# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c5b3cdc6-a0f3-44ec-acc6-3fbcae3ae0d2/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 Rb2PrCl5 / Pnma (62) / materials id 28275](https://mdr.nims.go.jp/datasets/ca818431-4869-4eba-885a-3d9ca9343703) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.142294919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.858599280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.212730640000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.926522900000000, 0.457404290000000, 0.337834950000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.573477100000000, 0.542595710000000, 0.837834950000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.073477100000000, 0.957404290000000, 0.662165050000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.426522900000000, 0.042595710000000, 0.162165050000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.073477100000000, 0.542595710000000, 0.662165050000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.426522900000000, 0.457404290000000, 0.162165050000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.926522900000000, 0.042595710000000, 0.337834950000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.573477100000000, 0.957404290000000, 0.837834950000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.176946980000000, 0.250000000000000, 0.378268970000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.323053020000000, 0.750000000000000, 0.878268970000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.823053020000000, 0.750000000000000, 0.621731030000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.676946980000000, 0.250000000000000, 0.121731030000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.989639950000000, 0.750000000000000, 0.089621010000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.510360050000000, 0.250000000000000, 0.589621010000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.010360050000000, 0.250000000000000, 0.910378990000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.489639950000000, 0.750000000000000, 0.410378990000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.800699180000000, 0.250000000000000, 0.656253970000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.699300820000000, 0.750000000000000, 0.156253970000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.199300820000000, 0.750000000000000, 0.343746030000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.300699180000000, 0.250000000000000, 0.843746030000000 ] mass: 35.453000 - symbol: Rb # 21 coordinates: [ 0.671670240000000, 0.005088420000000, 0.444538140000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.828329760000000, 0.994911580000000, 0.944538140000000 ] mass: 85.467800 - symbol: Rb # 23 coordinates: [ 0.328329760000000, 0.505088420000000, 0.555461860000000 ] mass: 85.467800 - symbol: Rb # 24 coordinates: [ 0.171670240000000, 0.494911580000000, 0.055461860000000 ] mass: 85.467800 - symbol: Rb # 25 coordinates: [ 0.828329760000000, 0.505088420000000, 0.944538140000000 ] mass: 85.467800 - symbol: Rb # 26 coordinates: [ 0.671670240000000, 0.494911580000000, 0.444538140000000 ] mass: 85.467800 - symbol: Rb # 27 coordinates: [ 0.171670240000000, 0.005088420000000, 0.055461860000000 ] mass: 85.467800 - symbol: Rb # 28 coordinates: [ 0.328329760000000, 0.994911580000000, 0.555461860000000 ] mass: 85.467800 - symbol: Pr # 29 coordinates: [ 0.505258390000000, 0.250000000000000, 0.927373420000000 ] mass: 140.907650 - symbol: Pr # 30 coordinates: [ 0.994741610000000, 0.750000000000000, 0.427373420000000 ] mass: 140.907650 - symbol: Pr # 31 coordinates: [ 0.494741610000000, 0.750000000000000, 0.072626580000000 ] mass: 140.907650 - symbol: Pr # 32 coordinates: [ 0.005258390000000, 0.250000000000000, 0.572626580000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.076090211495573, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112884663634994, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.121762181646323 ] # c*unit_cell: lattice: - [ 13.142294919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.858599280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.212730640000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.926522900000000, 0.457404290000000, 0.337834950000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.573477100000000, 0.542595710000000, 0.837834950000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.073477100000000, 0.957404290000000, 0.662165050000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.426522900000000, 0.042595710000000, 0.162165050000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.073477100000000, 0.542595710000000, 0.662165050000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.426522900000000, 0.457404290000000, 0.162165050000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.926522900000000, 0.042595710000000, 0.337834950000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.573477100000000, 0.957404290000000, 0.837834950000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.176946980000000, 0.250000000000000, 0.378268970000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.323053020000000, 0.750000000000000, 0.878268970000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.823053020000000, 0.750000000000000, 0.621731030000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.676946980000000, 0.250000000000000, 0.121731030000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.989639950000000, 0.750000000000000, 0.089621010000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.510360050000000, 0.250000000000000, 0.589621010000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.010360050000000, 0.250000000000000, 0.910378990000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.489639950000000, 0.750000000000000, 0.410378990000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.800699180000000, 0.250000000000000, 0.656253970000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.699300820000000, 0.750000000000000, 0.156253970000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.199300820000000, 0.750000000000000, 0.343746030000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.300699180000000, 0.250000000000000, 0.843746030000000 ] mass: 35.453000 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.671670240000000, 0.005088420000000, 0.444538140000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.828329760000000, 0.994911580000000, 0.944538140000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.328329760000000, 0.505088420000000, 0.555461860000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.171670240000000, 0.494911580000000, 0.055461860000000 ] mass: 85.467800 reduced_to: 24 - symbol: Rb # 25 coordinates: [ 0.828329760000000, 0.505088420000000, 0.944538140000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.671670240000000, 0.494911580000000, 0.444538140000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.171670240000000, 0.005088420000000, 0.055461860000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 28 coordinates: [ 0.328329760000000, 0.994911580000000, 0.555461860000000 ] mass: 85.467800 reduced_to: 28 - symbol: Pr # 29 coordinates: [ 0.505258390000000, 0.250000000000000, 0.927373420000000 ] mass: 140.907650 reduced_to: 29 - symbol: Pr # 30 coordinates: [ 0.994741610000000, 0.750000000000000, 0.427373420000000 ] mass: 140.907650 reduced_to: 30 - symbol: Pr # 31 coordinates: [ 0.494741610000000, 0.750000000000000, 0.072626580000000 ] mass: 140.907650 reduced_to: 31 - symbol: Pr # 32 coordinates: [ 0.005258390000000, 0.250000000000000, 0.572626580000000 ] mass: 140.907650 reduced_to: 32supercell: lattice: - [ 13.142294919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.717198560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.425461280000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.926522900000000, 0.228702145000000, 0.168917475000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.926522900000000, 0.728702145000000, 0.168917475000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.926522900000000, 0.228702145000000, 0.668917475000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.926522900000000, 0.728702145000000, 0.668917475000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.573477100000000, 0.271297855000000, 0.418917475000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.573477100000000, 0.771297855000000, 0.418917475000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.573477100000000, 0.271297855000000, 0.918917475000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.573477100000000, 0.771297855000000, 0.918917475000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.073477100000000, 0.478702145000000, 0.331082525000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.073477100000000, 0.978702145000000, 0.331082525000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.073477100000000, 0.478702145000000, 0.831082525000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.073477100000000, 0.978702145000000, 0.831082525000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.426522900000000, 0.021297855000000, 0.081082525000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.426522900000000, 0.521297855000000, 0.081082525000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.426522900000000, 0.021297855000000, 0.581082525000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.426522900000000, 0.521297855000000, 0.581082525000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.073477100000000, 0.271297855000000, 0.331082525000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.073477100000000, 0.771297855000000, 0.331082525000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.073477100000000, 0.271297855000000, 0.831082525000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.073477100000000, 0.771297855000000, 0.831082525000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.426522900000000, 0.228702145000000, 0.081082525000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.426522900000000, 0.728702145000000, 0.081082525000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.426522900000000, 0.228702145000000, 0.581082525000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.426522900000000, 0.728702145000000, 0.581082525000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.926522900000000, 0.021297855000000, 0.168917475000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.926522900000000, 0.521297855000000, 0.168917475000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.926522900000000, 0.021297855000000, 0.668917475000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.926522900000000, 0.521297855000000, 0.668917475000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.573477100000000, 0.478702145000000, 0.418917475000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.573477100000000, 0.978702145000000, 0.418917475000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.573477100000000, 0.478702145000000, 0.918917475000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.573477100000000, 0.978702145000000, 0.918917475000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.176946980000000, 0.125000000000000, 0.189134485000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.176946980000000, 0.625000000000000, 0.189134485000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.176946980000000, 0.125000000000000, 0.689134485000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.176946980000000, 0.625000000000000, 0.689134485000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.323053020000000, 0.375000000000000, 0.439134485000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.323053020000000, 0.875000000000000, 0.439134485000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.323053020000000, 0.375000000000000, 0.939134485000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.323053020000000, 0.875000000000000, 0.939134485000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.823053020000000, 0.375000000000000, 0.310865515000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.823053020000000, 0.875000000000000, 0.310865515000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.823053020000000, 0.375000000000000, 0.810865515000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.823053020000000, 0.875000000000000, 0.810865515000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.676946980000000, 0.125000000000000, 0.060865515000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.676946980000000, 0.625000000000000, 0.060865515000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.676946980000000, 0.125000000000000, 0.560865515000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.676946980000000, 0.625000000000000, 0.560865515000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.989639950000000, 0.375000000000000, 0.044810505000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.989639950000000, 0.875000000000000, 0.044810505000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.989639950000000, 0.375000000000000, 0.544810505000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.989639950000000, 0.875000000000000, 0.544810505000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.510360050000000, 0.125000000000000, 0.294810505000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.510360050000000, 0.625000000000000, 0.294810505000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.510360050000000, 0.125000000000000, 0.794810505000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.510360050000000, 0.625000000000000, 0.794810505000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.010360050000000, 0.125000000000000, 0.455189495000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.010360050000000, 0.625000000000000, 0.455189495000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.010360050000000, 0.125000000000000, 0.955189495000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.010360050000000, 0.625000000000000, 0.955189495000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.489639950000000, 0.375000000000000, 0.205189495000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.489639950000000, 0.875000000000000, 