900000000 ] - [ -0.0001243000000000, 0.0000538800000000, 0.0000178700000000 ] - [ 0.0038131500000000, -0.0010887300000000, -0.0064973500000000 ] - [ -0.0002376200000000, 0.0000700600000000, -0.0000789400000000 ] - [ -0.0009703700000000, 0.0013671600000000, 0.0004385400000000 ] - [ 0.0000790600000000, -0.0000819100000000, 0.0000136700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0859680300000000, -0.0300055700000000, 0.0560832000000000 ] - [ -0.0009429500000000, 0.0000791200000000, -0.0004692900000000 ] - [ -0.0004773800000000, -0.0004369200000000, -0.0003559100000000 ] - [ -0.0007966600000000, 0.0000212400000000, 0.0005179500000000 ] - [ 0.0020572700000000, -0.0011039800000000, -0.0008574900000000 ] - [ -0.0008430300000000, 0.0000793000000000, 0.0004399000000000 ] - [ -0.0001323100000000, 0.0010188500000000, 0.0007378900000000 ] - [ -0.0000278500000000, -0.0002631900000000, -0.0003325900000000 ] - [ -0.0010295300000000, 0.0007175600000000, -0.0011515200000000 ] - [ -0.0008511700000000, -0.0004572200000000, 0.0006158900000000 ] - [ 0.0028644400000000, 0.0018808600000000, -0.0011680700000000 ] - [ -0.0006901600000000, -0.0000947300000000, 0.0003595900000000 ] - [ -0.0034753900000000, -0.0005943300000000, 0.0029782700000000 ] - [ -0.0013443900000000, 0.0001869700000000, 0.0004587100000000 ] - [ 0.0021612300000000, 0.0002873700000000, -0.0010587800000000 ] - [ -0.0007959600000000, -0.0000631800000000, -0.0003779400000000 ] - [ 0.0009707500000000, -0.0004319300000000, -0.0013817200000000 ] - [ -0.0009156900000000, 0.0002364400000000, 0.0002391100000000 ] - [ 0.0001738500000000, 0.0004338100000000, 0.0010063800000000 ] - [ -0.0012607500000000, -0.0006307500000000, -0.0006438400000000 ] - [ 0.0035135400000000, -0.0032280000000000, 0.0014430300000000 ] - [ -0.0009060300000000, 0.0002788800000000, -0.0002987200000000 ] - [ -0.0016094100000000, 0.0002375100000000, -0.0006326700000000 ] - [ -0.0036596800000000, -0.0014968100000000, 0.0008711000000000 ] - [ -0.0001325900000000, -0.0000091300000000, -0.0000817900000000 ] - [ 0.0000281500000000, 0.0001282400000000, 0.0001502900000000 ] - [ 0.0040604000000000, -0.0000946700000000, 0.0015422500000000 ] - [ -0.0009967300000000, -0.0003100800000000, -0.0002705400000000 ] - [ -0.0012030300000000, -0.0004319100000000, -0.0004173300000000 ] - [ -0.0011063600000000, 0.0006317500000000, -0.0004508500000000 ] - [ 0.0771804400000000, 0.0436995800000000, 0.0381527200000000 ] - [ -0.0008569800000000, -0.0002710000000000, -0.0003292000000000 ] - [ 0.1152959000000000, -0.0555878600000000, -0.0278097000000000 ] - [ -0.0011446800000000, 0.0003618400000000, 0.0001533200000000 ] - [ -0.0011310900000000, -0.0004467500000000, -0.0002368200000000 ] - [ 0.0008554600000000, 0.0005422800000000, 0.0002677300000000 ] - [ 0.0025133400000000, -0.0021702700000000, 0.0023254500000000 ] - [ -0.0011249200000000, 0.0005056100000000, -0.0001611500000000 ] - [ 0.0015964500000000, 0.0003873600000000, -0.0000014400000000 ] - [ -0.0006550800000000, -0.0001023700000000, -0.0000437300000000 ] - [ -0.0013078600000000, 0.0021261100000000, -0.0027611800000000 ] - [ -0.0013452000000000, 0.0006103100000000, 0.0003250000000000 ] - [ 0.0013009100000000, 0.0023550000000000, 0.0006829700000000 ] - [ -0.0009257900000000, -0.0004028000000000, -0.0000338200000000 ] - [ -0.0013392800000000, 0.0003489300000000, -0.0000352400000000 ] - [ -0.0024102100000000, -0.0007707200000000, -0.0021660800000000 ] - [ 0.0016956300000000, 0.0000569500000000, -0.0012751500000000 ] - [ -0.0009313600000000, -0.0002431100000000, 0.0001661300000000 ] - [ 0.0030551500000000, -0.0009495500000000, -0.0011237000000000 ] - [ -0.0007785000000000, 0.0003123900000000, -0.0002811500000000 ] - [ -0.0010399700000000, -0.0011262400000000, 0.0010251000000000 ] - [ -0.0008128500000000, 0.0003637800000000, -0.0003989200000000 ] - [ 0.0021212100000000, -0.0053450400000000, -0.0012122800000000 ] - [ -0.0007931900000000, 0.0003147800000000, 0.0003411400000000 ] - [ 0.0004962400000000, 0.0018662600000000, -0.0011890000000000 ] - [ -0.0009983300000000, -0.0008367700000000, -0.0006598800000000 ] - [ 0.0002205500000000, 0.0005310500000000, 0.0000470100000000 ] - [ -0.0004688100000000, -0.0001290700000000, 0.0000558600000000 ] - [ 0.0003192800000000, -0.0004110800000000, 0.0002614300000000 ] - [ -0.0006636900000000, -0.0001625000000000, 0.0002672200000000 ] - [ -0.0009977500000000, -0.0000773200000000, 0.0001701700000000 ] - [ -0.0023580000000000, 0.0032303300000000, 0.0016949800000000 ] - [ 0.1076719100000000, 0.0445171100000000, -0.0502765300000000 ] - [ -0.0012086500000000, -0.0003243100000000, 0.0002959300000000 ] - [ -0.4462031200000000, -0.0028979700000000, -0.0161874200000000 ] - [ 0.0010685400000000, 0.0000105300000000, 0.0001540900000000 ] - [ 0.0011720800000000, -0.0000200100000000, 0.0002168000000000 ] - [ 0.0011620800000000, -0.0018675000000000, -0.0013018100000000 ] - [ -0.0024959800000000, 0.0004226900000000, -0.0006435200000000 ] - [ 0.0009909900000000, -0.0000525700000000, -0.0001554700000000 ] - [ -0.0003905200000000, -0.0006491900000000, -0.0000249200000000 ] - [ 0.0003195800000000, 0.0000999300000000, 0.0001003400000000 ] - [ 0.0025182100000000, -0.0015167200000000, 0.0002463200000000 ] - [ 0.0018381900000000, 0.0008905200000000, -0.0006031900000000 ] - [ -0.0049664000000000, 0.0016674100000000, 0.0013856200000000 ] - [ 0.0009017500000000, -0.0001169500000000, -0.0001921700000000 ] - [ 0.0018002100000000, -0.0006790900000000, -0.0023556800000000 ] - [ 0.0018092900000000, -0.0006672800000000, 0.0003355300000000 ] - [ -0.0011424600000000, 0.0000252400000000, 0.0008546400000000 ] - [ 0.0008707100000000, -0.0000351100000000, 0.0001554500000000 ] - [ -0.0021006900000000, 0.0036425400000000, -0.0169926100000000 ] - [ 0.0011840300000000, 0.0001336600000000, 0.0000175300000000 ] - [ 0.0005369500000000, 0.0000899000000000, 0.0000650500000000 ] - [ 0.0005851200000000, -0.0000685300000000, -0.0004755100000000 ] - [ -0.0008295600000000, 0.0002345700000000, 0.0000174800000000 ] - [ 0.0006414900000000, 0.0000404300000000, 0.0002263100000000 ] - [ 0.0058568200000000, -0.0031870700000000, -0.0014483800000000 ] - [ 0.0006929700000000, 0.0003531400000000, 0.0001312400000000 ] - [ -0.0003816600000000, -0.0002373600000000, 0.0004638100000000 ] - [ 0.0004794800000000, 0.0002129600000000, -0.0004779400000000 ] - [ -0.0051094700000000, 0.0089602900000000, 0.0045336600000000 ] - [ 0.0006955000000000, -0.0000960400000000, 0.0002087800000000 ] - [ 0.0007198700000000, 0.0007912600000000, -0.0002763500000000 ] - [ 0.0006336800000000, -0.0009765100000000, 0.0002144800000000 ] - [ -0.0085796200000000, -0.0052652200000000, -0.0010304500000000 ] - [ 0.0007114300000000, -0.0001004800000000, -0.0000482500000000 ] - [ -0.0043730700000000, -0.0017804500000000, -0.0012153900000000 ] - [ 0.0005606500000000, 0.0000219700000000, -0.0000048100000000 ] - [ 0.0008028500000000, 0.0001655800000000, 0.0000732600000000 ] - [ -0.0006154500000000, -0.0005095800000000, -0.0000248900000000 ] - [ 0.0063175400000000, 0.0075986700000000, -0.0066274300000000 ] - [ 0.0012544300000000, 0.0000176600000000, 0.0000351300000000 ] - [ -0.0009937600000000, -0.0005286400000000, -0.0003917400000000 ] - [ 0.0010159300000000, 0.0000901700000000, 0.0002272500000000 ] - [ -0.0016621600000000, -0.0004826800000000, -0.0001119200000000 ] - [ 0.0011848200000000, 0.0001966700000000, -0.0002160200000000 ] - [ -0.0002722200000000, -0.0000826200000000, 0.0000580500000000 ] - [ 0.0007550200000000, -0.0000185600000000, -0.0000471300000000 ] - [ 0.0013617300000000, 0.0002699000000000, 0.0000832300000000 ] - [ 0.0385211700000000, 0.0003176700000000, 0.0049173100000000 ] - [ 0.0013194700000000, 0.0058363600000000, 0.0044600700000000 ] - [ 0.0010301100000000, -0.0001399700000000, 0.0000156300000000 ] - [ 0.0016621500000000, 0.0007445200000000, 0.0059212400000000 ] - [ 0.0011503800000000, 0.0001353600000000, -0.0000358000000000 ] - [ -0.0008702500000000, 0.0005867300000000, -0.0001770600000000 ] - [ 0.0008521900000000, -0.0003954500000000, -0.0000317000000000 ] - [ -0.0118534900000000, -0.0059963700000000, 0.0077726100000000 ] - [ 0.0010628200000000, 0.0000446500000000, 0.0001483500000000 ] - [ 0.0008159700000000, -0.0001337800000000, -0.0003648500000000 ] - [ -0.0000086400000000, 0.0002766300000000, 0.0002318000000000 ] - [ 0.0007114300000000, -0.0003346600000000, -0.0001142100000000 ] - [ -0.0001905200000000, 0.0004707300000000, -0.0000696000000000 ] - [ -0.0012730500000000, -0.0001593500000000, -0.0000250200000000 ] - [ 0.0007302200000000, -0.0000392800000000, 0.0000779000000000 ] - [ 0.0357552600000000, 0.0047743000000000, 0.0096783500000000 ] - [ 0.0011854100000000, -0.0000958900000000, 0.0000309800000000 ] - [ -0.0015217300000000, -0.0092024100000000, -0.0050749300000000 ] - [ 0.0009644100000000, -0.0001277300000000, -0.0000438400000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0849041600000000, 0.0290205300000000, -0.0537238100000000 ] - [ 0.0009002800000000, -0.0001069500000000, 0.0004845000000000 ] - [ 0.0004259200000000, 0.0004663800000000, 0.0003375400000000 ] - [ 0.0007574100000000, 0.0000067900000000, -0.0005357500000000 ] - [ -0.0020181900000000, 0.0011324200000000, 0.0008848500000000 ] - [ 0.0008880900000000, -0.0000544200000000, -0.0004276100000000 ] - [ 0.0001717700000000, -0.0010563700000000, -0.0007602800000000 ] - [ 0.0000747200000000, 0.0002352400000000, 0.0003170100000000 ] - [ 0.0010789100000000, -0.0006994700000000, 0.0011450700000000 ] - [ 0.0008949900000000, 0.0004800200000000, -0.0006252600000000 ] - [ -0.0028255300000000, -0.0019065200000000, 0.0011817200000000 ] - [ 0.0007314500000000, 0.0000669700000000, -0.0003431400000000 ] - [ 0.0034679500000000, 0.0005774900000000, -0.0030408500000000 ] - [ 0.0012932800000000, -0.0002108700000000, -0.0004763700000000 ] - [ -0.0021997600000000, -0.0002645500000000, 0.0010744200000000 ] - [ 0.0007559700000000, 0.0000925000000000, 0.0003987600000000 ] - [ -0.0010814400000000, 0.0004319800000000, 0.0013688100000000 ] - [ 0.0007996200000000, -0.0002364400000000, -0.0002594400000000 ] - [ -0.0002986600000000, -0.0004406800000000, -0.0009963600000000 ] - [ 0.0011360400000000, 0.0006233700000000, 0.0006527400000000 ] - [ -0.0033820800000000, 0.0032111500000000, -0.0014527200000000 ] - [ 0.0010241800000000, -0.0002813000000000, 0.0002815700000000 ] - [ 0.0017362000000000, -0.0002537400000000, 0.0006615500000000 ] - [ 0.0037503800000000, 0.0014754200000000, -0.0008355900000000 ] - [ 0.0002505100000000, 0.0000056300000000, 0.0000952400000000 ] - [ 0.0000952700000000, -0.0001315000000000, -0.0001340800000000 ] - [ -0.0039582000000000, 0.0000898600000000, -0.0015736700000000 ] - [ 0.0011195900000000, 0.0003143400000000, 0.0002579600000000 ] - [ 0.0010710700000000, 0.0004323700000000, 0.0004369700000000 ] - [ 0.0009920700000000, -0.0006302500000000, 0.0004686700000000 ] - [ -0.0777836900000000, -0.0451254400000000, -0.0395297100000000 ] - [ 0.0008420000000000, 0.0002705100000000, 0.0003490200000000 ] - [ -0.1190503400000000, 0.0596828800000000, 0.0296837100000000 ] - [ 0.0011778700000000, -0.0004583800000000, -0.0001553400000000 ] - [ 0.0011540100000000, 0.0005357100000000, 0.0002364100000000 ] - [ -0.0008081000000000, -0.0004431000000000, -0.0002636000000000 ] - [ -0.0025290300000000, 0.0022718500000000, -0.0023194200000000 ] - [ 0.0010892500000000, -0.0004075500000000, 0.0001581300000000 ] - [ -0.0016448900000000, -0.0004949800000000, 0.0000103400000000 ] - [ 0.0006251900000000, 0.0000074400000000, 0.0000461100000000 ] - [ 0.0012897200000000, -0.0020509100000000, 0.0028071600000000 ] - [ 0.0013101500000000, -0.0005119600000000, -0.0003207200000000 ] - [ -0.0013259000000000, -0.0024521100000000, -0.0006759200000000 ] - [ 0.0008905400000000, 0.0003063200000000, 0.0000309400000000 ] - [ 0.0013702900000000, -0.0004448800000000, 0.0000337400000000 ] - [ 0.0024300400000000, 0.0006601300000000, 0.0021392800000000 ] - [ -0.0016659500000000, 0.0000354200000000, 0.0012682400000000 ] - [ 0.0009625200000000, 0.0003364300000000, -0.0001669400000000 ] - [ -0.0030727800000000, 0.0009686300000000, 0.0011238400000000 ] - [ 0.0007600400000000, -0.0003083900000000, 0.0002969000000000 ] - [ 0.0010234400000000, 0.0011266600000000, -0.0010460000000000 ] - [ 0.0008092600000000, -0.0003522400000000, 0.0003705600000000 ] - [ -0.0021000400000000, 0.0053283900000000, 0.0012247700000000 ] - [ 0.0008090900000000, -0.0003162200000000, -0.0003224000000000 ] - [ -0.0004842200000000, -0.0018862800000000, 0.0011604300000000 ] - [ 0.0010123300000000, 0.0008320800000000, 0.0006401000000000 ] - [ -0.0002143300000000, -0.0005244800000000, -0.0000687000000000 ] - [ 0.0004871200000000, 0.0001260500000000, -0.0000725000000000 ] - [ -0.0002980500000000, 0.0004178300000000, -0.0002498000000000 ] - [ 0.0006759200000000, 0.0001571000000000, -0.0002449700000000 ] - [ 0.0009820600000000, 0.0001058900000000, -0.0001720000000000 ] - [ 0.0023299800000000, -0.0032017800000000, -0.0016970500000000 ] - [ -0.1049532800000000, -0.0417314900000000, 0.0473129500000000 ] - [ 0.0010916700000000, 0.0003217600000000, -0.0003130200000000 ] - [ 0.4466092300000000, -0.0015720200000000, 0.0162417600000000 ] - [ -0.0010960600000000, -0.0000308700000000, -0.0001964100000000 ] - [ -0.0011835800000000, 0.0000233200000000, -0.0001857400000000 ] - [ -0.0011875100000000, 0.0018744400000000, 0.0013367200000000 ] - [ 0.0025266100000000, -0.0004071600000000, 0.0005985500000000 ] - [ -0.0009662200000000, 0.0000707900000000, 0.0001085300000000 ] - [ 0.0004265800000000, 0.0006333500000000, 0.0000788000000000 ] - [ -0.0002981200000000, -0.0001175200000000, -0.0000559300000000 ] - [ -0.0025043400000000, 0.0015639400000000, -0.0002026300000000 ] - [ -0.0018042300000000, -0.0008661900000000, 0.0006363100000000 ] - [ 0.0049798300000000, -0.0016738800000000, -0.0014336600000000 ] - [ -0.0008745400000000, 0.0000991300000000, 0.0001490100000000 ] - [ -0.0018371900000000, 0.0006741800000000, 0.0024245200000000 ] - [ -0.0018260400000000, 0.0006355600000000, -0.0002786800000000 ] - [ 0.0011195600000000, -0.0000163300000000, -0.0008893600000000 ] - [ -0.0008988000000000, 0.0000516600000000, -0.0001990200000000 ] - [ 0.0019900100000000, -0.0035809600000000, 0.0172237900000000 ] - [ -0.0012712300000000, -0.0000440300000000, 0.0000059700000000 ] - [ -0.0005552000000000, -0.0001295400000000, -0.0002525000000000 ] - [ -0.0006121300000000, 0.0000348600000000, 0.0002888100000000 ] - [ 0.0008434200000000, -0.0002629400000000, 0.0001701800000000 ] - [ -0.0006206100000000, -0.0000664600000000, -0.0000396400000000 ] - [ -0.0058728200000000, 0.0032615500000000, 0.0012799600000000 ] - [ -0.0006740200000000, -0.0003196200000000, -0.0003126100000000 ] - [ 0.0004081900000000, 0.0002140400000000, -0.0006489300000000 ] - [ -0.0004602600000000, -0.0002384600000000, 0.0002900200000000 ] - [ 0.0051458300000000, -0.0088482000000000, -0.0042896500000000 ] - [ -0.0006750600000000, 0.0001256100000000, -0.0000255500000000 ] - [ -0.0007348700000000, -0.0007648500000000, 0.0000883000000000 ] - [ -0.0006596600000000, 0.0009997200000000, -0.0004015400000000 ] - [ 0.0085137800000000, 0.0052218700000000, 0.0011999700000000 ] - [ -0.0007315700000000, 0.0000671600000000, 0.0002343400000000 ] - [ 0.0043317700000000, 0.0017841600000000, 0.0013889400000000 ] - [ -0.0005820000000000, 0.0000059300000000, 0.0001909600000000 ] - [ -0.0008941000000000, -0.0002573100000000, -0.0000956400000000 ] - [ 0.0005151400000000, 0.0004180600000000, 0.0000018300000000 ] - [ -0.0062125200000000, -0.0076450700000000, 0.0066161200000000 ] - [ -0.0011699100000000, -0.0001101300000000, -0.0000096600000000 ] - [ 0.0010954000000000, 0.0006218000000000, 0.0003675200000000 ] - [ -0.0009257200000000, 0.0000045500000000, -0.0002506500000000 ] - [ 0.0017671100000000, 0.0003868300000000, 0.0000817400000000 ] - [ -0.0010949300000000, -0.0002855300000000, 0.0001886200000000 ] - [ 0.0003545000000000, 0.0001737400000000, -0.0000357400000000 ] - [ -0.0006653400000000, 0.0001097700000000, 0.0000704000000000 ] - [ -0.0014569200000000, -0.0001795000000000, -0.0001082800000000 ] - [ -0.0378661000000000, -0.0002237900000000, -0.0048653300000000 ] - [ -0.0014160100000000, -0.0059418300000000, -0.0044415700000000 ] - [ -0.0011204400000000, 0.0000479200000000, 0.0000073300000000 ] - [ -0.0016168300000000, -0.0006661800000000, -0.0057786200000000 ] - [ -0.0011051700000000, -0.0000544100000000, 0.0001223500000000 ] - [ 0.0009268100000000, -0.0006698600000000, 0.0000939000000000 ] - [ -0.0008040000000000, 0.0003086200000000, -0.0000534600000000 ] - [ 0.0118114500000000, 0.0059894200000000, -0.0077401200000000 ] - [ -0.0011058500000000, -0.0001285200000000, -0.0000590300000000 ] - [ -0.0008647300000000, 0.0002249500000000, 0.0002786300000000 ] - [ -0.0000451400000000, -0.0001887600000000, -0.0003161200000000 ] - [ -0.0007574200000000, 0.0002510700000000, 0.0000260400000000 ] - [ 0.0001351400000000, -0.0005511100000000, -0.0000157700000000 ] - [ 0.0012317100000000, 0.0002417700000000, 0.0001078400000000 ] - [ -0.0007781100000000, 0.0001260800000000, 0.0000092700000000 ] - [ -0.0363653100000000, -0.0048249700000000, -0.0099916500000000 ] - [ -0.0011352600000000, 0.0001747700000000, -0.0001175400000000 ] - [ 0.0015718900000000, 0.0090327800000000, 0.0051163200000000 ] - [ -0.0009176700000000, 0.0000423600000000, 0.0001306800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0313643900000000, 0.0752245600000000, -0.0449981500000000 ] - [ -0.0000075000000000, 0.0000480100000000, 0.0000399800000000 ] - [ -0.0018439300000000, -0.0002134900000000, -0.0004069500000000 ] - [ 0.0000974100000000, 0.0001639900000000, -0.0001112600000000 ] - [ 0.0002498100000000, -0.0010788800000000, 0.0019509100000000 ] - [ -0.0000029800000000, -0.0000690100000000, 0.0000068100000000 ] - [ -0.0000174200000000, -0.0013785300000000, -0.0007034300000000 ] - [ 0.0000091500000000, -0.0002116600000000, -0.0001573200000000 ] - [ 0.0005504500000000, -0.0005487100000000, 0.0004937700000000 ] - [ -0.0005388400000000, -0.0002769100000000, 0.0003898900000000 ] - [ -0.0007679500000000, -0.0024824100000000, 0.0004960800000000 ] - [ -0.0000530800000000, -0.0001122300000000, 0.0001093200000000 ] - [ 0.0015097900000000, 0.0018072700000000, 0.0007214300000000 ] - [ -0.0000446200000000, -0.0000355600000000, -0.0005783400000000 ] - [ 0.0015275600000000, -0.0011670800000000, -0.0038694700000000 ] - [ -0.0001580400000000, 0.0001046600000000, -0.0000765500000000 ] - [ 0.0012236700000000, -0.0016449400000000, -0.0006855700000000 ] - [ -0.0000823100000000, -0.0000361000000000, -0.0000930800000000 ] - [ 0.0005503300000000, 0.0002408100000000, -0.0003093000000000 ] - [ 0.0002384800000000, 0.0002824700000000, 0.0005414400000000 ] - [ 0.0026471400000000, -0.0044434900000000, 0.0015664400000000 ] - [ -0.0000364100000000, -0.0000534300000000, 0.0000186500000000 ] - [ 0.0003983200000000, 0.0014581500000000, 0.0004489400000000 ] - [ -0.0019786300000000, -0.0000158300000000, -0.0002212100000000 ] - [ 0.0001244200000000, -0.0002655700000000, -0.0003046900000000 ] - [ 0.0003835900000000, -0.0003449200000000, -0.0001583800000000 ] - [ -0.0011505200000000, 0.0013505700000000, -0.0015763400000000 ] - [ 0.0001059700000000, 0.0000252200000000, 0.0000364700000000 ] - [ -0.0025627300000000, -0.0009868200000000, -0.0004400800000000 ] - [ -0.0000286400000000, 0.0000094700000000, 0.0000520400000000 ] - [ 0.0431473900000000, 0.1268623100000000, 0.0603547600000000 ] - [ -0.0000605400000000, 0.0000994700000000, 0.0000174700000000 ] - [ -0.0592259300000000, 0.1074433800000000, 0.0275507400000000 ] - [ -0.0000528200000000, 0.0000422200000000, -0.0000509900000000 ] - [ -0.0011007500000000, -0.0007610200000000, -0.0004219800000000 ] - [ 0.0010416400000000, -0.0003216600000000, -0.0000778700000000 ] - [ 0.0003774300000000, 0.0010005700000000, 0.0020906800000000 ] - [ 0.0001210400000000, 0.0000025000000000, 0.0000098000000000 ] - [ -0.0010405600000000, -0.0012588400000000, 0.0003983100000000 ] - [ 0.0000044500000000, -0.0001009200000000, -0.0000350300000000 ] - [ 0.0011757400000000, 0.0024573900000000, 0.0015210700000000 ] - [ -0.0004166500000000, 0.0002928500000000, 0.0001811100000000 ] - [ -0.0001904100000000, -0.0020639400000000, 0.0000838200000000 ] - [ -0.0001545900000000, -0.0001801200000000, 0.0001097900000000 ] - [ 0.0002716600000000, 0.0002300000000000, -0.0000022700000000 ] - [ 0.0008870700000000, 0.0012773400000000, -0.0003453300000000 ] - [ -0.0002771100000000, -0.0018671200000000, -0.0014454900000000 ] - [ -0.0000294800000000, -0.0000221300000000, 0.0000262600000000 ] - [ -0.0021796200000000, 0.0011249700000000, 0.0010414700000000 ] - [ -0.0000036100000000, 0.0001190900000000, -0.0000737700000000 ] - [ 0.0002778800000000, 0.0007616400000000, -0.0008329200000000 ] - [ 0.0012090800000000, 0.0003960100000000, -0.0000648300000000 ] - [ 0.0011116500000000, -0.0043936300000000, -0.0016464400000000 ] - [ -0.0000308000000000, -0.0001912000000000, -0.0000334200000000 ] - [ 0.0021095300000000, -0.0015477100000000, 0.0017332000000000 ] - [ -0.0002836100000000, -0.0004529600000000, -0.0003581400000000 ] - [ 0.0002375300000000, -0.0009004200000000, 0.0000543600000000 ] - [ 0.0000554000000000, -0.0002164300000000, 0.0001817500000000 ] - [ -0.0007410600000000, -0.0014296200000000, -0.0002602800000000 ] - [ 0.0000775000000000, -0.0000637400000000, 0.0000134200000000 ] - [ -0.0005994300000000, 0.0009082000000000, 0.0007002100000000 ] - [ 0.0003949300000000, 0.0015755100000000, -0.0001924500000000 ] - [ 0.0431020800000000, 0.0855122900000000, -0.0383786000000000 ] - [ -0.0000461100000000, 0.0000829500000000, -0.0000427100000000 ] - [ 0.0014066100000000, -0.4371228800000000, -0.0044077100000000 ] - [ 0.0000096200000000, -0.0000454800000000, -0.0000224100000000 ] - [ 0.0018652600000000, -0.0005733300000000, -0.0000853600000000 ] - [ 0.0000183100000000, -0.0005669800000000, -0.0004102300000000 ] - [ 0.0004191300000000, 0.0004498400000000, -0.0006126800000000 ] - [ -0.0000558800000000, 0.0000353600000000, -0.0000543200000000 ] - [ 0.0006472000000000, 0.0008666000000000, 0.0002428100000000 ] - [ -0.0001006700000000, 0.0002053000000000, 0.0001504900000000 ] - [ -0.0015449900000000, 0.0005772100000000, -0.0010074000000000 ] - [ 0.0008878700000000, 0.0007542300000000, -0.0005720200000000 ] - [ -0.0016638800000000, 0.0035007400000000, -0.0006243900000000 ] - [ 0.0001137500000000, 0.0000875100000000, -0.0000595400000000 ] - [ -0.0006640700000000, -0.0001598400000000, 0.0006255800000000 ] - [ -0.0006831500000000, -0.0001650800000000, 0.0000288400000000 ] - [ -0.0000255300000000, 0.0019821900000000, 0.0020487600000000 ] - [ 0.0000377000000000, 0.0000237900000000, 0.0000598900000000 ] - [ 0.0041857300000000, -0.0084798600000000, 0.0018465700000000 ] - [ -0.0001202700000000, -0.0000159500000000, 0.0000326700000000 ] - [ 0.0001746000000000, -0.0008687800000000, 0.0003899800000000 ] - [ 0.0007314400000000, -0.0005688400000000, -0.0009191700000000 ] - [ -0.0003076800000000, 0.0015674500000000, 0.0001488800000000 ] - [ 0.0002011600000000, 0.0001944000000000, 0.0001673300000000 ] - [ -0.0054228600000000, 0.0037910900000000, 0.0012683400000000 ] - [ 0.0000864900000000, -0.0000122500000000, 0.0002873400000000 ] - [ 0.0003438700000000, 0.0010774800000000, 0.0000655300000000 ] - [ 0.0000125800000000, 0.0003232100000000, -0.0001821300000000 ] - [ 0.0084259200000000, 0.0101617200000000, 0.0134258400000000 ] - [ -0.0000636000000000, 0.0000913600000000, 0.0000291800000000 ] - [ 0.0007956500000000, 0.0000599300000000, -0.0009064100000000 ] - [ -0.0005426800000000, 0.0001897500000000, 0.0000226500000000 ] - [ -0.0051710000000000, -0.0114516600000000, 0.0028666000000000 ] - [ 0.0000724500000000, -0.0001571600000000, 0.0000723600000000 ] - [ 0.0003878300000000, 0.0134045700000000, -0.0074584500000000 ] - [ -0.0000088300000000, -0.0000174300000000, 0.0001012900000000 ] - [ 0.0001692000000000, -0.0002608500000000, 0.0005341600000000 ] - [ -0.0010685900000000, 0.0001643400000000, -0.0001666700000000 ] - [ 0.0050273600000000, 0.0061183700000000, -0.0047979300000000 ] - [ -0.0001015800000000, -0.0000080200000000, 0.0001238400000000 ] - [ 0.0000930300000000, 0.0022336900000000, -0.0002367400000000 ] - [ 0.0001043700000000, 0.0001800000000000, 0.0000790400000000 ] - [ -0.0003048600000000, 0.0003378500000000, 0.0001376700000000 ] - [ 0.0000983200000000, -0.0000562700000000, -0.0002517000000000 ] - [ -0.0002527000000000, 0.0009685400000000, -0.0000106700000000 ] - [ -0.0000042800000000, 0.0001283800000000, 0.0000004800000000 ] - [ 0.0001466300000000, -0.0002908400000000, -0.0004454300000000 ] - [ 0.0011905900000000, -0.0058981700000000, 0.0049426300000000 ] - [ 0.0047798300000000, 0.0110329900000000, 0.0071988100000000 ] - [ -0.0000313700000000, -0.0000579600000000, -0.0000115100000000 ] - [ -0.0019322100000000, -0.0019521100000000, -0.0040412100000000 ] - [ -0.0001609500000000, -0.0000319100000000, 0.0000805600000000 ] - [ 0.0007290600000000, -0.0005113700000000, 0.0005833400000000 ] - [ -0.0001208400000000, 0.0000245200000000, -0.0000333000000000 ] - [ -0.0064665200000000, 0.0288545400000000, -0.0162703400000000 ] - [ 0.0001683200000000, -0.0000021900000000, 0.0001112100000000 ] - [ -0.0001069600000000, 0.0007140100000000, -0.0003494000000000 ] - [ -0.0000436100000000, 0.0004738000000000, 0.0000492100000000 ] - [ -0.0002882600000000, 0.0001480000000000, -0.0000192400000000 ] - [ 0.0005869000000000, -0.0001666600000000, -0.0004458400000000 ] - [ -0.0000705000000000, 0.0014746200000000, 0.0005379900000000 ] - [ -0.0000335800000000, 0.0000980900000000, 0.0000352700000000 ] - [ 0.0057065100000000, -0.0109397000000000, -0.0031851400000000 ] - [ 0.0000665400000000, -0.0002485100000000, 0.0001223000000000 ] - [ -0.0109298200000000, 0.0086672100000000, 0.0052686100000000 ] - [ 0.0004548800000000, -0.0000994300000000, -0.0000864500000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0321053800000000, -0.0759723100000000, 0.0464595900000000 ] - [ -0.0000208100000000, -0.0000915100000000, 0.0000014500000000 ] - [ 0.0018311900000000, 0.0002652800000000, 0.0003487000000000 ] - [ -0.0001225800000000, -0.0001222800000000, 0.0000685000000000 ] - [ -0.0002214600000000, 0.0011237800000000, -0.0018936200000000 ] - [ 0.0000284400000000, 0.0001157300000000, 0.0000394400000000 ] - [ 0.0000415400000000, 0.0013341000000000, 0.0006553300000000 ] - [ 0.0000170200000000, 0.0001690300000000, 0.0001098100000000 ] - [ -0.0005176400000000, 0.0005883400000000, -0.0005278000000000 ] - [ 0.0005630700000000, 0.0003232700000000, -0.0004364100000000 ] - [ 0.0007940900000000, 0.0024318700000000, -0.0004720400000000 ] - [ 0.0000808700000000, 0.0000689700000000, -0.0000667500000000 ] - [ -0.0015273900000000, -0.0018415900000000, -0.0007831600000000 ] - [ 0.0000171100000000, -0.0000001900000000, 0.0005476400000000 ] - [ -0.0015609900000000, 0.0012022300000000, 0.0039228100000000 ] - [ 0.0001460400000000, -0.0000480100000000, 0.0001406300000000 ] - [ -0.0013300300000000, 0.0016342700000000, 0.0006520400000000 ] - [ -0.0000092900000000, 0.0000206500000000, 0.0000519700000000 ] - [ -0.0006667700000000, -0.0002321700000000, 0.0003370400000000 ] - [ -0.0003478200000000, -0.0002788500000000, -0.0005206600000000 ] - [ -0.0025399200000000, 0.0044684500000000, -0.0015881700000000 ] - [ 0.0001434100000000, 0.0000589800000000, -0.0000468000000000 ] - [ -0.0002875500000000, -0.0014641700000000, -0.0004277600000000 ] - [ 0.0020814500000000, 0.0000084300000000, 0.0002496700000000 ] - [ -0.0000206900000000, 0.0002739200000000, 0.0003328800000000 ] - [ -0.0002784600000000, 0.0003540400000000, 0.0001876000000000 ] - [ 0.0012675000000000, -0.0013361100000000, 0.0015505900000000 ] - [ -0.0000012700000000, -0.0000355100000000, -0.0000666000000000 ] - [ 0.0024729600000000, 0.0009717800000000, 0.0004759400000000 ] - [ -0.0000763500000000, -0.0000184400000000, -0.0000255600000000 ] - [ -0.0461725300000000, -0.1315270900000000, -0.0645962500000000 ] - [ 0.0000263200000000, -0.0001437100000000, -0.0000323800000000 ] - [ 0.0555636900000000, -0.1045278300000000, -0.0260234000000000 ] - [ 0.0000614700000000, -0.0001070200000000, 0.0000662500000000 ] - [ 0.0010903800000000, 0.0008112500000000, 0.0003979300000000 ] - [ -0.0010454300000000, 0.0003886900000000, 0.0000686800000000 ] - [ -0.0003978000000000, -0.0009037600000000, -0.0020784500000000 ] - [ -0.0001221100000000, 0.0000599500000000, 0.0000052200000000 ] - [ 0.0010314500000000, 0.0011879600000000, -0.0004092200000000 ] - [ -0.0000115400000000, 0.0000291900000000, 0.0000237400000000 ] - [ -0.0011620600000000, -0.0023948200000000, -0.0015157200000000 ] - [ 0.0004174700000000, -0.0002308000000000, -0.0001974100000000 ] - [ 0.0001553300000000, 0.0019714600000000, -0.0000802600000000 ] - [ 0.0001527400000000, 0.0001185600000000, -0.0000932200000000 ] - [ -0.0002648000000000, -0.0002969300000000, -0.0000123100000000 ] - [ -0.0008870100000000, -0.0013439600000000, 0.0003310900000000 ] - [ 0.0002658200000000, 0.0019213800000000, 0.0014789200000000 ] - [ 0.0000246000000000, 0.0000740500000000, -0.0000034800000000 ] - [ 0.0021347800000000, -0.0010808300000000, -0.0010462400000000 ] - [ -0.0000422600000000, -0.0000600600000000, 0.0000434900000000 ] - [ -0.0003124500000000, -0.0008006600000000, 0.0008425200000000 ] - [ -0.0012258700000000, -0.0004182500000000, 0.0000666600000000 ] - [ -0.0010911000000000, 0.0043289800000000, 0.0016343000000000 ] - [ 0.0000706500000000, 0.0001449500000000, 0.0000147000000000 ] - [ -0.0020372600000000, 0.0015965200000000, -0.0017005700000000 ] - [ 0.0003225800000000, 0.0005013800000000, 0.0003780500000000 ] - [ -0.0002026700000000, 0.0008575700000000, -0.0000386400000000 ] - [ -0.0000161800000000, 0.0001760500000000, -0.0001673300000000 ] - [ 0.0007737400000000, 0.0014668100000000, 0.0002362000000000 ] - [ -0.0000381400000000, 0.0001133600000000, -0.0000357100000000 ] - [ 0.0005556700000000, -0.0008461800000000, -0.0006723600000000 ] - [ -0.0004297600000000, -0.0015430900000000, 0.0001973000000000 ] - [ -0.0415099400000000, -0.0843060300000000, 0.0364005200000000 ] - [ -0.0000607800000000, -0.0000784200000000, 0.0000167700000000 ] - [ 0.0027563100000000, 0.4378824500000000, 0.0077125600000000 ] - [ -0.0000281700000000, 0.0000412700000000, -0.0000237200000000 ] - [ -0.0018720000000000, 0.0005789700000000, 0.0001268900000000 ] - [ -0.0000251000000000, 0.0005843800000000, 0.0004599000000000 ] - [ -0.0003958100000000, -0.0004650000000000, 0.0005609800000000 ] - [ 0.0000669200000000, -0.0000291200000000, 0.0000109300000000 ] - [ -0.0006351100000000, -0.0008715500000000, -0.0001981900000000 ] - [ 0.0001148500000000, -0.0002116700000000, -0.0001017600000000 ] - [ 0.0015357000000000, -0.0005766300000000, 0.0010464100000000 ] - [ -0.0008701000000000, -0.0007479300000000, 0.0006123900000000 ] - [ 0.0016822100000000, -0.0034929800000000, 0.0005969200000000 ] - [ -0.0001062200000000, -0.0000915600000000, 0.0000162100000000 ] - [ 0.0006400700000000, 0.0001539300000000, -0.0005641600000000 ] - [ 0.0006704200000000, 0.0001460000000000, 0.0000241700000000 ] - [ 0.0000170300000000, -0.0019623600000000, -0.0020892400000000 ] - [ -0.0000473900000000, -0.0000187900000000, -0.0001027500000000 ] - [ -0.0042680300000000, 0.0085092100000000, -0.0017783300000000 ] - [ 0.0000407700000000, 0.0000996400000000, -0.0000002100000000 ] - [ -0.0001939500000000, 0.0008215600000000, -0.0005749400000000 ] - [ -0.0007553500000000, 0.0005296700000000, 0.0007410000000000 ] - [ 0.0003287100000000, -0.0015993000000000, 0.0000287400000000 ] - [ -0.0001828600000000, -0.0002260500000000, 0.0000221400000000 ] - [ 0.0053913900000000, -0.0037393300000000, -0.0014450000000000 ] - [ -0.0000677600000000, 0.0000515700000000, -0.0004707400000000 ] - [ -0.0003290200000000, -0.0011125000000000, -0.0002516000000000 ] - [ 0.0000116000000000, -0.0003573800000000, -0.0000069500000000 ] - [ -0.0082879000000000, -0.0099676300000000, -0.0130358700000000 ] - [ 0.0000808900000000, -0.0000519000000000, 0.0001485300000000 ] - [ -0.0008146500000000, -0.0000204300000000, 0.0007167200000000 ] - [ 0.0005138400000000, -0.0001467300000000, -0.0002103200000000 ] - [ 0.0051472900000000, 0.0114330100000000, -0.0027435300000000 ] - [ -0.0000932300000000, 0.0001114300000000, 0.0001132100000000 ] - [ -0.0003988600000000, -0.0135120400000000, 0.0078131400000000 ] - [ -0.0000132900000000, 0.0000572100000000, 0.0000867800000000 ] - [ -0.0002620700000000, 0.0001689600000000, -0.0005590800000000 ] - [ 0.0009775900000000, -0.0002565700000000, 0.0001395200000000 ] - [ -0.0049161100000000, -0.0061741300000000, 0.0047916900000000 ] - [ 0.0001836000000000, -0.0000811300000000, -0.0000864500000000 ] - [ -0.0000148600000000, -0.0021378700000000, 0.0002030700000000 ] - [ -0.0000164900000000, -0.0000839800000000, -0.0001101900000000 ] - [ 0.0003992100000000, -0.0004321600000000, -0.0001688200000000 ] - [ -0.0000157400000000, -0.0000272500000000, 0.0002169200000000 ] - [ 0.0003407200000000, -0.0008752500000000, 0.0000423500000000 ] - [ 0.0000830000000000, -0.0000355600000000, 0.0000281400000000 ] - [ -0.0002297000000000, 0.0003809100000000, 0.0004093200000000 ] - [ -0.0012785900000000, 0.0059540200000000, -0.0049750400000000 ] - [ -0.0048694200000000, -0.0111475200000000, -0.0072054100000000 ] - [ -0.0000545900000000, -0.0000344300000000, 0.0000361400000000 ] - [ 0.0019555200000000, 0.0020027600000000, 0.0041382600000000 ] - [ 0.0001957300000000, 0.0000981900000000, 0.0000006800000000 ] - [ -0.0006822300000000, 0.0004417000000000, -0.0006621900000000 ] - [ 0.0001723200000000, -0.0000993100000000, -0.0000476300000000 ] - [ 0.0062471600000000, -0.0284396800000000, 0.0160031600000000 ] - [ -0.0002037000000000, -0.0000700200000000, -0.0000226000000000 ] - [ 0.0000549000000000, -0.0006341300000000, 0.0002641500000000 ] - [ 0.0000092700000000, -0.0003969800000000, -0.0001362700000000 ] - [ 0.0002480600000000, -0.0002215600000000, -0.0000672100000000 ] - [ -0.0006275200000000, 0.0000952600000000, 0.0003675800000000 ] - [ 0.0000340300000000, -0.0013966200000000, -0.0004530500000000 ] - [ -0.0000109600000000, -0.0000178800000000, 0.0000535600000000 ] - [ -0.0056986100000000, 0.0110397100000000, 0.0031078900000000 ] - [ -0.0000245500000000, 0.0003201200000000, -0.0002058600000000 ] - [ 0.0111259300000000, -0.0088741900000000, -0.0052859700000000 ] - [ -0.0004131600000000, 0.0000245300000000, 0.0001672800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0578119100000000, -0.0438389600000000, 0.1357763300000000 ] - [ -0.0001131000000000, -0.0000027800000000, 0.0000972500000000 ] - [ -0.0011170300000000, -0.0002806700000000, -0.0006762000000000 ] - [ -0.0000539000000000, 0.0002648300000000, -0.0003218600000000 ] - [ 0.0002214100000000, 0.0007777100000000, -0.0025831000000000 ] - [ -0.0000461700000000, -0.0000542700000000, -0.0001052000000000 ] - [ 0.0001831000000000, -0.0004481100000000, 0.0002061000000000 ] - [ 0.0000496900000000, -0.0000203200000000, 0.0001837400000000 ] - [ -0.0003188300000000, 0.0003592900000000, -0.0008490000000000 ] - [ 0.0006854000000000, 0.0002109600000000, -0.0005975600000000 ] - [ -0.0010638100000000, -0.0016810100000000, 0.0023963100000000 ] - [ -0.0001064600000000, -0.0000863000000000, 0.0001957500000000 ] - [ 0.0017713500000000, 0.0012966700000000, 0.0006913100000000 ] - [ -0.0006018700000000, 0.0003132800000000, 0.0013270900000000 ] - [ 0.0005127600000000, -0.0026323100000000, -0.0042802800000000 ] - [ -0.0002244600000000, 0.0000013300000000, -0.0002073300000000 ] - [ 0.0002609700000000, 0.0005751800000000, -0.0016665600000000 ] - [ -0.0001717800000000, 0.0000359200000000, -0.0000112600000000 ] - [ 0.0010412200000000, -0.0001209800000000, -0.0009382800000000 ] - [ -0.0011882000000000, -0.0007153400000000, -0.0010772700000000 ] - [ 0.0024648700000000, -0.0042340600000000, 0.0015234000000000 ] - [ -0.0000784500000000, 0.0000329500000000, -0.0000246200000000 ] - [ -0.0005145300000000, 0.0004215000000000, 0.0006527200000000 ] - [ 0.0017307300000000, -0.0005816200000000, 0.0008914300000000 ] - [ 0.0002659700000000, -0.0000723400000000, -0.0002816600000000 ] - [ -0.0001871100000000, 0.0002555900000000, 0.0000066000000000 ] - [ -0.0005009300000000, -0.0027861200000000, -0.0035965700000000 ] - [ -0.0001707100000000, -0.0001473200000000, -0.0001343800000000 ] - [ -0.0019097300000000, -0.0005723600000000, -0.0004746800000000 ] - [ -0.0000449200000000, -0.0000235900000000, 0.0002367700000000 ] - [ 0.0370896200000000, 0.0575376700000000, 0.1011820900000000 ] - [ -0.0001012700000000, 0.0000082200000000, 0.0000270300000000 ] - [ -0.0276148800000000, 0.0293758400000000, 0.0634698400000000 ] - [ -0.0002154200000000, -0.0000198700000000, 0.0001881300000000 ] - [ -0.0008418200000000, -0.0004310200000000, -0.0003738500000000 ] - [ 0.0005279400000000, 0.0000912300000000, -0.0003229300000000 ] - [ -0.0006762600000000, 0.0000761300000000, -0.0032399300000000 ] - [ -0.0001747600000000, 0.0000628100000000, -0.0001765000000000 ] - [ 0.0012527800000000, 0.0003882000000000, 0.0000958200000000 ] - [ -0.0001774300000000, 0.0000615300000000, 0.0000303400000000 ] - [ -0.0018421000000000, 0.0028666800000000, 0.0000149900000000 ] - [ 0.0002141100000000, -0.0002095400000000, -0.0002662000000000 ] - [ 0.0012877200000000, 0.0034088500000000, 0.0020361500000000 ] - [ -0.0001573900000000, -0.0001057400000000, 0.0001540600000000 ] - [ 0.0002778600000000, -0.0000723000000000, 0.0000946400000000 ] - [ -0.0039891900000000, -0.0009090000000000, -0.0007151700000000 ] - [ 0.0016676500000000, 0.0006932800000000, -0.0023001600000000 ] - [ -0.0000974500000000, 0.0000762000000000, -0.0000639800000000 ] - [ 0.0006504600000000, 0.0036673200000000, -0.0057044700000000 ] - [ -0.0002736800000000, 0.0002281100000000, -0.0001472800000000 ] - [ 0.0002590600000000, 0.0005014200000000, -0.0006916800000000 ] - [ -0.0015253000000000, -0.0000352700000000, -0.0011003300000000 ] - [ -0.0003562400000000, 0.0036054400000000, 0.0012588900000000 ] - [ -0.0002370600000000, 0.0000664700000000, 0.0001263400000000 ] - [ -0.0001745300000000, 0.0001938800000000, 0.0015027500000000 ] - [ 0.0001481000000000, 0.0002186000000000, 0.0002605500000000 ] - [ 0.0000186600000000, 0.0001511300000000, -0.0003538000000000 ] - [ -0.0000946800000000, -0.0000545300000000, -0.0001284500000000 ] - [ 0.0003705100000000, 0.0001265100000000, -0.0008857700000000 ] - [ -0.0000190500000000, -0.0000312900000000, -0.0000055500000000 ] - [ -0.0005365100000000, 0.0003529400000000, 0.0005028000000000 ] - [ 0.0005680600000000, -0.0003120900000000, 0.0011803200000000 ] - [ -0.0474294400000000, -0.0372422200000000, 0.0953139200000000 ] - [ -0.0002838500000000, -0.0001213200000000, 0.0001189000000000 ] - [ -0.0184805700000000, -0.0041984700000000, -0.4556311500000000 ] - [ 0.0001619000000000, -0.0000060500000000, -0.0001136400000000 ] - [ 0.0013025000000000, -0.0004280600000000, 0.0001418400000000 ] - [ -0.0002105900000000, -0.0000954900000000, 0.0001414200000000 ] - [ 0.0006321200000000, 0.0006035000000000, 0.0030187300000000 ] - [ 0.0001435800000000, 0.0000384200000000, 0.0000963600000000 ] - [ -0.0000427300000000, -0.0002262200000000, 0.0002951000000000 ] - [ 0.0000919600000000, -0.0001323000000000, -0.0001242700000000 ] - [ 0.0002223600000000, -0.0010039500000000, -0.0002583800000000 ] - [ -0.0006067300000000, -0.0005887900000000, 0.0006617400000000 ] - [ -0.0014037500000000, -0.0006180500000000, -0.0053320400000000 ] - [ 0.0001860400000000, -0.0000453300000000, -0.0001702300000000 ] - [ -0.0003231600000000, -0.0000132500000000, 0.0006103700000000 ] - [ 0.0023842800000000, -0.0006010500000000, 0.0006230900000000 ] - [ 0.0008610500000000, -0.0020724400000000, 0.0038897000000000 ] - [ 0.0001636600000000, -0.0000699600000000, 0.0001602000000000 ] - [ -0.0185940400000000, -0.0012238300000000, 0.0259244000000000 ] - [ 0.0004896100000000, 0.0000680700000000, -0.0000720300000000 ] - [ 0.0003968900000000, -0.0001881000000000, 0.0007216500000000 ] - [ -0.0004351200000000, 0.0003187600000000, 0.0011753900000000 ] - [ 0.0000557000000000, -0.0002834200000000, 0.0008835800000000 ] - [ 0.0002366600000000, 0.0000583600000000, 0.0002207700000000 ] - [ -0.0027959900000000, 0.0020970700000000, 0.0003583600000000 ] - [ 0.0001286200000000, 0.0003358900000000, -0.0007601900000000 ] - [ -0.0001813800000000, 0.0001265700000000, 0.0004988400000000 ] - [ 0.0000107000000000, -0.0001671700000000, 0.0001029800000000 ] - [ 0.0045309900000000, 0.0134331700000000, 0.0035063900000000 ] - [ 0.0000161600000000, 0.0000810300000000, 0.0000042600000000 ] - [ 0.0005708000000000, 0.0000404000000000, -0.0009191100000000 ] - [ 0.0014205400000000, -0.0010025900000000, -0.0006387600000000 ] - [ -0.0003460500000000, 0.0003251400000000, 0.0356499800000000 ] - [ 0.0000448100000000, -0.0000070300000000, 0.0001627200000000 ] - [ -0.0047044700000000, -0.0101809800000000, -0.0000373200000000 ] - [ 0.0001145500000000, -0.0000394600000000, 0.0000004000000000 ] - [ 0.0001048800000000, -0.0002046600000000, 0.0004954100000000 ] - [ 0.0000009300000000, -0.0005447500000000, 0.0008005800000000 ] - [ -0.0057102000000000, -0.0059441700000000, 0.0056140300000000 ] - [ 0.0004514200000000, 0.0000375100000000, 0.0001263700000000 ] - [ -0.0001362000000000, 0.0010028900000000, -0.0009803700000000 ] - [ 0.0001352700000000, -0.0000230900000000, -0.0001536600000000 ] - [ -0.0002363800000000, -0.0002216900000000, 0.0009432900000000 ] - [ 0.0002868000000000, 0.0001843400000000, 0.0003366100000000 ] - [ 0.0003731100000000, -0.0003961200000000, -0.0000740800000000 ] - [ -0.0000021900000000, 0.0000660800000000, -0.0000553900000000 ] - [ 0.0003260900000000, -0.0000019000000000, -0.0005922500000000 ] - [ 0.0059204600000000, 0.0037735400000000, -0.0111689100000000 ] - [ 0.0028090400000000, 0.0073458200000000, 0.0070194700000000 ] - [ 0.0000778800000000, -0.0000857400000000, 0.0000617800000000 ] - [ 0.0036961800000000, 0.0019262400000000, 0.0125847700000000 ] - [ -0.0000503900000000, 0.0000379600000000, 0.0000709400000000 ] - [ -0.0005900600000000, -0.0001640900000000, 0.0003668900000000 ] - [ 0.0004269000000000, -0.0004037400000000, 0.0001204500000000 ] - [ 0.0077097900000000, -0.0126075300000000, -0.0006169500000000 ] - [ -0.0000167800000000, 0.0000035400000000, 0.0000421900000000 ] - [ 0.0002232000000000, 0.0001532900000000, -0.0004699300000000 ] - [ -0.0002501000000000, -0.0002833900000000, -0.0001561800000000 ] - [ -0.0000945300000000, 0.0001109600000000, 0.0002755900000000 ] - [ -0.0001614500000000, 0.0004728900000000, 0.0005835200000000 ] - [ -0.0002358300000000, -0.0004787300000000, 0.0003827400000000 ] - [ 0.0001136200000000, 0.0000347800000000, 0.0000325100000000 ] - [ 0.0085590200000000, -0.0039923500000000, -0.0045937100000000 ] - [ 0.0001956700000000, 0.0001863000000000, -0.0004186600000000 ] - [ -0.0064939300000000, 0.0053206900000000, -0.0027904300000000 ] - [ 0.0004252400000000, -0.0001003300000000, -0.0000182800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0538694200000000, 0.0406693800000000, -0.1302448200000000 ] - [ 0.0000730400000000, -0.0000280200000000, -0.0000767200000000 ] - [ 0.0010882900000000, 0.0003143100000000, 0.0006506700000000 ] - [ 0.0000164200000000, -0.0002328800000000, 0.0002951300000000 ] - [ -0.0001802800000000, -0.0007576200000000, 0.0026091800000000 ] - [ 0.0000908800000000, 0.0000808800000000, 0.0001188500000000 ] - [ -0.0001403500000000, 0.0004360200000000, -0.0002154700000000 ] - [ -0.0000119100000000, -0.0000088500000000, -0.0002041300000000 ] - [ 0.0003614800000000, -0.0003324300000000, 0.0008296000000000 ] - [ -0.0006558400000000, -0.0001827800000000, 0.0005802700000000 ] - [ 0.0011214800000000, 0.0016669500000000, -0.0023822200000000 ] - [ 0.0001446800000000, 0.0000572900000000, -0.0001733500000000 ] - [ -0.0018237500000000, -0.0013222700000000, -0.0006967400000000 ] - [ 0.0005554600000000, -0.0003373100000000, -0.0013366700000000 ] - [ -0.0005636600000000, 0.0026917000000000, 0.0043143300000000 ] - [ 0.0001874400000000, 0.0000298800000000, 0.0002327200000000 ] - [ -0.0003868100000000, -0.0005648200000000, 0.0016549700000000 ] - [ 0.0000589900000000, -0.0000382100000000, -0.0000118600000000 ] - [ -0.0011257600000000, 0.0001171800000000, 0.0009635900000000 ] - [ 0.0010667900000000, 0.0007119500000000, 0.0010912900000000 ] - [ -0.0023504700000000, 0.0042378200000000, -0.0015430900000000 ] - [ 0.0001927900000000, -0.0000312100000000, 0.0000039100000000 ] - [ 0.0006383000000000, -0.0004219300000000, -0.0006482900000000 ] - [ -0.0016055700000000, 0.0005856400000000, -0.0008739000000000 ] - [ -0.0001475300000000, 0.0000723600000000, 0.0003004600000000 ] - [ 0.0002989200000000, -0.0002529400000000, 0.0000154200000000 ] - [ 0.0006208200000000, 0.0027580000000000, 0.0035653000000000 ] - [ 0.0002925900000000, 0.0001517900000000, 0.0001214400000000 ] - [ 0.0017975800000000, 0.0005718800000000, 0.0004917300000000 ] - [ -0.0000674600000000, 0.0000217500000000, -0.0002167000000000 ] - [ -0.0386132900000000, -0.0609213400000000, -0.1031427900000000 ] - [ 0.0000842700000000, -0.0000141600000000, -0.0000118000000000 ] - [ 0.0269931900000000, -0.0286710500000000, -0.0630134100000000 ] - [ 0.0002448500000000, -0.0000724700000000, -0.0001872400000000 ] - [ 0.0008692000000000, 0.0005232100000000, 0.0003732600000000 ] - [ -0.0005045100000000, -0.0000008900000000, 0.0003206100000000 ] - [ 0.0006443300000000, -0.0000159800000000, 0.0032397200000000 ] - [ 0.0001383800000000, 0.0000361000000000, 0.0001743300000000 ] - [ -0.0012849800000000, -0.0004867300000000, -0.0000861700000000 ] - [ 0.0001485600000000, -0.0001545500000000, -0.0000281100000000 ] - [ 0.0018651200000000, -0.0028196100000000, -0.0000136000000000 ] - [ -0.0002485400000000, 0.0003070000000000, 0.0002694100000000 ] - [ -0.0013172500000000, -0.0034990800000000, -0.0020358500000000 ] - [ 0.0001267400000000, 0.0000139000000000, -0.0001552300000000 ] - [ -0.0002516300000000, -0.0000236000000000, -0.0000901700000000 ] - [ 0.0039979200000000, 0.0008050400000000, 0.0007177300000000 ] - [ -0.0016306200000000, -0.0005879000000000, 0.0023033300000000 ] - [ 0.0001243000000000, 0.0000142900000000, 0.0000644200000000 ] - [ -0.0006550200000000, -0.0036245100000000, 0.0056746600000000 ] - [ 0.0002522100000000, -0.0002207400000000, 0.0001599500000000 ] - [ -0.0002816700000000, -0.0005135500000000, 0.0006854400000000 ] - [ 0.0014920200000000, 0.0000335100000000, 0.0010886200000000 ] - [ 0.0003738600000000, -0.0036280600000000, -0.0012469500000000 ] - [ 0.0002564300000000, -0.0000711300000000, -0.0001116100000000 ] - [ 0.0001853000000000, -0.0002070200000000, -0.0015391000000000 ] - [ -0.0001326500000000, -0.0002189800000000, -0.0002799400000000 ] - [ -0.0000011000000000, -0.0001489100000000, 0.0003418300000000 ] - [ 0.0001131300000000, 0.0000492600000000, 0.0001144300000000 ] - [ -0.0003549500000000, -0.0001252200000000, 0.0009085300000000 ] - [ 0.0000319400000000, 0.0000289300000000, 0.0000261500000000 ] - [ 0.0005172300000000, -0.0003493000000000, -0.0005179900000000 ] - [ -0.0005865800000000, 0.0003182200000000, -0.0011933400000000 ] - [ 0.0502428800000000, 0.0391986900000000, -0.0974455700000000 ] - [ 0.0001702000000000, 0.0001221400000000, -0.0001390700000000 ] - [ 0.0140012800000000, 0.0078680900000000, 0.4539933900000000 ] - [ -0.0001911800000000, -0.0000125600000000, 0.0000676800000000 ] - [ -0.0013386400000000, 0.0004428300000000, -0.0000919700000000 ] - [ 0.0001887100000000, 0.0001176900000000, -0.0000918800000000 ] - [ -0.0006090900000000, -0.0005731400000000, -0.0030686200000000 ] - [ -0.0001201900000000, -0.0000221600000000, -0.0001434300000000 ] - [ 0.0000637100000000, 0.0002111400000000, -0.0002532600000000 ] - [ -0.0000648200000000, 0.0001141300000000, 0.0001711300000000 ] - [ -0.0002288700000000, 0.0010522500000000, 0.0003250200000000 ] - [ 0.0006317200000000, 0.0005956400000000, -0.0006050200000000 ] - [ 0.0014154600000000, 0.0006018100000000, 0.0052981200000000 ] - [ -0.0001563000000000, 0.0000307500000000, 0.0001244100000000 ] - [ 0.0002923900000000, -0.0000121700000000, -0.0005924800000000 ] - [ -0.0023993300000000, 0.0005867400000000, -0.0005834900000000 ] - [ -0.0008821400000000, 0.0020646800000000, -0.0039263900000000 ] - [ -0.0001921600000000, 0.0000876600000000, -0.0002032500000000 ] - [ 0.0181269700000000, 0.0013281300000000, -0.0255638700000000 ] - [ -0.0005753000000000, 0.0000228000000000, 0.0000956500000000 ] - [ -0.0004198100000000, 0.0001533200000000, -0.0009085500000000 ] - [ 0.0004130900000000, -0.0003517500000000, -0.0013513200000000 ] - [ -0.0000319700000000, 0.0002536100000000, -0.0006923900000000 ] - [ -0.0002158800000000, -0.0000854600000000, -0.0000345500000000 ] - [ 0.0028329800000000, -0.0020769000000000, -0.0005269700000000 ] - [ -0.0001088700000000, -0.0003035100000000, 0.0005745400000000 ] - [ 0.0001990000000000, -0.0001560500000000, -0.0006835000000000 ] - [ 0.0000102300000000, 0.0001395500000000, -0.0002876800000000 ] - [ -0.0044897600000000, -0.0132233900000000, -0.0032900300000000 ] - [ 0.0000056000000000, -0.0000510800000000, 0.0001780100000000 ] - [ -0.0005838200000000, -0.0000058600000000, 0.0007354400000000 ] - [ -0.0014477300000000, 0.0010358600000000, 0.0004511100000000 ] - [ 0.0003188300000000, -0.0003410700000000, -0.0362306700000000 ] - [ -0.0000650400000000, -0.0000249600000000, 0.0000231600000000 ] - [ 0.0046471000000000, 0.0100386200000000, 0.0002614900000000 ] - [ -0.0001350800000000, 0.0000689700000000, 0.0001847000000000 ] - [ -0.0001964100000000, 0.0001157600000000, -0.0005209400000000 ] - [ -0.0000836600000000, 0.0004502900000000, -0.0008213100000000 ] - [ 0.0058455400000000, 0.0058694800000000, -0.0056064900000000 ] - [ -0.0003648000000000, -0.0001301500000000, -0.0001003400000000 ] - [ 0.0002272800000000, -0.0009165100000000, 0.0009599400000000 ] - [ -0.0000439200000000, 0.0001174600000000, 0.0001282100000000 ] - [ 0.0003213800000000, 0.0001302200000000, -0.0009764400000000 ] - [ -0.0001963400000000, -0.0002725100000000, -0.0003615400000000 ] - [ -0.0002818400000000, 0.0004888000000000, 0.0000923900000000 ] - [ 0.0000922200000000, 0.0000248600000000, 0.0000784400000000 ] - [ -0.0004145000000000, 0.0000935200000000, 0.0005689300000000 ] - [ -0.0059593800000000, -0.0036812500000000, 0.0110874800000000 ] - [ -0.0029102900000000, -0.0075017300000000, -0.0070178300000000 ] - [ -0.0001661200000000, -0.0000049700000000, -0.0000376300000000 ] - [ -0.0035944400000000, -0.0018154300000000, -0.0124280100000000 ] - [ 0.0000991800000000, 0.0000428300000000, 0.0000150600000000 ] - [ 0.0006259600000000, 0.0000822400000000, -0.0004570500000000 ] - [ -0.0003768800000000, 0.0003197900000000, -0.0002043300000000 ] - [ -0.0078078100000000, 0.0126638200000000, 0.0007223400000000 ] - [ -0.0000266200000000, -0.0000859100000000, 0.0000467100000000 ] - [ -0.0002720900000000, -0.0000670400000000, 0.0003867500000000 ] - [ 0.0002056900000000, 0.0003681900000000, 0.0000701600000000 ] - [ 0.0000498800000000, -0.0001943100000000, -0.0003646300000000 ] - [ 0.0001211300000000, -0.0005516800000000, -0.0006698800000000 ] - [ 0.0001851100000000, 0.0005588600000000, -0.0003087100000000 ] - [ -0.0001584500000000, 0.0000508700000000, 0.0000546800000000 ] - [ -0.0085520400000000, 0.0040989100000000, 