0.205189495000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.489639950000000, 0.375000000000000, 0.705189495000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.489639950000000, 0.875000000000000, 0.705189495000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.800699180000000, 0.125000000000000, 0.328126985000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.800699180000000, 0.625000000000000, 0.328126985000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.800699180000000, 0.125000000000000, 0.828126985000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.800699180000000, 0.625000000000000, 0.828126985000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.699300820000000, 0.375000000000000, 0.078126985000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.699300820000000, 0.875000000000000, 0.078126985000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.699300820000000, 0.375000000000000, 0.578126985000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.699300820000000, 0.875000000000000, 0.578126985000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.199300820000000, 0.375000000000000, 0.171873015000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.199300820000000, 0.875000000000000, 0.171873015000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.199300820000000, 0.375000000000000, 0.671873015000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.199300820000000, 0.875000000000000, 0.671873015000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.300699180000000, 0.125000000000000, 0.421873015000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.300699180000000, 0.625000000000000, 0.421873015000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.300699180000000, 0.125000000000000, 0.921873015000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.300699180000000, 0.625000000000000, 0.921873015000000 ] mass: 35.453000 reduced_to: 77 - symbol: Rb # 81 coordinates: [ 0.671670240000000, 0.002544210000000, 0.222269070000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 82 coordinates: [ 0.671670240000000, 0.502544210000000, 0.222269070000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 83 coordinates: [ 0.671670240000000, 0.002544210000000, 0.722269070000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 84 coordinates: [ 0.671670240000000, 0.502544210000000, 0.722269070000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 85 coordinates: [ 0.828329760000000, 0.497455790000000, 0.472269070000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.828329760000000, 0.997455790000000, 0.472269070000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.828329760000000, 0.497455790000000, 0.972269070000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 88 coordinates: [ 0.828329760000000, 0.997455790000000, 0.972269070000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 89 coordinates: [ 0.328329760000000, 0.252544210000000, 0.277730930000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 90 coordinates: [ 0.328329760000000, 0.752544210000000, 0.277730930000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 91 coordinates: [ 0.328329760000000, 0.252544210000000, 0.777730930000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 92 coordinates: [ 0.328329760000000, 0.752544210000000, 0.777730930000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 93 coordinates: [ 0.171670240000000, 0.247455790000000, 0.027730930000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 94 coordinates: [ 0.171670240000000, 0.747455790000000, 0.027730930000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 95 coordinates: [ 0.171670240000000, 0.247455790000000, 0.527730930000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 96 coordinates: [ 0.171670240000000, 0.747455790000000, 0.527730930000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 97 coordinates: [ 0.828329760000000, 0.252544210000000, 0.472269070000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 98 coordinates: [ 0.828329760000000, 0.752544210000000, 0.472269070000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.828329760000000, 0.252544210000000, 0.972269070000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.828329760000000, 0.752544210000000, 0.972269070000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.671670240000000, 0.247455790000000, 0.222269070000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 102 coordinates: [ 0.671670240000000, 0.747455790000000, 0.222269070000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 103 coordinates: [ 0.671670240000000, 0.247455790000000, 0.722269070000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 104 coordinates: [ 0.671670240000000, 0.747455790000000, 0.722269070000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 105 coordinates: [ 0.171670240000000, 0.002544210000000, 0.027730930000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.171670240000000, 0.502544210000000, 0.027730930000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.171670240000000, 0.002544210000000, 0.527730930000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.171670240000000, 0.502544210000000, 0.527730930000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.328329760000000, 0.497455790000000, 0.277730930000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.328329760000000, 0.997455790000000, 0.277730930000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.328329760000000, 0.497455790000000, 0.777730930000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.328329760000000, 0.997455790000000, 0.777730930000000 ] mass: 85.467800 reduced_to: 109 - symbol: Pr # 113 coordinates: [ 0.505258390000000, 0.125000000000000, 0.463686710000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 114 coordinates: [ 0.505258390000000, 0.625000000000000, 0.463686710000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 115 coordinates: [ 0.505258390000000, 0.125000000000000, 0.963686710000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 116 coordinates: [ 0.505258390000000, 0.625000000000000, 0.963686710000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 117 coordinates: [ 0.994741610000000, 0.375000000000000, 0.213686710000000 ] mass: 140.907650 reduced_to: 117 - symbol: Pr # 118 coordinates: [ 0.994741610000000, 0.875000000000000, 0.213686710000000 ] mass: 140.907650 reduced_to: 117 - symbol: Pr # 119 coordinates: [ 0.994741610000000, 0.375000000000000, 0.713686710000000 ] mass: 140.907650 reduced_to: 117 - symbol: Pr # 120 coordinates: [ 0.994741610000000, 0.875000000000000, 0.713686710000000 ] mass: 140.907650 reduced_to: 117 - symbol: Pr # 121 coordinates: [ 0.494741610000000, 0.375000000000000, 0.036313290000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 122 coordinates: [ 0.494741610000000, 0.875000000000000, 0.036313290000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 123 coordinates: [ 0.494741610000000, 0.375000000000000, 0.536313290000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 124 coordinates: [ 0.494741610000000, 0.875000000000000, 0.536313290000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 125 coordinates: [ 0.005258390000000, 0.125000000000000, 0.286313290000000 ] mass: 140.907650 reduced_to: 125 - symbol: Pr # 126 coordinates: [ 0.005258390000000, 0.625000000000000, 0.286313290000000 ] mass: 140.907650 reduced_to: 125 - symbol: Pr # 127 coordinates: [ 0.005258390000000, 0.125000000000000, 0.786313290000000 ] mass: 140.907650 reduced_to: 125 - symbol: Pr # 128 coordinates: [ 0.005258390000000, 0.625000000000000, 0.786313290000000 ] mass: 140.907650 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0193747200000000, -0.0040781000000000, -0.0119894700000000 ] - [ -0.0000714100000000, -0.0001164400000000, 0.0000679200000000 ] - [ -0.0000771400000000, -0.0001848200000000, 0.0001728200000000 ] - [ -0.0000291600000000, -0.0001714500000000, 0.0001240800000000 ] - [ 0.0002115300000000, 0.0001448300000000, -0.0001473900000000 ] - [ 0.0000206200000000, 0.0001774300000000, 0.0001139200000000 ] - [ 0.0002114800000000, 0.0001709400000000, 0.0001893900000000 ] - [ 0.0000205700000000, 0.0001791000000000, 0.0001141700000000 ] - [ 0.0002671500000000, 0.0003632500000000, 0.0004006800000000 ] - [ 0.0002692900000000, -0.0014915600000000, -0.0001809600000000 ] - [ -0.0000020900000000, -0.0001745000000000, -0.0001283400000000 ] - [ -0.0000021200000000, -0.0001454400000000, -0.0001023100000000 ] - [ 0.0002060700000000, 0.0002775100000000, -0.0002179800000000 ] - [ 0.0001061300000000, 0.0000515600000000, -0.0001217900000000 ] - [ 0.0000584500000000, 0.0001936600000000, -0.0001099500000000 ] - [ 0.0000337500000000, 0.0001495000000000, -0.0001003900000000 ] - [ 0.0022860800000000, 0.0015689900000000, 0.0052881000000000 ] - [ -0.0000091100000000, 0.0001550100000000, -0.0001213200000000 ] - [ -0.0000514500000000, 0.0001447400000000, -0.0001229100000000 ] - [ 0.0000105300000000, 0.0001795400000000, -0.0001127300000000 ] - [ 0.0003370700000000, -0.0001566300000000, -0.0001663800000000 ] - [ 0.0000251900000000, -0.0001779300000000, -0.0001403500000000 ] - [ 0.0001051500000000, -0.0001763300000000, -0.0001282600000000 ] - [ 0.0000103000000000, -0.0001688800000000, -0.0001004400000000 ] - [ -0.0008007200000000, 0.0002569700000000, -0.0004190500000000 ] - [ -0.0005594300000000, 0.0009250900000000, -0.0002519000000000 ] - [ -0.0000588100000000, 0.0001905700000000, 0.0001603600000000 ] - [ -0.0000526000000000, 0.0001705700000000, 0.0001296200000000 ] - [ 0.0000929200000000, -0.0002304100000000, 0.0000564700000000 ] - [ 0.0000916000000000, -0.0000815700000000, 0.0000335300000000 ] - [ 0.0000913000000000, -0.0003497900000000, 0.0002038000000000 ] - [ 0.0000926600000000, -0.0000059700000000, 0.0001369900000000 ] - [ 0.0019666200000000, -0.0018089600000000, 0.0004488300000000 ] - [ -0.0002533400000000, 0.0000613000000000, 0.0000221000000000 ] - [ -0.0003306400000000, -0.0000149100000000, 0.0001724500000000 ] - [ -0.0003008200000000, 0.0000039700000000, 0.0000802100000000 ] - [ 0.0005852200000000, 0.0000561400000000, 0.0002030800000000 ] - [ 0.0004082800000000, -0.0000293800000000, 0.0001289500000000 ] - [ 0.0006070300000000, 0.0000244800000000, 0.0001205800000000 ] - [ 0.0003730600000000, 0.0000048800000000, 0.0000502000000000 ] - [ -0.0003733600000000, -0.0017752900000000, -0.0011742800000000 ] - [ 0.0001472400000000, 0.0000467200000000, -0.0000283100000000 ] - [ 0.0001681200000000, -0.0001036900000000, 0.0001289600000000 ] - [ 0.0002563900000000, 0.0000263900000000, -0.0000174000000000 ] - [ 0.0006921900000000, 0.0005408800000000, 0.0007145000000000 ] - [ -0.0003337800000000, -0.0000530000000000, -0.0000568800000000 ] - [ -0.0002577200000000, 0.0000173600000000, -0.0001027700000000 ] - [ -0.0002932700000000, -0.0000213400000000, -0.0000415400000000 ] - [ -0.0009720800000000, 0.0010985400000000, -0.0011816500000000 ] - [ 0.0000138500000000, 0.0000237400000000, 0.0002137500000000 ] - [ -0.0000465600000000, 0.0000513000000000, 0.0004694400000000 ] - [ 0.0000205200000000, -0.0000056000000000, 0.0003688300000000 ] - [ 0.0003377000000000, 0.0002095500000000, 0.0000273900000000 ] - [ -0.0000118800000000, -0.0000264600000000, 0.0002809200000000 ] - [ -0.0000190700000000, 0.0000329900000000, 0.0004290900000000 ] - [ -0.0000449600000000, -0.0000277300000000, 0.0003328800000000 ] - [ -0.0003185800000000, 0.0001375700000000, 0.0007779700000000 ] - [ -0.0001221400000000, 0.0000466400000000, -0.0002041700000000 ] - [ -0.0003367200000000, 0.0000073600000000, -0.0003855700000000 ] - [ -0.0000896700000000, 0.0000118800000000, -0.0003595400000000 ] - [ 0.0005067700000000, -0.0002065500000000, -0.0003183000000000 ] - [ 0.0001424800000000, 0.0000208600000000, -0.0003560000000000 ] - [ 0.0000916200000000, -0.0000103800000000, -0.0002647400000000 ] - [ 0.0000762700000000, 0.0000104900000000, -0.0002779000000000 ] - [ 0.0001996900000000, 0.0020100400000000, -0.0024762400000000 ] - [ 0.0003206200000000, -0.0000455000000000, 0.0000040400000000 ] - [ 0.0003097400000000, 0.0001124300000000, 0.0001332400000000 ] - [ 0.0004227200000000, -0.0000152000000000, -0.0000307600000000 ] - [ 0.0003757300000000, -0.0006939500000000, 0.0004124900000000 ] - [ -0.0004674400000000, 0.0000840400000000, -0.0000471700000000 ] - [ -0.0004348900000000, -0.0000238400000000, -0.0000605400000000 ] - [ -0.0004572600000000, 0.0000278700000000, -0.0000365700000000 ] - [ -0.0000382600000000, 0.0005642200000000, -0.0001002900000000 ] - [ -0.0004566500000000, -0.0001080900000000, -0.0000369500000000 ] - [ -0.0004828500000000, 0.0000189500000000, 0.0001065600000000 ] - [ -0.0004684100000000, -0.0000069500000000, 0.0000731400000000 ] - [ 0.0008585000000000, -0.0000500600000000, 0.0001691800000000 ] - [ 0.0005527800000000, 0.0000208100000000, 0.0000718200000000 ] - [ 0.0008023200000000, -0.0000309400000000, 0.0000163400000000 ] - [ 0.0005328100000000, -0.0000032500000000, 0.0000426300000000 ] - [ -0.0004584100000000, -0.0004147700000000, 0.0002809300000000 ] - [ -0.0003500500000000, 0.0003465900000000, 0.0002895200000000 ] - [ -0.0003263900000000, -0.0000422600000000, 0.0001956400000000 ] - [ -0.0003277600000000, 0.0000435800000000, 0.0002046900000000 ] - [ 0.0004383000000000, 0.0001030000000000, 0.0003366800000000 ] - [ 0.0005475300000000, -0.0001028600000000, 0.0003352200000000 ] - [ 0.0005465700000000, 0.0001503100000000, 0.0002227200000000 ] - [ 0.0004813600000000, -0.0002505200000000, 0.0001547100000000 ] - [ -0.0004147100000000, -0.0000866200000000, -0.0002846700000000 ] - [ 0.0002601000000000, 0.0000236900000000, -0.0002332400000000 ] - [ 0.0002558100000000, 0.0000170500000000, -0.0002661100000000 ] - [ 0.0003096700000000, 0.0000098600000000, -0.0002463900000000 ] - [ -0.0007662900000000, -0.0000240300000000, 0.0006983100000000 ] - [ -0.0003572900000000, -0.0000036300000000, -0.0001852300000000 ] - [ -0.0005098400000000, -0.0000047000000000, -0.0006183700000000 ] - [ -0.0003510900000000, -0.0000046600000000, -0.0002771600000000 ] - [ 0.0006810200000000, 0.0000145900000000, 0.0004896500000000 ] - [ 0.0003766300000000, -0.0000013200000000, 0.0002198200000000 ] - [ 0.0007749300000000, 0.0000347000000000, -0.0001733000000000 ] - [ 0.0003819600000000, -0.0000072100000000, 0.0002555900000000 ] - [ 0.0003784200000000, -0.0001407100000000, 0.0000997200000000 ] - [ -0.0003051200000000, -0.0000189000000000, 0.0002580700000000 ] - [ -0.0003331800000000, 0.0000090600000000, 0.0001519500000000 ] - [ -0.0003240700000000, -0.0000111900000000, 0.0002243900000000 ] - [ -0.0003346700000000, 0.0001656200000000, 0.0000238600000000 ] - [ -0.0004127300000000, -0.0001041300000000, -0.0000873900000000 ] - [ -0.0004228000000000, 0.0000937100000000, -0.0003887400000000 ] - [ -0.0003719000000000, -0.0000433300000000, -0.0003476400000000 ] - [ 0.0000932700000000, -0.0000829000000000, -0.0002395800000000 ] - [ -0.0000218400000000, 0.0001606000000000, -0.0003139600000000 ] - [ 0.0002892300000000, -0.0000036000000000, -0.0002566200000000 ] - [ 0.0002839700000000, -0.0000236200000000, -0.0002584100000000 ] - [ -0.0009865600000000, -0.0001220200000000, 0.0004222100000000 ] - [ -0.0005566400000000, 0.0000690500000000, 0.0001958600000000 ] - [ -0.0014928200000000, -0.0001850600000000, -0.0002707100000000 ] - [ -0.0005350300000000, 0.0001543500000000, 0.0002075200000000 ] - [ 0.0079028900000000, 0.0071714100000000, 0.0034953000000000 ] - [ 0.0008506800000000, 0.0001761900000000, 0.0005788200000000 ] - [ 0.0006467200000000, 0.0000113500000000, -0.0000166100000000 ] - [ 0.0005080900000000, -0.0000206600000000, 0.0001158900000000 ] - [ -0.0006887600000000, 0.0001822200000000, -0.0005552700000000 ] - [ 0.0002972100000000, -0.0001299000000000, -0.0001295900000000 ] - [ 0.0001065100000000, 0.0001205000000000, -0.0002001000000000 ] - [ 0.0003091600000000, -0.0000688700000000, -0.0002323400000000 ] - [ 0.0074584800000000, -0.0045351500000000, 0.0060530700000000 ] - [ -0.0002620200000000, -0.0004130500000000, -0.0003066800000000 ] - [ -0.0001894400000000, -0.0000143200000000, -0.0004044000000000 ] - [ -0.0003961000000000, 0.0000028400000000, -0.0001895400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0195172000000000, 0.0037317900000000, 0.0119791100000000 ] - [ 0.0000424900000000, -0.0002292500000000, 0.0001495500000000 ] - [ 0.0000478400000000, -0.0001609200000000, 0.0000433800000000 ] - [ -0.0000002300000000, -0.0001742300000000, 0.0000923600000000 ] - [ -0.0001831200000000, 0.0002014500000000, 0.0003700000000000 ] - [ 0.0000085700000000, 0.0001685200000000, 0.0001060000000000 ] - [ -0.0001831500000000, 0.0001752300000000, 0.0000296100000000 ] - [ 0.0000085400000000, 0.0001668400000000, 0.0001057600000000 ] - [ -0.0002410300000000, -0.0007193100000000, -0.0006311400000000 ] - [ -0.0002388700000000, 0.0011568500000000, -0.0000402800000000 ] - [ 0.0000311500000000, -0.0001712300000000, -0.0000914900000000 ] - [ 0.0000311300000000, -0.0002002900000000, -0.0001179700000000 ] - [ -0.0002363800000000, 0.0000669000000000, 0.0000013600000000 ] - [ -0.0001363500000000, 0.0002961200000000, -0.0000952500000000 ] - [ -0.0000881200000000, 0.0001518600000000, -0.0001068600000000 ] - [ -0.0000634300000000, 0.0001969900000000, -0.0001166400000000 ] - [ -0.0022525500000000, -0.0012071900000000, -0.0054477900000000 ] - [ 0.0000380100000000, 0.0001915600000000, -0.0000957100000000 ] - [ 0.0000804900000000, 0.0002014400000000, -0.0000940500000000 ] - [ 0.0000186400000000, 0.0001664400000000, -0.0001041100000000 ] - [ -0.0003681500000000, -0.0001889800000000, -0.0000543900000000 ] - [ -0.0000549200000000, -0.0001677800000000, -0.0000795800000000 ] - [ -0.0001349800000000, -0.0001692200000000, -0.0000917200000000 ] - [ -0.0000398400000000, -0.0001768300000000, -0.0001198700000000 ] - [ 0.0007734600000000, 0.0000992000000000, 0.0006412000000000 ] - [ 0.0005324800000000, -0.0005798100000000, 0.0004706800000000 ] - [ 0.0000295300000000, 0.0001554400000000, 0.0000591200000000 ] - [ 0.0000233300000000, 0.0001755500000000, 0.0000900900000000 ] - [ -0.0000636100000000, -0.0001147400000000, 0.0001603400000000 ] - [ -0.0000621900000000, -0.0002648700000000, 0.0001836500000000 ] - [ -0.0000624600000000, 0.0000058600000000, 0.0000119800000000 ] - [ -0.0000638900000000, -0.0003414700000000, 0.0000792300000000 ] - [ -0.0025403900000000, 0.0017807400000000, -0.0003301100000000 ] - [ -0.0003522300000000, -0.0000615600000000, 0.0000876100000000 ] - [ -0.0002743200000000, 0.0000149300000000, -0.0000638900000000 ] - [ -0.0003039000000000, -0.0000039000000000, 0.0000285700000000 ] - [ 0.0000182100000000, -0.0000558600000000, -0.0000942600000000 ] - [ 0.0001957400000000, 0.0000293700000000, -0.0000200200000000 ] - [ -0.0000042600000000, -0.0000237900000000, -0.0000123700000000 ] - [ 0.0002310100000000, -0.0000050800000000, 0.0000588600000000 ] - [ 0.0009885500000000, 0.0017786300000000, 0.0010682300000000 ] - [ 0.0004581700000000, -0.0000461700000000, -0.0000811800000000 ] - [ 0.0004372300000000, 0.0001046000000000, -0.0002393300000000 ] - [ 0.0003482200000000, -0.0000262100000000, -0.0000921100000000 ] - [ -0.0013075300000000, -0.0005474300000000, -0.0008322700000000 ] - [ -0.0002707600000000, 0.0000536000000000, -0.0000521700000000 ] - [ -0.0003464600000000, -0.0000173000000000, -0.0000064900000000 ] - [ -0.0003114300000000, 0.0000216300000000, -0.0000679900000000 ] - [ 0.0010904900000000, -0.0011116100000000, 0.0018030800000000 ] - [ 0.0001120200000000, -0.0000232000000000, 0.0003957300000000 ] - [ 0.0001724200000000, -0.0000510000000000, 0.0001377100000000 ] - [ 0.0001054300000000, 0.0000059700000000, 0.0002383500000000 ] - [ -0.0004657700000000, -0.0002121500000000, 0.0005841400000000 ] - [ -0.0001144000000000, 0.0000269600000000, 0.0003271000000000 ] - [ -0.0001070500000000, -0.0000330700000000, 0.0001772100000000 ] - [ -0.0000812900000000, 0.0000282300000000, 0.0002745500000000 ] - [ 0.0001956300000000, -0.0001354500000000, -0.0013932300000000 ] - [ -0.0000033300000000, -0.0000474300000000, -0.0004051000000000 ] - [ 0.0002112600000000, -0.0000072200000000, -0.0002209900000000 ] - [ -0.0000363500000000, -0.0000119600000000, -0.0002481000000000 ] - [ -0.0003841900000000, 0.0002098900000000, -0.0002903700000000 ] - [ -0.0000168200000000, -0.0000212000000000, -0.0002515800000000 ] - [ 0.0000342600000000, 0.0000106200000000, -0.0003436600000000 ] - [ 0.0000495800000000, -0.0000104800000000, -0.0003303700000000 ] - [ 0.0007422000000000, -0.0020196400000000, 0.0024092200000000 ] - [ 0.0006144300000000, 0.0000454900000000, -0.0000861300000000 ] - [ 0.0006254100000000, -0.0001130300000000, -0.0002163800000000 ] - [ 0.0005115100000000, 0.0000154400000000, -0.0000512300000000 ] - [ -0.0013164400000000, 0.0007012400000000, -0.0004987300000000 ] - [ -0.0004664500000000, -0.0000843700000000, -0.0000346000000000 ] - [ -0.0004990300000000, 0.0000241500000000, -0.0000217300000000 ] - [ -0.0004769700000000, -0.0000277500000000, -0.0000457500000000 ] - [ -0.0009001100000000, -0.0005605700000000, 0.0001845500000000 ] - [ -0.0004787700000000, 0.0001081800000000, 0.0001193300000000 ] - [ -0.0004515500000000, -0.0000186200000000, -0.0000251700000000 ] - [ -0.0004658800000000, 0.0000071500000000, 0.0000083100000000 ] - [ 0.0000735400000000, 0.0000502800000000, -0.0000871600000000 ] - [ 0.0003804700000000, -0.0000206500000000, 0.0000099700000000 ] - [ 0.0001296000000000, 0.0000306800000000, 0.0000650900000000 ] - [ 0.0004007700000000, 0.0000035500000000, 0.0000393600000000 ] - [ -0.0002100000000000, 0.0004335900000000, 0.0001914400000000 ] - [ -0.0003183800000000, -0.0003322000000000, 0.0001828800000000 ] - [ -0.0003409700000000, 0.0000589700000000, 0.0002786400000000 ] - [ -0.0003395600000000, -0.0000275600000000, 0.0002694700000000 ] - [ 0.0002277900000000, -0.0001189900000000, 0.0001377900000000 ] - [ 0.0001182600000000, 0.0000865800000000, 0.0001391800000000 ] - [ 0.0001179900000000, -0.0001668900000000, 0.0002509000000000 ] - [ 0.0001837700000000, 0.0002362100000000, 0.0003189800000000 ] - [ 0.0010849500000000, 0.0001025400000000, -0.0001904300000000 ] - [ 0.0004073600000000, -0.0000072400000000, -0.0002408100000000 ] - [ 0.0004115500000000, -0.0000009400000000, -0.0002072600000000 ] - [ 0.0003573800000000, 0.0000064800000000, -0.0002273300000000 ] - [ 0.0001119100000000, 0.0000098700000000, -0.0011792200000000 ] - [ -0.0003094600000000, -0.0000122600000000, -0.0002891000000000 ] - [ -0.0001564700000000, -0.0000107300000000, 0.0001455400000000 ] - [ -0.0003157600000000, -0.0000111700000000, -0.0001963300000000 ] - [ -0.0000159300000000, 0.0000021600000000, -0.0000146900000000 ] - [ 0.0002898300000000, 0.0000177100000000, 0.0002543300000000 ] - [ -0.0001111300000000, -0.0000183500000000, 0.0006435700000000 ] - [ 0.0002844100000000, 0.0000235200000000, 0.0002179300000000 ] - [ -0.0011716900000000, 0.0001383500000000, 0.0004074300000000 ] - [ -0.0003625700000000, 0.0000030400000000, 0.0002153500000000 ] - [ -0.0003342100000000, -0.0000251400000000, 0.0003226500000000 ] - [ -0.0003432100000000, -0.0000047400000000, 0.0002495800000000 ] - [ -0.0003312100000000, -0.0001492600000000, -0.0004982900000000 ] - [ -0.0002530500000000, 0.0001209100000000, -0.0003869800000000 ] - [ -0.0002434400000000, -0.0000776300000000, -0.0000842300000000 ] - [ -0.0002946300000000, 0.0000594600000000, -0.0001251100000000 ] - [ 0.0005754700000000, 0.0000664500000000, -0.0002349800000000 ] - [ 0.0006901200000000, -0.0001757100000000, -0.0001606100000000 ] - [ 0.0003779500000000, -0.0000125900000000, -0.0002170100000000 ] - [ 0.0003832600000000, 0.0000080100000000, -0.0002151000000000 ] - [ 0.0000942400000000, 0.0001238600000000, -0.0000192700000000 ] - [ -0.0003361100000000, -0.0000694000000000, 0.0002106000000000 ] - [ 0.0006062700000000, 0.0001870500000000, 0.0006820900000000 ] - [ -0.0003578100000000, -0.0001558000000000, 0.0001988400000000 ] - [ -0.0070533900000000, -0.0070726500000000, -0.0030566100000000 ] - [ 0.0000425700000000, -0.0001799200000000, -0.0001747000000000 ] - [ 0.0002453000000000, -0.0000114800000000, 0.0004241300000000 ] - [ 0.0003845600000000, 0.0000210500000000, 0.0002912300000000 ] - [ 0.0015882200000000, -0.0001850000000000, 0.0001532600000000 ] - [ 0.0005959700000000, 0.0001323300000000, -0.0002774500000000 ] - [ 0.0007874000000000, -0.0001220600000000, -0.0002067600000000 ] - [ 0.0005840300000000, 0.0000698000000000, -0.0001735100000000 ] - [ -0.0083765100000000, 0.0044136400000000, -0.0063521300000000 ] - [ -0.0006326400000000, 0.0004172500000000, -0.0001006900000000 ] - [ -0.0007049500000000, 0.0000148700000000, -0.0000013900000000 ] - [ -0.0004975500000000, -0.0000026000000000, -0.0002169100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0042423700000000, -0.0453299400000000, 0.0053623600000000 ] - [ 0.0000411400000000, 0.0009321400000000, -0.0000073500000000 ] - [ -0.0000266600000000, -0.0005682000000000, 0.0000512300000000 ] - [ -0.0000133100000000, 0.0001275600000000, 0.0000551900000000 ] - [ 0.0000128800000000, -0.0002738600000000, 0.0000907300000000 ] - [ 0.0000206100000000, 0.0004854100000000, 0.0001435200000000 ] - [ -0.0000124900000000, -0.0002740500000000, 0.0000253000000000 ] - [ 0.0000189700000000, 0.0004854600000000, 0.0001600700000000 ] - [ 0.0013457800000000, 0.0026740700000000, 0.0028663000000000 ] - [ -0.0005283200000000, 0.0026603700000000, -0.0001477800000000 ] - [ -0.0000128900000000, -0.0000940900000000, -0.0003831100000000 ] - [ 0.0000163000000000, -0.0000920600000000, 0.0000053700000000 ] - [ -0.0001196300000000, 0.0002196500000000, 0.0000552500000000 ] - [ 0.0001081600000000, 0.0003093300000000, -0.0002422800000000 ] - [ -0.0000354500000000, 0.0002257300000000, -0.0001656600000000 ] - [ 0.0000091200000000, 0.0001647000000000, -0.0000749600000000 ] - [ 0.0013953200000000, -0.0037657900000000, 0.0022457100000000 ] - [ -0.0000028500000000, 0.0013108500000000, -0.0003333700000000 ] - [ -0.0000137900000000, -0.0002708100000000, -0.0001893400000000 ] - [ 0.0000213200000000, 0.0004850300000000, -0.0001552200000000 ] - [ 0.0000020200000000, -0.0006966900000000, -0.0001433700000000 ] - [ -0.0000195000000000, 0.0001717900000000, -0.0000563800000000 ] - [ -0.0000180900000000, -0.0004909200000000, -0.0001724700000000 ] - [ -0.0000106000000000, 0.0001016200000000, -0.0000708900000000 ] - [ -0.0000912700000000, 0.0048138900000000, 0.0001989200000000 ] - [ -0.0007702400000000, 0.0025547300000000, -0.0001945300000000 ] - [ -0.0000322800000000, 0.0002526500000000, -0.0000302500000000 ] - [ -0.0000123200000000, 0.0001819100000000, 0.0001437100000000 ] - [ -0.0001533000000000, -0.0001428700000000, 0.0002974200000000 ] - [ 0.0001924100000000, -0.0000550300000000, -0.0000733300000000 ] - [ -0.0000768700000000, -0.0000567200000000, 0.0000086600000000 ] - [ 0.0000726300000000, -0.0001410300000000, 0.0001636800000000 ] - [ -0.0032728800000000, 0.0003086900000000, 0.0004324300000000 ] - [ -0.0000777300000000, 0.0004928900000000, -0.0000202500000000 ] - [ -0.0003609200000000, -0.0001213800000000, -0.0000416600000000 ] - [ -0.0002667300000000, 0.0001272400000000, 0.0000524400000000 ] - [ 0.0004575500000000, -0.0001954500000000, 0.0002252800000000 ] - [ 0.0001792500000000, 0.0002008500000000, -0.0000641600000000 ] - [ 0.0003745300000000, -0.0001541200000000, -0.0001636700000000 ] - [ 0.0002744800000000, 0.0001474200000000, 0.0001369700000000 ] - [ -0.0020934000000000, 0.0014002500000000, 0.0029624600000000 ] - [ 0.0005596900000000, 0.0005290600000000, -0.0002424300000000 ] - [ 0.0002926700000000, -0.0001380000000000, -0.0002756200000000 ] - [ 0.0003180300000000, 0.0001354500000000, -0.0000107800000000 ] - [ 0.0003991200000000, -0.0001542600000000, 0.0004686400000000 ] - [ -0.0004657600000000, 0.0002661200000000, -0.0001654400000000 ] - [ -0.0001734200000000, -0.0001393300000000, -0.0002631400000000 ] - [ -0.0003434400000000, 0.0001394600000000, 0.0000097600000000 ] - [ 0.0018006300000000, 0.0046335000000000, -0.0052627600000000 ] - [ -0.0000007400000000, 0.0004990400000000, 0.0007216700000000 ] - [ 0.0000669800000000, -0.0002329600000000, 0.0005175700000000 ] - [ 0.0000505000000000, 0.0002281400000000, 0.0000926500000000 ] - [ 0.0000558300000000, -0.0002318100000000, 0.0002351000000000 ] - [ -0.0000776300000000, 0.0002117700000000, 0.0003972900000000 ] - [ -0.0000753600000000, -0.0001029000000000, 0.0003466300000000 ] - [ -0.0000528100000000, 0.0001053800000000, 0.0002382700000000 ] - [ 0.0000111700000000, -0.0008442400000000, -0.0032368000000000 ] - [ -0.0001262800000000, 0.0005043100000000, 0.0000651500000000 ] - [ -0.0001799100000000, -0.0001552400000000, 0.0005832800000000 ] - [ -0.0000506700000000, 0.0003060000000000, -0.0005582200000000 ] - [ 0.0000814000000000, -0.0002162100000000, -0.0002802300000000 ] - [ 0.0000794700000000, 0.0002163800000000, -0.0002211100000000 ] - [ 0.0000521700000000, -0.0000917500000000, -0.0003177000000000 ] - [ 0.0000763600000000, 0.0000913200000000, -0.0003497600000000 ] - [ 0.0031388300000000, 0.0010098400000000, -0.0030376300000000 ] - [ 0.0002463100000000, 0.0004446600000000, 0.0001190900000000 ] - [ 0.0005493300000000, -0.0001745200000000, -0.0000003500000000 ] - [ 0.0004426800000000, 0.0001653600000000, -0.0001314200000000 ] - [ -0.0014484900000000, -0.0000265300000000, -0.0004463700000000 ] - [ -0.0002755300000000, 0.0002566800000000, 0.0000847200000000 ] - [ -0.0005064800000000, -0.0001703800000000, 0.0000078700000000 ] - [ -0.0004148400000000, 0.0001704800000000, -0.0001002100000000 ] - [ 0.0018369300000000, -0.0004023800000000, -0.0003911200000000 ] - [ -0.0007772100000000, 0.0003911000000000, 0.0001995700000000 ] - [ -0.0004084500000000, -0.0001393200000000, 0.0000299200000000 ] - [ -0.0004988100000000, 0.0001348500000000, -0.0000086900000000 ] - [ 0.0002227600000000, -0.0002112300000000, -0.0001110600000000 ] - [ 0.0006162900000000, 0.0002118700000000, 0.0001469100000000 ] - [ 0.0004852800000000, -0.0001831500000000, 0.0000902700000000 ] - [ 0.0005273800000000, 0.0001934000000000, -0.0000236400000000 ] - [ -0.0009743200000000, -0.0003733500000000, 0.0001448900000000 ] - [ 0.0002025200000000, -0.0003463200000000, 0.0002534200000000 ] - [ -0.0003688600000000, -0.0000178900000000, 0.0002721900000000 ] - [ -0.0002967800000000, -0.0000027600000000, 0.0002732000000000 ] - [ 0.0004954700000000, -0.0002042600000000, -0.0002678800000000 ] - [ 0.0001144100000000, -0.0004328600000000, 0.0007204000000000 ] - [ 0.0007589400000000, -0.0004224200000000, 0.0007426600000000 ] - [ 0.0001173300000000, -0.0001984900000000, -0.0002666600000000 ] - [ 0.0003050400000000, 0.0008109500000000, -0.0003084700000000 ] - [ 0.0003500300000000, -0.0003766900000000, -0.0002183900000000 ] - [ 0.0003287100000000, 0.0002195100000000, -0.0001873400000000 ] - [ 0.0003318700000000, -0.0001703000000000, -0.0002212500000000 ] - [ -0.0004754700000000, 0.0013328300000000, -0.0002276100000000 ] - [ -0.0003070100000000, -0.0004223700000000, -0.0002697200000000 ] - [ -0.0002035000000000, 0.0004786800000000, -0.0002379400000000 ] - [ -0.0003556000000000, -0.0003090900000000, -0.0002413200000000 ] - [ 0.0002355700000000, 0.0010105600000000, 0.0002169800000000 ] - [ 0.0003522900000000, -0.0003813200000000, 0.0002428400000000 ] - [ 0.0004192300000000, 0.0012280000000000, 0.0001230300000000 ] - [ 0.0003059800000000, -0.0003479900000000, 0.0001990900000000 ] - [ -0.0006048800000000, 0.0015620000000000, 0.0001773900000000 ] - [ -0.0003411800000000, -0.0004228600000000, 0.0002471000000000 ] - [ -0.0003333800000000, 0.0002087400000000, 0.0002907400000000 ] - [ -0.0003328800000000, -0.0001874100000000, 0.0002554900000000 ] - [ -0.0000386400000000, -0.0002110500000000, -0.0006855700000000 ] - [ -0.0008316800000000, -0.0005134800000000, 0.0001374300000000 ] - [ -0.0000683200000000, -0.0001711900000000, 0.0001185800000000 ] - [ -0.0005093800000000, 0.0000116100000000, -0.0006106600000000 ] - [ -0.0000979000000000, -0.0002078000000000, -0.0003731500000000 ] - [ 0.0007567300000000, -0.0002252500000000, -0.0001459600000000 ] - [ 0.0002919900000000, -0.0000266400000000, -0.0001622400000000 ] - [ 0.0003644300000000, -0.0000226700000000, -0.0002443800000000 ] - [ -0.0006100700000000, 0.0005131000000000, 0.0005806800000000 ] - [ -0.0004833000000000, -0.0005057500000000, -0.0000280700000000 ] - [ -0.0007986800000000, 0.0006233700000000, -0.0001650600000000 ] - [ -0.0003766600000000, -0.0006185900000000, 0.0003824100000000 ] - [ 0.0057179500000000, 0.0209087000000000, 0.0027729900000000 ] - [ 0.0007090700000000, -0.0032464400000000, 0.0000901000000000 ] - [ 0.0004209500000000, 0.0005489000000000, 0.0003583100000000 ] - [ 0.0004612800000000, -0.0005248300000000, 0.0003525700000000 ] - [ 0.0008500400000000, 0.0005794300000000, 0.0002489400000000 ] - [ 0.0003451200000000, -0.0005684000000000, -0.0004564000000000 ] - [ 0.0004232100000000, 0.0005178900000000, -0.0003643600000000 ] - [ 0.0004624300000000, -0.0005204400000000, -0.0000094500000000 ] - [ -0.0036956200000000, 0.0092201000000000, -0.0043353800000000 ] - [ -0.0004489000000000, -0.0031264200000000, -0.0005948700000000 ] - [ -0.0004360700000000, 0.0005508100000000, -0.0005356800000000 ] - [ -0.0004440200000000, -0.0005610100000000, 0.0000834900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0035725600000000, 0.0441176600000000, -0.0057826800000000 ] - [ -0.0000716100000000, -0.0012755900000000, 0.0002224800000000 ] - [ -0.0000026600000000, 0.0002215500000000, 0.0001671500000000 ] - [ -0.0000160100000000, -0.0004720900000000, 0.0001618800000000 ] - [ 0.0000171800000000, 0.0006190500000000, 0.0001274100000000 ] - [ 0.0000083700000000, -0.0001383700000000, 0.0000768600000000 ] - [ 0.0000441500000000, 0.0006189900000000, 0.0001950000000000 ] - [ 0.0000100600000000, -0.0001384400000000, 0.0000599700000000 ] - [ -0.0013026500000000, -0.0029877000000000, -0.0030495700000000 ] - [ 0.0005540900000000, -0.0030009500000000, -0.0000757500000000 ] - [ 0.0000420500000000, -0.0002523300000000, 0.0001620000000000 ] - [ 0.0000130300000000, -0.0002503700000000, -0.0002238900000000 ] - [ 0.0000910400000000, 0.0001290400000000, -0.0002726300000000 ] - [ -0.0001362900000000, 0.0000351700000000, 0.0000249100000000 ] - [ 0.0000063100000000, 0.0001213700000000, -0.0000510100000000 ] - [ -0.0000381700000000, 0.0001805100000000, -0.0001413200000000 ] - [ -0.0013809700000000, 0.0040945800000000, -0.0024889200000000 ] - [ 0.0000336800000000, -0.0009630200000000, 0.0001182800000000 ] - [ 0.0000428900000000, 0.0006148900000000, -0.0000252800000000 ] - [ 0.0000081900000000, -0.0001378600000000, -0.0000619200000000 ] - [ -0.0000303500000000, 0.0003498900000000, -0.0000769600000000 ] - [ -0.0000092800000000, -0.0005163600000000, -0.0001642800000000 ] - [ -0.0000109500000000, 0.0001449500000000, -0.0000475100000000 ] - [ -0.0000185500000000, -0.0004461200000000, -0.0001487400000000 ] - [ 0.0000669200000000, -0.0045495100000000, 0.0000270100000000 ] - [ 0.0007345800000000, -0.0021972700000000, 0.0004086300000000 ] - [ 0.0000029900000000, 0.0000953000000000, 0.0002517400000000 ] - [ -0.0000172100000000, 0.0001629500000000, 0.0000767100000000 ] - [ 0.0001822600000000, -0.0002034900000000, -0.0000802500000000 ] - [ -0.0001631500000000, -0.0002890700000000, 0.0002894800000000 ] - [ 0.0001064300000000, -0.0002907300000000, 0.0002085900000000 ] - [ -0.0000428700000000, -0.0002016800000000, 0.0000531600000000 ] - [ 0.0026797400000000, -0.0003019700000000, -0.0003291000000000 ] - [ -0.0005239700000000, -0.0004906400000000, 0.0001275100000000 ] - [ -0.0002443500000000, 0.0001220500000000, 0.0001522600000000 ] - [ -0.0003373700000000, -0.0001268100000000, 0.0000570800000000 ] - [ 0.0001477600000000, 0.0001942400000000, -0.0001158300000000 ] - [ 0.0004259000000000, -0.0001998000000000, 0.0001733500000000 ] - [ 0.0002310800000000, 0.0001524200000000, 0.0002729300000000 ] - [ 0.0003303600000000, -0.0001460100000000, -0.0000281300000000 ] - [ 0.0026723600000000, -0.0013957500000000, -0.0030455800000000 ] - [ 0.0000425500000000, -0.0005279900000000, 0.0001347300000000 ] - [ 0.0003104400000000, 0.0001359900000000, 0.0001689000000000 ] - [ 0.0002859000000000, -0.0001338700000000, -0.0000980600000000 ] - [ -0.0009970900000000, 0.0001600900000000, -0.0005739500000000 ] - [ -0.0001400900000000, -0.0002658500000000, 0.0000553200000000 ] - [ -0.0004315500000000, 0.0001401000000000, 0.0001544800000000 ] - [ -0.0002613000000000, -0.0001389600000000, -0.0001181900000000 ] - [ -0.0016429000000000, -0.0045718000000000, 0.0057805800000000 ] - [ 0.0001274200000000, -0.0004981700000000, -0.0001174700000000 ] - [ 0.0000590800000000, 0.0002320100000000, 0.0000915600000000 ] - [ 0.0000755200000000, -0.0002269900000000, 0.0005161700000000 ] - [ -0.0001800700000000, 0.0002342000000000, 0.0003692400000000 ] - [ -0.0000481400000000, -0.0002111500000000, 0.0002101200000000 ] - [ -0.0000505000000000, 0.0001037700000000, 0.0002624300000000 ] - [ -0.0000730200000000, -0.0001051300000000, 0.0003692300000000 ] - [ -0.0001437300000000, 0.0008495300000000, 0.0026509500000000 ] - [ -0.0000009300000000, -0.0005010500000000, -0.0006690600000000 ] - [ 0.0000520800000000, 0.0001603500000000, -0.0011829300000000 ] - [ -0.0000754400000000, -0.0003053400000000, -0.0000511800000000 ] - [ 0.0000477100000000, 0.0002135100000000, -0.0003279100000000 ] - [ 0.0000465500000000, -0.0002149500000000, -0.0003871200000000 ] - [ 0.0000739800000000, 0.0000914200000000, -0.0002890200000000 ] - [ 0.0000496800000000, -0.0000902500000000, -0.0002571300000000 ] - [ -0.0022237100000000, -0.0010025900000000, 0.0029743300000000 ] - [ 0.0006846200000000, -0.0004434200000000, -0.0001998400000000 ] - [ 0.0003842800000000, 0.0001768900000000, -0.0000786100000000 ] - [ 0.0004905600000000, -0.0001651200000000, 0.0000494200000000 ] - [ 0.0005156300000000, 0.0000215000000000, 0.0003636900000000 ] - [ -0.0006596200000000, -0.0002549500000000, -0.0001675300000000 ] - [ -0.0004278000000000, 0.0001698600000000, -0.0000893500000000 ] - [ -0.0005194800000000, -0.0001693300000000, 0.0000185400000000 ] - [ -0.0027552800000000, 0.0003930300000000, 0.0004648000000000 ] - [ -0.0001540200000000, -0.0003894400000000, -0.0001189200000000 ] - [ -0.0005255600000000, 0.0001386800000000, 0.0000524600000000 ] - [ -0.0004348800000000, -0.0001336600000000, 0.0000909500000000 ] - [ 0.0007123900000000, 0.0002121100000000, 0.0001926300000000 ] - [ 0.0003196100000000, -0.0002107900000000, -0.0000641300000000 ] - [ 0.0004488700000000, 0.0001845700000000, -0.0000075900000000 ] - [ 0.0004074500000000, -0.0001928800000000, 0.0001053500000000 ] - [ 0.0003088500000000, 0.0003865900000000, 0.0003298800000000 ] - [ -0.0008665500000000, 0.0003645400000000, 0.0002218600000000 ] - [ -0.0002981500000000, 0.0000333800000000, 0.0002006100000000 ] - [ -0.0003701300000000, 0.0000202000000000, 0.0001999800000000 ] - [ 0.0001734000000000, 0.0001892400000000, 0.0007392900000000 ] - [ 0.0005538800000000, 0.0004169400000000, -0.0002469000000000 ] - [ -0.0000891000000000, 0.0004084900000000, -0.0002670300000000 ] - [ 0.0005503900000000, 0.0001784600000000, 0.0007414400000000 ] - [ 0.0003621200000000, -0.0007926100000000, -0.0001654100000000 ] - [ 0.0003157600000000, 0.0003922700000000, -0.0002554300000000 ] - [ 0.0003382200000000, -0.0002021500000000, -0.0002876400000000 ] - [ 0.0003349000000000, 0.0001864500000000, -0.0002528500000000 ] - [ -0.0001781200000000, -0.0013432000000000, -0.0002532600000000 ] - [ -0.0003608200000000, 0.0004059000000000, -0.0002030900000000 ] - [ -0.0004639000000000, -0.0004951000000000, -0.0002351200000000 ] - [ -0.0003121300000000, 0.0002923300000000, -0.0002337600000000 ] - [ 0.0004316800000000, -0.0009935100000000, 0.0002587700000000 ] - [ 0.0003155800000000, 0.0003968700000000, 0.0002298800000000 ] - [ 0.0002428000000000, -0.0012070800000000, 0.0003352900000000 ] - [ 0.0003618900000000, 0.0003639800000000, 0.0002756400000000 ] - [ -0.0000752300000000, -0.0015757500000000, 0.0003031700000000 ] - [ -0.0003245500000000, 0.0004063500000000, 0.0002272700000000 ] - [ -0.0003338700000000, -0.0002237600000000, 0.0001813800000000 ] - [ -0.0003339200000000, 0.0001712900000000, 0.0002179600000000 ] - [ -0.0006285100000000, 0.0002243800000000, 0.0002129000000000 ] - [ 0.0001619600000000, 0.0005297000000000, -0.0006086000000000 ] - [ -0.0005997600000000, 0.0001880100000000, -0.0005935500000000 ] - [ -0.0001593000000000, 0.0000060400000000, 0.0001330600000000 ] - [ 0.0007606400000000, 0.0001926400000000, -0.0001004100000000 ] - [ -0.0000905300000000, 0.0002081400000000, -0.0003272800000000 ] - [ 0.0003745800000000, 0.0000116600000000, -0.0003120100000000 ] - [ 0.0003024900000000, 0.0000058800000000, -0.0002303100000000 ] - [ -0.0002831100000000, -0.0005136200000000, -0.0001716700000000 ] - [ -0.0004104600000000, 0.0005062600000000, 0.0004331500000000 ] - [ -0.0001006600000000, -0.0006254600000000, 0.0005671000000000 ] - [ -0.0005163300000000, 0.0006202800000000, 0.0000251400000000 ] - [ -0.0044052200000000, -0.0198160400000000, -0.0020460700000000 ] - [ 0.0001799300000000, 0.0032486600000000, 0.0003142500000000 ] - [ 0.0004734300000000, -0.0005442500000000, 0.0000452300000000 ] - [ 0.0004316000000000, 0.0005220300000000, 0.0000519000000000 ] - [ 0.0000363900000000, -0.0005731000000000, -0.0006558100000000 ] - [ 0.0005479100000000, 0.0005645200000000, 0.0000509800000000 ] - [ 0.0004691200000000, -0.0005142500000000, -0.0000432900000000 ] - [ 0.0004301900000000, 0.0005186200000000, -0.0003980400000000 ] - [ 0.0030203300000000, -0.0095275100000000, 0.0042915900000000 ] - [ -0.0004411900000000, 0.0031104400000000, 0.0001877900000000 ] - [ -0.0004547600000000, -0.0005512400000000, 0.0001183800000000 ] - [ -0.0004485100000000, 0.0005615000000000, -0.0004893200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0121523000000000, 0.0055343000000000, -0.0339749600000000 ] - [ -0.0000554200000000, -0.0002898300000000, 0.0000129900000000 ] - [ 0.0000498300000000, -0.0002300300000000, 0.0004401900000000 ] - [ 0.0000010800000000, -0.0002266000000000, 0.0002061800000000 ] - [ -0.0000646600000000, 0.0002583900000000, 0.0001470400000000 ] - [ 0.0000105600000000, 0.0001226300000000, 0.0001101100000000 ] - [ 0.0002720400000000, 0.0001920700000000, 0.0001481600000000 ] - [ 0.0000106400000000, 0.0001394800000000, 0.0001104100000000 ] - [ -0.0000597900000000, -0.0001457600000000, -0.0002220600000000 ] - [ 0.0005330400000000, -0.0031442300000000, -0.0002124400000000 ] - [ 0.0000226200000000, -0.0002871000000000, 0.0000910700000000 ] - [ -0.0000035200000000, 0.0000986700000000, 0.0000904200000000 ] - [ 0.0000947400000000, 0.0003367100000000, -0.0002627700000000 ] - [ -0.0000016500000000, 0.0000393400000000, -0.0001687700000000 ] - [ -0.0000129600000000, 0.0001158400000000, 0.0000081200000000 ] - [ -0.0000227500000000, 0.0002062300000000, -0.0000318200000000 ] - [ 