0.0045763700000000 ] - [ -0.0001493900000000, -0.0001041500000000, 0.0003322000000000 ] - [ 0.0065834800000000, -0.0054798500000000, 0.0028560200000000 ] - [ -0.0003794000000000, 0.0000163300000000, 0.0001055900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016597100000000, 0.0005148600000000, 0.0090768400000000 ] - [ -0.0014300900000000, -0.0000106000000000, -0.0009549200000000 ] - [ 0.0010390600000000, -0.0007811800000000, 0.0007975800000000 ] - [ -0.0008008500000000, 0.0000819400000000, 0.0002412800000000 ] - [ 0.0024267500000000, -0.0014464000000000, -0.0025989400000000 ] - [ -0.0009652700000000, 0.0002991800000000, 0.0007955800000000 ] - [ 0.0004030700000000, 0.0006998800000000, 0.0004671300000000 ] - [ -0.0006577000000000, -0.0001985900000000, -0.0003073700000000 ] - [ 0.0005306900000000, 0.0003466500000000, 0.0010921900000000 ] - [ -0.0009666500000000, 0.0000055900000000, -0.0006111900000000 ] - [ 0.0008737600000000, -0.0008308400000000, 0.0004889100000000 ] - [ -0.0006648800000000, 0.0001670000000000, 0.0001646300000000 ] - [ 0.0047489600000000, -0.0014552500000000, -0.0015537400000000 ] - [ -0.0011684900000000, 0.0002641700000000, 0.0008078000000000 ] - [ -0.0001768500000000, 0.0002867400000000, -0.0005718500000000 ] - [ -0.0008452100000000, -0.0002413400000000, -0.0002801400000000 ] - [ -0.0005509800000000, 0.0007537600000000, 0.0003760700000000 ] - [ -0.0010846800000000, 0.0001327600000000, 0.0003119800000000 ] - [ 0.0098210900000000, -0.0003921300000000, -0.0000319600000000 ] - [ -0.0014760900000000, -0.0004646500000000, -0.0004918300000000 ] - [ 0.0011743800000000, -0.0001343200000000, 0.0001451800000000 ] - [ -0.0008252200000000, 0.0002492400000000, -0.0002442000000000 ] - [ 0.0009632700000000, 0.0009927600000000, -0.0014989900000000 ] - [ -0.0010781700000000, -0.0004464800000000, 0.0003988000000000 ] - [ 0.0005663400000000, -0.0009420400000000, -0.0002011700000000 ] - [ -0.0009188800000000, 0.0002943200000000, 0.0003482300000000 ] - [ 0.0093613600000000, 0.0053945800000000, 0.0028406200000000 ] - [ -0.0012730600000000, -0.0001991900000000, -0.0001744700000000 ] - [ 0.0015034300000000, -0.0007495200000000, 0.0000179500000000 ] - [ -0.0010281100000000, 0.0003407900000000, -0.0002809300000000 ] - [ 0.0029738000000000, 0.0019924100000000, 0.0017962900000000 ] - [ -0.0009245500000000, -0.0005010400000000, -0.0004576600000000 ] - [ 0.0105204700000000, -0.0019274100000000, -0.0049306500000000 ] - [ -0.0012746200000000, 0.0003839200000000, 0.0001830800000000 ] - [ -0.0002190500000000, -0.0003898200000000, 0.0002174700000000 ] - [ -0.0007400300000000, -0.0001655700000000, -0.0001919600000000 ] - [ -0.0023051000000000, 0.0010846700000000, -0.0013863300000000 ] - [ -0.0013598800000000, 0.0009124100000000, 0.0003866800000000 ] - [ 0.0020129500000000, -0.0004747600000000, -0.0001304200000000 ] - [ -0.0011016200000000, -0.0003855900000000, 0.0001240200000000 ] - [ 0.0022241400000000, -0.0000315800000000, 0.0003673400000000 ] - [ -0.0012191900000000, 0.0004456300000000, 0.0001567400000000 ] - [ -0.0001906800000000, 0.0002737100000000, 0.0002780200000000 ] - [ -0.0009152000000000, -0.0005836600000000, -0.0002722100000000 ] - [ -0.0049682900000000, 0.0035397100000000, -0.0016019000000000 ] - [ -0.0018230700000000, 0.0002415700000000, -0.0001225500000000 ] - [ 0.0029668600000000, 0.0016671800000000, -0.0007075600000000 ] - [ -0.0011559800000000, -0.0003690900000000, 0.0001702500000000 ] - [ 0.0081784100000000, -0.0064593400000000, 0.0037076500000000 ] - [ -0.0009823200000000, 0.0001398500000000, -0.0002633100000000 ] - [ -0.0039217500000000, -0.0045632400000000, 0.0037956900000000 ] - [ -0.0019862700000000, 0.0001156400000000, 0.0003687700000000 ] - [ -0.0000120700000000, -0.0003772800000000, -0.0003724100000000 ] - [ -0.0003416800000000, 0.0001766700000000, 0.0001483200000000 ] - [ 0.0016913200000000, 0.0006919400000000, 0.0002154900000000 ] - [ -0.0008507700000000, -0.0004221000000000, -0.0003993300000000 ] - [ 0.0015231600000000, 0.0005815400000000, 0.0005734500000000 ] - [ -0.0008636800000000, 0.0001716500000000, -0.0002816700000000 ] - [ -0.0020221400000000, -0.0024954400000000, 0.0013879600000000 ] - [ -0.0009953400000000, 0.0001672600000000, 0.0004303800000000 ] - [ 0.0001518400000000, -0.0010835300000000, -0.0014264000000000 ] - [ -0.0007725800000000, 0.0005328300000000, 0.0004608000000000 ] - [ -0.0005564300000000, -0.0008879200000000, 0.0010618300000000 ] - [ -0.0011091200000000, -0.0001373900000000, 0.0000093600000000 ] - [ -0.0020892100000000, 0.0042249700000000, -0.0184550300000000 ] - [ 0.0012116300000000, -0.0000890600000000, 0.0005097300000000 ] - [ -0.0005766400000000, 0.0010273300000000, -0.0000206800000000 ] - [ 0.0008319800000000, -0.0002086800000000, -0.0001275300000000 ] - [ 0.0062836700000000, 0.0049908400000000, 0.0057653000000000 ] - [ 0.0012231900000000, -0.0001328700000000, -0.0004284700000000 ] - [ -0.0010264800000000, -0.0000637000000000, -0.0001594500000000 ] - [ 0.0009823500000000, -0.0000692700000000, 0.0001107900000000 ] - [ -0.0016964500000000, -0.0003468800000000, -0.0002582400000000 ] - [ 0.0011506900000000, 0.0000669000000000, 0.0002637100000000 ] - [ -0.0002981200000000, 0.0002895500000000, -0.0003506600000000 ] - [ 0.0007211800000000, 0.0000342700000000, 0.0000263500000000 ] - [ 0.0377632100000000, 0.0012146700000000, -0.0058587400000000 ] - [ 0.0013950400000000, 0.0001820400000000, -0.0003507700000000 ] - [ 0.0013429700000000, -0.0048135900000000, 0.0028278200000000 ] - [ 0.0010604700000000, -0.0000038700000000, 0.0000999000000000 ] - [ -0.0953838900000000, 0.0015432400000000, 0.0017950300000000 ] - [ 0.0014387100000000, 0.0001951600000000, 0.0000158100000000 ] - [ 0.0004649400000000, 0.0000402300000000, -0.0032456000000000 ] - [ 0.0008636700000000, -0.0002119900000000, 0.0003148600000000 ] - [ 0.0001099000000000, 0.0004885100000000, 0.0007030200000000 ] - [ 0.0003626000000000, -0.0000598900000000, 0.0000324300000000 ] - [ 0.0009288500000000, -0.0063117000000000, 0.0048782600000000 ] - [ 0.0007835000000000, 0.0001173500000000, -0.0003164800000000 ] - [ -0.0011213600000000, -0.0003280200000000, -0.0000802200000000 ] - [ 0.0007101800000000, 0.0001202100000000, -0.0001989100000000 ] - [ 0.0050503400000000, 0.0063817500000000, -0.0031465000000000 ] - [ 0.0013072600000000, -0.0006200300000000, 0.0005289300000000 ] - [ 0.0009752300000000, 0.0030390100000000, 0.0014229800000000 ] - [ 0.0005078300000000, -0.0002459700000000, -0.0001351900000000 ] - [ -0.0013480500000000, -0.0001753400000000, 0.0011936500000000 ] - [ 0.0007462400000000, -0.0000139500000000, -0.0001093600000000 ] - [ -0.0007640800000000, -0.0056287200000000, -0.0010376900000000 ] - [ 0.0007412500000000, 0.0002388100000000, 0.0000313500000000 ] - [ 0.0007253800000000, 0.0012948000000000, -0.0009462600000000 ] - [ 0.0007220100000000, -0.0003297700000000, 0.0001445200000000 ] - [ 0.0009329500000000, 0.0003772000000000, 0.0006965700000000 ] - [ 0.0004214300000000, -0.0002411600000000, -0.0001872400000000 ] - [ -0.0018785400000000, 0.0002210300000000, 0.0000925500000000 ] - [ 0.0011094100000000, -0.0000083200000000, -0.0000003400000000 ] - [ -0.0054796100000000, -0.0032276500000000, -0.0033596900000000 ] - [ 0.0014188400000000, 0.0001235500000000, 0.0000113500000000 ] - [ 0.0008738800000000, 0.0005063700000000, -0.0005135100000000 ] - [ 0.0005466700000000, -0.0000708500000000, 0.0000773300000000 ] - [ 0.0017543700000000, 0.0001431500000000, 0.0023637800000000 ] - [ 0.0017566300000000, 0.0002010000000000, -0.0005486600000000 ] - [ -0.0021676000000000, -0.0001578200000000, 0.0002079900000000 ] - [ 0.0010569200000000, -0.0000765500000000, -0.0000065200000000 ] - [ 0.0152548200000000, -0.0028884500000000, 0.0050221900000000 ] - [ 0.0025252100000000, 0.0002108700000000, -0.0003279600000000 ] - [ -0.0019883800000000, 0.0068527200000000, -0.0040183500000000 ] - [ 0.0011313500000000, -0.0002847200000000, 0.0001019200000000 ] - [ -0.0016886500000000, 0.0005016100000000, -0.0001799200000000 ] - [ 0.0009866100000000, -0.0000251200000000, 0.0000955700000000 ] - [ 0.0000711300000000, 0.0001909900000000, 0.0000490100000000 ] - [ 0.0005096800000000, 0.0000167600000000, -0.0000242400000000 ] - [ 0.0011763500000000, -0.0023683000000000, -0.0014120300000000 ] - [ 0.0013923900000000, 0.0001824800000000, -0.0001699000000000 ] - [ -0.0022005200000000, 0.0005262800000000, -0.0003536200000000 ] - [ 0.0009917000000000, -0.0001199200000000, 0.0001894700000000 ] - [ -0.0024433600000000, -0.0003528500000000, 0.0051816400000000 ] - [ 0.0011491100000000, 0.0001032900000000, -0.0000596600000000 ] - [ 0.0005754200000000, -0.0006056200000000, -0.0002847700000000 ] - [ 0.0006390400000000, 0.0000381600000000, 0.0000540300000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018168700000000, -0.0005624300000000, -0.0091017700000000 ] - [ 0.0013985700000000, -0.0000239400000000, 0.0009862000000000 ] - [ -0.0010708900000000, 0.0008284600000000, -0.0008431100000000 ] - [ 0.0007700400000000, -0.0000465500000000, -0.0002733100000000 ] - [ -0.0023953900000000, 0.0014799900000000, 0.0026174300000000 ] - [ 0.0010025100000000, -0.0002636100000000, -0.0007691700000000 ] - [ -0.0003698700000000, -0.0007379900000000, -0.0004967400000000 ] - [ 0.0006934600000000, 0.0001617900000000, 0.0002764100000000 ] - [ -0.0004983200000000, -0.0003143000000000, -0.0011265200000000 ] - [ 0.0010063300000000, 0.0000296100000000, 0.0005854200000000 ] - [ -0.0008363400000000, 0.0007960700000000, -0.0004633500000000 ] - [ 0.0007024300000000, -0.0002024100000000, -0.0001375100000000 ] - [ -0.0053828000000000, 0.0013134300000000, 0.0013373500000000 ] - [ 0.0011335800000000, -0.0002963400000000, -0.0008277500000000 ] - [ 0.0001588100000000, -0.0002413900000000, 0.0006219000000000 ] - [ 0.0008196900000000, 0.0002840100000000, 0.0003199200000000 ] - [ 0.0004469500000000, -0.0007583300000000, -0.0004067800000000 ] - [ 0.0009819500000000, -0.0001382200000000, -0.0003420000000000 ] - [ -0.0105354100000000, 0.0005832100000000, 0.0003104700000000 ] - [ 0.0013623900000000, 0.0004606800000000, 0.0005081900000000 ] - [ -0.0010589600000000, 0.0001293100000000, -0.0001598200000000 ] - [ 0.0009418200000000, -0.0002505400000000, 0.0002235800000000 ] - [ -0.0008546900000000, -0.0009994600000000, 0.0015266100000000 ] - [ 0.0011967500000000, 0.0004476800000000, -0.0003784200000000 ] - [ -0.0004576600000000, 0.0009484100000000, 0.0002214200000000 ] - [ 0.0010341700000000, -0.0002913200000000, -0.0003259300000000 ] - [ -0.0089511100000000, -0.0050144800000000, -0.0025508400000000 ] - [ 0.0013903600000000, 0.0001969000000000, 0.0001523400000000 ] - [ -0.0016154500000000, 0.0007454400000000, 0.0000126300000000 ] - [ 0.0009202200000000, -0.0003430200000000, 0.0003032400000000 ] - [ -0.0030079400000000, -0.0020236900000000, -0.0017963600000000 ] - [ 0.0009022000000000, 0.0004801900000000, 0.0004622300000000 ] - [ -0.0105120100000000, 0.0018072800000000, 0.0049515800000000 ] - [ 0.0012983500000000, -0.0004655700000000, -0.0001747000000000 ] - [ 0.0002252400000000, 0.0004597000000000, -0.0002336400000000 ] - [ 0.0007677100000000, 0.0002500300000000, 0.0001877600000000 ] - [ 0.0022883100000000, -0.0010151300000000, 0.0013858200000000 ] - [ 0.0013443200000000, -0.0008373900000000, -0.0003828300000000 ] - [ -0.0020465100000000, 0.0003880600000000, 0.0001289900000000 ] - [ 0.0010869500000000, 0.0003065600000000, -0.0001301900000000 ] - [ -0.0022585500000000, 0.0001175600000000, -0.0003723300000000 ] - [ 0.0012073700000000, -0.0003704400000000, -0.0001660500000000 ] - [ 0.0001630500000000, -0.0003638500000000, -0.0002762100000000 ] - [ 0.0008987500000000, 0.0005060700000000, 0.0002799400000000 ] - [ 0.0050154000000000, -0.0036399800000000, 0.0016017000000000 ] - [ 0.0018445100000000, -0.0003308200000000, 0.0001223000000000 ] - [ -0.0029569000000000, -0.0015876800000000, 0.0007175900000000 ] - [ 0.0011734000000000, 0.0004445200000000, -0.0001605500000000 ] - [ -0.0082299900000000, 0.0063068200000000, -0.0035871800000000 ] - [ 0.0009533600000000, -0.0001109500000000, 0.0002596600000000 ] - [ 0.0039322200000000, 0.0045624500000000, -0.0038161900000000 ] - [ 0.0019449100000000, -0.0001248300000000, -0.0003775900000000 ] - [ 0.0000361200000000, 0.0003639700000000, 0.0003787000000000 ] - [ 0.0003685500000000, -0.0001988400000000, -0.0001467600000000 ] - [ -0.0016746700000000, -0.0006732600000000, -0.0002168600000000 ] - [ 0.0008798800000000, 0.0004454500000000, 0.0004000800000000 ] - [ -0.0015079600000000, -0.0005999600000000, -0.0005823900000000 ] - [ 0.0008958200000000, -0.0001965000000000, 0.0002838700000000 ] - [ 0.0020445600000000, 0.0025145500000000, -0.0013844000000000 ] - [ 0.0010256100000000, -0.0001449600000000, -0.0004344000000000 ] - [ -0.0001875700000000, 0.0011239500000000, 0.0014439000000000 ] - [ 0.0007522100000000, -0.0005157600000000, -0.0004655800000000 ] - [ 0.0004569100000000, 0.0009060300000000, -0.0010971900000000 ] - [ 0.0009975900000000, 0.0001360500000000, -0.0000290700000000 ] - [ 0.0020104100000000, -0.0042218400000000, 0.0182623100000000 ] - [ -0.0012390600000000, 0.0000776300000000, -0.0005585400000000 ] - [ 0.0005651000000000, -0.0010210900000000, 0.0000645200000000 ] - [ -0.0008562000000000, 0.0002178400000000, 0.0001740800000000 ] - [ -0.0062501900000000, -0.0049519700000000, -0.0057939600000000 ] - [ -0.0012057600000000, 0.0001438500000000, 0.0003864400000000 ] - [ 0.0010601900000000, 0.0000503000000000, 0.0002093500000000 ] - [ -0.0009687100000000, 0.0000596400000000, -0.0000668900000000 ] - [ 0.0017265800000000, 0.0003578600000000, 0.0003058400000000 ] - [ -0.0011419900000000, -0.0000504900000000, -0.0002260300000000 ] - [ 0.0003180900000000, -0.0002981400000000, 0.0003056700000000 ] - [ -0.0007027200000000, -0.0000485600000000, -0.0000718500000000 ] - [ -0.0386211900000000, -0.0012493600000000, 0.0060257200000000 ] - [ -0.0014171100000000, -0.0001918000000000, 0.0003935600000000 ] - [ -0.0013836400000000, 0.0048309300000000, -0.0028900200000000 ] - [ -0.0010828800000000, 0.0000146800000000, -0.0001472700000000 ] - [ 0.0966469700000000, -0.0017293300000000, -0.0021748600000000 ] - [ -0.0015263600000000, -0.0001061700000000, 0.0000127000000000 ] - [ -0.0004859100000000, -0.0000802300000000, 0.0030785800000000 ] - [ -0.0008873400000000, 0.0001777300000000, -0.0004987700000000 ] - [ -0.0000922000000000, -0.0005187900000000, -0.0005171900000000 ] - [ -0.0003427700000000, 0.0000316000000000, 0.0001590700000000 ] - [ -0.0008956100000000, 0.0063903900000000, -0.0050950700000000 ] - [ -0.0007674800000000, -0.0000808400000000, 0.0001306700000000 ] - [ 0.0011426400000000, 0.0002971900000000, -0.0001059900000000 ] - [ -0.0006924900000000, -0.0001508900000000, 0.0000092900000000 ] - [ -0.0050168300000000, -0.0062805600000000, 0.0033099200000000 ] - [ -0.0012944500000000, 0.0006561200000000, -0.0003479400000000 ] - [ -0.0009997700000000, -0.0030195100000000, -0.0016234700000000 ] - [ -0.0005311000000000, 0.0002782100000000, -0.0000571400000000 ] - [ 0.0013308000000000, 0.0001341300000000, -0.0010032400000000 ] - [ -0.0007686000000000, -0.0000249300000000, 0.0002989100000000 ] - [ 0.0007142000000000, 0.0056655100000000, 0.0012254700000000 ] - [ -0.0007640800000000, -0.0002055600000000, 0.0001580500000000 ] - [ -0.0008196900000000, -0.0013957100000000, 0.0009289600000000 ] - [ -0.0008200000000000, 0.0002332000000000, -0.0001670600000000 ] - [ -0.0008575500000000, -0.0004704700000000, -0.0006683700000000 ] - [ -0.0003341600000000, 0.0001499200000000, 0.0002204200000000 ] - [ 0.0019726700000000, -0.0001302800000000, -0.0001251100000000 ] - [ -0.0010231400000000, 0.0001034900000000, -0.0000284600000000 ] - [ 0.0056126900000000, 0.0031075200000000, 0.0033022500000000 ] - [ -0.0013366000000000, -0.0002117400000000, -0.0000432600000000 ] - [ -0.0007908200000000, -0.0004110000000000, 0.0005436900000000 ] - [ -0.0004619800000000, 0.0001643400000000, -0.0000516300000000 ] - [ -0.0018505400000000, -0.0000553200000000, -0.0024080300000000 ] - [ -0.0018495000000000, -0.0001122200000000, 0.0005093400000000 ] - [ 0.0020944100000000, 0.0000669200000000, -0.0001806800000000 ] - [ -0.0011496800000000, -0.0000166300000000, 0.0000301000000000 ] - [ -0.0150299600000000, 0.0029343700000000, -0.0048496800000000 ] - [ -0.0024957200000000, -0.0001335200000000, 0.0004126100000000 ] - [ 0.0020871700000000, -0.0069466400000000, 0.0039442500000000 ] - [ -0.0010843400000000, 0.0002013300000000, -0.0001851700000000 ] - [ 0.0016537300000000, -0.0005919300000000, 0.0002736000000000 ] - [ -0.0010288800000000, -0.0000558600000000, -0.0000070800000000 ] - [ -0.0001200500000000, -0.0001056300000000, -0.0001381000000000 ] - [ -0.0005590200000000, 0.0000684400000000, -0.0000612000000000 ] - [ -0.0012264800000000, 0.0022998300000000, 0.0013309400000000 ] - [ -0.0014423300000000, -0.0002613700000000, 0.0000886600000000 ] - [ 0.0021684100000000, -0.0004413500000000, 0.0004382500000000 ] - [ -0.0010423100000000, 0.0002068400000000, -0.0001010800000000 ] - [ 0.0025181800000000, 0.0004279600000000, -0.0052830800000000 ] - [ -0.0011071000000000, -0.0000248600000000, -0.0000248700000000 ] - [ -0.0005356600000000, 0.0005281800000000, 0.0003649100000000 ] - [ -0.0005934400000000, -0.0001216900000000, 0.0000292400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009461500000000, 0.0057866300000000, -0.0038186800000000 ] - [ -0.0001253400000000, 0.0000070900000000, -0.0000509100000000 ] - [ -0.0008534400000000, 0.0001906000000000, 0.0011686400000000 ] - [ 0.0000803800000000, 0.0001738800000000, -0.0000741000000000 ] - [ 0.0007062700000000, -0.0019140100000000, -0.0028390700000000 ] - [ -0.0000574700000000, 0.0000057400000000, 0.0000724400000000 ] - [ -0.0000225500000000, -0.0010244100000000, -0.0007016400000000 ] - [ 0.0000072400000000, -0.0001735400000000, -0.0000948400000000 ] - [ 0.0004512200000000, -0.0003759100000000, 0.0003079000000000 ] - [ -0.0004249400000000, -0.0000587700000000, -0.0003054300000000 ] - [ -0.0001320700000000, -0.0013573200000000, 0.0005840800000000 ] - [ -0.0000491500000000, -0.0000345900000000, 0.0000435400000000 ] - [ -0.0008190700000000, 0.0069420000000000, 0.0021586300000000 ] - [ -0.0001586100000000, 0.0000963900000000, 0.0001643900000000 ] - [ 0.0024300800000000, 0.0011469200000000, 0.0037649800000000 ] - [ -0.0001276800000000, 0.0000455100000000, -0.0000271400000000 ] - [ 0.0031923200000000, -0.0030614500000000, -0.0020458200000000 ] - [ -0.0001633700000000, 0.0000324200000000, -0.0000119800000000 ] - [ -0.0026668400000000, 0.0081541600000000, 0.0041896700000000 ] - [ -0.0002414500000000, 0.0000971900000000, 0.0000744400000000 ] - [ 0.0005850100000000, -0.0006165100000000, 0.0004881400000000 ] - [ -0.0000115200000000, -0.0000114200000000, -0.0000116800000000 ] - [ 0.0005156800000000, 0.0003845200000000, 0.0003075800000000 ] - [ -0.0001699200000000, 0.0000136900000000, -0.0000755400000000 ] - [ -0.0002539100000000, -0.0008021700000000, -0.0003583900000000 ] - [ 0.0003254200000000, -0.0002712000000000, -0.0001201200000000 ] - [ 0.0062366300000000, 0.0122254500000000, 0.0049248200000000 ] - [ -0.0000375200000000, -0.0000224300000000, 0.0000017800000000 ] - [ -0.0001024700000000, -0.0002458800000000, 0.0000631400000000 ] - [ 0.0000196000000000, -0.0000660200000000, 0.0001072600000000 ] - [ 0.0020761200000000, 0.0029951400000000, 0.0013179200000000 ] - [ -0.0000680300000000, 0.0000274400000000, 0.0000051900000000 ] - [ -0.0012328000000000, 0.0115977000000000, -0.0083249000000000 ] - [ -0.0001197600000000, 0.0000203200000000, 0.0000249000000000 ] - [ -0.0003378400000000, -0.0002184400000000, -0.0001109300000000 ] - [ 0.0004480100000000, 0.0000119100000000, 0.0003001500000000 ] - [ -0.0025249000000000, 0.0017613500000000, -0.0013897900000000 ] - [ 0.0000104700000000, 0.0000742200000000, 0.0001239400000000 ] - [ -0.0017846100000000, -0.0032076600000000, 0.0000546600000000 ] - [ -0.0000568000000000, -0.0000373300000000, -0.0000159600000000 ] - [ 0.0005533200000000, 0.0003698000000000, -0.0006652600000000 ] - [ -0.0001838900000000, 0.0001152200000000, 0.0000192600000000 ] - [ -0.0000629300000000, -0.0007243500000000, -0.0003542200000000 ] - [ -0.0001462000000000, -0.0001321000000000, -0.0000142800000000 ] - [ -0.0005153900000000, 0.0007120600000000, -0.0003006700000000 ] - [ -0.0005347500000000, 0.0005133500000000, 0.0000399700000000 ] - [ -0.0022734800000000, -0.0030063200000000, 0.0016969700000000 ] - [ -0.0000730600000000, -0.0000098800000000, 0.0000130600000000 ] - [ -0.0054675700000000, 0.0154539400000000, -0.0079127200000000 ] - [ -0.0001103400000000, 0.0000957400000000, -0.0000658000000000 ] - [ 0.0001817900000000, 0.0008680700000000, -0.0003719100000000 ] - [ 0.0001845000000000, 0.0005628800000000, -0.0001791400000000 ] - [ 0.0002289200000000, -0.0008071900000000, -0.0004404200000000 ] - [ 0.0000345800000000, -0.0001342400000000, -0.0000482500000000 ] - [ 0.0002124300000000, -0.0004928100000000, 0.0004045600000000 ] - [ -0.0001252700000000, -0.0002050500000000, -0.0001770800000000 ] - [ 0.0012782100000000, -0.0030018500000000, 0.0006651200000000 ] - [ -0.0000287600000000, -0.0002151200000000, 0.0001045000000000 ] - [ -0.0019887400000000, -0.0031936400000000, 0.0016195000000000 ] - [ -0.0000556300000000, -0.0000523900000000, 0.0000923700000000 ] - [ -0.0001899300000000, 0.0003662200000000, 0.0001820700000000 ] - [ -0.0000506500000000, 0.0002259200000000, 0.0002077900000000 ] - [ -0.0000103400000000, 0.0003407900000000, 0.0003312500000000 ] - [ -0.0001134200000000, 0.0000468400000000, -0.0000504900000000 ] - [ 0.0035598500000000, -0.0084781800000000, -0.0012584600000000 ] - [ 0.0000821200000000, -0.0000638500000000, -0.0000016400000000 ] - [ 0.0004502500000000, 0.0002159600000000, -0.0004764100000000 ] - [ -0.0002192100000000, -0.0002079600000000, -0.0001364500000000 ] - [ 0.0076559800000000, 0.0061525300000000, 0.0059022300000000 ] - [ 0.0000725000000000, 0.0000367600000000, -0.0001054100000000 ] - [ 0.0005659600000000, 0.0021819900000000, -0.0009427400000000 ] - [ -0.0000364000000000, 0.0001277200000000, 0.0000939100000000 ] - [ -0.0004260600000000, 0.0003888700000000, -0.0001530900000000 ] - [ 0.0002509800000000, -0.0000074700000000, 0.0002489100000000 ] - [ 0.0001389600000000, 0.0009152900000000, -0.0004704700000000 ] - [ 0.0000730700000000, 0.0000768800000000, -0.0000010800000000 ] - [ 0.0003371900000000, -0.0059245900000000, -0.0037222300000000 ] - [ 0.0002148800000000, -0.0003356900000000, 0.0000705900000000 ] - [ -0.0058625900000000, 0.0110487400000000, -0.0074048000000000 ] - [ 0.0000863200000000, -0.0000076100000000, 0.0000187200000000 ] - [ 0.0012006600000000, -0.0821192800000000, 0.0145914300000000 ] - [ 0.0001094200000000, 0.0000302100000000, 0.0000122300000000 ] - [ -0.0000039800000000, -0.0004954300000000, -0.0000177900000000 ] - [ 0.0003518100000000, -0.0004465100000000, 0.0000650900000000 ] - [ -0.0002956600000000, 0.0018610200000000, -0.0003972800000000 ] - [ 0.0000921400000000, 0.0000673200000000, 0.0001026800000000 ] - [ -0.0067171600000000, 0.0050119600000000, -0.0048140200000000 ] - [ 0.0000942900000000, 0.0000952900000000, -0.0000933000000000 ] - [ 0.0004099600000000, 0.0009151700000000, -0.0003119100000000 ] - [ 0.0000632800000000, 0.0001671500000000, -0.0001124500000000 ] - [ 0.0068026100000000, 0.0043298500000000, -0.0029356200000000 ] - [ 0.0001169500000000, -0.0000181400000000, 0.0001009500000000 ] - [ 0.0011830400000000, 0.0007858100000000, 0.0003596000000000 ] - [ -0.0000544600000000, -0.0000931400000000, -0.0001282300000000 ] - [ -0.0002525100000000, -0.0021285300000000, -0.0003821200000000 ] - [ 0.0000610600000000, -0.0000790400000000, 0.0000733100000000 ] - [ -0.0060100000000000, 0.0084138100000000, 0.0046099600000000 ] - [ 0.0000343800000000, -0.0000007400000000, 0.0000923200000000 ] - [ 0.0002347400000000, -0.0002026700000000, 0.0000307400000000 ] - [ -0.0013829800000000, -0.0002139700000000, -0.0000001000000000 ] - [ 0.0004596200000000, 0.0001603500000000, 0.0009330600000000 ] - [ -0.0001517400000000, -0.0000222700000000, 0.0000124900000000 ] - [ -0.0001332400000000, 0.0007600800000000, 0.0002616900000000 ] - [ 0.0001024300000000, 0.0001150000000000, 0.0000071900000000 ] - [ -0.0031346900000000, 0.0048424400000000, 0.0085402400000000 ] - [ 0.0002151600000000, 0.0000220300000000, -0.0000507400000000 ] - [ -0.0004111400000000, 0.0014393300000000, 0.0001880500000000 ] - [ 0.0001523800000000, 0.0000565900000000, 0.0000695700000000 ] - [ 0.0001169800000000, -0.0000938700000000, 0.0002717900000000 ] - [ 0.0000448200000000, -0.0000947200000000, -0.0001063700000000 ] - [ 0.0000714000000000, -0.0004044200000000, -0.0013716800000000 ] - [ -0.0000124300000000, -0.0000636500000000, 0.0000083600000000 ] - [ -0.0022484100000000, -0.0037255100000000, -0.0010217900000000 ] - [ 0.0001058900000000, 0.0001025300000000, 0.0000348700000000 ] - [ 0.0073033200000000, 0.0074951600000000, -0.0054641000000000 ] - [ 0.0000539800000000, -0.0001301000000000, 0.0000152200000000 ] - [ -0.0000053900000000, 0.0004872800000000, -0.0001774700000000 ] - [ 0.0001032000000000, -0.0000106700000000, 0.0000675900000000 ] - [ -0.0000767000000000, 0.0003390300000000, -0.0000991000000000 ] - [ -0.0000652700000000, 0.0001931700000000, -0.0000182200000000 ] - [ -0.0006151500000000, 0.0001599200000000, -0.0001669600000000 ] - [ 0.0009110200000000, 0.0000386300000000, -0.0003203500000000 ] - [ -0.0000991900000000, 0.0023580700000000, 0.0005755300000000 ] - [ 0.0000402300000000, 0.0000554900000000, 0.0000443000000000 ] - [ -0.0001463000000000, -0.0016982500000000, 0.0015078000000000 ] - [ 0.0000882500000000, -0.0000591100000000, -0.0000470100000000 ] - [ -0.0002131000000000, -0.0002536300000000, -0.0008817100000000 ] - [ 0.0002230000000000, -0.0000555500000000, 0.0000131900000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009723300000000, -0.0058631000000000, 0.0038922900000000 ] - [ 0.0000856400000000, -0.0000463300000000, 0.0000796400000000 ] - [ 0.0008502800000000, -0.0001412700000000, -0.0012443200000000 ] - [ -0.0001122800000000, -0.0001341100000000, 0.0000360900000000 ] - [ -0.0006804900000000, 0.0019586800000000, 0.0028728700000000 ] - [ 0.0000826600000000, 0.0000414500000000, -0.0000278800000000 ] - [ 0.0000617400000000, 0.0009859400000000, 0.0006778300000000 ] - [ 0.0000116000000000, 0.0001252500000000, 0.0000417400000000 ] - [ -0.0004132300000000, 0.0004192500000000, -0.0003412000000000 ] - [ 0.0004580200000000, 0.0000957000000000, 0.0002758200000000 ] - [ 0.0001594500000000, 0.0013169400000000, -0.0005428500000000 ] - [ 0.0000768800000000, -0.0000064000000000, -0.0000040400000000 ] - [ 0.0006847200000000, -0.0070419600000000, -0.0022528900000000 ] - [ 0.0001283100000000, -0.0001359300000000, -0.0001978000000000 ] - [ -0.0024749800000000, -0.0011055700000000, -0.0037501400000000 ] - [ 0.0001081000000000, 0.0000052400000000, 0.0000833700000000 ] - [ -0.0033148400000000, 0.0030732100000000, 0.0020151000000000 ] - [ 0.0000671100000000, -0.0000462600000000, -0.0000260300000000 ] - [ 0.0024242100000000, -0.0081452900000000, -0.0040882700000000 ] - [ 0.0001303900000000, -0.0000960200000000, -0.0000515400000000 ] - [ -0.0004684500000000, 0.0006155100000000, -0.0005044900000000 ] - [ 0.0001176800000000, 0.0000155400000000, -0.0000157800000000 ] - [ -0.0003980100000000, -0.0003785700000000, -0.0002866300000000 ] - [ 0.0002838700000000, -0.0000141300000000, 0.0000964100000000 ] - [ 0.0003831600000000, 0.0007989900000000, 0.0003756600000000 ] - [ -0.0002304700000000, 0.0002869200000000, 0.0001554400000000 ] - [ -0.0057074500000000, -0.0119519500000000, -0.0046367400000000 ] - [ 0.0001451400000000, 0.0000192100000000, -0.0000254100000000 ] - [ 0.0000188000000000, 0.0002241600000000, -0.0000171900000000 ] - [ -0.0001284800000000, 0.0000611400000000, -0.0000832300000000 ] - [ -0.0021295100000000, -0.0030726900000000, -0.0013485600000000 ] - [ 0.0000352200000000, -0.0000657600000000, -0.0000127000000000 ] - [ 0.0013203900000000, -0.0116046900000000, 0.0080286000000000 ] - [ 0.0001306700000000, -0.0000923500000000, -0.0000114800000000 ] - [ 0.0003278800000000, 0.0002638500000000, 0.0000865500000000 ] - [ -0.0004416400000000, 0.0000602900000000, -0.0003140300000000 ] - [ 0.0024922200000000, -0.0016803500000000, 0.0013942900000000 ] - [ -0.0000268300000000, -0.0000016700000000, -0.0001088000000000 ] - [ 0.0017974100000000, 0.0031781700000000, -0.0000654900000000 ] - [ 0.0000509500000000, -0.0000280600000000, 0.0000003900000000 ] - [ -0.0005694800000000, -0.0002823000000000, 0.0006490100000000 ] - [ 0.0001742400000000, -0.0000470700000000, -0.0000306600000000 ] - [ 0.0000388500000000, 0.0006518000000000, 0.0003694100000000 ] - [ 0.0001408600000000, 0.0000650600000000, 0.0000298200000000 ] - [ 0.0005037500000000, -0.0007582000000000, 0.0002780200000000 ] - [ 0.0005444300000000, -0.0005805300000000, -0.0000478500000000 ] - [ 0.0022741300000000, 0.0030821400000000, -0.0016908700000000 ] - [ 0.0000711800000000, 0.0000681900000000, 0.0000065300000000 ] - [ 0.0058139300000000, -0.0160634700000000, 0.0084781400000000 ] - [ 0.0000656500000000, -0.0000462500000000, 0.0000442900000000 ] - [ -0.0002301200000000, -0.0009481200000000, 0.0004126900000000 ] - [ -0.0002116300000000, -0.0005965600000000, 0.0001835900000000 ] - [ -0.0002001100000000, 0.0007817600000000, 0.0004329200000000 ] - [ 0.0000033000000000, 0.0000929300000000, 0.0000347600000000 ] - [ -0.0001802200000000, 0.0005325200000000, -0.0003889600000000 ] - [ 0.0001542200000000, 0.0002381800000000, 0.0001836500000000 ] - [ -0.0012256700000000, 0.0029388400000000, -0.0006581000000000 ] - [ 0.0000691300000000, 0.0001686100000000, -0.0000825500000000 ] - [ 0.0020177200000000, 0.0032371500000000, -0.0016324400000000 ] - [ 0.0000914700000000, 0.0001014800000000, -0.0001132700000000 ] - [ 0.0001453700000000, -0.0003193900000000, -0.0001664500000000 ] - [ 0.0000163000000000, -0.0001915300000000, -0.0001990900000000 ] - [ -0.0000755100000000, -0.0003229700000000, -0.0003813900000000 ] - [ -0.0000022500000000, -0.0000475100000000, 0.0000293000000000 ] - [ -0.0036614700000000, 0.0085121900000000, 0.0012895100000000 ] - [ -0.0000966200000000, 0.0000529400000000, -0.0000479600000000 ] - [ -0.0004704500000000, -0.0002012000000000, 0.0005255800000000 ] - [ 0.0002034700000000, 0.0002200400000000, 0.0001849500000000 ] - [ -0.0075877500000000, -0.0061414900000000, -0.0059129300000000 ] - [ -0.0000533300000000, -0.0000389500000000, 0.0000594200000000 ] - [ -0.0005853300000000, -0.0021826100000000, 0.0009766700000000 ] - [ 0.0000510200000000, -0.0001364500000000, -0.0000468300000000 ] - [ 0.0004423100000000, -0.0003843200000000, 0.0002007300000000 ] - [ -0.0002316200000000, 0.0000173500000000, -0.0002050200000000 ] - [ -0.0001176700000000, -0.0009296800000000, 0.0004166500000000 ] - [ -0.0000550700000000, -0.0000879200000000, -0.0000470800000000 ] - [ -0.0002059100000000, 0.0059309700000000, 0.0037370700000000 ] - [ -0.0002335000000000, 0.0003321700000000, -0.0000238100000000 ] - [ 0.0059191600000000, -0.0111329900000000, 0.0074411900000000 ] - [ -0.0000990800000000, 0.0000161200000000, -0.0000635300000000 ] - [ -0.0020685400000000, 0.0827189800000000, -0.0153532600000000 ] - [ -0.0001856000000000, 0.0000572600000000, 0.0000195300000000 ] - [ -0.0000160100000000, 0.0004523700000000, -0.0001878800000000 ] - [ -0.0003702100000000, 0.0004071500000000, -0.0002474000000000 ] - [ 0.0003152700000000, -0.0019070400000000, 0.0005858400000000 ] - [ -0.0000734400000000, -0.0001015700000000, 0.0000871500000000 ] - [ 0.0066777700000000, -0.0049843700000000, 0.0045821600000000 ] - [ -0.0000778100000000, -0.0000537700000000, -0.0000856900000000 ] - [ -0.0003974900000000, -0.0009528900000000, 0.0001376000000000 ] - [ -0.0000399700000000, -0.0001984200000000, -0.0000801700000000 ] - [ -0.0067102700000000, -0.0042800800000000, 0.0031035000000000 ] - [ -0.0000937600000000, 0.0000512400000000, 0.0000824900000000 ] - [ -0.0012160500000000, -0.0007258400000000, -0.0005517200000000 ] - [ 0.0000346800000000, 0.0001305800000000, -0.0000616000000000 ] - [ 0.0002278000000000, 0.0020970800000000, 0.0005795200000000 ] - [ -0.0000769600000000, 0.0000339000000000, 0.0001115400000000 ] - [ 0.0060726300000000, -0.0084502800000000, -0.0044783700000000 ] - [ -0.0000558100000000, 0.0000385800000000, 0.0000982000000000 ] - [ -0.0003294800000000, 0.0001242400000000, -0.0000592400000000 ] - [ 0.0013074100000000, 0.0001158500000000, -0.0000281600000000 ] - [ -0.0003886100000000, -0.0002509300000000, -0.0008994600000000 ] - [ 0.0002372400000000, -0.0000678900000000, 0.0000194000000000 ] - [ 0.0002160600000000, -0.0006702200000000, -0.0003063800000000 ] - [ -0.0000084600000000, -0.0000168900000000, -0.0000338600000000 ] - [ 0.0032020500000000, -0.0049450900000000, -0.0084903600000000 ] - [ -0.0001261300000000, -0.0001008900000000, 0.0000104200000000 ] - [ 0.0005048900000000, -0.0013525700000000, -0.0001590400000000 ] - [ -0.0000799500000000, 0.0000332800000000, -0.0000408600000000 ] - [ -0.0001928500000000, 0.0001783100000000, -0.0002890200000000 ] - [ -0.0001460800000000, 0.0001774500000000, 0.0000740800000000 ] - [ -0.0001548800000000, 0.0003184400000000, 0.0014153400000000 ] - [ -0.0000736400000000, -0.0000296100000000, 0.0000123200000000 ] - [ 0.0022350300000000, 0.0038134100000000, 0.0010807000000000 ] - [ -0.0000529300000000, -0.0000315900000000, 0.0000492000000000 ] - [ -0.0073442400000000, -0.0076151500000000, 0.0054612700000000 ] - [ 0.0000005800000000, 0.0000527200000000, -0.0000991000000000 ] - [ -0.0000347900000000, -0.0005796700000000, 0.0002696800000000 ] - [ -0.0001317500000000, -0.0000630000000000, 0.0000203100000000 ] - [ 0.0000232900000000, -0.0002562200000000, 0.0000071500000000 ] - [ 0.0000240300000000, -0.0001140500000000, -0.0000634300000000 ] - [ 0.0005711100000000, -0.0002568400000000, 0.0000733600000000 ] - [ -0.0009524100000000, -0.0001093300000000, 0.0002331700000000 ] - [ 0.0000707700000000, -0.0022815800000000, -0.0004889600000000 ] - [ -0.0000846100000000, 0.0000242800000000, 0.0000484300000000 ] - [ 0.0002003600000000, 0.0017815000000000, -0.0015483200000000 ] - [ -0.0000418300000000, 0.0001301900000000, -0.0000357500000000 ] - [ 0.0002541800000000, 0.0001860100000000, 0.0009756800000000 ] - [ -0.0001764700000000, -0.0000209500000000, 0.0000702300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0070639700000000, -0.0031144600000000, 0.0023872900000000 ] - [ 0.0000108400000000, -0.0000192700000000, 0.0001022700000000 ] - [ 0.0004968700000000, 0.0001877000000000, -0.0013485300000000 ] - [ 0.0000278600000000, 0.0001301600000000, -0.0002795500000000 ] - [ 0.0007434500000000, -0.0011956600000000, -0.0033073800000000 ] - [ 0.0000360600000000, 0.0000048300000000, -0.0000679800000000 ] - [ 0.0002230000000000, 0.0009164800000000, 0.0009093400000000 ] - [ -0.0001115900000000, 0.0000054800000000, 0.0001612500000000 ] - [ -0.0001573500000000, 0.0003461500000000, -0.0009833000000000 ] - [ -0.0001232100000000, 0.0001307700000000, -0.0004776200000000 ] - [ 0.0003097200000000, 0.0004648000000000, 0.0005153600000000 ] - [ -0.0000244200000000, -0.0000521300000000, 0.0001079700000000 ] - [ -0.0027289600000000, 0.0020324600000000, 0.0106075900000000 ] - [ 0.0000546900000000, 0.0000583400000000, 0.0003189500000000 ] - [ -0.0018261100000000, -0.0015121300000000, -0.0037704600000000 ] - [ -0.0000394000000000, 0.0000109100000000, -0.0000262800000000 ] - [ -0.0017935100000000, 0.0014406700000000, 0.0018361300000000 ] - [ -0.0000096100000000, -0.0000303700000000, -0.0000421800000000 ] - [ -0.0009986700000000, 0.0045471600000000, 0.0123205800000000 ] - [ -0.0000617900000000, 0.0001404300000000, 0.0001566600000000 ] - [ 0.0002164500000000, -0.0004209200000000, -0.0004096900000000 ] - [ 0.0000324500000000, 0.0000077200000000, -0.0000140100000000 ] - [ -0.0003648900000000, 0.0004556500000000, -0.0009074000000000 ] - [ 0.0007926000000000, 0.0005001100000000, -0.0004190400000000 ] - [ 0.0004004200000000, 0.0003629700000000, 0.0002749100000000 ] - [ -0.0004179500000000, 0.0001093100000000, 0.0001786700000000 ] - [ 0.0034514100000000, 0.0042753700000000, 0.0085280000000000 ] - [ 0.0000665000000000, -0.0000032000000000, -0.0000175400000000 ] - [ -0.0004978800000000, 0.0000169400000000, -0.0004171000000000 ] - [ 0.0000153200000000, -0.0000680100000000, 0.0000438300000000 ] - [ -0.0007829400000000, -0.0032752100000000, -0.0052858500000000 ] - [ 0.0000080800000000, -0.0000069700000000, 0.0000205600000000 ] - [ -0.0015399800000000, -0.0107496600000000, 0.0222290200000000 ] - [ 0.0000082900000000, -0.0000128500000000, 0.0000379100000000 ] - [ -0.0001203700000000, -0.0000356300000000, -0.0001245400000000 ] - [ -0.0003998600000000, -0.0002442800000000, -0.0004978100000000 ] - [ -0.0020709800000000, 0.0016150800000000, -0.0014100000000000 ] - [ -0.0000186900000000, 0.0000836700000000, -0.0000963000000000 ] - [ -0.0001147900000000, -0.0002018700000000, 0.0009421600000000 ] - [ -0.0001569400000000, -0.0001595900000000, 0.0000916400000000 ] - [ 0.0004417700000000, 0.0003294300000000, -0.0022795000000000 ] - [ 0.0000884300000000, -0.0000738500000000, -0.0000887700000000 ] - [ 0.0002162200000000, -0.0004719800000000, 0.0002781100000000 ] - [ -0.0000760500000000, -0.0000705300000000, 0.0000454300000000 ] - [ 0.0008283000000000, -0.0005509400000000, 0.0006889000000000 ] - [ 0.0004615100000000, 0.0000505000000000, 0.0009635300000000 ] - [ 0.0019831000000000, 0.0017902800000000, -0.0015378000000000 ] - [ -0.0000129800000000, 0.0000207200000000, -0.0000240400000000 ] - [ 0.0015837000000000, -0.0052371400000000, 0.0084519800000000 ] - [ -0.0000424100000000, 0.0000226500000000, -0.0000252300000000 ] - [ 0.0002292800000000, -0.0007418600000000, 0.0005062700000000 ] - [ -0.0007462000000000, -0.0002710400000000, 0.0005250300000000 ] - [ 0.0001733700000000, 0.0004291200000000, -0.0003545400000000 ] - [ -0.0000644200000000, 0.0000481200000000, 0.0000346000000000 ] - [ -0.0006364400000000, 0.0002954300000000, -0.0008732900000000 ] - [ 0.0000822800000000, 0.0001080400000000, 0.0000753300000000 ] - [ 0.0007607700000000, -0.0009679400000000, 0.0008423400000000 ] - [ -0.0000999800000000, 0.0000354100000000, -0.0000780900000000 ] - [ -0.0017255200000000, -0.0017033800000000, 0.0016602400000000 ] - [ 0.0001759800000000, 0.0000435700000000, -0.0000907300000000 ] - [ -0.0002915300000000, -0.0004919600000000, -0.0002889700000000 ] - [ 0.0007376300000000, -0.0007558600000000, -0.0006105900000000 ] - [ 0.0035842600000000, 0.0033354300000000, -0.0050319000000000 ] - [ -0.0001488700000000, -0.0000425100000000, 0.0000330600000000 ] - [ -0.0169779500000000, 0.0018152600000000, 0.0255174900000000 ] - [ -0.0000027900000000, 0.0000117800000000, -0.0001086700000000 ] - [ 0.0000051700000000, -0.0001471600000000, 0.0008345600000000 ] - [ -0.0000929800000000, 0.0005501700000000, 0.0005298200000000 ] - [ 0.0066341200000000, 0.0048035300000000, 0.0055778200000000 ] - [ -0.0000139300000000, -0.0001028700000000, 0.0000884100000000 ] - [ -0.0003702900000000, 0.0002149300000000, -0.0009465600000000 ] - [ 0.0002495100000000, -0.0001029500000000, -0.0001161800000000 ] - [ -0.0000959600000000, 0.0001624500000000, 0.0009825400000000 ] - [ -0.0001932300000000, -0.0002272300000000, 0.0003713300000000 ] - [ -0.0000373900000000, -0.0000315800000000, -0.0001063300000000 ] - [ 0.0000659400000000, -0.0000189000000000, -0.0000874700000000 ] - [ -0.0048466400000000, -0.0049580400000000, -0.0110965200000000 ] - [ -0.0000983200000000, 0.0004200600000000, -0.0005565900000000 ] - [ 0.0044456200000000, -0.0071997700000000, 0.0069906000000000 ] - [ -0.0000028500000000, 0.0000271900000000, 0.0000277200000000 ] - [ 0.0016766500000000, 0.0146680800000000, -0.0940430400000000 ] - [ -0.0000359800000000, 0.0000382000000000, -0.0000053200000000 ] - [ -0.0010313600000000, 0.0001224500000000, 0.0011119900000000 ] - [ 0.0003050900000000, -0.0001226200000000, 0.0002168000000000 ] - [ 0.0003931900000000, -0.0000795000000000, 0.0013167900000000 ] - [ 0.0000395800000000, -0.0000076300000000, 0.0001470500000000 ] - [ 0.0051894300000000, -0.0051607100000000, 0.0002982700000000 ] - [ -0.0000238200000000, -0.0000688700000000, -0.0002501700000000 ] - [ -0.0005143300000000, -0.0003368900000000, 0.0003821600000000 ] - [ 0.0000825500000000, -0.0000124400000000, 0.0000582700000000 ] - [ -0.0031010300000000, -0.0033631200000000, -0.0031979200000000 ] - [ -0.0000827400000000, 0.0000417100000000, -0.0000174000000000 ] - [ 0.0005864400000000, 0.0007433500000000, -0.0000477000000000 ] - [ -0.0002718400000000, 0.0002500300000000, -0.0003109200000000 ] - [ 0.0010473900000000, 0.0000457200000000, 0.0059268600000000 ] - [ -0.0000232700000000, -0.0000208600000000, 0.0001273000000000 ] - [ -0.0015924200000000, 0.0048199300000000, -0.0031208300000000 ] - [ 0.0000162200000000, 0.0000293400000000, 0.0000559700000000 ] - [ -0.0002026100000000, -0.0000276100000000, 0.0000922100000000 ] - [ 0.0008932100000000, 0.0000014500000000, 0.0000906900000000 ] - [ -0.0006419400000000, -0.0009571800000000, 0.0017153200000000 ] - [ 0.0002422600000000, -0.0000428500000000, 0.0001023200000000 ] - [ 0.0001470100000000, -0.0002376700000000, -0.0001581100000000 ] - [ 0.0000584200000000, 0.0000292300000000, -0.0001173300000000 ] - [ -0.0032972800000000, 0.0085157700000000, 0.0072253100000000 ] - [ 0.0000666600000000, -0.0000736100000000, 0.0000685800000000 ] - [ 0.0005689600000000, 0.0002213500000000, -0.0008994100000000 ] - [ -0.0000253100000000, 0.0001016600000000, -0.0000567200000000 ] - [ 0.0004908100000000, 0.0001337600000000, -0.0002359500000000 ] - [ -0.0024218100000000, -0.0002358100000000, -0.0002412600000000 ] - [ 0.0001538700000000, 0.0013390800000000, 0.0020626900000000 ] - [ -0.0000637700000000, -0.0000456200000000, 0.0000270600000000 ] - [ 0.0057624300000000, -0.0013127200000000, -0.0028046200000000 ] - [ -0.0000171200000000, 0.0000105400000000, 0.0001927500000000 ] - [ -0.0047333300000000, -0.0061399600000000, 0.0001682300000000 ] - [ 0.0000986300000000, 0.0000206500000000, 0.0000137800000000 ] - [ -0.0001093000000000, -0.0024933900000000, 0.0028710000000000 ] - [ -0.0000364300000000, -0.0000393400000000, 0.0000465600000000 ] - [ 0.0000979600000000, -0.0000507500000000, -0.0000991600000000 ] - [ -0.0001203900000000, 0.0000215800000000, -0.0000755400000000 ] - [ -0.0004397500000000, 0.0004094600000000, 0.0003753800000000 ] - [ 0.0007791000000000, -0.0001821800000000, -0.0002071100000000 ] - [ -0.0004895300000000, 0.0000232800000000, -0.0007711400000000 ] - [ 0.0000230900000000, 0.0000395700000000, 0.0000509700000000 ] - [ 0.0055977100000000, 0.0008885700000000, 0.0078290300000000 ] - [ -0.0001239600000000, 0.0000878800000000, -0.0000518400000000 ] - [ -0.0007636800000000, 0.0013652200000000, 0.0015144000000000 ] - [ 0.0000780300000000, -0.0000440300000000, 0.0000328500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0070726900000000, 0.0031175600000000, -0.0024364600000000 ] - [ -0.0000502800000000, -0.0000161500000000, -0.0000764200000000 ] - [ -0.0005154000000000, -0.0001407300000000, 0.0013046100000000 ] - [ -0.0000628100000000, -0.0000963400000000, 0.0002506800000000 ] - [ -0.0007239100000000, 0.0012361600000000, 0.0033545200000000 ] - [ 0.0000017100000000, 0.0000294400000000, 0.0000939600000000 ] - [ -0.0001849400000000, -0.0009523700000000, -0.0009383600000000 ] - [ 0.0001438500000000, -0.0000411600000000, -0.0001949800000000 ] - [ 0.0002026100000000, -0.0003166500000000, 0.0009658200000000 ] - [ 0.0001619000000000, -0.0001004400000000, 0.0004588300000000 ] - [ -0.0002733500000000, -0.0005011500000000, -0.0004905500000000 ] - [ 0.0000583700000000, 0.0000184600000000, -0.0000786300000000 ] - [ 0.0025756000000000, -0.0021029200000000, -0.0107558900000000 ] - [ -0.0000861200000000, -0.0000969300000000, -0.0003528900000000 ] - [ 0.0018061700000000, 0.0015683800000000, 0.0038344900000000 ] - [ 0.0000117000000000, 0.0000303000000000, 0.0000679900000000 ] - [ 0.0016878900000000, -0.0014456400000000, -0.0018705400000000 ] - [ -0.0000948400000000, 0.0000222700000000, 0.0000112700000000 ] - [ 0.0005607800000000, -0.0044421900000000, -0.0121466700000000 ] - [ -0.0000477600000000, -0.0001372000000000, -0.0001329400000000 ] - [ -0.0001008700000000, 0.0004231500000000, 0.0003933300000000 ] - [ 0.0000780700000000, -0.0000046900000000, -0.0000103200000000 ] - [ 0.0004902300000000, -0.0004574100000000, 0.0009252200000000 ] - [ -0.0006797800000000, -0.0005006100000000, 0.0004381800000000 ] - [ -0.0002830100000000, -0.0003633400000000, -0.0002559400000000 ] - [ 0.0005276500000000, -0.0001043800000000, -0.0001545500000000 ] - [ -0.0030786600000000, -0.0040395600000000, -0.0084160500000000 ] - [ 0.0000513600000000, 0.0000052300000000, 0.0000014500000000 ] - [ 0.0004021200000000, -0.0000275200000000, 0.0004497900000000 ] - [ -0.0001273100000000, 0.0000662000000000, -0.0000223200000000 ] - [ 0.0007400400000000, 0.0032663800000000, 0.0053374400000000 ] - [ -0.0000338100000000, -0.0000157100000000, -0.0000174500000000 ] - [ 0.0018335400000000, 0.0113123100000000, -0.0233674800000000 ] - [ 0.0000111700000000, -0.0000691700000000, -0.0000318700000000 ] - [ 0.0001312200000000, 0.0001065500000000, 0.0001140000000000 ] - [ 0.0004216700000000, 0.0003277900000000, 0.0004937400000000 ] - [ 0.0020588000000000, -0.0015440200000000, 0.0014224000000000 ] - [ -0.0000110100000000, 0.0000058700000000, 0.0001010900000000 ] - [ 0.0000906100000000, 0.0001101600000000, -0.0009440000000000 ] - [ 0.0001369700000000, 0.0000769800000000, -0.0000970600000000 ] - [ -0.0004443100000000, -0.0002675500000000, 0.0022701200000000 ] - [ -0.0001135300000000, 0.0001601900000000, 0.0000862200000000 ] - [ -0.0002450000000000, 0.0003861300000000, -0.0002747500000000 ] - [ 0.0000559900000000, -0.0000106300000000, -0.0000403800000000 ] - [ -0.0008218800000000, 0.0004835500000000, -0.0007059800000000 ] - [ -0.0004503900000000, -0.0001236100000000, -0.0009756800000000 ] - [ -0.0019809400000000, -0.0017213200000000, 0.0015558100000000 ] - [ 0.0000262000000000, 0.0000532300000000, 0.0000347700000000 ] - [ -0.0014220900000000, 0.0048746300000000, -0.0082453100000000 ] - [ 0.0000092400000000, 0.0000056300000000, 0.0000201200000000 ] - [ -0.0002584300000000, 0.0007088700000000, -0.0005050100000000 ] - [ 0.0007209100000000, 0.0002472800000000, -0.0005264200000000 ] - [ -0.0001508200000000, -0.0004501600000000, 0.0003596700000000 ] - [ 0.0000929200000000, -0.0000699300000000, -0.0000330300000000 ] - [ 0.0006664900000000, -0.0002794900000000, 0.0008736500000000 ] - [ -0.0000618800000000, -0.0000954300000000, -0.0000841300000000 ] - [ -0.0007344300000000, 0.0009501800000000, -0.0008428700000000 ] - [ 0.0001266100000000, -0.0000553700000000, 0.0000761600000000 ] - [ 0.0017523400000000, 0.0017259800000000, -0.0016584300000000 ] - [ -0.0001573200000000, -0.0000278500000000, 0.0000979600000000 ] - [ 0.0002642200000000, 0.0005212300000000, 0.0002886400000000 ] - [ -0.0007686600000000, 0.0007788200000000, 0.0006115000000000 ] - [ -0.0037031800000000, -0.0033579400000000, 0.0050143200000000 ] - [ 0.0000364000000000, 0.0000450400000000, -0.0000569100000000 ] - [ 0.0172354800000000, -0.0018140100000000, -0.0259717700000000 ] - [ -0.0000192300000000, -0.0000229400000000, 0.0000628400000000 ] - [ -0.0000297800000000, 0.0001629200000000, -0.0007880600000000 ] - [ 0.0000729100000000, -0.0005387900000000, -0.0004865600000000 ] - [ -0.0066046100000000, -0.0047857100000000, -0.0056430000000000 ] - [ 0.0000349300000000, 0.0001134000000000, -0.0001373500000000 ] - [ 0.0003901600000000, -0.0002265600000000, 0.0009926500000000 ] - [ -0.0002275300000000, 0.0000878300000000, 0.0001644800000000 ] - [ 0.0000987100000000, -0.0001412300000000, -0.0009376000000000 ] - [ 0.0002151600000000, 0.0002424000000000, -0.0003248400000000 ] - [ 0.0000599700000000, 0.0000190000000000, 0.0000603900000000 ] - [ -0.0000441900000000, 0.0000062700000000, 0.0000438900000000 ] - [ 0.0049320400000000, 0.0049590400000000, 0.0111568900000000 ] - [ 0.0000850500000000, -0.0004361800000000, 0.0006035800000000 ] - [ -0.0044647400000000, 0.0072066600000000, -0.0070463500000000 ] - [ -0.0000164500000000, -0.0000137300000000, -0.0000716900000000 ] - [ -0.0023004500000000, -0.0152780400000000, 0.0953222100000000 ] - [ -0.0000471200000000, 0.0000484600000000, 0.0000335000000000 ] - [ 0.0009932900000000, -0.0001595700000000, -0.0013044600000000 ] - [ -0.0003280200000000, 0.0000866600000000, -0.0004037300000000 ] - [ -0.0003756800000000, 0.0000490200000000, -0.0011359300000000 ] - [ -0.0000203500000000, -0.0000206600000000, 0.0000395200000000 ] - [ -0.0051898800000000, 0.0052022100000000, -0.0004431200000000 ] - [ 0.0000425900000000, 0.0001028500000000, 0.0000698100000000 ] - [ 0.0005346300000000, 0.0003108300000000, -0.0005693100000000 ] - [ -0.0000599300000000, -0.0000148800000000, -0.0002470100000000 ] - [ 0.0031007300000000, 0.0033762300000000, 0.0034199100000000 ] - [ 0.0001064500000000, -0.0000121300000000, 0.0002006500000000 ] - [ -0.0006071400000000, -0.0006977100000000, -0.0001313000000000 ] - [ 0.0002525600000000, -0.0002152200000000, 0.0001233800000000 ] - [ -0.0010376500000000, -0.0000810800000000, -0.0057133400000000 ] - [ 0.0000043400000000, -0.0000175400000000, 0.0000560900000000 ] - [ 0.0015566800000000, -0.0047647700000000, 0.0033413900000000 ] - [ -0.0000375100000000, 0.0000035900000000, 0.0001311300000000 ] - [ 0.0001089400000000, -0.0000577700000000, -0.0001181200000000 ] - [ -0.0009836500000000, -0.0000906600000000, -0.0001163200000000 ] - [ 0.0007292500000000, 0.0008728500000000, -0.0016972700000000 ] - [ -0.0001600800000000, -0.0000485000000000, -0.0000749600000000 ] - [ -0.0000636900000000, 0.0003294100000000, 0.0001294200000000 ] - [ 0.0000338200000000, 0.0000657100000000, 0.0000905600000000 ] - [ 0.0033640900000000, -0.0085134900000000, -0.0072293300000000 ] - [ 0.0000215100000000, -0.0000146900000000, -0.0001024200000000 ] - [ -0.0004814900000000, -0.0001277100000000, 0.0009289500000000 ] - [ 0.0001093700000000, -0.0000105700000000, 0.0000816700000000 ] - [ -0.0005745500000000, -0.0000461800000000, 0.0002209100000000 ] - [ 0.0023447600000000, 0.0003222300000000, 0.0002167700000000 ] - [ -0.0002406900000000, -0.0014462000000000, -0.0020470000000000 ] - [ -0.0000238300000000, -0.0000464400000000, -0.0000064200000000 ] - [ -0.0057467300000000, 0.0013941000000000, 0.0028594000000000 ] - [ 0.0000652500000000, 0.0000665900000000, -0.0001075100000000 ] - [ 0.0047843700000000, 0.0060624300000000, -0.0003018600000000 ] - [ -0.0000485900000000, -0.0000995000000000, -0.0000971100000000 ] - [ 0.0000754800000000, 0.0024315400000000, -0.0028066000000000 ] - [ -0.0000004200000000, -0.0000381300000000, 0.0000433100000000 ] - [ -0.0001500800000000, 0.0001371600000000, 0.0000119000000000 ] - [ 0.0000765100000000, 0.0000611800000000, -0.0000109500000000 ] - [ 0.0003947000000000, -0.0004995600000000, -0.0004716200000000 ] - [ -0.0008258400000000, 0.0001037000000000, 0.0001210100000000 ] - [ 0.0004493000000000, 0.0000607500000000, 0.0008582200000000 ] - [ -0.0000678300000000, 0.0000432400000000, 0.0000400800000000 ] - [ -0.0056440100000000, -0.0008350700000000, -0.0080341800000000 ] - [ 0.0001696000000000, -0.0000135700000000, -0.0000292500000000 ] - [ 