0.0054320300000000, 0.0025605000000000, 0.0054173300000000 ] - [ 0.0000017400000000, -0.0000546500000000, -0.0001521400000000 ] - [ 0.0000007100000000, 0.0000919600000000, 0.0002654700000000 ] - [ 0.0000104400000000, 0.0001259700000000, -0.0000682100000000 ] - [ 0.0000411200000000, -0.0001389300000000, -0.0002596800000000 ] - [ 0.0000157000000000, -0.0002270500000000, -0.0001836000000000 ] - [ 0.0000038700000000, -0.0001099800000000, 0.0000219900000000 ] - [ -0.0000243300000000, -0.0002121400000000, -0.0000581000000000 ] - [ -0.0005452600000000, 0.0000879400000000, -0.0011538600000000 ] - [ -0.0003747700000000, 0.0004694300000000, -0.0003854900000000 ] - [ 0.0000358300000000, 0.0003135800000000, 0.0003868600000000 ] - [ 0.0000050000000000, 0.0001398400000000, 0.0002592100000000 ] - [ -0.0000137000000000, -0.0001177700000000, 0.0001175900000000 ] - [ -0.0000813700000000, -0.0002726800000000, 0.0001805000000000 ] - [ 0.0000896300000000, -0.0003541200000000, 0.0001807400000000 ] - [ 0.0000663700000000, 0.0000155600000000, 0.0001181600000000 ] - [ 0.0005247900000000, 0.0001502300000000, -0.0014398400000000 ] - [ -0.0002288500000000, -0.0000494300000000, -0.0000889100000000 ] - [ -0.0004783500000000, 0.0000245600000000, 0.0004002100000000 ] - [ -0.0003485500000000, -0.0000334800000000, 0.0001570200000000 ] - [ 0.0005247300000000, 0.0001284600000000, 0.0001790200000000 ] - [ 0.0003996200000000, -0.0000752700000000, 0.0001266500000000 ] - [ 0.0002432600000000, -0.0000947900000000, 0.0001458600000000 ] - [ 0.0003055400000000, 0.0000343900000000, 0.0000311800000000 ] - [ -0.0005182200000000, 0.0018650000000000, 0.0005306800000000 ] - [ 0.0002214500000000, -0.0001294700000000, -0.0001542800000000 ] - [ 0.0001822300000000, -0.0001687200000000, 0.0004150900000000 ] - [ 0.0002750400000000, 0.0000390100000000, 0.0000269200000000 ] - [ 0.0004772800000000, 0.0004462600000000, 0.0001035300000000 ] - [ -0.0002992900000000, -0.0000935300000000, -0.0001352000000000 ] - [ -0.0003718500000000, 0.0000047900000000, 0.0001948000000000 ] - [ -0.0002983100000000, 0.0000000100000000, 0.0000130600000000 ] - [ -0.0016030200000000, -0.0056447300000000, 0.0021480100000000 ] - [ 0.0000551500000000, 0.0000085900000000, 0.0000109900000000 ] - [ 0.0000526800000000, 0.0001125100000000, 0.0007732400000000 ] - [ 0.0000661600000000, -0.0000820200000000, 0.0005737800000000 ] - [ -0.0000773900000000, 0.0000414300000000, 0.0001429700000000 ] - [ -0.0000632200000000, -0.0000166300000000, 0.0002403300000000 ] - [ -0.0000582600000000, 0.0000557800000000, 0.0005101700000000 ] - [ -0.0000606700000000, -0.0000452900000000, 0.0003834700000000 ] - [ -0.0001028700000000, 0.0000504100000000, 0.0010136000000000 ] - [ -0.0000582700000000, 0.0000049800000000, -0.0002708800000000 ] - [ -0.0003833900000000, 0.0006281500000000, 0.0009897400000000 ] - [ -0.0000755100000000, -0.0001411300000000, -0.0002483900000000 ] - [ 0.0001816800000000, 0.0000090500000000, -0.0006255500000000 ] - [ 0.0000762200000000, -0.0000218800000000, -0.0004636000000000 ] - [ 0.0000569400000000, -0.0000012300000000, -0.0000819200000000 ] - [ 0.0000573500000000, 0.0000004900000000, -0.0001630200000000 ] - [ -0.0019451700000000, -0.0021817600000000, 0.0020563700000000 ] - [ 0.0004542900000000, 0.0000159600000000, -0.0000792300000000 ] - [ 0.0004763000000000, 0.0002305600000000, 0.0003172100000000 ] - [ 0.0004575500000000, -0.0000764500000000, 0.0000349600000000 ] - [ 0.0003536300000000, -0.0004713700000000, -0.0000563600000000 ] - [ -0.0004939300000000, 0.0000354500000000, -0.0001515300000000 ] - [ -0.0004793800000000, 0.0000505300000000, 0.0001120100000000 ] - [ -0.0004838600000000, -0.0000526000000000, 0.0000567800000000 ] - [ -0.0003347700000000, -0.0000684900000000, -0.0006057200000000 ] - [ -0.0003445000000000, -0.0000938500000000, -0.0001718200000000 ] - [ -0.0005578100000000, 0.0000204300000000, 0.0002544900000000 ] - [ -0.0004980600000000, -0.0000079300000000, 0.0001661400000000 ] - [ 0.0007699700000000, -0.0000504700000000, 0.0001277800000000 ] - [ 0.0004906000000000, -0.0000062300000000, 0.0000396100000000 ] - [ 0.0004167700000000, 0.0001297000000000, 0.0000960200000000 ] - [ 0.0004400700000000, -0.0000788400000000, 0.0000685100000000 ] - [ -0.0001860200000000, 0.0000542100000000, 0.0006424700000000 ] - [ -0.0002296800000000, 0.0000555100000000, 0.0005307300000000 ] - [ -0.0003658300000000, -0.0000625900000000, 0.0000516400000000 ] - [ -0.0003771500000000, 0.0000435300000000, 0.0000914400000000 ] - [ 0.0003491900000000, -0.0001328300000000, 0.0000808300000000 ] - [ 0.0004788000000000, 0.0003085900000000, -0.0000979200000000 ] - [ 0.0001319100000000, 0.0004476400000000, 0.0001187000000000 ] - [ 0.0002972700000000, -0.0004478300000000, 0.0002678500000000 ] - [ -0.0000715600000000, -0.0000923100000000, 0.0000938300000000 ] - [ 0.0002811700000000, 0.0000698900000000, -0.0001827400000000 ] - [ 0.0003687500000000, 0.0000141000000000, -0.0004414900000000 ] - [ 0.0003385900000000, 0.0000405400000000, -0.0002975800000000 ] - [ 0.0009521800000000, -0.0000756800000000, -0.0004888900000000 ] - [ -0.0003490800000000, 0.0000647100000000, -0.0001471600000000 ] - [ -0.0005574800000000, -0.0000848400000000, -0.0008135500000000 ] - [ -0.0003440800000000, 0.0000448000000000, -0.0003216100000000 ] - [ 0.0006264800000000, -0.0002398600000000, -0.0003224300000000 ] - [ 0.0003510800000000, 0.0000638600000000, 0.0001780700000000 ] - [ 0.0002660000000000, -0.0002218700000000, 0.0006704400000000 ] - [ 0.0003535000000000, 0.0000565900000000, 0.0002882400000000 ] - [ -0.0013536600000000, -0.0000863100000000, 0.0015452400000000 ] - [ -0.0002858600000000, 0.0000329300000000, 0.0003268700000000 ] - [ -0.0004054100000000, -0.0000082800000000, -0.0000547800000000 ] - [ -0.0003471900000000, 0.0000256600000000, 0.0001553900000000 ] - [ -0.0002247000000000, -0.0002213400000000, 0.0000077700000000 ] - [ -0.0000637200000000, 0.0003212000000000, -0.0001474800000000 ] - [ -0.0004942300000000, 0.0001489900000000, -0.0005639300000000 ] - [ -0.0003471100000000, -0.0000688600000000, -0.0003505200000000 ] - [ 0.0002735700000000, -0.0000178100000000, -0.0000976200000000 ] - [ 0.0001085100000000, 0.0000511400000000, -0.0000973600000000 ] - [ 0.0003573600000000, 0.0000264500000000, -0.0003601300000000 ] - [ 0.0003476700000000, -0.0000815000000000, -0.0003615800000000 ] - [ -0.0004356800000000, -0.0000207200000000, -0.0000260600000000 ] - [ -0.0004465100000000, -0.0000075500000000, 0.0001750700000000 ] - [ -0.0009757900000000, -0.0003399500000000, -0.0000375100000000 ] - [ -0.0004668400000000, 0.0002700400000000, 0.0002136800000000 ] - [ 0.0041003100000000, 0.0069435200000000, 0.0087888100000000 ] - [ 0.0007611300000000, 0.0006321600000000, 0.0011777600000000 ] - [ 0.0006357200000000, 0.0001068200000000, -0.0007477700000000 ] - [ 0.0004550700000000, -0.0000888400000000, -0.0002281500000000 ] - [ -0.0001447700000000, 0.0001964100000000, -0.0000383900000000 ] - [ 0.0004254000000000, -0.0001381800000000, 0.0000403900000000 ] - [ 0.0003362800000000, -0.0001416800000000, -0.0005771800000000 ] - [ 0.0004086100000000, 0.0001620700000000, -0.0004581600000000 ] - [ 0.0058980600000000, -0.0070820000000000, 0.0149991200000000 ] - [ -0.0004494800000000, 0.0000447300000000, 0.0000097600000000 ] - [ -0.0002291500000000, -0.0002304300000000, -0.0016099800000000 ] - [ -0.0004319400000000, 0.0002264400000000, -0.0004667400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0118206000000000, -0.0056170600000000, 0.0339301500000000 ] - [ 0.0000260200000000, -0.0000595100000000, 0.0002047000000000 ] - [ -0.0000799000000000, -0.0001141000000000, -0.0002252400000000 ] - [ -0.0000308100000000, -0.0001200300000000, 0.0000100000000000 ] - [ 0.0000954900000000, 0.0000885400000000, 0.0000713700000000 ] - [ 0.0000190100000000, 0.0002226100000000, 0.0001094700000000 ] - [ -0.0002451200000000, 0.0001552800000000, 0.0000727400000000 ] - [ 0.0000187400000000, 0.0002059600000000, 0.0001095700000000 ] - [ 0.0000809800000000, -0.0002182000000000, -0.0000142100000000 ] - [ -0.0004986200000000, 0.0027714800000000, -0.0000045400000000 ] - [ 0.0000071100000000, -0.0000580300000000, -0.0003108900000000 ] - [ 0.0000334200000000, -0.0004467100000000, -0.0003116300000000 ] - [ -0.0001247900000000, 0.0000088000000000, 0.0000471100000000 ] - [ -0.0000284200000000, 0.0003067400000000, -0.0000469900000000 ] - [ -0.0000162300000000, 0.0002304900000000, -0.0002249800000000 ] - [ -0.0000067400000000, 0.0001399500000000, -0.0001851300000000 ] - [ -0.0053043800000000, -0.0021739600000000, -0.0055492000000000 ] - [ 0.0000274800000000, 0.0003970800000000, -0.0000641000000000 ] - [ 0.0000295200000000, 0.0002561400000000, -0.0004835900000000 ] - [ 0.0000193500000000, 0.0002193300000000, -0.0001480300000000 ] - [ -0.0000710600000000, -0.0002054800000000, 0.0000417500000000 ] - [ -0.0000453100000000, -0.0001194600000000, -0.0000357800000000 ] - [ -0.0000328500000000, -0.0002352500000000, -0.0002424000000000 ] - [ -0.0000051200000000, -0.0001344300000000, -0.0001620600000000 ] - [ 0.0005147700000000, 0.0002606500000000, 0.0013730300000000 ] - [ 0.0003476500000000, -0.0001336600000000, 0.0006104200000000 ] - [ -0.0000656500000000, 0.0000313300000000, -0.0001681200000000 ] - [ -0.0000347100000000, 0.0002068300000000, -0.0000404200000000 ] - [ 0.0000442300000000, -0.0002283500000000, 0.0000980000000000 ] - [ 0.0001106500000000, -0.0000727800000000, 0.0000360400000000 ] - [ -0.0000602800000000, 0.0000086900000000, 0.0000363200000000 ] - [ -0.0000373800000000, -0.0003621900000000, 0.0000986000000000 ] - [ -0.0011348100000000, -0.0001410600000000, 0.0015448700000000 ] - [ -0.0003753900000000, 0.0000477600000000, 0.0001985300000000 ] - [ -0.0001233900000000, -0.0000244000000000, -0.0002931600000000 ] - [ -0.0002542900000000, 0.0000333500000000, -0.0000492900000000 ] - [ 0.0000787700000000, -0.0001275200000000, -0.0000712900000000 ] - [ 0.0002043400000000, 0.0000749100000000, -0.0000182100000000 ] - [ 0.0003605000000000, 0.0000957500000000, -0.0000364600000000 ] - [ 0.0002981200000000, -0.0000347700000000, 0.0000773500000000 ] - [ 0.0011203500000000, -0.0018531300000000, -0.0006420300000000 ] - [ 0.0003807600000000, 0.0001287600000000, 0.0000463300000000 ] - [ 0.0004221000000000, 0.0001713600000000, -0.0005263300000000 ] - [ 0.0003278600000000, -0.0000393300000000, -0.0001354400000000 ] - [ -0.0010861700000000, -0.0004476500000000, -0.0002111500000000 ] - [ -0.0003037100000000, 0.0000932800000000, 0.0000280200000000 ] - [ -0.0002318100000000, -0.0000040000000000, -0.0003038500000000 ] - [ -0.0003050200000000, -0.0000002600000000, -0.0001220600000000 ] - [ 0.0017526500000000, 0.0057154400000000, -0.0015518600000000 ] - [ 0.0000710400000000, -0.0000092400000000, 0.0005978000000000 ] - [ 0.0000728400000000, -0.0001117100000000, -0.0001679200000000 ] - [ 0.0000597900000000, 0.0000816700000000, 0.0000344100000000 ] - [ -0.0000477600000000, -0.0000397200000000, 0.0004643200000000 ] - [ -0.0000626900000000, 0.0000161600000000, 0.0003675900000000 ] - [ -0.0000677800000000, -0.0000556600000000, 0.0000974400000000 ] - [ -0.0000653100000000, 0.0000454500000000, 0.0002248200000000 ] - [ -0.0000223000000000, -0.0000496100000000, -0.0016267100000000 ] - [ -0.0000670200000000, -0.0000072200000000, -0.0003393500000000 ] - [ 0.0002623500000000, -0.0006357600000000, -0.0016146800000000 ] - [ -0.0000504100000000, 0.0001410900000000, -0.0003589600000000 ] - [ -0.0000554600000000, -0.0000093400000000, 0.0000198300000000 ] - [ 0.0000496000000000, 0.0000216400000000, -0.0001438800000000 ] - [ 0.0000691400000000, 0.0000016500000000, -0.0005272500000000 ] - [ 0.0000685900000000, -0.0000006400000000, -0.0004454800000000 ] - [ 0.0028511400000000, 0.0021529600000000, -0.0021132200000000 ] - [ 0.0004811900000000, -0.0000174400000000, -0.0000029300000000 ] - [ 0.0004578500000000, -0.0002323900000000, -0.0004016500000000 ] - [ 0.0004768600000000, 0.0000765100000000, -0.0001166900000000 ] - [ -0.0012896100000000, 0.0004740600000000, -0.0000220500000000 ] - [ -0.0004412100000000, -0.0000360100000000, 0.0000699200000000 ] - [ -0.0004550400000000, -0.0000501600000000, -0.0001953300000000 ] - [ -0.0004511000000000, 0.0000524700000000, -0.0001391500000000 ] - [ -0.0006116500000000, 0.0000674900000000, 0.0006927900000000 ] - [ -0.0005891600000000, 0.0000932100000000, 0.0002535400000000 ] - [ -0.0003760400000000, -0.0000195800000000, -0.0001735500000000 ] - [ -0.0004358900000000, 0.0000076200000000, -0.0000846100000000 ] - [ 0.0001654100000000, 0.0000510800000000, -0.0000459100000000 ] - [ 0.0004432400000000, 0.0000056200000000, 0.0000419500000000 ] - [ 0.0005185400000000, -0.0001295800000000, -0.0000136200000000 ] - [ 0.0004948800000000, 0.0000788700000000, 0.0000139900000000 ] - [ -0.0004804900000000, -0.0000383200000000, -0.0001693900000000 ] - [ -0.0004395800000000, -0.0000377100000000, -0.0000579900000000 ] - [ -0.0003004000000000, 0.0000795000000000, 0.0004231500000000 ] - [ -0.0002892900000000, -0.0000276700000000, 0.0003832100000000 ] - [ 0.0003169700000000, 0.0001183200000000, 0.0003961300000000 ] - [ 0.0001886800000000, -0.0003249100000000, 0.0005717100000000 ] - [ 0.0005353500000000, -0.0004650700000000, 0.0003536900000000 ] - [ 0.0003707600000000, 0.0004351400000000, 0.0002062700000000 ] - [ 0.0007392400000000, 0.0001074200000000, -0.0005659600000000 ] - [ 0.0003857600000000, -0.0000524500000000, -0.0002911100000000 ] - [ 0.0002976700000000, 0.0000014900000000, -0.0000316500000000 ] - [ 0.0003281600000000, -0.0000238200000000, -0.0001760100000000 ] - [ -0.0016206000000000, 0.0000567900000000, 0.0000077700000000 ] - [ -0.0003178700000000, -0.0000797200000000, -0.0003270900000000 ] - [ -0.0001092200000000, 0.0000684900000000, 0.0003401200000000 ] - [ -0.0003227900000000, -0.0000596000000000, -0.0001516000000000 ] - [ 0.0000407500000000, 0.0002540000000000, 0.0007997800000000 ] - [ 0.0003158300000000, -0.0000463300000000, 0.0002963500000000 ] - [ 0.0003629900000000, 0.0002501900000000, -0.0002878300000000 ] - [ 0.0003135000000000, -0.0000395800000000, 0.0001853000000000 ] - [ 0.0006738900000000, 0.0000668600000000, -0.0010802900000000 ] - [ -0.0003811800000000, -0.0000477100000000, 0.0001466900000000 ] - [ -0.0002604400000000, -0.0000083000000000, 0.0005306800000000 ] - [ -0.0003194700000000, -0.0000411400000000, 0.0003188600000000 ] - [ -0.0004437000000000, 0.0002386900000000, -0.0004828600000000 ] - [ -0.0006039100000000, -0.0003047300000000, -0.0003285400000000 ] - [ -0.0001732000000000, -0.0001329500000000, 0.0000898000000000 ] - [ -0.0003189800000000, 0.0000848500000000, -0.0001207300000000 ] - [ 0.0003954700000000, 0.0000028300000000, -0.0003757800000000 ] - [ 0.0005574400000000, -0.0000679600000000, -0.0003760000000000 ] - [ 0.0003093000000000, -0.0000425900000000, -0.0001134100000000 ] - [ 0.0003187800000000, 0.0000660100000000, -0.0001117800000000 ] - [ -0.0004576800000000, 0.0000186500000000, 0.0004341900000000 ] - [ -0.0004461600000000, 0.0000094700000000, 0.0002328500000000 ] - [ 0.0000863200000000, 0.0003403700000000, 0.0004436800000000 ] - [ -0.0004262500000000, -0.0002690800000000, 0.0001912900000000 ] - [ -0.0031738500000000, -0.0068700900000000, -0.0084368600000000 ] - [ 0.0001341200000000, -0.0006253800000000, -0.0007679800000000 ] - [ 0.0002555400000000, -0.0001095400000000, 0.0011593500000000 ] - [ 0.0004379600000000, 0.0000918200000000, 0.0006356600000000 ] - [ 0.0010391500000000, -0.0001987500000000, -0.0003725800000000 ] - [ 0.0004678400000000, 0.0001402500000000, -0.0004474700000000 ] - [ 0.0005559600000000, 0.0001412900000000, 0.0001739600000000 ] - [ 0.0004841400000000, -0.0001608800000000, 0.0000529900000000 ] - [ -0.0065476600000000, 0.0066663100000000, -0.0150705600000000 ] - [ -0.0004443500000000, -0.0000314300000000, -0.0004161000000000 ] - [ -0.0006657600000000, 0.0002303800000000, 0.0012138200000000 ] - [ -0.0004612500000000, -0.0002261400000000, 0.0000609200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0022239500000000, -0.0031343800000000, 0.0009347500000000 ] - [ 0.0000350900000000, 0.0000504100000000, 0.0001826100000000 ] - [ -0.0000423400000000, -0.0002313700000000, -0.0000669300000000 ] - [ -0.0000129400000000, -0.0001375300000000, 0.0000625500000000 ] - [ 0.0003199400000000, 0.0002452300000000, 0.0001688800000000 ] - [ 0.0000857100000000, 0.0001446300000000, 0.0001058800000000 ] - [ 0.0002983200000000, 0.0003279100000000, -0.0001138700000000 ] - [ 0.0001208700000000, 0.0000493800000000, 0.0000117400000000 ] - [ -0.0001405800000000, -0.0004316800000000, -0.0001894500000000 ] - [ -0.0006591600000000, 0.0022075300000000, -0.0009312700000000 ] - [ -0.0000311400000000, -0.0001891500000000, -0.0001357800000000 ] - [ -0.0001193800000000, -0.0001633500000000, -0.0002280200000000 ] - [ 0.0009876100000000, -0.0005281000000000, -0.0008941200000000 ] - [ -0.0000463300000000, 0.0003358600000000, -0.0001118200000000 ] - [ 0.0000296300000000, 0.0000435300000000, -0.0000392200000000 ] - [ -0.0000054800000000, 0.0002141600000000, -0.0001127800000000 ] - [ -0.0006591600000000, -0.0022075300000000, -0.0009312700000000 ] - [ -0.0001405800000000, 0.0004316800000000, -0.0001894500000000 ] - [ -0.0001193800000000, 0.0001633500000000, -0.0002280200000000 ] - [ -0.0000311400000000, 0.0001891500000000, -0.0001357800000000 ] - [ 0.0009876100000000, 0.0005281000000000, -0.0008941200000000 ] - [ -0.0000463300000000, -0.0003358600000000, -0.0001118200000000 ] - [ 0.0000296300000000, -0.0000435300000000, -0.0000392200000000 ] - [ -0.0000054800000000, -0.0002141600000000, -0.0001127800000000 ] - [ 0.0022239500000000, 0.0031343800000000, 0.0009347500000000 ] - [ 0.0000350900000000, -0.0000504100000000, 0.0001826100000000 ] - [ -0.0000423400000000, 0.0002313700000000, -0.0000669300000000 ] - [ -0.0000129400000000, 0.0001375300000000, 0.0000625500000000 ] - [ 0.0000857100000000, -0.0001446300000000, 0.0001058800000000 ] - [ 0.0003199400000000, -0.0002452300000000, 0.0001688800000000 ] - [ 0.0001208700000000, -0.0000493800000000, 0.0000117400000000 ] - [ 0.0002983200000000, -0.0003279100000000, -0.0001138700000000 ] - [ -0.0373867400000000, 0.0000000000000000, 0.0162243200000000 ] - [ -0.0004598200000000, 0.0000000000000000, 0.0001396400000000 ] - [ -0.0004436000000000, 0.0000000000000000, -0.0000953400000000 ] - [ -0.0003451200000000, 0.0000000000000000, 0.0000373900000000 ] - [ 0.0002534000000000, 0.0001809200000000, 0.0003793700000000 ] - [ 0.0002534000000000, -0.0001809200000000, 0.0003793700000000 ] - [ 0.0002517600000000, 0.0001724600000000, -0.0000644100000000 ] - [ 0.0002517600000000, -0.0001724600000000, -0.0000644100000000 ] - [ 0.0004837800000000, -0.0003345400000000, -0.0001223000000000 ] - [ 0.0004837800000000, 0.0003345400000000, -0.0001223000000000 ] - [ 0.0003622300000000, -0.0000179300000000, -0.0000707200000000 ] - [ 0.0003622300000000, 0.0000179300000000, -0.0000707200000000 ] - [ 0.0003893000000000, 0.0000000000000000, 0.0002597300000000 ] - [ -0.0001925000000000, 0.0000000000000000, -0.0000007800000000 ] - [ 0.0001141100000000, 0.0000000000000000, -0.0000976600000000 ] - [ -0.0002374500000000, 0.0000000000000000, -0.0000633600000000 ] - [ -0.0001925700000000, -0.0002084700000000, 0.0007082800000000 ] - [ -0.0001925700000000, 0.0002084700000000, 0.0007082800000000 ] - [ 0.0000174900000000, -0.0001102900000000, 0.0000788200000000 ] - [ 0.0000174900000000, 0.0001102900000000, 0.0000788200000000 ] - [ 0.0010196400000000, 0.0000000000000000, 0.0009794300000000 ] - [ -0.0000266800000000, 0.0000000000000000, 0.0003396400000000 ] - [ 0.0000328400000000, 0.0000000000000000, 0.0000281000000000 ] - [ -0.0000582900000000, 0.0000000000000000, 0.0002472700000000 ] - [ -0.0009324800000000, 0.0000000000000000, -0.0033101800000000 ] - [ -0.0000703100000000, 0.0000000000000000, -0.0003693000000000 ] - [ -0.0003102700000000, 0.0000000000000000, -0.0000979400000000 ] - [ -0.0000875800000000, 0.0000000000000000, -0.0002871300000000 ] - [ 0.0004037400000000, 0.0003014900000000, -0.0003981100000000 ] - [ 0.0004037400000000, -0.0003014900000000, -0.0003981100000000 ] - [ 0.0000974000000000, 0.0000361600000000, -0.0003484600000000 ] - [ 0.0000974000000000, -0.0000361600000000, -0.0003484600000000 ] - [ 0.0055223200000000, 0.0000000000000000, -0.0005894300000000 ] - [ 0.0005390400000000, 0.0000000000000000, -0.0000527800000000 ] - [ 0.0005629100000000, 0.0000000000000000, -0.0000560100000000 ] - [ 0.0005095700000000, 0.0000000000000000, -0.0000531200000000 ] - [ -0.0000311200000000, -0.0000581400000000, 0.0000879600000000 ] - [ -0.0000311200000000, 0.0000581400000000, 0.0000879600000000 ] - [ -0.0002747500000000, -0.0000381700000000, -0.0000704700000000 ] - [ -0.0002747500000000, 0.0000381700000000, -0.0000704700000000 ] - [ -0.0013263700000000, 0.0003927200000000, 0.0002373900000000 ] - [ -0.0013263700000000, -0.0003927200000000, 0.0002373900000000 ] - [ -0.0005729700000000, -0.0000079800000000, -0.0000073400000000 ] - [ -0.0005729700000000, 0.0000079800000000, -0.0000073400000000 ] - [ 0.0006490100000000, 0.0000000000000000, 0.0010823200000000 ] - [ 0.0004136100000000, 0.0000000000000000, 0.0000516500000000 ] - [ 0.0005655500000000, 0.0000000000000000, -0.0004205800000000 ] - [ 0.0004188300000000, 0.0000000000000000, 0.0000121000000000 ] - [ -0.0012792200000000, -0.0002158000000000, 0.0000240300000000 ] - [ -0.0005306600000000, 0.0000134800000000, 0.0001713000000000 ] - [ -0.0004655400000000, 0.0000139300000000, 0.0003338300000000 ] - [ -0.0003914300000000, 0.0000100300000000, 0.0002778600000000 ] - [ 0.0002651300000000, 0.0000692700000000, 0.0003135000000000 ] - [ -0.0000035300000000, -0.0004572500000000, 0.0006891600000000 ] - [ 0.0002451700000000, 0.0000231500000000, 0.0001894600000000 ] - [ 0.0001002900000000, -0.0000546500000000, -0.0001196200000000 ] - [ 0.0018298200000000, 0.0006133200000000, 0.0001666100000000 ] - [ 0.0004343200000000, 0.0001769400000000, -0.0002981300000000 ] - [ 0.0004077100000000, -0.0000705700000000, -0.0000718000000000 ] - [ 0.0003762300000000, 0.0000353900000000, -0.0001769700000000 ] - [ 0.0006838100000000, -0.0008324800000000, 0.0005712300000000 ] - [ -0.0001874400000000, 0.0000414200000000, -0.0002446100000000 ] - [ 0.0001817200000000, 0.0001059300000000, -0.0000862200000000 ] - [ -0.0002223500000000, -0.0000171200000000, -0.0002034600000000 ] - [ -0.0000035300000000, 0.0004572500000000, 0.0006891600000000 ] - [ 0.0002651300000000, -0.0000692700000000, 0.0003135000000000 ] - [ 0.0001002900000000, 0.0000546500000000, -0.0001196200000000 ] - [ 0.0002451700000000, -0.0000231500000000, 0.0001894600000000 ] - [ -0.0012792200000000, 0.0002158000000000, 0.0000240300000000 ] - [ -0.0005306600000000, -0.0000134800000000, 0.0001713000000000 ] - [ -0.0004655400000000, -0.0000139300000000, 0.0003338300000000 ] - [ -0.0003914300000000, -0.0000100300000000, 0.0002778600000000 ] - [ 0.0006838100000000, 0.0008324800000000, 0.0005712300000000 ] - [ -0.0001874400000000, -0.0000414200000000, -0.0002446100000000 ] - [ 0.0001817200000000, -0.0001059300000000, -0.0000862200000000 ] - [ -0.0002223500000000, 0.0000171200000000, -0.0002034600000000 ] - [ 0.0004343200000000, -0.0001769400000000, -0.0002981300000000 ] - [ 0.0018298200000000, -0.0006133200000000, 0.0001666100000000 ] - [ 0.0003762300000000, -0.0000353900000000, -0.0001769700000000 ] - [ 0.0004077100000000, 0.0000705700000000, -0.0000718000000000 ] - [ -0.0016831600000000, 0.0000000000000000, -0.0006543300000000 ] - [ -0.0005063000000000, 0.0000000000000000, 0.0001906800000000 ] - [ -0.0017307500000000, 0.0000000000000000, 0.0011979300000000 ] - [ -0.0005408000000000, 0.0000000000000000, 0.0002734700000000 ] - [ 0.0014628300000000, 0.0021312900000000, -0.0003220300000000 ] - [ 0.0014628300000000, -0.0021312900000000, -0.0003220300000000 ] - [ 0.0005406800000000, 0.0000784800000000, 0.0004758000000000 ] - [ 0.0005406800000000, -0.0000784800000000, 0.0004758000000000 ] - [ -0.0001327300000000, -0.0010493400000000, 0.0000784100000000 ] - [ -0.0001327300000000, 0.0010493400000000, 0.0000784100000000 ] - [ 0.0001683500000000, -0.0001242600000000, -0.0002918400000000 ] - [ 0.0001683500000000, 0.0001242600000000, -0.0002918400000000 ] - [ 0.0233138600000000, 0.0000000000000000, -0.0155792200000000 ] - [ -0.0003512500000000, 0.0000000000000000, -0.0002200000000000 ] - [ -0.0002756000000000, 0.0000000000000000, -0.0000182700000000 ] - [ -0.0004098100000000, 0.0000000000000000, -0.0001575900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022833800000000, 0.0028184500000000, -0.0007254100000000 ] - [ -0.0000641000000000, -0.0003959500000000, 0.0000353800000000 ] - [ 0.0000136900000000, -0.0001148200000000, 0.0002873300000000 ] - [ -0.0000163000000000, -0.0002081800000000, 0.0001561100000000 ] - [ -0.0002913200000000, 0.0001018300000000, 0.0000507900000000 ] - [ -0.0000564400000000, 0.0002006500000000, 0.0001124500000000 ] - [ -0.0002686700000000, 0.0000182100000000, 0.0003311800000000 ] - [ -0.0000918100000000, 0.0002961400000000, 0.0002063600000000 ] - [ 0.0001702000000000, 0.0000855800000000, -0.0000293800000000 ] - [ 0.0007024400000000, -0.0025580400000000, 0.0007079100000000 ] - [ 0.0000605700000000, -0.0001569800000000, -0.0000822000000000 ] - [ 0.0001495700000000, -0.0001811300000000, 0.0000123900000000 ] - [ -0.0010124000000000, 0.0008683100000000, 0.0006702300000000 ] - [ 0.0000162700000000, 0.0000103300000000, -0.0001066700000000 ] - [ -0.0000594700000000, 0.0003018300000000, -0.0001784500000000 ] - [ -0.0000240300000000, 0.0001320900000000, -0.0001054000000000 ] - [ 0.0007024400000000, 0.0025580400000000, 0.0007079100000000 ] - [ 0.0001702000000000, -0.0000855800000000, -0.0000293800000000 ] - [ 0.0001495700000000, 0.0001811300000000, 0.0000123900000000 ] - [ 0.0000605700000000, 0.0001569800000000, -0.0000822000000000 ] - [ -0.0010124000000000, -0.0008683100000000, 0.0006702300000000 ] - [ 0.0000162700000000, -0.0000103300000000, -0.0001066700000000 ] - [ -0.0000594700000000, -0.0003018300000000, -0.0001784500000000 ] - [ -0.0000240300000000, -0.0001320900000000, -0.0001054000000000 ] - [ -0.0022833800000000, -0.0028184500000000, -0.0007254100000000 ] - [ -0.0000641000000000, 0.0003959500000000, 0.0000353800000000 ] - [ 0.0000136900000000, 0.0001148200000000, 0.0002873300000000 ] - [ -0.0000163000000000, 0.0002081800000000, 0.0001561100000000 ] - [ -0.0000564400000000, -0.0002006500000000, 0.0001124500000000 ] - [ -0.0002913200000000, -0.0001018300000000, 0.0000507900000000 ] - [ -0.0000918100000000, -0.0002961400000000, 0.0002063600000000 ] - [ -0.0002686700000000, -0.0000182100000000, 0.0003311800000000 ] - [ 0.0376655500000000, 0.0000000000000000, -0.0170031700000000 ] - [ -0.0001445900000000, 0.0000000000000000, -0.0000309600000000 ] - [ -0.0001619800000000, 0.0000000000000000, 0.0002067900000000 ] - [ -0.0002595700000000, 0.0000000000000000, 0.0000720000000000 ] - [ 0.0003511500000000, -0.0001799000000000, -0.0002690900000000 ] - [ 0.0003511500000000, 0.0001799000000000, -0.0002690900000000 ] - [ 0.0003495200000000, -0.0001739300000000, 0.0001736300000000 ] - [ 0.0003495200000000, 0.0001739300000000, 0.0001736300000000 ] - [ 0.0001225500000000, 0.0003357500000000, 0.0000126500000000 ] - [ 0.0001225500000000, -0.0003357500000000, 0.0000126500000000 ] - [ 0.0002425100000000, 0.0000177300000000, -0.0000381400000000 ] - [ 0.0002425100000000, -0.0000177300000000, -0.0000381400000000 ] - [ -0.0009942000000000, 0.0000000000000000, -0.0003709600000000 ] - [ -0.0004124200000000, 0.0000000000000000, -0.0001086100000000 ] - [ -0.0007194500000000, 0.0000000000000000, -0.0000102500000000 ] - [ -0.0003672300000000, 0.0000000000000000, -0.0000457500000000 ] - [ 0.0003211700000000, 0.0002074100000000, -0.0001014400000000 ] - [ 0.0003211700000000, -0.0002074100000000, -0.0001014400000000 ] - [ 0.0001086800000000, 0.0001107800000000, 0.0005301900000000 ] - [ 0.0001086800000000, -0.0001107800000000, 0.0005301900000000 ] - [ -0.0011454300000000, 0.0000000000000000, -0.0003677300000000 ] - [ -0.0000996100000000, 0.0000000000000000, 0.0002680700000000 ] - [ -0.0001595900000000, 0.0000000000000000, 0.0005800500000000 ] - [ -0.0000679400000000, 0.0000000000000000, 0.0003609500000000 ] - [ 0.0008198800000000, 0.0000000000000000, 0.0027319100000000 ] - [ -0.0000557900000000, 0.0000000000000000, -0.0002393700000000 ] - [ 0.0001886100000000, 0.0000000000000000, -0.0005005800000000 ] - [ -0.0000382800000000, 0.0000000000000000, -0.0003206900000000 ] - [ -0.0002781400000000, -0.0003005200000000, -0.0002110500000000 ] - [ -0.0002781400000000, 0.0003005200000000, -0.0002110500000000 ] - [ 0.0000283700000000, -0.0000361900000000, -0.0002587900000000 ] - [ 0.0000283700000000, 0.0000361900000000, -0.0002587900000000 ] - [ -0.0046130700000000, 0.0000000000000000, 0.0005029000000000 ] - [ 0.0003955000000000, 0.0000000000000000, -0.0000293000000000 ] - [ 0.0003729600000000, 0.0000000000000000, -0.0000248700000000 ] - [ 0.0004246000000000, 0.0000000000000000, -0.0000286100000000 ] - [ -0.0009031900000000, 0.0000587100000000, -0.0001708400000000 ] - [ -0.0009031900000000, -0.0000587100000000, -0.0001708400000000 ] - [ -0.0006596200000000, 0.0000386500000000, -0.0000110500000000 ] - [ -0.0006596200000000, -0.0000386500000000, -0.0000110500000000 ] - [ 0.0003924800000000, -0.0003989800000000, -0.0001580700000000 ] - [ 0.0003924800000000, 0.0003989800000000, -0.0001580700000000 ] - [ -0.0003614800000000, 0.0000079200000000, 0.0000899700000000 ] - [ -0.0003614800000000, -0.0000079200000000, 0.0000899700000000 ] - [ 0.0002807400000000, 0.0000000000000000, -0.0010016600000000 ] - [ 0.0005202600000000, 0.0000000000000000, 0.0000301700000000 ] - [ 0.0003627900000000, 0.0000000000000000, 0.0005036500000000 ] - [ 0.0005149800000000, 0.0000000000000000, 0.0000701200000000 ] - [ 0.0006126500000000, 0.0002343500000000, 0.0004513200000000 ] - [ -0.0001365900000000, 0.0000021500000000, 0.0003027600000000 ] - [ -0.0002017400000000, 0.0000021300000000, 0.0001392700000000 ] - [ -0.0002757700000000, 0.0000059700000000, 0.0001956800000000 ] - [ 0.0004015200000000, -0.0000857400000000, 0.0001603300000000 ] - [ 0.0006711600000000, 0.0004446500000000, -0.0002174000000000 ] - [ 0.0004212400000000, -0.0000391300000000, 0.0002843400000000 ] - [ 0.0005644500000000, 0.0000376800000000, 0.0005945700000000 ] - [ -0.0011135500000000, -0.0005337000000000, -0.0005978300000000 ] - [ 0.0002335600000000, -0.0001606500000000, -0.0001748500000000 ] - [ 0.0002599800000000, 0.0000869700000000, -0.0004034200000000 ] - [ 0.0002908900000000, -0.0000193800000000, -0.0002974200000000 ] - [ -0.0013426000000000, 0.0008213300000000, -0.0010503800000000 ] - [ -0.0004796300000000, -0.0000587800000000, -0.0002298000000000 ] - [ -0.0008500800000000, -0.0001238100000000, -0.0003881100000000 ] - [ -0.0004445300000000, 0.0000012500000000, -0.0002704800000000 ] - [ 0.0006711600000000, -0.0004446500000000, -0.0002174000000000 ] - [ 0.0004015200000000, 0.0000857400000000, 0.0001603300000000 ] - [ 0.0005644500000000, -0.0000376800000000, 0.0005945700000000 ] - [ 0.0004212400000000, 0.0000391300000000, 0.0002843400000000 ] - [ 0.0006126500000000, -0.0002343500000000, 0.0004513200000000 ] - [ -0.0001365900000000, -0.0000021500000000, 0.0003027600000000 ] - [ -0.0002017400000000, -0.0000021300000000, 0.0001392700000000 ] - [ -0.0002757700000000, -0.0000059700000000, 0.0001956800000000 ] - [ -0.0013426000000000, -0.0008213300000000, -0.0010503800000000 ] - [ -0.0004796300000000, 0.0000587800000000, -0.0002298000000000 ] - [ -0.0008500800000000, 0.0001238100000000, -0.0003881100000000 ] - [ -0.0004445300000000, -0.0000012500000000, -0.0002704800000000 ] - [ 0.0002335600000000, 0.0001606500000000, -0.0001748500000000 ] - [ -0.0011135500000000, 0.0005337000000000, -0.0005978300000000 ] - [ 0.0002908900000000, 0.0000193800000000, -0.0002974200000000 ] - [ 0.0002599800000000, -0.0000869700000000, -0.0004034200000000 ] - [ 0.0007940500000000, 0.0000000000000000, 0.0010546700000000 ] - [ -0.0003865000000000, 0.0000000000000000, 0.0002158000000000 ] - [ 0.0008405800000000, 0.0000000000000000, -0.0007854300000000 ] - [ -0.0003518100000000, 0.0000000000000000, 0.0001326400000000 ] - [ -0.0005810400000000, -0.0021301900000000, 0.0007309900000000 ] - [ -0.0005810400000000, 0.0021301900000000, 0.0007309900000000 ] - [ 0.0003514800000000, -0.0000775400000000, -0.0000723300000000 ] - [ 0.0003514800000000, 0.0000775400000000, -0.0000723300000000 ] - [ 0.0010282800000000, 0.0010458800000000, -0.0004815800000000 ] - [ 0.0010282800000000, -0.0010458800000000, -0.0004815800000000 ] - [ 0.0007249900000000, 0.0001225100000000, -0.0001160100000000 ] - [ 0.0007249900000000, -0.0001225100000000, -0.0001160100000000 ] - [ -0.0251452800000000, 0.0000000000000000, 0.0159907000000000 ] - [ -0.0005428000000000, 0.0000000000000000, -0.0001853300000000 ] - [ -0.0006182500000000, 0.0000000000000000, -0.0003982600000000 ] - [ -0.0004837200000000, 0.0000000000000000, -0.0002494300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018163000000000, 0.0001287100000000, 0.0002555400000000 ] - [ 0.0000463400000000, 0.0003194500000000, 0.0000594300000000 ] - [ -0.0000300700000000, -0.0002945800000000, 0.0001318900000000 ] - [ -0.0000110100000000, -0.0000453900000000, 0.0000744500000000 ] - [ 0.0000395600000000, 0.0000194900000000, 0.0002049600000000 ] - [ 0.0000198400000000, 0.0003203900000000, 0.0000752700000000 ] - [ 0.0000711200000000, -0.0000214900000000, -0.0000185300000000 ] - [ -0.0000145100000000, 0.0003738800000000, 0.0001847700000000 ] - [ -0.0000319900000000, 0.0003559300000000, 0.0000193700000000 ] - [ 0.0017820000000000, 0.0012201300000000, -0.0019541300000000 ] - [ -0.0000116000000000, -0.0000380100000000, -0.0001491200000000 ] - [ 0.0001185500000000, -0.0003092200000000, 0.0000596600000000 ] - [ -0.0005580500000000, 0.0000165100000000, 0.0003383700000000 ] - [ 0.0000385700000000, 0.0004396700000000, -0.0002017800000000 ] - [ -0.0000322500000000, 0.0000343900000000, -0.0001041000000000 ] - [ 0.0000065900000000, 0.0003126000000000, -0.0001079900000000 ] - [ -0.0017722800000000, 0.0015767800000000, 0.0017655200000000 ] - [ 0.0000610000000000, 0.0007022800000000, -0.0002371500000000 ] - [ -0.0000897700000000, 0.0000363100000000, -0.0002789000000000 ] - [ 0.0000410900000000, 0.0003082400000000, -0.0000691800000000 ] - [ 0.0005303700000000, -0.0003298600000000, -0.0005573300000000 ] - [ -0.0000680300000000, 0.0000933400000000, -0.0000163700000000 ] - [ 0.0000023900000000, -0.0003128400000000, -0.0001143900000000 ] - [ -0.0000362600000000, -0.0000331600000000, -0.0001099000000000 ] - [ 0.0017730600000000, 0.0004829100000000, -0.0000341600000000 ] - [ -0.0000764300000000, 0.0006651500000000, 0.0001585100000000 ] - [ -0.0000002100000000, 0.0000521800000000, 0.0000847500000000 ] - [ -0.0000189500000000, 0.0003003500000000, 0.0001429200000000 ] - [ 0.0000098900000000, -0.0000260000000000, 0.0001426900000000 ] - [ -0.0000087500000000, -0.0003250200000000, 0.0000127000000000 ] - [ 0.0000443400000000, 0.0000278800000000, 0.0000327800000000 ] - [ -0.0000409800000000, -0.0003673300000000, 0.0002357700000000 ] - [ -0.0004009400000000, -0.0151660400000000, 0.0000856200000000 ] - [ -0.0003015900000000, 0.0002855500000000, 0.0000543400000000 ] - [ -0.0003014200000000, -0.0001261100000000, 0.0000533100000000 ] - [ -0.0003013200000000, 0.0000924800000000, 0.0000537700000000 ] - [ 0.0004747600000000, 0.0001562200000000, 0.0004046200000000 ] - [ 0.0001282800000000, 0.0001561800000000, -0.0002953900000000 ] - [ 0.0004823900000000, 0.0001565100000000, -0.0001077900000000 ] - [ 0.0001215400000000, 0.0001558900000000, 0.0002150400000000 ] - [ -0.0000342600000000, 0.0001717900000000, 0.0001280600000000 ] - [ 0.0006359000000000, 0.0001731800000000, -0.0002355100000000 ] - [ 0.0002834100000000, 0.0000124200000000, -0.0000980000000000 ] - [ 0.0003190100000000, 0.0000128200000000, -0.0000102400000000 ] - [ -0.0003008400000000, -0.0002584800000000, -0.0000534300000000 ] - [ -0.0003014400000000, 0.0001466000000000, -0.0000539200000000 ] - [ -0.0003012700000000, -0.0001193700000000, -0.0000547500000000 ] - [ -0.0003014400000000, 0.0000919800000000, -0.0000540000000000 ] - [ -0.0001673300000000, 0.0002148300000000, 0.0000672400000000 ] - [ 0.0002913800000000, 0.0002153600000000, 0.0005417300000000 ] - [ 0.0000337800000000, 0.0000412000000000, 0.0004843500000000 ] - [ 0.0000917600000000, 0.0000419200000000, 0.0001235800000000 ] - [ -0.0000620300000000, -0.0004662100000000, 0.0003043800000000 ] - [ -0.0000628700000000, 0.0001607200000000, 0.0003041700000000 ] - [ -0.0000628400000000, -0.0000878200000000, 0.0003036100000000 ] - [ -0.0000629700000000, 0.0000890200000000, 0.0003038300000000 ] - [ -0.0000650500000000, -0.0003125700000000, -0.0003122800000000 ] - [ -0.0000630700000000, 0.0001853900000000, -0.0003041100000000 ] - [ -0.0000633600000000, -0.0004135000000000, -0.0003034500000000 ] - [ -0.0000631000000000, 0.0001529500000000, -0.0003043300000000 ] - [ 0.0002784500000000, 0.0001993000000000, -0.0005046900000000 ] - [ -0.0001513400000000, 0.0001989700000000, -0.0001041200000000 ] - [ 0.0000643400000000, 0.0000022300000000, -0.0002877200000000 ] - [ 0.0000616200000000, 0.0000025700000000, -0.0003209400000000 ] - [ 0.0004856700000000, 0.0001689500000000, -0.0000436500000000 ] - [ 0.0004670400000000, 0.0001749400000000, -0.0000409000000000 ] - [ 0.0004672000000000, -0.0001105300000000, -0.0000411100000000 ] - [ 0.0004670700000000, 0.0000933900000000, -0.0000410800000000 ] - [ -0.0004860900000000, 0.0000490100000000, -0.0001237500000000 ] - [ -0.0004477700000000, 0.0000495200000000, 0.0000418300000000 ] - [ -0.0004391600000000, 0.0000134800000000, -0.0000070900000000 ] - [ -0.0004950800000000, 0.0000141500000000, -0.0000754100000000 ] - [ -0.0006396100000000, 0.0008977400000000, 0.0000244800000000 ] - [ -0.0002972400000000, 0.0008904300000000, 0.0000583300000000 ] - [ -0.0004600900000000, 0.0000174500000000, 0.0000668100000000 ] - [ -0.0004743900000000, 0.0000178200000000, 0.0000145500000000 ] - [ 0.0004642900000000, -0.0005552900000000, 0.0000387600000000 ] - [ 0.0004672800000000, 0.0001619300000000, 0.0000411700000000 ] - [ 0.0004676700000000, -0.0004279100000000, 0.0000407700000000 ] - [ 0.0004673500000000, 0.0001583500000000, 0.0000409000000000 ] - [ -0.0004349500000000, 0.0002059400000000, 0.0003006400000000 ] - [ -0.0003186200000000, -0.0001937300000000, 0.0002211200000000 ] - [ -0.0003343300000000, 0.0000820400000000, 0.0002280600000000 ] - [ -0.0003331900000000, -0.0000639300000000, 0.0002418600000000 ] - [ 0.0003654100000000, -0.0001494400000000, 0.0001705200000000 ] - [ 0.0002011800000000, 0.0001465500000000, 0.0003912100000000 ] - [ 0.0003842600000000, -0.0001744400000000, 0.0003199200000000 ] - [ 0.0002142900000000, 0.0001452100000000, 0.0000271400000000 ] - [ 0.0015243100000000, 0.0024604700000000, 0.0008934600000000 ] - [ 0.0004407800000000, -0.0003507200000000, -0.0001358000000000 ] - [ 0.0003030100000000, 0.0001134400000000, -0.0001698100000000 ] - [ 0.0003396100000000, -0.0000959400000000, -0.0002747200000000 ] - [ -0.0004217100000000, 0.0016182700000000, -0.0010359400000000 ] - [ -0.0003242800000000, -0.0003470500000000, -0.0003903300000000 ] - [ -0.0003970400000000, 0.0001640600000000, -0.0005109700000000 ] - [ -0.0003326900000000, -0.0001548200000000, -0.0001651500000000 ] - [ 0.0004652700000000, 0.0001659600000000, 0.0000844100000000 ] - [ 0.0003014600000000, -0.0001338300000000, 0.0003032000000000 ] - [ 0.0004522100000000, 0.0001618200000000, 0.0004459100000000 ] - [ 0.0002825700000000, -0.0001585000000000, 0.0001539200000000 ] - [ -0.0002343200000000, 0.0001923900000000, 0.0001711600000000 ] - [ -0.0003486400000000, -0.0002099300000000, 0.0002523800000000 ] - [ -0.0003327500000000, 0.0000663100000000, 0.0002463000000000 ] - [ -0.0003337500000000, -0.0000802000000000, 0.0002321300000000 ] - [ -0.0002442100000000, 0.0015970300000000, 0.0005043200000000 ] - [ -0.0003423500000000, -0.0003317500000000, -0.0000829500000000 ] - [ -0.0002691400000000, 0.0001777700000000, 0.0000378200000000 ] - [ -0.0003341900000000, -0.0001386100000000, -0.0003089800000000 ] - [ 0.0002254300000000, -0.0003676200000000, -0.0003389500000000 ] - [ -0.0007836500000000, 0.0023777800000000, -0.0013166100000000 ] - [ 0.0003270400000000, -0.0001119600000000, -0.0001988300000000 ] - [ 0.0003635100000000, 0.0000971900000000, -0.0003032000000000 ] - [ -0.0004462300000000, 0.0005742400000000, 0.0002037000000000 ] - [ -0.0004468000000000, -0.0004117700000000, 0.0002027000000000 ] - [ -0.0004477700000000, 0.0010714200000000, 0.0002034300000000 ] - [ -0.0004469000000000, -0.0005563000000000, 0.0002032800000000 ] - [ 0.0015586800000000, -0.0017017600000000, 0.0003221300000000 ] - [ -0.0006567100000000, -0.0017054700000000, 0.0000814100000000 ] - [ 0.0004972400000000, -0.0000645800000000, 0.0001643400000000 ] - [ 0.0003962500000000, -0.0000654700000000, 0.0002429800000000 ] - [ 0.0001606500000000, -0.0003354800000000, 0.0001832900000000 ] - [ 0.0007298600000000, -0.0003351000000000, -0.0005887800000000 ] - [ 0.0002316000000000, -0.0000422000000000, -0.0004543900000000 ] - [ 0.0006602300000000, -0.0000440200000000, 0.0000480200000000 ] - [ -0.0004012900000000, 0.0043629900000000, -0.0002407500000000 ] - [ -0.0004461200000000, -0.0010642900000000, -0.0002034200000000 ] - [ -0.0004462200000000, 0.0005091400000000, -0.0002024000000000 ] - [ -0.0004465600000000, -0.0003641600000000, -0.0002027300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003804400000000, 0.0002040500000000, -0.0013822100000000 ] - [ -0.0000473100000000, -0.0002466900000000, -0.0000342100000000 ] - [ 0.0001031200000000, -0.0002695900000000, 0.0004551600000000 ] - [ 0.0000110200000000, -0.0001753800000000, 0.0002120800000000 ] - [ -0.0000521300000000, 0.0003912000000000, 0.0001998700000000 ] - [ 0.0000190000000000, 0.0000905000000000, 0.0000858300000000 ] - [ -0.0001338100000000, 0.0000027200000000, 0.0002344000000000 ] - [ -0.0000597300000000, 0.0002915700000000, 0.0001817000000000 ] - [ 0.0000411900000000, 0.0000154100000000, -0.0002092300000000 ] - [ -0.0011110700000000, -0.0031858400000000, 0.0004795100000000 ] - [ 0.0000520000000000, -0.0002162800000000, -0.0000276600000000 ] - [ 0.0001983600000000, 0.0000487000000000, 0.0003607400000000 ] - [ -0.0007869100000000, 0.0006932200000000, 0.0000496400000000 ] - [ -0.0000123700000000, 0.0000625900000000, -0.0001899900000000 ] - [ 0.0000336200000000, -0.0000359700000000, 0.0001401100000000 ] - [ -0.0000279200000000, 0.0002368500000000, -0.0000414100000000 ] - [ -0.0011110700000000, 0.0031858400000000, 0.0004795100000000 ] - [ 0.0000411900000000, -0.0000154100000000, -0.0002092300000000 ] - [ 0.0001983600000000, -0.0000487000000000, 0.0003607400000000 ] - [ 0.0000520000000000, 