0.0008162000000000, -0.0014520000000000, -0.0014371600000000 ] - [ -0.0000330600000000, -0.0000358700000000, 0.0000515500000000 ]- atom: 83 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005691900000000, 0.0001039400000000, -0.0003842000000000 ] - [ 0.0005039800000000, -0.0002386400000000, -0.0000909800000000 ] - [ 0.0081171700000000, -0.0018843800000000, -0.0020136400000000 ] - [ -0.0005037300000000, -0.0000484500000000, 0.0002726800000000 ] - [ -0.0007351500000000, -0.0000353200000000, 0.0003269700000000 ] - [ -0.0015010400000000, 0.0015572300000000, 0.0023833200000000 ] - [ 0.0007261400000000, -0.0000400200000000, -0.0000763200000000 ] - [ -0.0004983100000000, -0.0000817500000000, -0.0003156000000000 ] - [ 0.0038501800000000, -0.0008701000000000, 0.0026792200000000 ] - [ -0.0005628100000000, 0.0000668200000000, -0.0002500700000000 ] - [ -0.0002476300000000, -0.0001252000000000, 0.0001298200000000 ] - [ 0.0000821500000000, 0.0003009900000000, -0.0005380300000000 ] - [ 0.0010680700000000, -0.0001446200000000, -0.0015208600000000 ] - [ -0.0005750500000000, 0.0000002300000000, 0.0001822800000000 ] - [ -0.0005837900000000, 0.0001244100000000, -0.0002034000000000 ] - [ -0.0017595300000000, -0.0017407900000000, -0.0007993600000000 ] - [ -0.0008009900000000, 0.0004556300000000, 0.0003197800000000 ] - [ 0.0005209900000000, -0.0002867000000000, -0.0004597400000000 ] - [ 0.0102827000000000, 0.0034359500000000, -0.0001841700000000 ] - [ -0.0009266600000000, -0.0003269000000000, -0.0002734900000000 ] - [ -0.0003575300000000, 0.0001856200000000, -0.0002355500000000 ] - [ 0.0000807900000000, 0.0000061400000000, 0.0001233300000000 ] - [ 0.0041494300000000, 0.0014784000000000, -0.0017670600000000 ] - [ -0.0006413700000000, -0.0002401500000000, 0.0002388500000000 ] - [ 0.0013825400000000, -0.0003918700000000, -0.0002236900000000 ] - [ -0.0006271200000000, 0.0002328700000000, 0.0002161800000000 ] - [ -0.0007734200000000, -0.0002409600000000, 0.0000670400000000 ] - [ -0.0020342400000000, -0.0012774700000000, -0.0019567600000000 ] - [ -0.0000241900000000, 0.0000843600000000, -0.0002974800000000 ] - [ -0.0005800400000000, 0.0001451100000000, -0.0001308000000000 ] - [ -0.0008544200000000, -0.0001113200000000, -0.0007129300000000 ] - [ -0.0003754200000000, -0.0004102400000000, -0.0000884700000000 ] - [ -0.0003968300000000, 0.0000442000000000, -0.0003373500000000 ] - [ -0.0005114200000000, -0.0000511700000000, 0.0000272800000000 ] - [ 0.0023534600000000, 0.0011351300000000, 0.0007171900000000 ] - [ -0.0006447100000000, -0.0001555800000000, -0.0000975300000000 ] - [ -0.0007424300000000, 0.0002542500000000, -0.0000700800000000 ] - [ -0.0055489200000000, 0.0077381300000000, -0.0028488500000000 ] - [ 0.0003833200000000, 0.0004505600000000, 0.0000830400000000 ] - [ -0.0005155000000000, -0.0001913300000000, -0.0000711200000000 ] - [ 0.0033733300000000, -0.0069863700000000, -0.0052975000000000 ] - [ -0.0008614700000000, 0.0002730400000000, 0.0002823900000000 ] - [ -0.0005975500000000, -0.0002011500000000, -0.0000578400000000 ] - [ 0.0008449100000000, 0.0002746300000000, -0.0001544100000000 ] - [ 0.0022419100000000, -0.0009034300000000, -0.0001210000000000 ] - [ -0.0007400800000000, 0.0002395500000000, -0.0001171000000000 ] - [ -0.0001578600000000, 0.0002201600000000, 0.0000895800000000 ] - [ -0.0007406700000000, -0.0002769900000000, 0.0000766100000000 ] - [ -0.0011732600000000, 0.0011430900000000, 0.0001093000000000 ] - [ -0.0004858400000000, 0.0001239200000000, -0.0002441300000000 ] - [ 0.0088560300000000, 0.0040985800000000, -0.0026060100000000 ] - [ -0.0005861200000000, -0.0002600500000000, 0.0002564100000000 ] - [ -0.0004655600000000, 0.0000077300000000, 0.0000657900000000 ] - [ 0.0005236600000000, 0.0007066900000000, 0.0005904000000000 ] - [ -0.0006008000000000, -0.0015315000000000, -0.0012259400000000 ] - [ -0.0004126200000000, -0.0000334300000000, -0.0000752600000000 ] - [ 0.0005623400000000, -0.0006937300000000, 0.0006387700000000 ] - [ -0.0006815400000000, 0.0003830600000000, -0.0003514600000000 ] - [ -0.0005334900000000, -0.0003128100000000, 0.0003004800000000 ] - [ 0.0018514100000000, 0.0026043300000000, -0.0023659700000000 ] - [ 0.0034619800000000, -0.0033687900000000, -0.0002547300000000 ] - [ -0.0005093900000000, 0.0001798200000000, 0.0001741500000000 ] - [ -0.0007505500000000, -0.0001319400000000, -0.0000202500000000 ] - [ -0.0008335700000000, -0.0001914600000000, 0.0014691500000000 ] - [ 0.0005366500000000, 0.0001819900000000, 0.0003876000000000 ] - [ 0.0005865600000000, 0.0007339200000000, -0.0004440000000000 ] - [ -0.0043417800000000, -0.0003770000000000, 0.0046716700000000 ] - [ 0.0005637100000000, 0.0000015400000000, -0.0001024800000000 ] - [ 0.0006916800000000, 0.0000839900000000, -0.0001400200000000 ] - [ 0.0058352900000000, -0.0053756100000000, 0.0027767900000000 ] - [ -0.0008244200000000, 0.0003144600000000, 0.0000668000000000 ] - [ 0.0006383100000000, -0.0001970200000000, 0.0002497500000000 ] - [ -0.0051441700000000, 0.0083470500000000, 0.0045312100000000 ] - [ 0.0006889500000000, -0.0000644700000000, 0.0000270800000000 ] - [ 0.0004778800000000, -0.0000047600000000, -0.0000227000000000 ] - [ -0.0003861700000000, -0.0003381300000000, 0.0001703300000000 ] - [ -0.0085515100000000, -0.0051625200000000, 0.0004089600000000 ] - [ 0.0007147300000000, 0.0000806600000000, -0.0000321000000000 ] - [ 0.0007199300000000, -0.0008068700000000, 0.0005625500000000 ] - [ 0.0006428200000000, 0.0005256700000000, 0.0014021800000000 ] - [ 0.0004267400000000, 0.0000510400000000, -0.0010051500000000 ] - [ 0.0008346900000000, 0.0004023900000000, 0.0003323300000000 ] - [ -0.0341107000000000, -0.0007146500000000, -0.0015301400000000 ] - [ 0.0004486300000000, -0.0000201600000000, -0.0000390000000000 ] - [ 0.0003905700000000, 0.0000316700000000, 0.0002389400000000 ] - [ -0.0008463900000000, -0.0007713500000000, -0.0004935300000000 ] - [ -0.0000611700000000, -0.0000993300000000, 0.0006471800000000 ] - [ 0.0004030900000000, -0.0000291400000000, -0.0001252100000000 ] - [ 0.0000112700000000, 0.0002312500000000, -0.0003591400000000 ] - [ 0.0004808700000000, -0.0000532100000000, -0.0002051600000000 ] - [ 0.0004026300000000, 0.0000637600000000, 0.0001471200000000 ] - [ -0.0005891000000000, 0.0000509700000000, 0.0009229800000000 ] - [ -0.0004160800000000, 0.0000684300000000, 0.0001042700000000 ] - [ 0.0003870400000000, 0.0000581100000000, 0.0000100400000000 ] - [ 0.0021339800000000, -0.0000164700000000, 0.0003820800000000 ] - [ 0.0021057700000000, 0.0002471100000000, -0.0006605600000000 ] - [ 0.0000198800000000, -0.0001259500000000, -0.0000666200000000 ] - [ 0.0000205200000000, 0.0001958400000000, 0.0002913800000000 ] - [ -0.0007606900000000, 0.0059948000000000, 0.0015607200000000 ] - [ 0.0007108600000000, -0.0000915200000000, -0.0000425600000000 ] - [ 0.0008114300000000, 0.0000440200000000, 0.0000474700000000 ] - [ 0.0009614200000000, -0.0067208100000000, -0.0051553400000000 ] - [ 0.0001368900000000, 0.0003460100000000, 0.0003629000000000 ] - [ 0.0003983500000000, -0.0000344800000000, 0.0000152600000000 ] - [ 0.0050887800000000, 0.0067486900000000, -0.0031309500000000 ] - [ 0.0013390600000000, 0.0000609400000000, -0.0001150500000000 ] - [ 0.0007427100000000, -0.0000042100000000, -0.0000559100000000 ] - [ -0.0010887300000000, -0.0003550300000000, 0.0005361000000000 ] - [ -0.0013699200000000, -0.0001983800000000, -0.0010550300000000 ] - [ 0.0007129200000000, 0.0001125900000000, -0.0000026100000000 ] - [ 0.0009442100000000, -0.0012543300000000, 0.0006157100000000 ] - [ 0.0004761000000000, -0.0000027900000000, -0.0002500100000000 ] - [ 0.0007035800000000, 0.0000971800000000, -0.0000257900000000 ] - [ 0.0028048800000000, 0.0013892300000000, 0.0051554600000000 ] - [ 0.0006131100000000, -0.0047730000000000, -0.0038372800000000 ] - [ 0.0006500600000000, -0.0000849900000000, -0.0000178200000000 ] - [ 0.0010180200000000, 0.0002380600000000, 0.0003408000000000 ] - [ 0.0004942200000000, -0.0000798100000000, -0.0003414600000000 ] - [ -0.0011940600000000, 0.0003387600000000, 0.0004361700000000 ] - [ 0.0005440200000000, -0.0000502400000000, -0.0000758900000000 ] - [ -0.0038123300000000, -0.0027394600000000, 0.0020436900000000 ] - [ 0.0006727300000000, 0.0000061200000000, -0.0000892000000000 ] - [ 0.0000047600000000, 0.0000094500000000, -0.0000570600000000 ] - [ 0.0006361700000000, -0.0005065700000000, 0.0005057200000000 ] - [ 0.0010138200000000, -0.0010767600000000, 0.0071902800000000 ] - [ 0.0005746600000000, 0.0001242200000000, 0.0000062800000000 ] - [ 0.0006211500000000, -0.0001606400000000, 0.0000481300000000 ] - [ -0.0005335600000000, 0.0008398100000000, -0.0006990600000000 ]- atom: 83 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005390600000000, -0.0001446100000000, 0.0004201700000000 ] - [ -0.0005487300000000, 0.0002067300000000, 0.0001181100000000 ] - [ -0.0081169900000000, 0.0017753000000000, 0.0020323200000000 ] - [ 0.0004731000000000, 0.0000847900000000, -0.0003073800000000 ] - [ 0.0007717100000000, 0.0000682700000000, -0.0003051500000000 ] - [ 0.0015504300000000, -0.0015365900000000, -0.0023695900000000 ] - [ -0.0006907000000000, 0.0000133100000000, 0.0000589900000000 ] - [ 0.0005342800000000, 0.0000471700000000, 0.0002863900000000 ] - [ -0.0038168800000000, 0.0009143600000000, -0.0026974400000000 ] - [ 0.0006039700000000, -0.0000357500000000, 0.0002292000000000 ] - [ 0.0002913600000000, 0.0000951200000000, -0.0001069500000000 ] - [ -0.0000512400000000, -0.0003383700000000, 0.0005740600000000 ] - [ -0.0010892200000000, 0.0001010500000000, 0.0014704000000000 ] - [ 0.0005459800000000, -0.0000376700000000, -0.0002141400000000 ] - [ 0.0005539600000000, -0.0000839600000000, 0.0002389400000000 ] - [ 0.0017513300000000, 0.0018065200000000, 0.0008496900000000 ] - [ 0.0006946400000000, -0.0004578800000000, -0.0003460100000000 ] - [ -0.0006385300000000, 0.0002834900000000, 0.0004352400000000 ] - [ -0.0103104400000000, -0.0033544200000000, 0.0000180400000000 ] - [ 0.0008204700000000, 0.0003312700000000, 0.0002982300000000 ] - [ 0.0004830000000000, -0.0001884900000000, 0.0002209400000000 ] - [ 0.0000257300000000, -0.0000018300000000, -0.0001496200000000 ] - [ -0.0040208400000000, -0.0014545300000000, 0.0018014200000000 ] - [ 0.0007597200000000, 0.0002408400000000, -0.0002207200000000 ] - [ -0.0012674700000000, 0.0003866600000000, 0.0002384900000000 ] - [ 0.0007395500000000, -0.0002283700000000, -0.0001927400000000 ] - [ 0.0008838900000000, 0.0002370500000000, -0.0000859700000000 ] - [ 0.0021672700000000, 0.0012841900000000, 0.0019543800000000 ] - [ -0.0000690100000000, -0.0000996500000000, 0.0003373300000000 ] - [ 0.0004728400000000, -0.0001493800000000, 0.0001546400000000 ] - [ 0.0008257600000000, 0.0000875000000000, 0.0007057300000000 ] - [ 0.0003516900000000, 0.0003917500000000, 0.0000922200000000 ] - [ 0.0004230200000000, -0.0001277700000000, 0.0003404700000000 ] - [ 0.0005341700000000, -0.0000302400000000, -0.0000212900000000 ] - [ -0.0023725500000000, -0.0010801000000000, -0.0007342100000000 ] - [ 0.0006650300000000, 0.0002370500000000, 0.0000899600000000 ] - [ 0.0007242200000000, -0.0001757600000000, 0.0000767600000000 ] - [ 0.0053676200000000, -0.0076144600000000, 0.0028199100000000 ] - [ -0.0004048300000000, -0.0005373700000000, -0.0000802300000000 ] - [ 0.0004955900000000, 0.0001077300000000, 0.0000679400000000 ] - [ -0.0032314700000000, 0.0071280100000000, 0.0053454500000000 ] - [ 0.0008440400000000, -0.0001914700000000, -0.0002886000000000 ] - [ 0.0005739600000000, 0.0001175300000000, 0.0000631600000000 ] - [ -0.0008753300000000, -0.0003613400000000, 0.0001620400000000 ] - [ -0.0022453700000000, 0.0008332500000000, 0.0001168100000000 ] - [ 0.0007598300000000, -0.0003179100000000, 0.0001101600000000 ] - [ 0.0001822600000000, -0.0001398800000000, -0.0000827200000000 ] - [ 0.0007586500000000, 0.0003547600000000, -0.0000660500000000 ] - [ 0.0011308900000000, -0.0010972500000000, -0.0001096100000000 ] - [ 0.0004562000000000, -0.0000970900000000, 0.0002413500000000 ] - [ -0.0089197900000000, -0.0041746300000000, 0.0025284200000000 ] - [ 0.0005609100000000, 0.0002375600000000, -0.0002570700000000 ] - [ 0.0004921900000000, -0.0000235100000000, -0.0000629500000000 ] - [ -0.0004996100000000, -0.0007371100000000, -0.0005945200000000 ] - [ 0.0006396500000000, 0.0015797500000000, 0.0012447300000000 ] - [ 0.0004361800000000, 0.0000477400000000, 0.0000683700000000 ] - [ -0.0005360400000000, 0.0006781300000000, -0.0006462200000000 ] - [ 0.0007109700000000, -0.0004038000000000, 0.0003502800000000 ] - [ 0.0005601900000000, 0.0003338300000000, -0.0002956000000000 ] - [ -0.0018377500000000, -0.0026048700000000, 0.0023859200000000 ] - [ -0.0035211200000000, 0.0034159400000000, 0.0002904900000000 ] - [ 0.0004819100000000, -0.0001563500000000, -0.0001738700000000 ] - [ 0.0006448300000000, 0.0001356900000000, -0.0000096300000000 ] - [ 0.0007299400000000, 0.0001946300000000, -0.0015087000000000 ] - [ -0.0005635700000000, -0.0001900100000000, -0.0004281000000000 ] - [ -0.0006162300000000, -0.0007551700000000, 0.0004045500000000 ] - [ 0.0043538200000000, 0.0004104400000000, -0.0046822100000000 ] - [ -0.0005847500000000, 0.0000100000000000, 0.0001475500000000 ] - [ -0.0006704900000000, -0.0000701700000000, 0.0000978500000000 ] - [ -0.0058893300000000, 0.0054452300000000, -0.0028551700000000 ] - [ 0.0008466700000000, -0.0003254000000000, -0.0000223400000000 ] - [ -0.0006186200000000, 0.0001842500000000, -0.0002034700000000 ] - [ 0.0051160400000000, -0.0083608000000000, -0.0044901700000000 ] - [ -0.0006730100000000, 0.0000774300000000, 0.0000189200000000 ] - [ -0.0004604800000000, -0.0000088500000000, -0.0000233800000000 ] - [ 0.0004148800000000, 0.0003307600000000, -0.0002146400000000 ] - [ 0.0085356600000000, 0.0051521100000000, -0.0002549500000000 ] - [ -0.0007345400000000, -0.0000889500000000, 0.0000757800000000 ] - [ -0.0007417700000000, 0.0008066000000000, -0.0005934700000000 ] - [ -0.0006615100000000, -0.0005231600000000, -0.0014652100000000 ] - [ -0.0005270600000000, 0.0000415500000000, 0.0010163700000000 ] - [ -0.0009231400000000, -0.0003173600000000, -0.0003072300000000 ] - [ 0.0340581100000000, 0.0005453300000000, 0.0014530300000000 ] - [ -0.0004704600000000, -0.0000160800000000, -0.0001462700000000 ] - [ -0.0003727900000000, -0.0000634000000000, -0.0000524900000000 ] - [ 0.0008755600000000, 0.0007482400000000, 0.0006851800000000 ] - [ 0.0000797600000000, 0.0001250900000000, -0.0008296100000000 ] - [ -0.0003861400000000, 0.0000635200000000, -0.0000561800000000 ] - [ 0.0000031800000000, -0.0002558500000000, 0.0001828700000000 ] - [ -0.0004612100000000, 0.0000246700000000, 0.0000179800000000 ] - [ -0.0003858700000000, -0.0000296000000000, 0.0000358900000000 ] - [ 0.0006171000000000, -0.0000193500000000, -0.0007461200000000 ] - [ 0.0003953200000000, -0.0000212000000000, -0.0002909100000000 ] - [ -0.0004088500000000, -0.0000233800000000, -0.0001980800000000 ] - [ -0.0021254000000000, -0.0000161700000000, -0.0001854300000000 ] - [ -0.0021543400000000, -0.0002848800000000, 0.0008514300000000 ] - [ -0.0000415400000000, 0.0001624700000000, 0.0002496700000000 ] - [ -0.0000391600000000, -0.0001644300000000, -0.0001068700000000 ] - [ 0.0007135200000000, -0.0060898600000000, -0.0015877500000000 ] - [ -0.0007998300000000, 0.0000007800000000, 0.0000161000000000 ] - [ -0.0007317900000000, -0.0001307700000000, -0.0000195100000000 ] - [ -0.0008596600000000, 0.0066742800000000, 0.0052205800000000 ] - [ -0.0000610800000000, -0.0002630700000000, -0.0003998200000000 ] - [ -0.0003060200000000, 0.0001292100000000, -0.0000426600000000 ] - [ -0.0049728700000000, -0.0067616100000000, 0.0030729800000000 ] - [ -0.0012580300000000, -0.0001496000000000, 0.0000830100000000 ] - [ -0.0006570600000000, 0.0000972200000000, 0.0000810800000000 ] - [ 0.0011837900000000, 0.0004498600000000, -0.0005150900000000 ] - [ 0.0013010400000000, 0.0002821000000000, 0.0010311200000000 ] - [ -0.0008052400000000, -0.0000255200000000, -0.0000264400000000 ] - [ -0.0010354100000000, 0.0011468300000000, -0.0005820400000000 ] - [ -0.0005646900000000, -0.0000897900000000, 0.0002748700000000 ] - [ -0.0006628900000000, -0.0000208600000000, 0.0001132200000000 ] - [ -0.0027918400000000, -0.0013326300000000, -0.0051412900000000 ] - [ -0.0006038600000000, 0.0046833900000000, 0.0037484500000000 ] - [ -0.0006036100000000, 0.0000066600000000, -0.0000658400000000 ] - [ -0.0010724900000000, -0.0003146200000000, -0.0002496100000000 ] - [ -0.0005336900000000, 0.0000040400000000, 0.0004330000000000 ] - [ 0.0011543700000000, -0.0002531900000000, -0.0005295100000000 ] - [ -0.0005922300000000, 0.0001324500000000, -0.0000101200000000 ] - [ 0.0038082600000000, 0.0026325000000000, -0.0021202600000000 ] - [ -0.0007185500000000, -0.0000839000000000, 0.0000019100000000 ] - [ -0.0000498900000000, 0.0000707900000000, 0.0001408600000000 ] - [ -0.0006825900000000, 0.0005919300000000, -0.0004192600000000 ] - [ -0.0010109600000000, 0.0011405600000000, -0.0072447900000000 ] - [ -0.0005322700000000, -0.0000489700000000, -0.0000884700000000 ] - [ -0.0005804600000000, 0.0000821900000000, 0.0000379500000000 ] - [ 0.0005921100000000, -0.0009283800000000, 0.0007924200000000 ]- atom: 83 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000730700000000, 0.0002137400000000, -0.0001508400000000 ] - [ -0.0004169200000000, 0.0004058100000000, -0.0003110600000000 ] - [ -0.0044384200000000, 0.0118118300000000, 0.0030145500000000 ] - [ -0.0000901700000000, 0.0000776100000000, 0.0000204800000000 ] - [ -0.0007925200000000, -0.0001795600000000, 0.0003803500000000 ] - [ 0.0012116100000000, -0.0011044600000000, -0.0014634400000000 ] - [ -0.0002614800000000, -0.0010347000000000, -0.0004741500000000 ] - [ 0.0000613200000000, -0.0000630000000000, -0.0000064700000000 ] - [ -0.0026761900000000, -0.0077088100000000, -0.0050331200000000 ] - [ 0.0000667500000000, -0.0000568900000000, -0.0000005200000000 ] - [ 0.0000119100000000, -0.0003030000000000, 0.0000786100000000 ] - [ -0.0000964400000000, -0.0003750900000000, 0.0004666800000000 ] - [ 0.0001521600000000, 0.0012875500000000, 0.0007467400000000 ] - [ 0.0000216900000000, 0.0000545500000000, 0.0000208300000000 ] - [ 0.0004309500000000, 0.0003624000000000, 0.0003015400000000 ] - [ -0.0022542200000000, -0.0003218400000000, -0.0008508500000000 ] - [ 0.0004205300000000, -0.0003502400000000, -0.0003690000000000 ] - [ -0.0008929000000000, -0.0005138200000000, -0.0005125600000000 ] - [ 0.0044828000000000, 0.0099625200000000, 0.0023059600000000 ] - [ 0.0001493300000000, 0.0001713600000000, 0.0001236600000000 ] - [ 0.0007090900000000, -0.0006724700000000, 0.0004379300000000 ] - [ -0.0000342000000000, -0.0004156200000000, 0.0003037200000000 ] - [ 0.0003616600000000, 0.0002794100000000, -0.0044855000000000 ] - [ 0.0001077300000000, 0.0000487100000000, -0.0000604000000000 ] - [ 0.0009265100000000, -0.0018291700000000, -0.0012873300000000 ] - [ 0.0001594600000000, -0.0001153400000000, -0.0000754200000000 ] - [ -0.0004153400000000, 0.0001396100000000, 0.0002615400000000 ] - [ 0.0013103500000000, 0.0009644400000000, 0.0013278200000000 ] - [ 0.0036854200000000, -0.0041353600000000, 0.0033292100000000 ] - [ -0.0000990800000000, -0.0000226600000000, 0.0000587200000000 ] - [ 0.0006258700000000, 0.0011808900000000, 0.0006129800000000 ] - [ -0.0000151300000000, 0.0005216800000000, 0.0001942900000000 ] - [ -0.0005418200000000, 0.0006840600000000, -0.0002450800000000 ] - [ -0.0000602500000000, 0.0001551800000000, 0.0000672400000000 ] - [ -0.0032700000000000, -0.0045578500000000, -0.0007487100000000 ] - [ 0.0001013300000000, 0.0000282700000000, 0.0000392900000000 ] - [ -0.0001964100000000, 0.0002406900000000, -0.0000610400000000 ] - [ 0.0069576700000000, -0.0003968900000000, 0.0023928400000000 ] - [ -0.0001288900000000, -0.0013102600000000, -0.0003250000000000 ] - [ -0.0001028600000000, -0.0001857800000000, -0.0000013600000000 ] - [ -0.0032354900000000, 0.0020814100000000, -0.0013314800000000 ] - [ 0.0002079700000000, 0.0000671500000000, -0.0001597700000000 ] - [ 0.0000551800000000, -0.0000506900000000, 0.0000141600000000 ] - [ -0.0010160900000000, -0.0012271700000000, 0.0003204400000000 ] - [ -0.0012213300000000, 0.0021221700000000, 0.0003308700000000 ] - [ 0.0000189400000000, -0.0000201700000000, 0.0000107800000000 ] - [ 0.0009807900000000, -0.0003911600000000, -0.0004779500000000 ] - [ -0.0005494700000000, -0.0005663200000000, 0.0001158800000000 ] - [ 0.0008490300000000, -0.0000196000000000, -0.0002797000000000 ] - [ -0.0004101900000000, 0.0008322700000000, -0.0004884700000000 ] - [ 0.0025363400000000, 0.0106561500000000, -0.0038453000000000 ] - [ 0.0000853700000000, 0.0001924700000000, -0.0001098200000000 ] - [ 0.0000449400000000, -0.0004235100000000, -0.0002157900000000 ] - [ 0.0005384700000000, -0.0018122300000000, -0.0009694900000000 ] - [ -0.0026881400000000, -0.0043557100000000, -0.0037783900000000 ] - [ 0.0000529200000000, -0.0001057700000000, -0.0000863900000000 ] - [ 0.0003664500000000, -0.0017361900000000, 0.0012486500000000 ] - [ 0.0002146100000000, -0.0003150100000000, 0.0001480600000000 ] - [ -0.0001164400000000, -0.0003983700000000, 0.0002915900000000 ] - [ -0.0005591800000000, -0.0019638600000000, 0.0017440700000000 ] - [ -0.0014942400000000, -0.0003225800000000, 0.0068001000000000 ] - [ 0.0000030600000000, 0.0001069000000000, 0.0000557600000000 ] - [ -0.0001302800000000, 0.0003039900000000, -0.0002571900000000 ] - [ 0.0006470900000000, 0.0009066400000000, -0.0007568000000000 ] - [ 0.0000956500000000, -0.0008505000000000, -0.0001920600000000 ] - [ -0.0000649000000000, -0.0005549600000000, 0.0003148000000000 ] - [ 0.0017778800000000, 0.0133586500000000, -0.0100444000000000 ] - [ -0.0000243600000000, -0.0000265700000000, -0.0000320700000000 ] - [ 0.0003504700000000, -0.0000222700000000, -0.0003434800000000 ] - [ -0.0032095500000000, 0.0037689400000000, -0.0021085900000000 ] - [ -0.0002345500000000, 0.0015727500000000, 0.0002894300000000 ] - [ -0.0000394800000000, 0.0002001000000000, -0.0000497500000000 ] - [ 0.0089739300000000, 0.0101207300000000, 0.0134455400000000 ] - [ -0.0000959600000000, 0.0000808100000000, 0.0000875700000000 ] - [ -0.0002096200000000, 0.0003291300000000, -0.0001754600000000 ] - [ 0.0002369500000000, 0.0010840500000000, 0.0001230000000000 ] - [ -0.0052504700000000, -0.0114358100000000, -0.0002570200000000 ] - [ -0.0000966800000000, -0.0001418100000000, 0.0000135600000000 ] - [ -0.0007897400000000, 0.0000511000000000, -0.0000464200000000 ] - [ 0.0009713300000000, 0.0001781800000000, 0.0009961200000000 ] - [ 0.0000028100000000, -0.0004278300000000, 0.0001562700000000 ] - [ -0.0002406600000000, -0.0003802200000000, -0.0000902800000000 ] - [ -0.0008255300000000, -0.0584626800000000, -0.0014434100000000 ] - [ -0.0000093900000000, -0.0001504700000000, -0.0000768200000000 ] - [ -0.0000380600000000, 0.0004060200000000, 0.0000598200000000 ] - [ 0.0007649900000000, 0.0015119200000000, 0.0004131300000000 ] - [ -0.0001028000000000, -0.0001180900000000, 0.0015325000000000 ] - [ -0.0000377200000000, 0.0000500500000000, -0.0000865600000000 ] - [ -0.0002311000000000, 0.0033470600000000, -0.0002741100000000 ] - [ 0.0000494700000000, 0.0001858500000000, -0.0001036500000000 ] - [ 0.0000545800000000, 0.0001221900000000, 0.0000282300000000 ] - [ 0.0000451000000000, -0.0001514300000000, -0.0005475900000000 ] - [ -0.0000527700000000, 0.0000788200000000, -0.0015854600000000 ] - [ -0.0000483200000000, -0.0000339700000000, -0.0001227600000000 ] - [ 0.0002572400000000, -0.0011187600000000, -0.0001200900000000 ] - [ -0.0000038100000000, -0.0011177800000000, 0.0003527200000000 ] - [ -0.0001883400000000, -0.0000510400000000, 0.0003152900000000 ] - [ 0.0001371000000000, -0.0000516100000000, 0.0002305300000000 ] - [ 0.0055527000000000, 0.0083441900000000, 0.0047486400000000 ] - [ -0.0002696300000000, -0.0000649400000000, -0.0000002600000000 ] - [ 0.0001454400000000, 0.0000279000000000, 0.0000991400000000 ] - [ -0.0063317600000000, 0.0049540100000000, 0.0052101800000000 ] - [ -0.0004558100000000, 0.0019270400000000, 0.0000515600000000 ] - [ 0.0000916700000000, 0.0001319200000000, -0.0000185100000000 ] - [ 0.0064094600000000, 0.0042633300000000, -0.0033955300000000 ] - [ -0.0005898100000000, -0.0000797700000000, 0.0000134900000000 ] - [ -0.0000885900000000, 0.0002294500000000, 0.0000121300000000 ] - [ 0.0003565300000000, 0.0009782300000000, -0.0003119300000000 ] - [ -0.0002012600000000, -0.0020661700000000, -0.0000787900000000 ] - [ -0.0000440700000000, -0.0000118700000000, -0.0000140500000000 ] - [ -0.0030695900000000, 0.0007067900000000, -0.0007027100000000 ] - [ 0.0002149400000000, -0.0001569400000000, -0.0002187200000000 ] - [ -0.0000796700000000, -0.0002458300000000, 0.0000570100000000 ] - [ 0.0014804400000000, -0.0015275800000000, 0.0001375000000000 ] - [ -0.0043441400000000, 0.0053269600000000, 0.0060498100000000 ] - [ 0.0002345600000000, -0.0000911200000000, 0.0000261500000000 ] - [ 0.0015442900000000, 0.0001324900000000, 0.0003957000000000 ] - [ -0.0003004600000000, -0.0000008900000000, 0.0004583700000000 ] - [ -0.0004536800000000, 0.0027608800000000, -0.0002042800000000 ] - [ -0.0000965200000000, 0.0001156500000000, -0.0000338100000000 ] - [ -0.0022087700000000, 0.0092026200000000, -0.0089676700000000 ] - [ 0.0000072000000000, -0.0000008500000000, -0.0000829100000000 ] - [ -0.0000998500000000, 0.0004271700000000, 0.0000452900000000 ] - [ -0.0003146700000000, 0.0008362900000000, -0.0000363000000000 ] - [ -0.0013410900000000, -0.0039085100000000, -0.0013646100000000 ] - [ -0.0000056000000000, -0.0000383300000000, -0.0000449100000000 ] - [ -0.0001693700000000, -0.0001569300000000, -0.0000933300000000 ] - [ 0.0022253300000000, 0.0001359200000000, -0.0007421100000000 ]- atom: 83 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000436900000000, -0.0002565100000000, 0.0001874500000000 ] - [ 0.0003771800000000, -0.0004414300000000, 0.0003347700000000 ] - [ 0.0047313200000000, -0.0127065000000000, -0.0028420900000000 ] - [ 0.0000576200000000, -0.0000422400000000, -0.0000526900000000 ] - [ 0.0008307600000000, 0.0002118500000000, -0.0003614700000000 ] - [ -0.0011796500000000, 0.0011467200000000, 0.0015037500000000 ] - [ 0.0002994800000000, 0.0010077100000000, 0.0004535800000000 ] - [ -0.0000264900000000, 0.0000294800000000, -0.0000224000000000 ] - [ 0.0026931300000000, 0.0077498100000000, 0.0049613000000000 ] - [ -0.0000313000000000, 0.0000907800000000, -0.0000263100000000 ] - [ 0.0000265800000000, 0.0002747000000000, -0.0000582700000000 ] - [ 0.0001350900000000, 0.0003455900000000, -0.0004453700000000 ] - [ -0.0001770400000000, -0.0013383500000000, -0.0007925800000000 ] - [ -0.0000535300000000, -0.0000920500000000, -0.0000523100000000 ] - [ -0.0004684500000000, -0.0003301500000000, -0.0002758400000000 ] - [ 0.0022334700000000, 0.0003551400000000, 0.0008866400000000 ] - [ -0.0005356600000000, 0.0003504000000000, 0.0003499900000000 ] - [ 0.0007965700000000, 0.0005089800000000, 0.0004917400000000 ] - [ -0.0045329600000000, -0.0099287900000000, -0.0024443800000000 ] - [ -0.0002596700000000, -0.0001686900000000, -0.0001001700000000 ] - [ -0.0005935500000000, 0.0006709200000000, -0.0004544500000000 ] - [ 0.0001502200000000, 0.0004154500000000, -0.0003241200000000 ] - [ -0.0002216200000000, -0.0002287000000000, 0.0045018900000000 ] - [ 0.0000036800000000, -0.0000517800000000, 0.0000826800000000 ] - [ -0.0008157800000000, 0.0018381300000000, 0.0013167100000000 ] - [ -0.0000480000000000, 0.0001189700000000, 0.0000974300000000 ] - [ 0.0005361000000000, -0.0001326200000000, -0.0002745900000000 ] - [ -0.0012009200000000, -0.0009688700000000, -0.0013496100000000 ] - [ -0.0038059100000000, 0.0041440200000000, -0.0033035400000000 ] - [ -0.0000101000000000, 0.0000185500000000, -0.0000360000000000 ] - [ -0.0006571300000000, -0.0012150700000000, -0.0006217500000000 ] - [ -0.0000101500000000, -0.0005458600000000, -0.0001917200000000 ] - [ 0.0005616400000000, -0.0007581600000000, 0.0002513100000000 ] - [ 0.0000808100000000, -0.0002383800000000, -0.0000602400000000 ] - [ 0.0033028600000000, 0.0046636400000000, 0.0007385400000000 ] - [ -0.0000832800000000, 0.0000514800000000, -0.0000469800000000 ] - [ 0.0001683300000000, -0.0001531800000000, 0.0000639000000000 ] - [ -0.0070810700000000, 0.0005938000000000, -0.0024178700000000 ] - [ 0.0001018300000000, 0.0012268600000000, 0.0003293500000000 ] - [ 0.0000805100000000, 0.0001010400000000, -0.0000028100000000 ] - [ 0.0032257700000000, -0.0019173800000000, 0.0013743800000000 ] - [ -0.0002283200000000, 0.0000131500000000, 0.0001542900000000 ] - [ -0.0000875300000000, -0.0000392400000000, -0.0000120900000000 ] - [ 0.0009956300000000, 0.0011442600000000, -0.0003188400000000 ] - [ 0.0012376300000000, -0.0021975000000000, -0.0003325200000000 ] - [ -0.0000018300000000, -0.0000575500000000, -0.0000177200000000 ] - [ -0.0009669900000000, 0.0004757100000000, 0.0004862300000000 ] - [ 0.0005676900000000, 0.0006454200000000, -0.0001079700000000 ] - [ -0.0008751900000000, 0.0000310800000000, 0.0002888600000000 ] - [ 0.0003827900000000, -0.0008143800000000, 0.0004919000000000 ] - [ -0.0026123000000000, -0.0108149100000000, 0.0036781200000000 ] - [ -0.0001120100000000, -0.0002156000000000, 0.0001086800000000 ] - [ -0.0000256200000000, 0.0004138300000000, 0.0002251400000000 ] - [ -0.0005102900000000, 0.0017922700000000, 0.0009718600000000 ] - [ 0.0027084300000000, 0.0043693300000000, 0.0037636900000000 ] - [ -0.0000291000000000, 0.0001249200000000, 0.0000817900000000 ] - [ -0.0003491900000000, 0.0017256800000000, -0.0012572300000000 ] - [ -0.0001910300000000, 0.0002999800000000, -0.0001544300000000 ] - [ 0.0001369300000000, 0.0004126100000000, -0.0002800900000000 ] - [ 0.0005972600000000, 0.0019941900000000, -0.0017507400000000 ] - [ 0.0014870800000000, 0.0003444000000000, -0.0068504200000000 ] - [ -0.0000315200000000, -0.0000844100000000, -0.0000560000000000 ] - [ 0.0000231200000000, -0.0002986200000000, 0.0002288100000000 ] - [ -0.0007627400000000, -0.0009040000000000, 0.0007381100000000 ] - [ -0.0001146200000000, 0.0008419200000000, 0.0001513400000000 ] - [ 0.0000471200000000, 0.0005449800000000, -0.0003568700000000 ] - [ -0.0017768500000000, -0.0135602300000000, 0.0101775800000000 ] - [ 0.0000057700000000, 0.0000415900000000, 0.0000740200000000 ] - [ -0.0003268600000000, 0.0000367700000000, 0.0002938300000000 ] - [ 0.0032341500000000, -0.0037689300000000, 0.0020656700000000 ] - [ 0.0002561100000000, -0.0015920500000000, -0.0002461500000000 ] - [ 0.0000619000000000, -0.0002149000000000, 0.0000967900000000 ] - [ -0.0088410300000000, -0.0100167700000000, -0.0132112800000000 ] - [ 0.0001176600000000, -0.0000664300000000, -0.0000430100000000 ] - [ 0.0002334500000000, -0.0003404300000000, 0.0001304900000000 ] - [ -0.0002227300000000, -0.0010989900000000, -0.0001619700000000 ] - [ 0.0052480300000000, 0.0114545800000000, 0.0004108600000000 ] - [ 0.0000779400000000, 0.0001280400000000, 0.0000321200000000 ] - [ 0.0007738200000000, -0.0000337600000000, 0.0000007300000000 ] - [ -0.0009970500000000, -0.0001610600000000, -0.0010418900000000 ] - [ -0.0001083200000000, 0.0005226300000000, -0.0001322500000000 ] - [ 0.0001585800000000, 0.0004719600000000, 0.0001180800000000 ] - [ 0.0004239300000000, 0.0592934300000000, 0.0012707400000000 ] - [ -0.0000099300000000, 0.0001147600000000, -0.0001080200000000 ] - [ 0.0000602500000000, -0.0004380000000000, 0.0001267400000000 ] - [ -0.0007528100000000, -0.0015494700000000, -0.0002280900000000 ] - [ 0.0001238000000000, 0.0001371000000000, -0.0017121500000000 ] - [ 0.0000575700000000, -0.0000166900000000, -0.0000952400000000 ] - [ 0.0002559900000000, -0.0033818400000000, 0.0000906200000000 ] - [ -0.0000280500000000, -0.0002160500000000, -0.0000847200000000 ] - [ -0.0000366600000000, -0.0000898700000000, 0.0001576500000000 ] - [ -0.0000239500000000, 0.0001812100000000, 0.0007332000000000 ] - [ 0.0000291000000000, -0.0000314700000000, 0.0014104000000000 ] - [ 0.0000292500000000, 0.0000690800000000, -0.0000650800000000 ] - [ -0.0002799400000000, 0.0010843000000000, 0.0003061600000000 ] - [ -0.0000083700000000, 0.0010846600000000, -0.0001692800000000 ] - [ 0.0001716100000000, 0.0000913700000000, -0.0001305100000000 ] - [ -0.0001576300000000, 0.0000867000000000, -0.0000448400000000 ] - [ -0.0057370100000000, -0.0085167600000000, -0.0048300100000000 ] - [ 0.0001824500000000, -0.0000273700000000, -0.0000258700000000 ] - [ -0.0000639400000000, -0.0001174100000000, -0.0000712200000000 ] - [ 0.0063672200000000, -0.0050440200000000, -0.0051484600000000 ] - [ 0.0005470200000000, -0.0018425800000000, -0.0000794500000000 ] - [ -0.0000014100000000, -0.0000377000000000, -0.0000091700000000 ] - [ -0.0062587200000000, -0.0043489900000000, 0.0033481100000000 ] - [ 0.0006821500000000, -0.0000086300000000, -0.0000464400000000 ] - [ 0.0001789100000000, -0.0001379900000000, 0.0000136300000000 ] - [ -0.0002747300000000, -0.0008886500000000, 0.0003371000000000 ] - [ 0.0001180300000000, 0.0021570700000000, 0.0000511100000000 ] - [ -0.0000453800000000, 0.0000991900000000, -0.0000158200000000 ] - [ 0.0030012600000000, -0.0008010400000000, 0.0007392500000000 ] - [ -0.0003035100000000, 0.0000665000000000, 0.0002423200000000 ] - [ 0.0001204700000000, 0.0003241000000000, 0.0000272900000000 ] - [ -0.0014123200000000, 0.0016116300000000, -0.0000344500000000 ] - [ 0.0044405300000000, -0.0054373600000000, -0.0062011500000000 ] - [ -0.0001869700000000, 0.0000113000000000, -0.0001089400000000 ] - [ -0.0015856200000000, -0.0002154500000000, -0.0003067000000000 ] - [ 0.0002630900000000, -0.0000776400000000, -0.0003720300000000 ] - [ 0.0004029100000000, -0.0026867600000000, 0.0001214100000000 ] - [ 0.0000520300000000, -0.0000338500000000, -0.0000522800000000 ] - [ 0.0021213700000000, -0.0092135500000000, 0.0087784300000000 ] - [ -0.0000506600000000, -0.0000774500000000, -0.0000029300000000 ] - [ 0.0000625500000000, -0.0003473700000000, 0.0000389600000000 ] - [ 0.0002708400000000, -0.0007576200000000, 0.0001272400000000 ] - [ 0.0013580700000000, 0.0040011400000000, 0.0012416600000000 ] - [ 0.0000510200000000, 0.0001145700000000, -0.0000370200000000 ] - [ 0.0002118100000000, 0.0000784500000000, 0.0001804000000000 ] - [ -0.0021899800000000, -0.0002138400000000, 0.0008321300000000 ]- atom: 83 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001142800000000, 0.0001754100000000, -0.0006583500000000 ] - [ -0.0008355600000000, -0.0000033500000000, -0.0015366600000000 ] - [ 0.0003281700000000, -0.0002600400000000, 0.0047053400000000 ] - [ -0.0001167800000000, -0.0000163700000000, 0.0001073200000000 ] - [ -0.0002748800000000, 0.0001145500000000, 0.0008764300000000 ] - [ -0.0004655400000000, 0.0007096900000000, 0.0011039200000000 ] - [ 0.0001793400000000, -0.0000214500000000, -0.0012016500000000 ] - [ -0.0001109300000000, -0.0000494900000000, -0.0001565700000000 ] - [ 0.0012208700000000, -0.0018997100000000, 0.0045248200000000 ] - [ -0.0000762000000000, 0.0000184500000000, 0.0000180500000000 ] - [ -0.0001771000000000, -0.0000365700000000, -0.0002429500000000 ] - [ 0.0002604300000000, 0.0004908100000000, -0.0007204000000000 ] - [ 0.0032735500000000, -0.0023414500000000, -0.0076664100000000 ] - [ -0.0000956300000000, -0.0000439500000000, -0.0000693100000000 ] - [ 0.0000014800000000, 0.0002963500000000, 0.0004584900000000 ] - [ 0.0002143600000000, -0.0000696200000000, 0.0010246700000000 ] - [ 0.0000218200000000, -0.0001165000000000, -0.0000773500000000 ] - [ -0.0007075200000000, -0.0000670600000000, 0.0002649700000000 ] - [ 0.0001566600000000, 0.0008619700000000, 0.0069901900000000 ] - [ -0.0002884800000000, -0.0000956900000000, -0.0000769700000000 ] - [ -0.0006032800000000, 0.0001797400000000, -0.0002596300000000 ] - [ 0.0003658100000000, 0.0000034600000000, 0.0000723900000000 ] - [ -0.0020568700000000, -0.0058910200000000, -0.0053000800000000 ] - [ -0.0000939300000000, -0.0000605300000000, 0.0000791200000000 ] - [ 0.0006683100000000, -0.0009694100000000, 0.0002437600000000 ] - [ -0.0000583500000000, 0.0000358500000000, 0.0000313100000000 ] - [ 0.0011829500000000, 0.0005943400000000, 0.0004887100000000 ] - [ -0.0009559600000000, 0.0001209700000000, -0.0002874500000000 ] - [ -0.0013089000000000, 0.0010034300000000, -0.0014603400000000 ] - [ -0.0000944300000000, -0.0000059400000000, 0.0000213400000000 ] - [ -0.0012542800000000, -0.0003998200000000, -0.0007856500000000 ] - [ 0.0000906900000000, -0.0001827600000000, 0.0000063900000000 ] - [ 0.0001315100000000, 0.0000989000000000, -0.0013708600000000 ] - [ 0.0002010900000000, -0.0002333200000000, -0.0002698900000000 ] - [ 0.0022533000000000, 0.0011404400000000, 0.0014606300000000 ] - [ -0.0001050600000000, 0.0000030100000000, 0.0000418100000000 ] - [ 0.0000345900000000, -0.0001115900000000, 0.0001379000000000 ] - [ -0.0020164900000000, 0.0020396500000000, 0.0040631400000000 ] - [ 0.0003594400000000, -0.0003647700000000, -0.0007286300000000 ] - [ -0.0000796800000000, -0.0000541700000000, -0.0000967200000000 ] - [ -0.0033103300000000, -0.0038245000000000, 0.0005244500000000 ] - [ -0.0001825500000000, 0.0000928500000000, 0.0001475800000000 ] - [ -0.0003205600000000, -0.0002318000000000, -0.0001420900000000 ] - [ 0.0002606700000000, 0.0001768300000000, -0.0006700000000000 ] - [ -0.0042983200000000, 0.0037765600000000, -0.0040405500000000 ] - [ -0.0001453400000000, 0.0000360400000000, -0.0000889400000000 ] - [ -0.0005296000000000, -0.0003413000000000, 0.0007083700000000 ] - [ -0.0003071600000000, -0.0001215300000000, 0.0001770400000000 ] - [ 0.0012309900000000, -0.0011833200000000, 0.0006590000000000 ] - [ -0.0003005700000000, -0.0003392100000000, 0.0000478100000000 ] - [ -0.0012418700000000, -0.0006612700000000, 0.0037898400000000 ] - [ -0.0000759000000000, -0.0000562600000000, 0.0000261800000000 ] - [ -0.0002506100000000, -0.0000069600000000, 0.0001184500000000 ] - [ 0.0009086000000000, -0.0007469900000000, -0.0006234300000000 ] - [ -0.0020407700000000, -0.0026075100000000, -0.0026699700000000 ] - [ 0.0000188400000000, 0.0000648200000000, 0.0000504000000000 ] - [ 0.0002314700000000, 0.0011446200000000, 0.0002920100000000 ] - [ -0.0001938300000000, 0.0001291300000000, -0.0001114600000000 ] - [ 0.0000311800000000, 0.0000738200000000, -0.0000459300000000 ] - [ -0.0002650000000000, 0.0009492100000000, -0.0002040100000000 ] - [ 0.0004919700000000, 0.0070298300000000, -0.0052235900000000 ] - [ -0.0001480800000000, 0.0000584800000000, 0.0000633400000000 ] - [ -0.0003342800000000, 0.0001236400000000, -0.0001340600000000 ] - [ 0.0017149400000000, 0.0004475100000000, -0.0012917700000000 ] - [ 0.0001566000000000, 0.0004826000000000, 0.0007923700000000 ] - [ -0.0003920100000000, -0.0008354300000000, 0.0012386400000000 ] - [ 0.0013227800000000, -0.0076686100000000, -0.0001636900000000 ] - [ 0.0000925700000000, 0.0000075700000000, -0.0000709200000000 ] - [ -0.0002150800000000, -0.0003746100000000, -0.0006885200000000 ] - [ 0.0013813900000000, -0.0013604400000000, 0.0004264500000000 ] - [ -0.0000693000000000, -0.0000638900000000, 0.0008093300000000 ] - [ 0.0001412300000000, -0.0000759200000000, 0.0001519300000000 ] - [ 0.0044558600000000, 0.0132783500000000, 0.0034132600000000 ] - [ 0.0001194400000000, -0.0000568500000000, -0.0000689900000000 ] - [ 0.0003916300000000, -0.0000895200000000, 0.0001724300000000 ] - [ -0.0005493000000000, 0.0001560500000000, 0.0005684500000000 ] - [ 0.0010945500000000, -0.0027871900000000, 0.0355672700000000 ] - [ 0.0001375500000000, 0.0000206200000000, 0.0000925400000000 ] - [ -0.0001923200000000, 0.0008126200000000, -0.0008494100000000 ] - [ 0.0003024400000000, -0.0001126600000000, -0.0005656900000000 ] - [ -0.0031974000000000, 0.0001282400000000, 0.0012190800000000 ] - [ 0.0003639200000000, 0.0001988400000000, 0.0003250000000000 ] - [ -0.0016328300000000, -0.0014258000000000, -0.0613471900000000 ] - [ 0.0000445500000000, -0.0000054100000000, -0.0001364900000000 ] - [ 0.0001542400000000, 0.0000162500000000, -0.0001279400000000 ] - [ -0.0005799100000000, -0.0003359700000000, -0.0004983100000000 ] - [ -0.0007254200000000, -0.0016015600000000, 0.0037518700000000 ] - [ 0.0000435900000000, 0.0000138100000000, -0.0000346300000000 ] - [ 0.0002791000000000, -0.0001977000000000, -0.0015586500000000 ] - [ 0.0001207600000000, -0.0000256600000000, -0.0001676600000000 ] - [ 0.0000645300000000, -0.0000456000000000, 0.0004160400000000 ] - [ 0.0008410200000000, -0.0006218400000000, 0.0009986300000000 ] - [ 0.0001863000000000, 0.0015147000000000, 0.0029329200000000 ] - [ 0.0000965600000000, 0.0000500600000000, -0.0000252900000000 ] - [ 0.0007436100000000, -0.0002828700000000, -0.0005857600000000 ] - [ -0.0002907400000000, 0.0001903200000000, -0.0005882900000000 ] - [ -0.0002060200000000, 0.0001597200000000, 0.0004459900000000 ] - [ 0.0001472200000000, 0.0002403900000000, 0.0004466000000000 ] - [ 0.0010869300000000, 0.0045106300000000, -0.0032234500000000 ] - [ 0.0000200200000000, -0.0000490900000000, -0.0000540800000000 ] - [ 0.0002613500000000, -0.0000375700000000, -0.0001467300000000 ] - [ -0.0049417800000000, 0.0046530400000000, 0.0003690700000000 ] - [ 0.0006525400000000, 0.0005332500000000, 0.0012067900000000 ] - [ -0.0000165800000000, 0.0000391800000000, 0.0000389400000000 ] - [ -0.0031877900000000, -0.0030726400000000, -0.0033062300000000 ] - [ 0.0004806800000000, -0.0000339600000000, -0.0001295800000000 ] - [ 0.0001485900000000, 0.0000316800000000, 0.0001695800000000 ] - [ 0.0000283000000000, -0.0001766900000000, 0.0004874500000000 ] - [ -0.0011490600000000, 0.0005257700000000, 0.0058190300000000 ] - [ 0.0001604600000000, 0.0000611100000000, 0.0000209500000000 ] - [ 0.0014790200000000, -0.0005007000000000, 0.0000555200000000 ] - [ -0.0000833500000000, -0.0000112800000000, -0.0002060400000000 ] - [ -0.0000616600000000, 0.0001088400000000, 0.0001097700000000 ] - [ 0.0055180400000000, 0.0004019200000000, 0.0021277900000000 ] - [ -0.0033330600000000, 0.0056228200000000, 0.0005699800000000 ] - [ 0.0001824600000000, -0.0000450200000000, -0.0000230000000000 ] - [ 0.0014791500000000, -0.0000804200000000, 0.0003473000000000 ] - [ -0.0001098700000000, 0.0000017300000000, -0.0002163900000000 ] - [ -0.0007870300000000, 0.0003983200000000, 0.0007312200000000 ] - [ 0.0001492200000000, 0.0000122200000000, -0.0000607800000000 ] - [ 0.0017672600000000, -0.0086387300000000, 0.0008421500000000 ] - [ 0.0000581900000000, -0.0000376100000000, -0.0000371700000000 ] - [ -0.0002011500000000, -0.0000084600000000, 0.0000925400000000 ] - [ 0.0002261200000000, -0.0001601300000000, 0.0002722700000000 ] - [ 0.0070850600000000, -0.0015236000000000, 0.0125246700000000 ] - [ 0.0000516600000000, 0.0000564300000000, -0.0000662100000000 ] - [ 0.0002441700000000, -0.0000222600000000, -0.0000631800000000 ] - [ -0.0018371500000000, -0.0004365100000000, 0.0003429300000000 ]- atom: 83 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000877900000000, -0.0002246900000000, 0.0007055500000000 ] - [ 0.0008055000000000, -0.0000328200000000, 0.0015729400000000 ] - [ -0.0003754300000000, 0.0002981200000000, -0.0047193000000000 ] - [ 0.0000867300000000, 0.0000562500000000, -0.0001465200000000 ] - [ 0.0003098500000000, -0.0000775400000000, -0.0008500300000000 ] - [ 0.0004983800000000, -0.0006708800000000, -0.0010651700000000 ] - [ -0.0001481700000000, -0.0000167400000000, 0.0011705600000000 ] - [ 0.0001360300000000, 0.0000052600000000, 0.0001101900000000 ] - [ -0.0011726100000000, 0.0019701400000000, -0.0045442000000000 ] - [ 0.0001061500000000, 0.0000204500000000, -0.0000521500000000 ] - [ 0.0002123800000000, -0.0000000700000000, 0.0002755000000000 ] - [ -0.0002317400000000, -0.0005321000000000, 0.0007592000000000 ] - [ -0.0033125600000000, 0.0023102700000000, 0.0076405000000000 ] - [ 0.0000736800000000, -0.0000030500000000, 0.0000229400000000 ] - [ -0.0000227300000000, -0.0002477200000000, -0.0004081400000000 ] - [ -0.0002436200000000, 0.0001146200000000, -0.0009734800000000 ] - [ -0.0001217500000000, 0.0001075200000000, 0.0000443400000000 ] - [ 0.0006101500000000, 0.0000552300000000, -0.0003033800000000 ] - [ -0.0000339300000000, -0.0007452400000000, -0.0075914700000000 ] - [ 0.0001847800000000, 0.0001022300000000, 0.0001053600000000 ] - [ 0.0007221400000000, -0.0001807700000000, 0.0002429000000000 ] - [ -0.0002588900000000, 0.0000021800000000, -0.0000988500000000 ] - [ 0.0021555800000000, 0.0058353800000000, 0.0053421600000000 ] - [ 0.0001995800000000, 0.0000525600000000, -0.0000511200000000 ] - [ -0.0005542000000000, 0.0009748100000000, -0.0002260800000000 ] - [ 0.0001605000000000, -0.0000243600000000, -0.0000007300000000 ] - [ -0.0010738600000000, -0.0005973000000000, -0.0005125400000000 ] - [ 0.0010703600000000, -0.0001304900000000, 0.0002608800000000 ] - [ 0.0012274500000000, -0.0010241500000000, 0.0015143300000000 ] - [ -0.0000128600000000, 0.0000002300000000, 0.0000035100000000 ] - [ 0.0012054800000000, 0.0003535900000000, 0.0007691900000000 ] - [ -0.0001199300000000, 0.0001487100000000, -0.0000094500000000 ] - [ -0.0001382300000000, -0.0001651900000000, 0.0013902300000000 ] - [ -0.0001853800000000, 0.0001590000000000, 0.0002813200000000 ] - [ -0.0022716200000000, -0.0010914700000000, -0.0014868900000000 ] - [ 0.0001151400000000, 0.0000695000000000, -0.0000536200000000 ] - [ -0.0000531700000000, 0.0001866300000000, -0.0001275200000000 ] - [ 0.0019438200000000, -0.0019222900000000, -0.0041070800000000 ] - [ -0.0003728600000000, 0.0002940800000000, 0.0007236000000000 ] - [ 0.0000701300000000, -0.0000159300000000, 0.0000838900000000 ] - [ 0.0033132600000000, 0.0039504700000000, -0.0004680000000000 ] - [ 0.0001776900000000, -0.0000287900000000, -0.0001606300000000 ] - [ 0.0003009600000000, 0.0001571000000000, 0.0001532800000000 ] - [ -0.0002668400000000, -0.0002421600000000, 0.0006839200000000 ] - [ 0.0043304300000000, -0.0038681900000000, 0.0040635100000000 ] - [ 0.0001468100000000, -0.0000949800000000, 0.0000707000000000 ] - [ 0.0005315300000000, 0.0004008900000000, -0.0006894900000000 ] - [ 0.0003062700000000, 0.0001808900000000, -0.0001586900000000 ] - [ -0.0012821800000000, 0.0012433000000000, -0.0006923000000000 ] - [ 0.0002575400000000, 0.0003921400000000, -0.0000706400000000 ] - [ 0.0011523200000000, 0.0004097100000000, -0.0043513600000000 ] - [ 0.0000384400000000, 0.0000122800000000, -0.0000082100000000 ] - [ 0.0002821000000000, -0.0000259900000000, -0.0001294500000000 ] - [ -0.0008749000000000, 0.0007074000000000, 0.0006145800000000 ] - [ 0.0020712000000000, 0.0026484200000000, 0.0026869000000000 ] - [ 0.0000133000000000, -0.0000281500000000, -0.0000392700000000 ] - [ -0.0002028800000000, -0.0011831400000000, -0.0002880200000000 ] - [ 0.0002292400000000, -0.0001684000000000, 0.0001257000000000 ] - [ -0.0000025800000000, -0.0000433100000000, 0.0000435600000000 ] - [ 0.0003012900000000, -0.0009146700000000, 0.0001875000000000 ] - [ -0.0005218300000000, -0.0068851300000000, 0.0052331900000000 ] - [ 0.0001105800000000, -0.0000192600000000, -0.0000511700000000 ] - [ 0.0002298400000000, -0.0001176000000000, 0.0001036800000000 ] - [ -0.0018173800000000, -0.0004486100000000, 0.0012694400000000 ] - [ -0.0001634100000000, -0.0004869000000000, -0.0008376000000000 ] - [ 0.0003684000000000, 0.0008217400000000, -0.0012877400000000 ] - [ -0.0012831200000000, 0.0076067700000000, 0.0001380000000000 ] - [ -0.0001060000000000, -0.0000025900000000, 0.0001144000000000 ] - [ 0.0002312500000000, 0.0003838200000000, 0.0006447800000000 ] - [ -0.0013459400000000, 0.0013508500000000, -0.0004584200000000 ] - [ 0.0000840000000000, 0.0000586100000000, -0.0007674400000000 ] - [ -0.0001234300000000, 0.0000640600000000, -0.0001007500000000 ] - [ -0.0043676600000000, -0.0131795400000000, -0.0033807600000000 ] - [ -0.0001049400000000, 0.0000665400000000, 0.0001089400000000 ] - [ -0.0003776700000000, 0.0000873400000000, -0.0002166000000000 ] - [ 0.0005646000000000, -0.0001659600000000, -0.0006146000000000 ] - [ -0.0011374900000000, 0.0028209500000000, -0.0363152900000000 ] - [ -0.0001461100000000, -0.0000248400000000, -0.0000474100000000 ] - [ 0.0001750600000000, -0.0008080100000000, 0.0008077700000000 ] - [ -0.0003130000000000, 0.0001215700000000, 0.0005272400000000 ] - [ 0.0031302000000000, -0.0000424700000000, -0.0011970000000000 ] - [ -0.0004484100000000, -0.0001154600000000, -0.0002941300000000 ] - [ 0.0013442300000000, 0.0012880200000000, 0.0629217400000000 ] - [ -0.0000649000000000, -0.0000354700000000, -0.0000504200000000 ] - [ -0.0001366900000000, -0.0000508700000000, 0.0003139600000000 ] - [ 0.0006014400000000, 0.0003074700000000, 0.0006869800000000 ] - [ 0.0007535600000000, 0.0016422800000000, -0.0039453200000000 ] - [ -0.0000287000000000, 0.0000252800000000, -0.0001424100000000 ] - [ -0.0002638300000000, 0.0001657700000000, 0.0013788300000000 ] - [ -0.0000981300000000, -0.0000040300000000, -0.0000240900000000 ] - [ -0.0000455500000000, 0.0000844200000000, -0.0002275300000000 ] - [ -0.0008276400000000, 0.0006616000000000, -0.0008182600000000 ] - [ -0.0002097100000000, -0.0014836700000000, -0.0031241300000000 ] - [ -0.0001152800000000, -0.0000102000000000, -0.0001630200000000 ] - [ -0.0007665700000000, 0.0002385300000000, 0.0007700700000000 ] - [ 0.0002766200000000, -0.0002347900000000, 0.0007676000000000 ] - [ 0.0001900200000000, -0.0001167200000000, -0.0002565900000000 ] - [ -0.0001692700000000, -0.0002061100000000, -0.0002567700000000 ] - [ -0.0011737900000000, -0.0045806000000000, 0.0032408000000000 ] - [ -0.0001039400000000, -0.0000409000000000, 0.0000226700000000 ] - [ -0.0001849600000000, -0.0000466600000000, 0.0001762800000000 ] - [ 0.0050312900000000, -0.0047423700000000, -0.0003743500000000 ] - [ -0.0005706400000000, -0.0004458900000000, -0.0012454900000000 ] - [ 0.0001081400000000, 0.0000564600000000, -0.0000673400000000 ] - [ 0.0032683200000000, 0.0029671100000000, 0.0033128700000000 ] - [ -0.0003951200000000, -0.0000523800000000, 0.0000872100000000 ] - [ -0.0000642300000000, 0.0000633100000000, -0.0001377900000000 ] - [ 0.0000540700000000, 0.0002740800000000, -0.0004629700000000 ] - [ 0.0010493900000000, -0.0004395200000000, -0.0058238900000000 ] - [ -0.0002481700000000, 0.0000267200000000, -0.0000509000000000 ] - [ -0.0015639500000000, 0.0004075300000000, -0.0000280400000000 ] - [ -0.0000030100000000, -0.0000822900000000, 0.0002246300000000 ] - [ 0.0000998100000000, -0.0000375300000000, -0.0000224100000000 ] - [ -0.0055261700000000, -0.0003369300000000, -0.0020476000000000 ] - [ 0.0033941900000000, -0.0057151900000000, -0.0006313800000000 ] - [ -0.0001324800000000, -0.0000303100000000, -0.0000601700000000 ] - [ -0.0015229800000000, 0.0000023500000000, -0.0002578300000000 ] - [ 0.0000778000000000, -0.0000731200000000, 0.0003088500000000 ] - [ 0.0007392200000000, -0.0003165600000000, -0.0008263100000000 ] - [ -0.0001928600000000, 0.0000674700000000, -0.0000242000000000 ] - [ -0.0018251900000000, 0.0086102300000000, -0.0009056700000000 ] - [ -0.0001007600000000, -0.0000355600000000, -0.0000505200000000 ] - [ 0.0001662900000000, 0.0000858000000000, -0.0000082300000000 ] - [ -0.0002727400000000, 0.0002405500000000, -0.0001777400000000 ] - [ -0.0069500300000000, 0.0015825200000000, -0.0125151300000000 ] - [ -0.0000100000000000, 0.0000117100000000, -0.0000106500000000 ] - [ -0.0002054700000000, -0.0000523900000000, 0.0001432400000000 ] - [ 0.0018798000000000, 0.0003561300000000, -0.0002620700000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0054647100000000, 0.0011910400000000, 0.0001739300000000 ] - [ -0.0009483600000000, 0.0000946900000000, -0.0003535300000000 ] - [ -0.0009109400000000, -0.0001322500000000, 0.0007114300000000 ] - [ -0.0001270700000000, 0.0011423600000000, -0.0016666400000000 ] - [ 0.0005410400000000, 0.0001946100000000, 0.0002415400000000 ] - [ -0.0007514200000000, 0.0000160500000000, 0.0002438800000000 ] - [ -0.0006694600000000, -0.0001183600000000, -0.0004745600000000 ] - [ 0.0006644100000000, -0.0005555800000000, 0.0001415600000000 ] - [ -0.0006629300000000, 0.0000126700000000, -0.0002256900000000 ] - [ 0.0008545800000000, -0.0002887200000000, -0.0001347000000000 ] - [ 0.0004408400000000, 0.0001595300000000, -0.0007454200000000 ] - [ -0.0005788300000000, -0.0001394400000000, 0.0003884800000000 ] - [ -0.0014920200000000, -0.0000181300000000, 0.0001318500000000 ] - [ -0.0039339300000000, 0.0020911900000000, 0.0048079300000000 ] - [ 0.0033626800000000, -0.0004882300000000, 0.0040090200000000 ] - [ -0.0007999100000000, -0.0000596900000000, -0.0004206100000000 ] - [ 0.0041568100000000, -0.0020349900000000, -0.0018800400000000 ] - [ -0.0010565600000000, 0.0003702600000000, 0.0003261700000000 ] - [ -0.0017274000000000, -0.0000996700000000, -0.0001513200000000 ] - [ -0.0045017100000000, -0.0032229300000000, -0.0033051600000000 ] - [ 0.0007996600000000, -0.0006953500000000, 0.0006314000000000 ] - [ -0.0006376300000000, 0.0002520100000000, -0.0002570300000000 ] - [ -0.0007713800000000, -0.0001900100000000, 0.0001665500000000 ] - [ 0.0005565500000000, -0.0004110600000000, 0.0009144400000000 ] - [ -0.0008964400000000, 0.0001179800000000, 0.0001521700000000 ] - [ 0.0004708600000000, 0.0010171500000000, 0.0000769000000000 ] - [ 0.0090872900000000, 0.0041809500000000, 0.0040213800000000 ] - [ -0.0013789300000000, -0.0005924400000000, -0.0005152400000000 ] - [ -0.0005885500000000, 0.0000514000000000, -0.0000775900000000 ] - [ -0.0001983600000000, 0.0002921700000000, 0.0002386500000000 ] - [ -0.0005694200000000, -0.0007997600000000, -0.0000528900000000 ] - [ -0.0006542100000000, -0.0000889100000000, -0.0000386300000000 ] - [ -0.0005533500000000, 0.0010941300000000, -0.0007136100000000 ] - [ -0.0014488000000000, 0.0002846400000000, 0.0006255500000000 ] - [ -0.0009505000000000, -0.0002972200000000, -0.0001170100000000 ] - [ 0.0016988900000000, 0.0009473400000000, -0.0005981700000000 ] - [ 0.0120570800000000, -0.0029329200000000, 0.0039182100000000 ] - [ -0.0010958900000000, 0.0004667100000000, -0.0001328200000000 ] - [ -0.0008451300000000, -0.0007793800000000, -0.0002269500000000 ] - [ -0.0004350300000000, 0.0003742100000000, 0.0000227200000000 ] - [ -0.0010349400000000, 0.0006556000000000, 0.0003399900000000 ] - [ -0.0002384800000000, -0.0005665500000000, -0.0004660100000000 ] - [ 0.0018043400000000, 0.0004191700000000, 0.0001195900000000 ] - [ -0.0009063100000000, -0.0003136000000000, -0.0000957500000000 ] - [ -0.0012408800000000, 0.0005179100000000, -0.0002681800000000 ] - [ 0.0023861500000000, -0.0054871000000000, 0.0038079700000000 ] - [ -0.0019450800000000, -0.0020029500000000, 0.0010126300000000 ] - [ -0.0006887800000000, -0.0000263000000000, -0.0000509400000000 ] - [ 0.0022457700000000, -0.0069217900000000, 0.0042714800000000 ] - [ -0.0012295900000000, 0.0008088300000000, -0.0006338000000000 ] - [ -0.0009454100000000, -0.0004130900000000, 0.0004621700000000 ] - [ 0.0200910900000000, -0.0044721000000000, 0.0005281400000000 ] - [ 0.0010726500000000, -0.0002858100000000, -0.0001476400000000 ] - [ -0.0006375700000000, 0.0001404400000000, 0.0001882900000000 ] - [ -0.0002180100000000, 0.0001047800000000, -0.0000767100000000 ] - [ -0.0003324400000000, -0.0004490700000000, 0.0001161000000000 ] - [ -0.0005002300000000, 0.0002100400000000, -0.0003024800000000 ] - [ -0.0002704500000000, -0.0006412800000000, 0.0000212300000000 ] - [ 0.0029666300000000, 0.0011362400000000, -0.0013966300000000 ] - [ -0.0008046900000000, -0.0003576100000000, 0.0003825400000000 ] - [ -0.0007413800000000, 0.0002600900000000, 0.0002394700000000 ] - [ 0.0009548500000000, 0.0003751600000000, 0.0005137700000000 ] - [ 0.0023975400000000, 0.0012371900000000, -0.0005583600000000 ] - [ -0.0011176400000000, -0.0003873700000000, 0.0003773600000000 ] - [ 0.0016529300000000, -0.0019651900000000, 0.0036352700000000 ] - [ 0.0011219700000000, -0.0001833100000000, -0.0000983500000000 ] - [ 0.0008248100000000, 0.0001513000000000, -0.0003799900000000 ] - [ -0.0009085000000000, -0.0007025200000000, 0.0006334600000000 ] - [ -0.0118034100000000, -0.0063705900000000, -0.0078046400000000 ] - [ 0.0010977800000000, 0.0001842000000000, -0.0000285100000000 ] - [ 0.0008502000000000, 0.0000713100000000, 0.0002731100000000 ] - [ 0.0000257700000000, 0.0000217000000000, -0.0002084500000000 ] - [ 0.0007456100000000, -0.0002619600000000, -0.0000475000000000 ] - [ -0.0001607400000000, 0.0006144400000000, -0.0001187800000000 ] - [ -0.0012478700000000, 0.0000470500000000, 0.0001857700000000 ] - [ 0.0007619200000000, 0.0000048800000000, -0.0001577300000000 ] - [ 0.0011523700000000, 0.0000390100000000, -0.0001510400000000 ] - [ 0.0364553800000000, 0.0057404900000000, -0.0086243000000000 ] - [ -0.0015304700000000, 0.0110088500000000, -0.0065444700000000 ] - [ 0.0009341900000000, -0.0004291600000000, 0.0003791200000000 ] - [ 0.0150032800000000, -0.0021771300000000, 0.0057218500000000 ] - [ 0.0024740100000000, 0.0001236500000000, -0.0000261600000000 ] - [ 0.0006767600000000, -0.0001226300000000, -0.0001725800000000 ] - [ 0.0028090100000000, 0.0014307600000000, 0.0054607500000000 ] - [ -0.0011677300000000, 0.0004111300000000, -0.0006724400000000 ] - [ 0.0005788000000000, 0.0000583100000000, 0.0002639100000000 ] - [ 0.0005219500000000, -0.0002637400000000, 0.0000006000000000 ] - [ 0.0010561200000000, 0.0015901300000000, -0.0015933800000000 ] - [ 0.0006707100000000, 0.0002778800000000, -0.0003412900000000 ] - [ 0.0000337500000000, 0.0000628400000000, 0.0000905600000000 ] - [ -0.0037934100000000, -0.0021648700000000, 0.0018997000000000 ] - [ 0.0007053700000000, 0.0000471400000000, 0.0001685100000000 ] - [ 0.0005929300000000, 0.0002111500000000, 0.0001321400000000 ] - [ -0.0005723100000000, -0.0021935100000000, -0.0019575000000000 ] - [ 0.0010258300000000, -0.0013689000000000, -0.0069199700000000 ] - [ 0.0005453900000000, -0.0000494100000000, 0.0000611600000000 ] - [ 0.0006154500000000, 0.0044076400000000, 0.0034490000000000 ] - [ 0.0006163400000000, -0.0001940600000000, -0.0000651800000000 ] - [ 0.0010641500000000, -0.0000694900000000, -0.0000857500000000 ] - [ -0.0021089100000000, -0.0073720600000000, 0.0047453200000000 ] - [ -0.0016376000000000, -0.0000296500000000, 0.0001040600000000 ] - [ 0.0010547000000000, 0.0000730900000000, 0.0000379900000000 ] - [ 0.0001378800000000, 0.0000939200000000, 0.0001081400000000 ] - [ 0.0005789100000000, 0.0000938900000000, -0.0001137900000000 ] - [ 0.0012500000000000, -0.0006365400000000, -0.0004286700000000 ] - [ 0.0014626100000000, 0.0008912700000000, 0.0007836000000000 ] - [ -0.0021448100000000, 0.0001321000000000, 0.0004881200000000 ] - [ 0.0010610700000000, -0.0000180300000000, -0.0000329400000000 ] - [ 0.0010869800000000, 0.0001092400000000, 0.0001298600000000 ] - [ -0.0025407800000000, -0.0001343300000000, -0.0056399300000000 ] - [ 0.0005171500000000, 0.0001852200000000, -0.0007759200000000 ] - [ 0.0005757700000000, -0.0002444600000000, 0.0000688500000000 ] - [ -0.0913863100000000, 0.0120353300000000, -0.0056947700000000 ] - [ 0.0011180700000000, 0.0000867800000000, -0.0000280200000000 ] - [ 0.0020437400000000, 0.0001417900000000, 0.0000681100000000 ] - [ 0.0020568200000000, -0.0016602300000000, 0.0006311900000000 ] - [ -0.0001027500000000, -0.0005978600000000, 0.0000545300000000 ] - [ 0.0006486000000000, 0.0001517900000000, 0.0000482600000000 ] - [ 0.0007515900000000, -0.0000296500000000, -0.0000974100000000 ] - [ -0.0012272500000000, 0.0000930600000000, -0.0000211400000000 ] - [ 0.0009232900000000, -0.0000725600000000, -0.0002104100000000 ] - [ -0.0006481900000000, 0.0037954700000000, 0.0020948700000000 ] - [ 0.0000504000000000, 0.0004217400000000, 0.0004292600000000 ] - [ 0.0006552100000000, 0.0000075100000000, 0.0000289300000000 ] - [ 0.0007508100000000, 0.0000999700000000, 0.0001101600000000 ] - [ 0.0007481200000000, 0.0001910300000000, -0.0011934900000000 ] - [ -0.0020468600000000, 0.0004590600000000, -0.0002898200000000 ] - [ 0.0009050400000000, -0.0002012200000000, -0.0000022900000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0055209900000000, -0.0012405500000000, -0.0002483800000000 ] - [ 0.0009102500000000, -0.0001301600000000, 0.0003828600000000 ] - [ 0.0008772800000000, 0.0001722900000000, -0.0007472200000000 ] - [ 0.0000943700000000, -0.0010983500000000, 0.0016198300000000 ] - [ -0.0005077700000000, -0.0001545700000000, -0.0001957400000000 ] - [ 0.0007881300000000, 0.0000161400000000, -0.0002204500000000 ] - [ 0.0007074400000000, 0.0000922000000000, 0.0004556800000000 ] - [ -0.0006293200000000, 0.0005182800000000, -0.0001747500000000 ] - [ 0.0006991100000000, 0.0000175000000000, 0.0002017800000000 ] - [ -0.0008105000000000, 0.0003192900000000, 0.0001108600000000 ] - [ -0.0003981300000000, -0.0001840100000000, 0.0007614700000000 ] - [ 0.0006117700000000, 0.0001047200000000, -0.0003578700000000 ] - [ 0.0014689700000000, -0.0000150700000000, -0.0001558800000000 ] - [ 0.0038676400000000, -0.0021202000000000, -0.0048213000000000 ] - [ -0.0034351600000000, 0.0004892100000000, -0.0039818400000000 ] - [ 0.0007643900000000, 0.0000958500000000, 0.0004516300000000 ] - [ -0.0042898800000000, 0.0020162600000000, 0.0018756600000000 ] - [ 0.0009436400000000, -0.0003724000000000, -0.0003497300000000 ] - [ 0.0016224000000000, 0.0000959300000000, 0.0001682900000000 ] - [ 0.0043590200000000, 0.0032120900000000, 0.0033135600000000 ] - [ -0.0006780600000000, 0.0006901400000000, -0.0006426000000000 ] - [ 0.0007464500000000, -0.0002477300000000, 0.0002327000000000 ] - [ 0.0008837600000000, 0.0001880600000000, -0.0001481900000000 ] - [ -0.0004360400000000, 0.0004083300000000, -0.0008925500000000 ] - [ 0.0010117800000000, -0.0001195400000000, -0.0001382000000000 ] - [ -0.0003647100000000, -0.0010001100000000, -0.0000491900000000 ] - [ -0.0092555600000000, -0.0038679900000000, -0.0039844100000000 ] - [ 0.0014918000000000, 0.0005914200000000, 0.0004966900000000 ] - [ 0.0004784800000000, -0.0000566400000000, 0.0001057600000000 ] - [ 0.0000916700000000, -0.0002962900000000, -0.0002122400000000 ] - [ 0.0005341400000000, 0.0007709800000000, 0.0000477400000000 ] - [ 0.0006273500000000, 0.0000658300000000, 0.0000408500000000 ] - [ 0.0005477200000000, -0.0011652200000000, 0.0007422800000000 ] - [ 0.0014650200000000, -0.0003664500000000, -0.0006149300000000 ] - [ 0.0009601200000000, 0.0003741800000000, 0.0001076800000000 ] - [ -0.0016746800000000, -0.0008627200000000, 0.0005868800000000 ] - [ -0.0120649200000000, 0.0030245000000000, -0.0038843600000000 ] - [ 0.0010639900000000, -0.0003771700000000, 0.0001330100000000 ] - [ 0.0008117300000000, 0.0006872700000000, 0.0002281400000000 ] - [ 0.0004170600000000, -0.0004511800000000, -0.0000301000000000 ] - [ 0.0010023000000000, -0.0005658600000000, -0.0003405300000000 ] - [ 0.0002182700000000, 0.0006450700000000, 0.0004583000000000 ] - [ -0.0018247500000000, -0.0005038900000000, -0.0001155200000000 ] - [ 0.0008832100000000, 0.0002326900000000, 0.0001015900000000 ] - [ 0.0012623400000000, -0.0006034300000000, 0.0002636600000000 ] - [ -0.0021231400000000, 0.0054819200000000, -0.0038784500000000 ] - [ 0.0019446400000000, 0.0020692300000000, -0.0009949500000000 ] - [ 0.0007082500000000, 0.0001087000000000, 0.0000560400000000 ] - [ -0.0025430300000000, 0.0068084300000000, -0.0042517900000000 ] - [ 0.0011991600000000, -0.0007861200000000, 0.0006362800000000 ] - [ 0.0009196200000000, 0.0003977200000000, -0.0004692100000000 ] - [ -0.0189232400000000, 0.0041117600000000, -0.0004584500000000 ] - [ -0.0010491600000000, 0.0002766700000000, 0.0001586600000000 ] - [ 0.0006605400000000, -0.0001587000000000, -0.0001835600000000 ] - [ 0.0002339100000000, -0.0000935500000000, 0.0000664000000000 ] - [ 0.0003548300000000, 0.0004631400000000, -0.0001234300000000 ] - [ 0.0005103800000000, -0.0002120100000000, 0.0002823200000000 ] - [ 0.0002998300000000, 0.0006149000000000, -0.0000197400000000 ] - [ -0.0029375000000000, -0.0011226900000000, 0.0013989300000000 ] - [ 0.0008225200000000, 0.0003697200000000, -0.0003746600000000 ] - [ 0.0007093400000000, -0.0002342100000000, -0.0002378600000000 ] - [ -0.0009779700000000, -0.0003510900000000, -0.0005116600000000 ] - [ -0.0025008700000000, -0.0012298900000000, 0.0005300200000000 ] - [ 0.0010030800000000, 0.0003881000000000, -0.0003976400000000 ] - [ -0.0016345200000000, 0.0019205900000000, -0.0036532500000000 ] - [ -0.0011396600000000, 0.0001687900000000, 0.0000523000000000 ] - [ -0.0008416100000000, -0.0001395400000000, 0.0004237500000000 ] - [ 0.0008832400000000, 0.0007128300000000, -0.0005832300000000 ] - [ 0.0118690200000000, 0.0063438700000000, 0.0077136600000000 ] - [ -0.0010723300000000, -0.0001778900000000, -0.0000171000000000 ] - [ -0.0008258900000000, -0.0000898300000000, -0.0002232800000000 ] - [ -0.0000041900000000, -0.0000375400000000, 0.0002494700000000 ] - [ -0.0007197000000000, 0.0002780500000000, 0.0000966900000000 ] - [ 0.0001708100000000, -0.0006035700000000, 0.0001653300000000 ] - [ 0.0012601000000000, -0.0000627500000000, -0.0002329500000000 ] - [ -0.0007372100000000, -0.0000171500000000, 0.0001121200000000 ] - [ -0.0011746900000000, -0.0000536700000000, 0.0001950400000000 ] - [ -0.0356819500000000, -0.0056666700000000, 0.0084881500000000 ] - [ 0.0015562000000000, -0.0110428700000000, 0.0065315000000000 ] - [ -0.0009534600000000, 0.0004400700000000, -0.0004217600000000 ] - [ -0.0152812000000000, 0.0023097400000000, -0.0057960300000000 ] - [ -0.0025471700000000, -0.0000333800000000, 0.0000509600000000 ] - [ -0.0006944100000000, 0.0000859400000000, -0.0000107600000000 ] - [ -0.0027901400000000, -0.0014539500000000, -0.0055833100000000 ] - [ 0.0011805700000000, -0.0004458200000000, 0.0008542500000000 ] - [ -0.0005559700000000, -0.0000876700000000, -0.0000771600000000 ] - [ -0.0004985400000000, 0.0002941500000000, -0.0001868900000000 ] - [ -0.0010311300000000, -0.0015446400000000, 0.0014064300000000 ] - [ -0.0006460600000000, -0.0003063100000000, 0.0001574200000000 ] - [ -0.0000146100000000, -0.0000934700000000, -0.0002759800000000 ] - [ 0.0038283900000000, 0.0021620600000000, -0.0016928900000000 ] - [ -0.0006831500000000, -0.0000142100000000, 0.0000125600000000 ] - [ -0.0006119600000000, -0.0001782500000000, -0.0003176400000000 ] - [ 0.0005502600000000, 0.0022156000000000, 0.0017584000000000 ] - [ -0.0010054500000000, 0.0013372900000000, 0.0071148000000000 ] - [ -0.0005646800000000, 0.0000133500000000, 0.0001233400000000 ] - [ -0.0006081300000000, -0.0043848000000000, -0.0032783700000000 ] - [ -0.0006366800000000, 0.0002252200000000, 0.0002494600000000 ] - [ -0.0011528000000000, -0.0000194900000000, 0.0000618900000000 ] - [ 0.0019643600000000, 0.0072736800000000, -0.0047670600000000 ] - [ 0.0017079700000000, -0.0000609200000000, -0.0000852100000000 ] - [ -0.0009647100000000, -0.0001634900000000, -0.0000077600000000 ] - [ -0.0000486300000000, -0.0000052400000000, -0.0001375400000000 ] - [ -0.0004874300000000, 0.0000011100000000, 0.0000860100000000 ] - [ -0.0011539100000000, 0.0005497600000000, 0.0004078000000000 ] - [ -0.0013700800000000, -0.0009725200000000, -0.0008135500000000 ] - [ 0.0022226400000000, -0.0000387200000000, -0.0004597300000000 ] - [ -0.0009698000000000, 0.0001083300000000, 0.0000563100000000 ] - [ -0.0011714700000000, -0.0000181400000000, -0.0001580300000000 ] - [ 0.0024216200000000, 0.0002170300000000, 0.0056079100000000 ] - [ -0.0005964100000000, -0.0002794500000000, 0.0007997500000000 ] - [ -0.0006596000000000, 0.0001549000000000, -0.0000436800000000 ] - [ 0.0899132800000000, -0.0118021200000000, 0.0059250900000000 ] - [ -0.0010709200000000, -0.0000104700000000, 0.0001120800000000 ] - [ -0.0020025400000000, -0.0002288700000000, -0.0001446800000000 ] - [ -0.0019889800000000, 0.0015707000000000, -0.0007103600000000 ] - [ 0.0000631900000000, 0.0005149000000000, 0.0000293100000000 ] - [ -0.0006845700000000, -0.0002277300000000, 0.0000417700000000 ] - [ -0.0007972100000000, 0.0001116300000000, 0.0000070400000000 ] - [ 0.0011762900000000, -0.0000130300000000, -0.0000622000000000 ] - [ -0.0009648100000000, -0.0000061500000000, 0.0001232100000000 ] - [ 0.0006034900000000, -0.0038409200000000, -0.0021759500000000 ] - [ -0.0000889200000000, -0.0003440700000000, -0.0003384600000000 ] - [ -0.0006978700000000, 0.0000736800000000, 0.0000600100000000 ] - [ -0.0006996200000000, -0.0000211500000000, -0.0001964400000000 ] - [ -0.0007015600000000, -0.0001148400000000, 0.0011056300000000 ] - [ 0.0020796800000000, -0.0005331800000000, 0.0003744800000000 ] - [ -0.0008570800000000, 0.0001204700000000, 0.0000891900000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0016065500000000, 0.0056738000000000, -0.0031967600000000 ] - [ -0.0000928900000000, 0.0000244000000000, -0.0000257200000000 ] - [ -0.0006984700000000, 0.0001358400000000, 0.0004712400000000 ] - [ 0.0004099400000000, 0.0003354700000000, -0.0002460300000000 ] - [ 0.0023553100000000, -0.0034504900000000, -0.0043660000000000 ] - [ -0.0000929000000000, -0.0000137500000000, 0.0000704200000000 ] - [ -0.0001238100000000, -0.0001746100000000, -0.0002550000000000 ] - [ -0.0001326500000000, -0.0004090400000000, -0.0001925800000000 ] - [ 0.0002036800000000, -0.0002207600000000, 0.0000142500000000 ] - [ -0.0009371900000000, -0.0002212500000000, -0.0007569200000000 ] - [ 0.0002746000000000, -0.0019038100000000, 0.0008608100000000 ] - [ -0.0000516100000000, -0.0000678400000000, 0.0000646900000000 ] - [ 0.0000649800000000, 0.0002801300000000, 0.0002047900000000 ] - [ -0.0003351100000000, 0.0007103200000000, 0.0006552000000000 ] - [ -0.0015047600000000, -0.0013088100000000, 0.0043582200000000 ] - [ -0.0001054600000000, 0.0000515500000000, -0.0000278100000000 ] - [ -0.0026166600000000, -0.0056805000000000, 0.0015541500000000 ] - [ -0.0001675500000000, 0.0000361500000000, 0.0000053500000000 ] - [ 0.0006445000000000, 0.0005276100000000, 0.0002775500000000 ] - [ -0.0000488800000000, 0.0009289400000000, 0.0004053200000000 ] - [ 0.0007727000000000, -0.0009818100000000, 0.0007213400000000 ] - [ 0.0000069000000000, -0.0000191700000000, -0.0000135500000000 ] - [ 0.0001571000000000, 0.0001292200000000, -0.0001587100000000 ] - [ -0.0002172300000000, 0.0001679000000000, -0.0001789700000000 ] - [ -0.0001677400000000, -0.0002205700000000, -0.0001734600000000 ] - [ 0.0010081300000000, -0.0009296500000000, -0.0005400400000000 ] - [ 0.0003935500000000, 0.0071274800000000, 0.0010584100000000 ] - [ -0.0000695000000000, -0.0000559700000000, -0.0000340800000000 ] - [ -0.0002831800000000, -0.0000965800000000, 0.0001928400000000 ] - [ 0.0002248200000000, -0.0002096300000000, 0.0002059800000000 ] - [ 0.0001441200000000, 0.0004086900000000, 0.0001943100000000 ] - [ -0.0000615300000000, 0.0000765700000000, 0.0000190700000000 ] - [ -0.0009922800000000, 0.0018689100000000, 0.0008408600000000 ] - [ -0.0001458300000000, 0.0000412000000000, 0.0000335100000000 ] - [ -0.0002603900000000, -0.0000985700000000, -0.0000606500000000 ] - [ 0.0008770800000000, -0.0001838900000000, 0.0011956600000000 ] - [ 0.0004108100000000, 0.0091214300000000, 0.0027181700000000 ] - [ -0.0000651800000000, 0.0000727500000000, 0.0000058500000000 ] - [ -0.0007559100000000, -0.0008270600000000, -0.0002463600000000 ] - [ -0.0000152900000000, -0.0000081800000000, -0.0000024800000000 ] - [ 0.0005368000000000, 0.0002193500000000, -0.0005699700000000 ] - [ -0.0003249500000000, 0.0002062000000000, 0.0001147800000000 ] - [ -0.0004305900000000, -0.0014267300000000, -0.0004115300000000 ] - [ -0.0001420500000000, -0.0000937800000000, -0.0000053900000000 ] - [ -0.0000152600000000, -0.0000716700000000, 0.0000230100000000 ] - [ -0.0043411900000000, 0.0085586300000000, -0.0011510200000000 ] - [ -0.0036235400000000, -0.0032172900000000, 0.0014276300000000 ] - [ -0.0000324100000000, 0.0000096700000000, -0.0000305500000000 ] - [ -0.0014200400000000, 0.0019762200000000, 0.0004286200000000 ] - [ -0.0001387200000000, 0.0001429700000000, -0.0000946300000000 ] - [ -0.0000631100000000, 0.0003468900000000, -0.0001881700000000 ] - [ -0.0033415300000000, 0.0119250500000000, -0.0038532100000000 ] - [ 0.0005529000000000, -0.0013510400000000, -0.0008703500000000 ] - [ -0.0000346800000000, -0.0000854700000000, -0.0000185900000000 ] - [ 0.0001164100000000, -0.0001450900000000, -0.0001723400000000 ] - [ -0.0002132900000000, -0.0003993800000000, -0.0003351200000000 ] - [ 0.0003924100000000, -0.0011037800000000, 0.0003546000000000 ] - [ -0.0000319700000000, -0.0004784000000000, 0.0002428200000000 ] - [ -0.0015209100000000, -0.0049140100000000, 0.0017195200000000 ] - [ -0.0000672700000000, -0.0000898100000000, 0.0000668200000000 ] - [ -0.0002237100000000, 0.0003271400000000, 0.0002708600000000 ] - [ 0.0001146900000000, 0.0004065900000000, 0.0002042900000000 ] - [ 0.0015480900000000, 0.0015205000000000, -0.0014561000000000 ] - [ -0.0001320400000000, 0.0000069800000000, 0.0000014700000000 ] - [ 0.0007156600000000, -0.0020005100000000, 0.0018711500000000 ] - [ 0.0000877400000000, -0.0000684700000000, -0.0000229400000000 ] - [ 0.0003436600000000, 0.0000684600000000, -0.0003396900000000 ] - [ -0.0006324500000000, -0.0004653800000000, -0.0001028500000000 ] - [ -0.0060616700000000, 0.0288951600000000, 0.0127481400000000 ] - [ 0.0000946300000000, 0.0000389800000000, -0.0000671000000000 ] - [ 0.0001854200000000, 0.0006695500000000, -0.0000886300000000 ] - [ -0.0002218300000000, 0.0004287500000000, 0.0003473200000000 ] - [ -0.0002861700000000, 0.0001883000000000, 0.0001762900000000 ] - [ 0.0005157800000000, -0.0001213800000000, 0.0005375200000000 ] - [ 0.0002074800000000, 0.0014287200000000, -0.0005477900000000 ] - [ 0.0000903400000000, 0.0000530200000000, -0.0000284100000000 ] - [ -0.0001440900000000, -0.0002891200000000, -0.0001235900000000 ] - [ 0.0047526600000000, -0.0110236000000000, 0.0040864600000000 ] - [ 0.0090326100000000, 0.0087391800000000, -0.0053740400000000 ] - [ 0.0000770200000000, -0.0000580400000000, 0.0000361800000000 ] - [ -0.0029359700000000, -0.0037395000000000, -0.0013331100000000 ] - [ 0.0001251900000000, 0.0001077300000000, -0.0000107200000000 ] - [ 0.0000521800000000, -0.0003087500000000, -0.0000207900000000 ] - [ 0.0013497400000000, -0.0016017800000000, 0.0002694800000000 ] - [ -0.0002855600000000, 0.0027078600000000, -0.0002637300000000 ] - [ 0.0000989700000000, 0.0000574300000000, 0.0001197800000000 ] - [ -0.0000342000000000, 0.0000564500000000, -0.0001299700000000 ] - [ 0.0002824600000000, 0.0001929400000000, -0.0000449300000000 ] - [ 0.0005559800000000, 0.0007768100000000, -0.0002919400000000 ] - [ 0.0000393300000000, 0.0003702200000000, -0.0001419700000000 ] - [ -0.0026956800000000, 0.0092685800000000, -0.0085803000000000 ] - [ 0.0000524900000000, 0.0000577800000000, 0.0000876800000000 ] - [ 0.0001140700000000, -0.0000927000000000, -0.0001056100000000 ] - [ -0.0008879900000000, 0.0002008400000000, 0.0003017200000000 ] - [ -0.0011049600000000, -0.0039843600000000, 0.0016284200000000 ] - [ 0.0000796800000000, -0.0001034900000000, 0.0000693000000000 ] - [ 0.0046974800000000, 0.0053932200000000, 0.0057334300000000 ] - [ 0.0000355700000000, -0.0000291300000000, 0.0000873900000000 ] - [ 0.0001939400000000, -0.0001353600000000, 0.0000442400000000 ] - [ -0.0069119000000000, 0.0074834800000000, -0.0060823100000000 ] - [ 0.0005879200000000, 0.0004908100000000, 0.0024853200000000 ] - [ 0.0000607000000000, -0.0000196300000000, 0.0000188900000000 ] - [ -0.0001080900000000, 0.0003408900000000, 0.0000767000000000 ] - [ 0.0000702900000000, 0.0002043500000000, 0.0000042600000000 ] - [ -0.0022939600000000, 0.0001625000000000, 0.0004422700000000 ] - [ 0.0002652500000000, 0.0000300600000000, -0.0001664500000000 ] - [ -0.0004355500000000, 0.0023657200000000, -0.0000031200000000 ] - [ 0.0002053400000000, 0.0000632600000000, 0.0000122500000000 ] - [ 0.0000184300000000, -0.0000487300000000, -0.0000673200000000 ] - [ -0.0004442800000000, -0.0017052300000000, -0.0008666300000000 ] - [ 0.0005245200000000, -0.0002650800000000, -0.0013905900000000 ] - [ -0.0001260900000000, -0.0000630100000000, 0.0000150900000000 ] - [ 0.0120855400000000, -0.0728811700000000, -0.0080509200000000 ] - [ 0.0000723800000000, 0.0000130300000000, 0.0000517200000000 ] - [ 0.0016386800000000, -0.0002541900000000, 0.0004026600000000 ] - [ -0.0001597800000000, -0.0002534300000000, 0.0001605900000000 ] - [ -0.0005812300000000, -0.0004497600000000, 0.0011365700000000 ] - [ 0.0001704000000000, 0.0000024800000000, 0.0000716700000000 ] - [ 0.0000447900000000, 0.0001717400000000, -0.0000497500000000 ] - [ -0.0000742100000000, 0.0004481700000000, -0.0000580600000000 ] - [ -0.0000540900000000, 0.0001031400000000, -0.0001164100000000 ] - [ 0.0038220200000000, 0.0027667100000000, 0.0001580500000000 ] - [ -0.0004100000000000, 0.0028757400000000, 0.0006835900000000 ] - [ 0.0000071700000000, 0.0000538500000000, 0.0000375400000000 ] - [ 0.0001806900000000, -0.0001375200000000, -0.0000518000000000 ] - [ 0.0000820400000000, -0.0001416000000000, -0.0000498300000000 ] - [ -0.0004734700000000, 0.0001372600000000, -0.0006944800000000 ] - [ 0.0001833200000000, -0.0000783600000000, 0.0000137900000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015374600000000, -0.0057148400000000, 0.0031944900000000 ] - [ 0.0000553200000000, -0.0000592700000000, 0.0000506200000000 ] - [ 0.0006725600000000, -0.0000963100000000, -0.0005112800000000 ] - [ -0.0004419700000000, -0.0003004000000000, 0.0002154300000000 ] - [ -0.0023131300000000, 0.0034854000000000, 0.0043871200000000 ] - [ 0.0001333400000000, 0.0000466500000000, -0.0000467900000000 ] - [ 0.0001621100000000, 0.0001447300000000, 0.0002317000000000 ] - [ 0.0001625100000000, 0.0003755400000000, 0.0001622500000000 ] - [ -0.0001658400000000, 0.0002551500000000, -0.0000411800000000 ] - [ 0.0009717100000000, 0.0002523500000000, 0.0007328700000000 ] - [ -0.0002314100000000, 0.0018594500000000, -0.0008292700000000 ] - [ 0.0000882900000000, 0.0000350000000000, -0.0000382100000000 ] - [ -0.0001045100000000, -0.0003161400000000, -0.0002300300000000 ] - [ 0.0003058900000000, -0.0007506500000000, -0.0006932800000000 ] - [ 0.0014602900000000, 0.0013199700000000, -0.0043318700000000 ] - [ 0.0000767600000000, -0.0000113600000000, 0.0000664700000000 ] - [ 0.0025590900000000, 0.0057168700000000, -0.0016153900000000 ] - [ 0.0000628900000000, -0.0000436300000000, -0.0000354000000000 ] - [ -0.0007574300000000, -0.0005266100000000, -0.0002550300000000 ] - [ -0.0000584800000000, -0.0009164600000000, -0.0003724100000000 ] - [ -0.0006508000000000, 0.0009745400000000, -0.0007327400000000 ] - [ 0.0001061700000000, 0.0000207000000000, -0.0000082700000000 ] - [ -0.0000418200000000, -0.0001302500000000, 0.0001764100000000 ] - [ 0.0003375000000000, -0.0001616600000000, 0.0001908100000000 ] - [ 0.0002846500000000, 0.0002192500000000, 0.0001917600000000 ] - [ -0.0009102400000000, 0.0009379200000000, 0.0005689900000000 ] - [ -0.0005758500000000, -0.0067344700000000, -0.0009490700000000 ] - [ 0.0001901200000000, 0.0000587500000000, 0.0000184100000000 ] - [ 0.0001818200000000, 0.0000872300000000, -0.0001619100000000 ] - [ -0.0003318800000000, 0.0002023700000000, -0.0001799500000000 ] - [ -0.0001810200000000, -0.0004477100000000, -0.0002089000000000 ] - [ 0.0000390000000000, -0.0000972600000000, -0.0000149500000000 ] - [ 0.0009944000000000, -0.0019283400000000, -0.0008209500000000 ] - [ 0.0001724900000000, -0.0001258800000000, -0.0000287100000000 ] - [ 0.0002714800000000, 0.0001731500000000, 0.0000511900000000 ] - [ -0.0008697900000000, 0.0002578200000000, -0.0012191100000000 ] - [ -0.0003924700000000, -0.0087130900000000, -0.0023737500000000 ] - [ 0.0000390400000000, 0.0000150200000000, -0.0000044700000000 ] - [ 0.0007384200000000, 0.0007439000000000, 0.0002422500000000 ] - [ -0.0000068800000000, -0.0000781600000000, -0.0000023100000000 ] - [ -0.0005609400000000, -0.0001317900000000, 0.0005649700000000 ] - [ 0.0003027700000000, -0.0001212700000000, -0.0001179600000000 ] - [ 0.0004057300000000, 0.0013450500000000, 0.0004218200000000 ] - [ 0.0001206500000000, 0.0000111600000000, 0.0000099800000000 ] - [ 0.0000394900000000, -0.0000135400000000, -0.0000284000000000 ] - [ 0.0045003800000000, -0.0084714100000000, 0.0010519300000000 ] - [ 0.0036549900000000, 0.0032963700000000, -0.0014254300000000 ] - [ 0.0000492600000000, 0.0000657300000000, 0.0000397500000000 ] - [ 0.0013044400000000, -0.0020560900000000, -0.0003907400000000 ] - [ 0.0001110300000000, -0.0001182500000000, 0.0000932400000000 ] - [ 0.0000394500000000, -0.0003660700000000, 0.0001847900000000 ] - [ 0.0034864500000000, -0.0119687500000000, 0.0038590000000000 ] - [ -0.0005316500000000, 0.0013393800000000, 0.0008766000000000 ] - [ 0.0000601400000000, 0.0000683300000000, 0.0000239700000000 ] - [ -0.0000912300000000, 0.0001662700000000, 0.0001688400000000 ] - [ 0.0002345000000000, 0.0004152500000000, 0.0003264100000000 ] - [ -0.0003656100000000, 0.0010874900000000, -0.0003595200000000 ] - [ 0.0000573100000000, 0.0004608900000000, -0.0002449400000000 ] - [ 0.0015513800000000, 0.0049074500000000, -0.0017352400000000 ] - [ 0.0000891400000000, 0.0001058500000000, -0.0000609900000000 ] - [ 0.0001940500000000, -0.0003023600000000, -0.0002710600000000 ] - [ -0.0001446300000000, -0.0003837800000000, -0.0002011300000000 ] - [ -0.0016423700000000, -0.0015014900000000, 0.0014136000000000 ] - [ 0.0000195100000000, -0.0000066800000000, -0.0000225300000000 ] - [ -0.0007022000000000, 0.0019535300000000, -0.0018680900000000 ] - [ -0.0001070900000000, 0.0000574200000000, -0.0000186700000000 ] - [ -0.0003659700000000, -0.0000546100000000, 0.0003845000000000 ] - [ 0.0006211200000000, 0.0004881700000000, 0.0001449600000000 ] - [ 0.0059309000000000, -0.0283992100000000, -0.0125259400000000 ] - [ -0.0000775200000000, -0.0000277000000000, 0.0000209100000000 ] - [ -0.0001698800000000, -0.0006797300000000, 0.0001338200000000 ] - [ 0.0002462800000000, -0.0004436100000000, -0.0003033600000000 ] - [ 0.0003024000000000, -0.0001769100000000, -0.0001289200000000 ] - [ -0.0005020500000000, 0.0001318700000000, -0.0004885900000000 ] - [ -0.0001903600000000, -0.0014436200000000, 0.0004915800000000 ] - [ -0.0000675600000000, -0.0000664200000000, -0.0000170700000000 ] - [ 0.0001207100000000, 0.0002757600000000, 0.0001646700000000 ] - [ -0.0048465400000000, 0.0109542500000000, -0.0040053400000000 ] - [ -0.0092082000000000, -0.0087984500000000, 0.0054234900000000 ] - [ -0.0000971900000000, 0.0000681400000000, -0.0000793000000000 ] - [ 0.0028885700000000, 0.0038032400000000, 0.0013660500000000 ] - [ -0.0002143100000000, -0.0000211000000000, 0.0000366500000000 ] - [ -0.0000712200000000, 0.0002719200000000, -0.0001665900000000 ] - [ -0.0013780700000000, 0.0015510700000000, -0.0004695900000000 ] - [ 0.0003088800000000, -0.0027345700000000, 0.0004532600000000 ] - [ -0.0000804700000000, -0.0000871300000000, 0.0000657000000000 ] - [ 0.0000552400000000, -0.0000283600000000, -0.0000547800000000 ] - [ -0.0002639100000000, -0.0001628600000000, -0.0001316900000000 ] - [ -0.0005396100000000, -0.0008108500000000, 0.0001093100000000 ] - [ -0.0000171400000000, -0.0003998100000000, -0.0000454200000000 ] - [ 0.0026785000000000, -0.0091533600000000, 0.0086671000000000 ] - [ -0.0000327500000000, -0.0000261600000000, 0.0000926300000000 ] - [ -0.0001337300000000, 0.0001313500000000, -0.0000784900000000 ] - [ 0.0008759800000000, -0.0001593300000000, -0.0004896100000000 ] - [ 0.0011066400000000, 0.0039361800000000, -0.0014779800000000 ] - [ -0.0001002200000000, 0.0000640200000000, 0.0001156900000000 ] - [ -0.0047671700000000, -0.0053840900000000, -0.0056046400000000 ] - [ -0.0000583000000000, 0.0000640500000000, 0.0000996000000000 ] - [ -0.0002880700000000, 0.0000474500000000, -0.0000706200000000 ] - [ 0.0068901600000000, -0.0076236600000000, 0.0061276600000000 ] - [ -0.0005033500000000, -0.0005793100000000, -0.0024439300000000 ] - [ 0.0000259100000000, -0.0000720200000000, 0.0000102300000000 ] - [ 0.0001889400000000, -0.0002539400000000, -0.0001072400000000 ] - [ 0.0000201200000000, -0.0001088400000000, -0.0000318600000000 ] - [ 0.0023731400000000, -0.0002563700000000, -0.0004621700000000 ] - [ -0.0001802700000000, -0.0001187400000000, 0.0001311200000000 ] - [ 0.0005321400000000, -0.0022749400000000, 0.0000264700000000 ] - [ -0.0001210100000000, 0.0000286100000000, 0.0000124100000000 ] - [ -0.0001065900000000, 0.0001403100000000, 0.0000416200000000 ] - [ 0.0003397900000000, 0.0017813500000000, 0.0008655000000000 ] - [ -0.0006097500000000, 0.0001782700000000, 0.0014227400000000 ] - [ 0.0000380600000000, -0.0000268000000000, 0.0000066200000000 ] - [ -0.0117519800000000, 0.0718811000000000, 0.0074653100000000 ] - [ -0.0000286100000000, 0.0000609600000000, 0.0000327500000000 ] - [ -0.0015967200000000, 0.0001796000000000, -0.0004884900000000 ] - [ 0.0002057900000000, 0.0001816600000000, -0.0002443100000000 ] - [ 0.0005336800000000, 0.0003591000000000, -0.0010465900000000 ] - [ -0.0002093100000000, -0.0000806600000000, 0.0000195000000000 ] - [ -0.0000936500000000, -0.0000910800000000, -0.0000382400000000 ] - [ 0.0000343000000000, -0.0003679800000000, -0.0000271900000000 ] - [ 0.0000110700000000, -0.0001842500000000, 0.0000289800000000 ] - [ -0.0038105600000000, -0.0028064900000000, -0.0002394900000000 ] - [ 0.0003571300000000, -0.0027979500000000, -0.0006008300000000 ] - [ -0.0000537400000000, 0.0000292100000000, 0.0000538300000000 ] - [ -0.0001304300000000, 0.0002155200000000, -0.0000320300000000 ] - [ -0.0000384700000000, 0.0002159000000000, -0.0000292000000000 ] - [ 0.0005150300000000, -0.0002064300000000, 0.0007779700000000 ] - [ -0.0001405600000000, 0.0000003400000000, 0.0000711500000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0016262000000000, 0.0035032700000000, 0.0084300600000000 ] - [ 0.0000487700000000, -0.0000415200000000, 0.0000303800000000 ] - [ 0.0001211800000000, -0.0000584800000000, -0.0003195800000000 ] - [ -0.0001712000000000, 0.0002146900000000, -0.0000856200000000 ] - [ 0.0014167400000000, -0.0014515400000000, -0.0027983200000000 ] - [ 0.0000779200000000, 0.0000427700000000, 0.0000295600000000 ] - [ 0.0002025200000000, 0.0001934300000000, 0.0002832300000000 ] - [ -0.0001111400000000, 0.0001130000000000, 0.0000918800000000 ] - [ 0.0000722700000000, 0.0001814900000000, -0.0002523800000000 ] - [ -0.0007688100000000, 0.0000572100000000, -0.0005507400000000 ] - [ -0.0000716500000000, 0.0006134100000000, 0.0002937400000000 ] - [ 0.0000210700000000, -0.0000020400000000, 0.0000111100000000 ] - [ -0.0004638100000000, -0.0000753300000000, 0.0004268800000000 ] - [ 0.0003365900000000, -0.0002849500000000, 0.0001357600000000 ] - [ 0.0042521800000000, 0.0060386700000000, -0.0018488000000000 ] - [ 0.0000465400000000, 0.0000274100000000, 0.0000637200000000 ] - [ -0.0010120800000000, 0.0003009500000000, 0.0022187300000000 ] - [ 0.0000601200000000, -0.0000759000000000, -0.0000779500000000 ] - [ 0.0002063600000000, 0.0003756200000000, 0.0004330100000000 ] - [ 0.0011337500000000, 0.0010340400000000, 0.0016388200000000 ] - [ 0.0001570500000000, -0.0003132000000000, -0.0006050400000000 ] - [ 0.0000668000000000, -0.0000137600000000, 0.0000092900000000 ] - [ 0.0000616700000000, 0.0002089600000000, -0.0002069400000000 ] - [ 0.0006663200000000, 0.0007102500000000, -0.0009224800000000 ] - [ 0.0003165000000000, -0.0000897900000000, -0.0000134500000000 ] - [ -0.0006098700000000, 0.0002035200000000, 0.0004078500000000 ] - [ 0.0049318500000000, 0.0004227700000000, 0.0080284600000000 ] - [ 0.0002403600000000, 0.0001129200000000, 0.0000564500000000 ] - [ -0.0000828100000000, -0.0000784300000000, -0.0000730100000000 ] - [ -0.0000792900000000, -0.0000224400000000, -0.0000804400000000 ] - [ -0.0021996400000000, -0.0036318400000000, -0.0044767200000000 ] - [ 0.0000120100000000, -0.0000585300000000, -0.0000278800000000 ] - [ -0.0025037300000000, 0.0025080300000000, 0.0007383200000000 ] - [ 0.0001433800000000, -0.0000304200000000, -0.0001050600000000 ] - [ 0.0000051200000000, -0.0000263800000000, -0.0000569600000000 ] - [ -0.0006783500000000, -0.0002397900000000, -0.0007132200000000 ] - [ 0.0029392100000000, 0.0001263900000000, 0.0079517600000000 ] - [ 0.0000724600000000, 0.0000102400000000, 0.0000151400000000 ] - [ -0.0001500200000000, -0.0002149200000000, 0.0004229600000000 ] - [ -0.0001405600000000, -0.0002598800000000, 0.0000395700000000 ] - [ 0.0004300900000000, 0.0001611600000000, -0.0008548200000000 ] - [ -0.0000875800000000, 0.0000208900000000, -0.0000089700000000 ] - [ -0.0002583600000000, -0.0009924500000000, -0.0002010900000000 ] - [ 0.0000619000000000, -0.0000319100000000, 0.0000331100000000 ] - [ 0.0000560800000000, -0.0000538200000000, 0.0000295000000000 ] - [ 0.0028195200000000, -0.0004265700000000, 0.0063569200000000 ] - [ 0.0014776100000000, 0.0009279100000000, -0.0003868900000000 ] - [ 0.0000000000000000, -0.0000266600000000, 0.0000421000000000 ] - [ 0.0011436100000000, -0.0009613600000000, 0.0042269500000000 ] - [ 0.0001612100000000, -0.0001586200000000, 0.0000633800000000 ] - [ 0.0000552700000000, -0.0001534900000000, 0.0000780400000000 ] - [ 0.0016026500000000, -0.0037585700000000, 0.0079681200000000 ] - [ 0.0002307900000000, -0.0003991600000000, -0.0007896200000000 ] - [ 0.0000455600000000, -0.0000085900000000, 0.0000051500000000 ] - [ -0.0001492900000000, 0.0001211300000000, -0.0002394200000000 ] - [ 0.0000297800000000, 0.0000535200000000, -0.0001289200000000 ] - [ 0.0006980600000000, -0.0004306600000000, 0.0004029300000000 ] - [ -0.0001589100000000, 0.0001279900000000, -0.0000740400000000 ] - [ -0.0017806000000000, -0.0023816200000000, 0.0030960600000000 ] - [ 0.0001138700000000, 0.0001134700000000, -0.0000761000000000 ] - [ -0.0000355300000000, -0.0001529100000000, -0.0000701500000000 ] - [ 0.0005215700000000, -0.0007866700000000, -0.0009734000000000 ] - [ 0.0027082600000000, 0.0028744200000000, -0.0046281700000000 ] - [ 0.0000037900000000, 0.0000393200000000, -0.0000531100000000 ] - [ 0.0058288300000000, -0.0040792500000000, 0.0124163800000000 ] - [ -0.0000857700000000, 0.0000396000000000, 0.0000064800000000 ] - [ -0.0000204400000000, 0.0000094400000000, 0.0001844600000000 ] - [ 0.0001300800000000, 0.0006192700000000, 0.0004307700000000 ] - [ -0.0077353000000000, 0.0161922800000000, -0.0007023900000000 ] - [ -0.0000996900000000, -0.0000673400000000, -0.0000283000000000 ] - [ -0.0003152800000000, 0.0003053700000000, -0.0004048700000000 ] - [ 0.0002810000000000, -0.0000977800000000, -0.0000879700000000 ] - [ -0.0000653100000000, 0.0000305000000000, 0.0003441500000000 ] - [ -0.0000193800000000, -0.0004022900000000, 0.0006478800000000 ] - [ 0.0000753800000000, 0.0004835100000000, 0.0003161100000000 ] - [ -0.0000277700000000, -0.0000104600000000, -0.0000319500000000 ] - [ -0.0000828600000000, -0.0001653700000000, -0.0003516100000000 ] - [ -0.0098776300000000, 0.0031340600000000, -0.0045190700000000 ] - [ -0.0051078000000000, -0.0052728900000000, -0.0028735400000000 ] - [ -0.0000962300000000, 0.0001263100000000, -0.0000815900000000 ] - [ 0.0048940200000000, -0.0010051400000000, -0.0027934800000000 ] - [ -0.0004131600000000, 0.0000340300000000, 0.0001658100000000 ] - [ -0.0000797400000000, -0.0000101700000000, -0.0000278700000000 ] - [ 0.0051654500000000, 0.0000659300000000, 0.0020026400000000 ] - [ 0.0004918400000000, 0.0001464200000000, 0.0008684700000000 ] - [ -0.0000243600000000, -0.0000243600000000, 0.0000761200000000 ] - [ 0.0003962900000000, -0.0003961000000000, -0.0003547100000000 ] - [ -0.0002867700000000, -0.0003373200000000, 0.0002167200000000 ] - [ -0.0004515700000000, -0.0000968100000000, 0.0001289800000000 ] - [ 0.0001109400000000, -0.0000103800000000, -0.0000468100000000 ] - [ 0.0020862600000000, -0.0088250800000000, 0.0009837200000000 ] - [ -0.0000370000000000, -0.0000214200000000, 0.0000957800000000 ] - [ -0.0000037600000000, 0.0001555900000000, -0.0001971300000000 ] - [ -0.0007498500000000, 0.0008068000000000, 0.0002104200000000 ] - [ -0.0072725600000000, 0.0012900000000000, 0.0126569700000000 ] - [ -0.0000523500000000, -0.0000240400000000, 0.0000651500000000 ] - [ 0.0037763100000000, 0.0061302200000000, 0.0007100300000000 ] - [ -0.0000336000000000, 0.0000897400000000, 0.0001141200000000 ] - [ -0.0001910400000000, 0.0000096700000000, 0.0000415900000000 ] - [ 0.0039342700000000, -0.0055093300000000, 0.0001964200000000 ] - [ 0.0002654700000000, 0.0001877800000000, 0.0028530900000000 ] - [ -0.0000099900000000, -0.0000698100000000, 0.0000187300000000 ] - [ 0.0001318300000000, 0.0000982300000000, -0.0000703500000000 ] - [ 0.0000650700000000, 0.0000309500000000, -0.0000440300000000 ] - [ -0.0013240900000000, -0.0001642800000000, 0.0004073900000000 ] - [ -0.0000873600000000, -0.0003183800000000, -0.0001838600000000 ] - [ 0.0004388200000000, 0.0005790200000000, -0.0007966800000000 ] - [ -0.0001061100000000, 0.0000441500000000, 0.0000184400000000 ] - [ -0.0000271900000000, 0.0000484200000000, -0.0000295500000000 ] - [ -0.0052290500000000, -0.0014763000000000, 0.0078579600000000 ] - [ -0.0003651900000000, 0.0008794600000000, 0.0014876200000000 ] - [ -0.0000324800000000, -0.0000174700000000, 0.0000020000000000 ] - [ -0.0057004600000000, -0.0079455700000000, -0.0652537400000000 ] - [ -0.0000508400000000, 0.0000434000000000, 0.0000434000000000 ] - [ -0.0006435000000000, 0.0001613300000000, -0.0001092800000000 ] - [ -0.0000816900000000, 0.0004095500000000, -0.0001148700000000 ] - [ -0.0000359500000000, -0.0011264600000000, 0.0013848700000000 ] - [ -0.0000180800000000, -0.0000630400000000, 0.0000499700000000 ] - [ -0.0000751100000000, 0.0000463800000000, -0.0000889400000000 ] - [ -0.0000039200000000, 0.0000567700000000, 0.0000108400000000 ] - [ -0.0001841800000000, -0.0001089400000000, -0.0000386900000000 ] - [ 0.0021075200000000, 0.0001560900000000, -0.0016903800000000 ] - [ -0.0004038000000000, 0.0006816700000000, -0.0006650300000000 ] - [ -0.0000067100000000, 0.0000321500000000, 0.0000746200000000 ] - [ 0.0011689500000000, 0.0000489700000000, 0.0001492300000000 ] - [ -0.0001292900000000, 0.0000457600000000, 0.0001556200000000 ] - [ -0.0003094900000000, 0.0006914100000000, 0.0018002600000000 ] - [ -0.0000235500000000, -0.0000110900000000, 0.0000338500000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013018300000000, -0.0036895100000000, -0.0093152100000000 ] - [ -0.0000821800000000, 0.0000044100000000, -0.0000012400000000 ] - [ -0.0001449000000000, 0.0001049300000000, 0.0002758000000000 ] - [ 0.0001365100000000, -0.0001784500000000, 0.0000574400000000 ] - [ -0.0013910800000000, 0.0014879900000000, 0.0028348000000000 ] - [ -0.0000413500000000, -0.0000075500000000, -0.0000018000000000 ] - [ -0.0001714900000000, -0.0002317800000000, -0.0003178200000000 ] - [ 0.0001429900000000, -0.0001469000000000, -0.0001271800000000 ] - [ -0.0000358600000000, -0.0001474700000000, 0.0002264100000000 ] - [ 0.0008087500000000, -0.0000295000000000, 0.0005347200000000 ] - [ 0.0001092100000000, -0.0006547400000000, -0.0002647000000000 ] - [ 0.0000118200000000, -0.0000345000000000, 0.0000202800000000 ] - [ 0.0004306400000000, 0.0000384100000000, -0.0004616500000000 ] - [ -0.0003633200000000, 0.0002382800000000, -0.0001963400000000 ] - [ -0.0042672300000000, -0.0059663900000000, 0.0019253000000000 ] - [ -0.0000700700000000, 0.0000173600000000, -0.0000177700000000 ] - [ 0.0008888700000000, -0.0003228500000000, -0.0022397400000000 ] - [ -0.0001601700000000, 0.0000658800000000, 0.0000432900000000 ] - [ -0.0003186600000000, -0.0003750900000000, -0.0004115200000000 ] - [ -0.0012423100000000, -0.0010331400000000, -0.0016070000000000 ] - [ -0.0000423900000000, 0.0003161200000000, 0.0005899100000000 ] - [ 0.0000432400000000, 0.0000168700000000, -0.0000343700000000 ] - [ 0.0000530300000000, -0.0002127700000000, 0.0002287000000000 ] - [ -0.0005604000000000, -0.0007160100000000, 0.0009424200000000 ] - [ -0.0002067600000000, 0.0000922100000000, 0.0000364400000000 ] - [ 0.0007192700000000, -0.0002009000000000, -0.0003812900000000 ] - [ -0.0047999700000000, -0.0004831100000000, -0.0080313600000000 ] - [ -0.0001212800000000, -0.0001112900000000, -0.0000739200000000 ] - [ -0.0000135000000000, 0.0000677400000000, 0.0001097700000000 ] - [ -0.0000312200000000, 0.0000195500000000, 0.0001026300000000 ] - [ 0.0021788700000000, 0.0036311900000000, 0.0044868800000000 ] - [ -0.0000376300000000, 0.0000334900000000, 0.0000275900000000 ] - [ 0.0025228000000000, -0.0025896300000000, -0.0007164200000000 ] - [ -0.0001202500000000, -0.0000502300000000, 0.0001110200000000 ] - [ 0.0000035500000000, 0.0000970100000000, 0.0000443500000000 ] - [ 0.0006976500000000, 0.0003201400000000, 0.0007105100000000 ] - [ -0.0028792200000000, 0.0003639100000000, -0.0075728800000000 ] - [ -0.0000911800000000, 0.0000682100000000, -0.0000081000000000 ] - [ 0.0001350900000000, 0.0001392000000000, -0.0004342200000000 ] - [ 0.0001246500000000, 0.0001779600000000, -0.0000457700000000 ] - [ -0.0004395300000000, -0.0000893900000000, 0.0008521600000000 ] - [ 0.0000630800000000, 0.0000649400000000, 0.0000059100000000 ] - [ 0.0002341400000000, 0.0009183000000000, 0.0002089200000000 ] - [ -0.0000786000000000, -0.0000452300000000, -0.0000264400000000 ] - [ -0.0000350400000000, -0.0000293100000000, -0.0000362300000000 ] - [ -0.0027005200000000, 0.0004723800000000, -0.0064770800000000 ] - [ -0.0014795600000000, -0.0008617700000000, 0.0004037300000000 ] - [ 0.0000126700000000, 0.0000978900000000, -0.0000290700000000 ] - [ -0.0011785800000000, 0.0009616200000000, -0.0042040100000000 ] - [ -0.0001931800000000, 0.0001908800000000, -0.0000715700000000 ] - [ -0.0000808300000000, 0.0001340000000000, -0.0000821600000000 ] - [ -0.0016340900000000, 0.0037524100000000, -0.0080112000000000 ] - [ -0.0002057400000000, 0.0003761000000000, 0.0007905700000000 ] - [ -0.0000159600000000, -0.0000160700000000, -0.0000061600000000 ] - [ 0.0001787000000000, -0.0000989400000000, 0.0002403800000000 ] - [ -0.0000096100000000, -0.0000418700000000, 0.0001153500000000 ] - [ -0.0006723700000000, 0.0004086200000000, -0.0004026100000000 ] - [ 0.0001885900000000, -0.0001509800000000, 0.0000755900000000 ] - [ 0.0018027100000000, 0.0023926700000000, -0.0030940500000000 ] - [ -0.0000872300000000, -0.0000900900000000, 0.0000735800000000 ] - [ 0.0000016500000000, 0.0001893300000000, 0.0000803100000000 ] - [ -0.0005631400000000, 0.0008240600000000, 0.0009827500000000 ] - [ -0.0028306200000000, -0.0028952700000000, 0.0046155000000000 ] - [ -0.0001132000000000, -0.0000372700000000, 0.0000296100000000 ] - [ -0.0058862700000000, 0.0040913600000000, -0.0125987700000000 ] - [ 0.0000644700000000, -0.0000472100000000, -0.0000498800000000 ] - [ -0.0000056700000000, 0.0000021100000000, -0.0001409900000000 ] - [ -0.0001451200000000, -0.0006161200000000, -0.0003928800000000 ] - [ 0.0077866200000000, -0.0160768000000000, 0.0006372900000000 ] - [ 0.0001171100000000, 0.0000739300000000, -0.0000217300000000 ] - [ 0.0003299200000000, -0.0003144200000000, 0.0004519500000000 ] - [ -0.0002651600000000, 0.0000844800000000, 0.0001366700000000 ] - [ 0.0000771400000000, -0.0000150900000000, -0.0002958000000000 ] - [ 0.0000394800000000, 0.0004133500000000, -0.0006039100000000 ] - [ -0.0000554500000000, -0.0005056200000000, -0.0003695200000000 ] - [ 0.0000492500000000, 0.0000023900000000, -0.0000119800000000 ] - [ 0.0000594800000000, 0.0001557000000000, 0.0003986300000000 ] - [ 0.0097831600000000, -0.0031656300000000, 0.0046520800000000 ] - [ 0.0050757600000000, 0.0052879700000000, 0.0027741500000000 ] - [ 0.0000735800000000, -0.0001174300000000, 0.0000404600000000 ] - [ -0.0049813400000000, 0.0010964600000000, 0.0028701700000000 ] - [ 0.0003251900000000, 0.0000535400000000, -0.0001389200000000 ] - [ 0.0000591200000000, -0.0000303900000000, -0.0001607400000000 ] - [ -0.0051305700000000, -0.0001000800000000, -0.0021752300000000 ] - [ -0.0004740300000000, -0.0001776200000000, -0.0006904400000000 ] - [ 0.0000439900000000, -0.0000050800000000, 0.0001109400000000 ] - [ -0.0003783000000000, 0.0004310500000000, 0.0001720900000000 ] - [ 0.0003041000000000, 0.0003656800000000, -0.0003888400000000 ] - [ 0.0004722300000000, 0.0000667300000000, -0.0003177300000000 ] - [ -0.0000878400000000, -0.0000168400000000, -0.0001440300000000 ] - [ -0.0020734000000000, 0.0089163600000000, -0.0007659400000000 ] - [ 0.0000553200000000, 0.0000549200000000, 0.0000850200000000 ] - [ -0.0000173600000000, -0.0001217300000000, 0.0000106400000000 ] - [ 0.0007389700000000, -0.0007734300000000, -0.0003920100000000 ] - [ 0.0071586900000000, -0.0013092100000000, -0.0123823200000000 ] - [ 0.0000348600000000, -0.0000179500000000, 0.0001207700000000 ] - [ -0.0038121100000000, -0.0061300200000000, -0.0004957800000000 ] - [ 0.0000117500000000, -0.0000541900000000, 0.0000743700000000 ] - [ 0.0000982500000000, -0.0001032600000000, -0.0000663600000000 ] - [ -0.0040228500000000, 0.0054147300000000, -0.0002703800000000 ] - [ -0.0001798100000000, -0.0002620000000000, -0.0028267800000000 ] - [ 0.0000947100000000, -0.0000229900000000, 0.0000116700000000 ] - [ -0.0000497000000000, -0.0000075200000000, 0.0000412000000000 ] - [ 0.0000274000000000, 0.0000673500000000, 0.0000205400000000 ] - [ 0.0014209100000000, 0.0000730700000000, -0.0004388100000000 ] - [ 0.0001725400000000, 0.0002317100000000, 0.0001492000000000 ] - [ -0.0003503200000000, -0.0004842500000000, 0.0008287200000000 ] - [ 0.0001904400000000, 0.0000472700000000, 0.0000085500000000 ] - [ -0.0000622700000000, 0.0000397600000000, 0.0000009400000000 ] - [ 0.0052392400000000, 0.0015825400000000, -0.0080017800000000 ] - [ 0.0002818100000000, -0.0009795200000000, -0.0014717100000000 ] - [ -0.0000543000000000, -0.0000733000000000, 0.0000200400000000 ] - [ 0.0059310100000000, 0.0075754600000000, 0.0660136400000000 ] - [ 0.0000920500000000, 0.0000308900000000, 0.0000404600000000 ] - [ 0.0006944900000000, -0.0002424100000000, 0.0000318800000000 ] - [ 0.0001255400000000, -0.0004846000000000, 0.0000267400000000 ] - [ -0.0000124200000000, 0.0010537200000000, -0.0013048400000000 ] - [ -0.0000180500000000, -0.0000162800000000, 0.0000395500000000 ] - [ 0.0000254500000000, 0.0000384100000000, 0.0000038600000000 ] - [ -0.0000409900000000, 0.0000272500000000, -0.0000963700000000 ] - [ 0.0001423300000000, 0.0000294300000000, -0.0000498800000000 ] - [ -0.0021620500000000, -0.0002458900000000, 0.0015864200000000 ] - [ 0.0003617300000000, -0.0005977900000000, 0.0007533600000000 ] - [ -0.0000397000000000, 0.0000529400000000, 0.0000150800000000 ] - [ -0.0011338300000000, 0.0000292700000000, -0.0002363800000000 ] - [ 0.0001764600000000, 0.0000292600000000, -0.0002331400000000 ] - [ 0.0003561100000000, -0.0007813200000000, -0.0017249200000000 ] - [ 0.0000681600000000, -0.0000691400000000, 0.0000499400000000 ]