0.0002162800000000, -0.0000276600000000 ] - [ -0.0007869100000000, -0.0006932200000000, 0.0000496400000000 ] - [ -0.0000123700000000, -0.0000625900000000, -0.0001899900000000 ] - [ 0.0000336200000000, 0.0000359700000000, 0.0001401100000000 ] - [ -0.0000279200000000, -0.0002368500000000, -0.0000414100000000 ] - [ 0.0003804400000000, -0.0002040500000000, -0.0013822100000000 ] - [ -0.0000473100000000, 0.0002466900000000, -0.0000342100000000 ] - [ 0.0001031200000000, 0.0002695900000000, 0.0004551600000000 ] - [ 0.0000110200000000, 0.0001753800000000, 0.0002120800000000 ] - [ 0.0000190000000000, -0.0000905000000000, 0.0000858300000000 ] - [ -0.0000521300000000, -0.0003912000000000, 0.0001998700000000 ] - [ -0.0000597300000000, -0.0002915700000000, 0.0001817000000000 ] - [ -0.0001338100000000, -0.0000027200000000, 0.0002344000000000 ] - [ 0.0165552200000000, 0.0000000000000000, -0.0259760000000000 ] - [ -0.0002167900000000, 0.0000000000000000, -0.0000787900000000 ] - [ -0.0004527600000000, 0.0000000000000000, 0.0005152300000000 ] - [ -0.0003192500000000, 0.0000000000000000, 0.0001439700000000 ] - [ 0.0004209700000000, 0.0001609200000000, 0.0001492700000000 ] - [ 0.0004209700000000, -0.0001609200000000, 0.0001492700000000 ] - [ -0.0000203900000000, -0.0003488600000000, 0.0001505600000000 ] - [ -0.0000203900000000, 0.0003488600000000, 0.0001505600000000 ] - [ 0.0002348300000000, 0.0001815900000000, -0.0002811300000000 ] - [ 0.0002348300000000, -0.0001815900000000, -0.0002811300000000 ] - [ 0.0002856500000000, -0.0000438000000000, 0.0000645600000000 ] - [ 0.0002856500000000, 0.0000438000000000, 0.0000645600000000 ] - [ -0.0006168400000000, 0.0000000000000000, -0.0003681300000000 ] - [ -0.0003561600000000, 0.0000000000000000, -0.0001257400000000 ] - [ -0.0002589500000000, 0.0000000000000000, 0.0003365600000000 ] - [ -0.0002935300000000, 0.0000000000000000, -0.0000018900000000 ] - [ 0.0003525700000000, -0.0002270300000000, -0.0001904100000000 ] - [ 0.0003525700000000, 0.0002270300000000, -0.0001904100000000 ] - [ 0.0000572700000000, 0.0001219900000000, 0.0006672700000000 ] - [ 0.0000572700000000, -0.0001219900000000, 0.0006672700000000 ] - [ -0.0001297300000000, 0.0000000000000000, -0.0000547900000000 ] - [ -0.0000748700000000, 0.0000000000000000, 0.0002190600000000 ] - [ -0.0002305500000000, 0.0000000000000000, 0.0006930800000000 ] - [ -0.0000729500000000, 0.0000000000000000, 0.0004014200000000 ] - [ -0.0000952800000000, 0.0000000000000000, 0.0010343600000000 ] - [ -0.0000689100000000, 0.0000000000000000, -0.0002917200000000 ] - [ 0.0006026100000000, 0.0000000000000000, 0.0009822000000000 ] - [ -0.0000425100000000, 0.0000000000000000, -0.0002796700000000 ] - [ 0.0000684900000000, 0.0000101300000000, -0.0007265400000000 ] - [ 0.0000684900000000, -0.0000101300000000, -0.0007265400000000 ] - [ 0.0000325800000000, 0.0000075600000000, -0.0000493500000000 ] - [ 0.0000325800000000, -0.0000075600000000, -0.0000493500000000 ] - [ -0.0043007300000000, 0.0000000000000000, 0.0007218800000000 ] - [ 0.0004591700000000, 0.0000000000000000, -0.0000758400000000 ] - [ 0.0006299600000000, 0.0000000000000000, 0.0001816400000000 ] - [ 0.0004531800000000, 0.0000000000000000, 0.0000059900000000 ] - [ -0.0005976400000000, -0.0000345300000000, -0.0001992900000000 ] - [ -0.0005976400000000, 0.0000345300000000, -0.0001992900000000 ] - [ -0.0004704000000000, 0.0000781300000000, 0.0000865100000000 ] - [ -0.0004704000000000, -0.0000781300000000, 0.0000865100000000 ] - [ -0.0001792100000000, -0.0003246200000000, -0.0005396500000000 ] - [ -0.0001792100000000, 0.0003246200000000, -0.0005396500000000 ] - [ -0.0004932000000000, 0.0000007700000000, 0.0002442700000000 ] - [ -0.0004932000000000, -0.0000007700000000, 0.0002442700000000 ] - [ 0.0018059500000000, 0.0000000000000000, 0.0011508800000000 ] - [ 0.0004826400000000, 0.0000000000000000, 0.0000217200000000 ] - [ -0.0003060700000000, 0.0000000000000000, 0.0006387500000000 ] - [ 0.0004625500000000, 0.0000000000000000, 0.0000682500000000 ] - [ -0.0001107100000000, 0.0002865400000000, 0.0007247800000000 ] - [ -0.0002749200000000, -0.0000081600000000, 0.0003551500000000 ] - [ -0.0003270500000000, -0.0000287900000000, -0.0000159700000000 ] - [ -0.0003337500000000, -0.0000044400000000, 0.0001295700000000 ] - [ 0.0003468500000000, -0.0000868600000000, 0.0001923600000000 ] - [ 0.0005265200000000, 0.0003841300000000, -0.0001671300000000 ] - [ 0.0003382800000000, 0.0000451700000000, 0.0002477900000000 ] - [ 0.0001672800000000, -0.0001819000000000, 0.0003144800000000 ] - [ 0.0013809900000000, 0.0014381800000000, 0.0019582000000000 ] - [ 0.0003172900000000, 0.0000286800000000, -0.0000884400000000 ] - [ 0.0004029000000000, 0.0001484600000000, -0.0006372200000000 ] - [ 0.0003394100000000, -0.0000325000000000, -0.0003788000000000 ] - [ -0.0003791000000000, -0.0000983200000000, 0.0009082900000000 ] - [ -0.0003898900000000, -0.0001697700000000, -0.0001836700000000 ] - [ -0.0004355200000000, -0.0002941900000000, -0.0007806400000000 ] - [ -0.0003363100000000, 0.0000631300000000, -0.0003227000000000 ] - [ 0.0005265200000000, -0.0003841300000000, -0.0001671300000000 ] - [ 0.0003468500000000, 0.0000868600000000, 0.0001923600000000 ] - [ 0.0001672800000000, 0.0001819000000000, 0.0003144800000000 ] - [ 0.0003382800000000, -0.0000451700000000, 0.0002477900000000 ] - [ -0.0001107100000000, -0.0002865400000000, 0.0007247800000000 ] - [ -0.0002749200000000, 0.0000081600000000, 0.0003551500000000 ] - [ -0.0003270500000000, 0.0000287900000000, -0.0000159700000000 ] - [ -0.0003337500000000, 0.0000044400000000, 0.0001295700000000 ] - [ -0.0003791000000000, 0.0000983200000000, 0.0009082900000000 ] - [ -0.0003898900000000, 0.0001697700000000, -0.0001836700000000 ] - [ -0.0004355200000000, 0.0002941900000000, -0.0007806400000000 ] - [ -0.0003363100000000, -0.0000631300000000, -0.0003227000000000 ] - [ 0.0003172900000000, -0.0000286800000000, -0.0000884400000000 ] - [ 0.0013809900000000, -0.0014381800000000, 0.0019582000000000 ] - [ 0.0003394100000000, 0.0000325000000000, -0.0003788000000000 ] - [ 0.0004029000000000, -0.0001484600000000, -0.0006372200000000 ] - [ -0.0011603700000000, 0.0000000000000000, -0.0003575600000000 ] - [ -0.0004421400000000, 0.0000000000000000, 0.0002150200000000 ] - [ 0.0008723200000000, 0.0000000000000000, -0.0002279300000000 ] - [ -0.0003859800000000, 0.0000000000000000, 0.0001743200000000 ] - [ 0.0003057700000000, -0.0007414600000000, 0.0020437800000000 ] - [ 0.0003057700000000, 0.0007414600000000, 0.0020437800000000 ] - [ 0.0003779500000000, 0.0002067700000000, -0.0004783000000000 ] - [ 0.0003779500000000, -0.0002067700000000, -0.0004783000000000 ] - [ 0.0009672700000000, 0.0007896300000000, 0.0001302800000000 ] - [ 0.0009672700000000, -0.0007896300000000, 0.0001302800000000 ] - [ 0.0003614900000000, -0.0003432600000000, -0.0005777200000000 ] - [ 0.0003614900000000, 0.0003432600000000, -0.0005777200000000 ] - [ -0.0141071300000000, 0.0000000000000000, 0.0159879200000000 ] - [ -0.0004542800000000, 0.0000000000000000, 0.0000068800000000 ] - [ -0.0005529700000000, 0.0000000000000000, -0.0018012900000000 ] - [ -0.0004723500000000, 0.0000000000000000, -0.0003888400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003981300000000, -0.0005576000000000, 0.0016026400000000 ] - [ 0.0000181500000000, -0.0000987800000000, 0.0002533700000000 ] - [ -0.0001332600000000, -0.0000754900000000, -0.0002379900000000 ] - [ -0.0000407100000000, -0.0001708300000000, 0.0000059400000000 ] - [ 0.0000808700000000, -0.0000455200000000, 0.0000176500000000 ] - [ 0.0000103500000000, 0.0002555000000000, 0.0001324100000000 ] - [ 0.0001634400000000, 0.0003437700000000, -0.0000156000000000 ] - [ 0.0000893300000000, 0.0000539500000000, 0.0000369100000000 ] - [ -0.0000116000000000, -0.0003618900000000, -0.0000092700000000 ] - [ 0.0011319700000000, 0.0028221500000000, -0.0006937300000000 ] - [ -0.0000226000000000, -0.0001290900000000, -0.0001904900000000 ] - [ -0.0001699600000000, -0.0003959000000000, -0.0005812900000000 ] - [ 0.0007594600000000, -0.0003493600000000, -0.0002656600000000 ] - [ -0.0000171800000000, 0.0002834800000000, -0.0000273200000000 ] - [ -0.0000628200000000, 0.0003818600000000, -0.0003590400000000 ] - [ -0.0000015300000000, 0.0001089200000000, -0.0001771200000000 ] - [ 0.0011319700000000, -0.0028221500000000, -0.0006937300000000 ] - [ -0.0000116000000000, 0.0003618900000000, -0.0000092700000000 ] - [ -0.0001699600000000, 0.0003959000000000, -0.0005812900000000 ] - [ -0.0000226000000000, 0.0001290900000000, -0.0001904900000000 ] - [ 0.0007594600000000, 0.0003493600000000, -0.0002656600000000 ] - [ -0.0000171800000000, -0.0002834800000000, -0.0000273200000000 ] - [ -0.0000628200000000, -0.0003818600000000, -0.0003590400000000 ] - [ -0.0000015300000000, -0.0001089200000000, -0.0001771200000000 ] - [ -0.0003981300000000, 0.0005576000000000, 0.0016026400000000 ] - [ 0.0000181500000000, 0.0000987800000000, 0.0002533700000000 ] - [ -0.0001332600000000, 0.0000754900000000, -0.0002379900000000 ] - [ -0.0000407100000000, 0.0001708300000000, 0.0000059400000000 ] - [ 0.0000103500000000, -0.0002555000000000, 0.0001324100000000 ] - [ 0.0000808700000000, 0.0000455200000000, 0.0000176500000000 ] - [ 0.0000893300000000, -0.0000539500000000, 0.0000369100000000 ] - [ 0.0001634400000000, -0.0003437700000000, -0.0000156000000000 ] - [ -0.0166683100000000, 0.0000000000000000, 0.0259661600000000 ] - [ -0.0003867100000000, 0.0000000000000000, 0.0001879500000000 ] - [ -0.0001499200000000, 0.0000000000000000, -0.0004079100000000 ] - [ -0.0002841000000000, 0.0000000000000000, -0.0000356400000000 ] - [ 0.0001821600000000, -0.0001620100000000, -0.0000427600000000 ] - [ 0.0001821600000000, 0.0001620100000000, -0.0000427600000000 ] - [ 0.0006274100000000, 0.0003509200000000, -0.0000413200000000 ] - [ 0.0006274100000000, -0.0003509200000000, -0.0000413200000000 ] - [ 0.0003692200000000, -0.0001819700000000, 0.0001718700000000 ] - [ 0.0003692200000000, 0.0001819700000000, 0.0001718700000000 ] - [ 0.0003175300000000, 0.0000440300000000, -0.0001731300000000 ] - [ 0.0003175300000000, -0.0000440300000000, -0.0001731300000000 ] - [ 0.0000144100000000, 0.0000000000000000, 0.0002615100000000 ] - [ -0.0002476400000000, 0.0000000000000000, 0.0000177900000000 ] - [ -0.0003457600000000, 0.0000000000000000, -0.0004452900000000 ] - [ -0.0003105300000000, 0.0000000000000000, -0.0001070100000000 ] - [ -0.0002278400000000, 0.0002278800000000, 0.0008021600000000 ] - [ -0.0002278400000000, -0.0002278800000000, 0.0008021600000000 ] - [ 0.0000689000000000, -0.0001220000000000, -0.0000602000000000 ] - [ 0.0000689000000000, 0.0001220000000000, -0.0000602000000000 ] - [ -0.0000010900000000, 0.0000000000000000, 0.0006593800000000 ] - [ -0.0000512800000000, 0.0000000000000000, 0.0003889700000000 ] - [ 0.0001056900000000, 0.0000000000000000, -0.0000858700000000 ] - [ -0.0000530400000000, 0.0000000000000000, 0.0002066200000000 ] - [ -0.0000336700000000, 0.0000000000000000, -0.0016499100000000 ] - [ -0.0000571200000000, 0.0000000000000000, -0.0003166800000000 ] - [ -0.0007334600000000, 0.0000000000000000, -0.0015982200000000 ] - [ -0.0000835300000000, 0.0000000000000000, -0.0003277500000000 ] - [ 0.0000563200000000, -0.0000109700000000, 0.0001214100000000 ] - [ 0.0000563200000000, 0.0000109700000000, 0.0001214100000000 ] - [ 0.0000936400000000, -0.0000074200000000, -0.0005594100000000 ] - [ 0.0000936400000000, 0.0000074200000000, -0.0005594100000000 ] - [ 0.0052093300000000, 0.0000000000000000, -0.0007917900000000 ] - [ 0.0004752900000000, 0.0000000000000000, -0.0000058000000000 ] - [ 0.0003027200000000, 0.0000000000000000, -0.0002640500000000 ] - [ 0.0004809700000000, 0.0000000000000000, -0.0000876000000000 ] - [ -0.0003363700000000, 0.0000345100000000, 0.0001183400000000 ] - [ -0.0003363700000000, -0.0000345100000000, 0.0001183400000000 ] - [ -0.0004646900000000, -0.0000781300000000, -0.0001689400000000 ] - [ -0.0004646900000000, 0.0000781300000000, -0.0001689400000000 ] - [ -0.0007539200000000, 0.0003211800000000, 0.0006240000000000 ] - [ -0.0007539200000000, -0.0003211800000000, 0.0006240000000000 ] - [ -0.0004407300000000, -0.0000004600000000, -0.0001632000000000 ] - [ -0.0004407300000000, 0.0000004600000000, -0.0001632000000000 ] - [ -0.0008623300000000, 0.0000000000000000, -0.0010608400000000 ] - [ 0.0004517600000000, 0.0000000000000000, 0.0000602500000000 ] - [ 0.0012465900000000, 0.0000000000000000, -0.0005588100000000 ] - [ 0.0004722000000000, 0.0000000000000000, 0.0000142600000000 ] - [ -0.0005561200000000, -0.0002699600000000, -0.0002506700000000 ] - [ -0.0003919300000000, 0.0000244600000000, 0.0001186000000000 ] - [ -0.0003396100000000, 0.0000453600000000, 0.0004906300000000 ] - [ -0.0003329900000000, 0.0000204400000000, 0.0003447900000000 ] - [ 0.0003201500000000, 0.0000707500000000, 0.0002821200000000 ] - [ 0.0001400400000000, -0.0003996300000000, 0.0006412700000000 ] - [ 0.0003287300000000, -0.0000614500000000, 0.0002258800000000 ] - [ 0.0005008000000000, 0.0001668200000000, 0.0001578500000000 ] - [ -0.0006815100000000, -0.0013838500000000, -0.0024241600000000 ] - [ 0.0003498700000000, -0.0000135000000000, -0.0003852100000000 ] - [ 0.0002631900000000, -0.0001332800000000, 0.0001653700000000 ] - [ 0.0003272700000000, 0.0000490300000000, -0.0000943500000000 ] - [ -0.0002900300000000, 0.0001515700000000, -0.0014651200000000 ] - [ -0.0002769500000000, 0.0001542800000000, -0.0002911500000000 ] - [ -0.0002315900000000, 0.0002779100000000, 0.0003085000000000 ] - [ -0.0003309200000000, -0.0000793100000000, -0.0001502600000000 ] - [ 0.0001400400000000, 0.0003996300000000, 0.0006412700000000 ] - [ 0.0003201500000000, -0.0000707500000000, 0.0002821200000000 ] - [ 0.0005008000000000, -0.0001668200000000, 0.0001578500000000 ] - [ 0.0003287300000000, 0.0000614500000000, 0.0002258800000000 ] - [ -0.0005561200000000, 0.0002699600000000, -0.0002506700000000 ] - [ -0.0003919300000000, -0.0000244600000000, 0.0001186000000000 ] - [ -0.0003396100000000, -0.0000453600000000, 0.0004906300000000 ] - [ -0.0003329900000000, -0.0000204400000000, 0.0003447900000000 ] - [ -0.0002900300000000, -0.0001515700000000, -0.0014651200000000 ] - [ -0.0002769500000000, -0.0001542800000000, -0.0002911500000000 ] - [ -0.0002315900000000, -0.0002779100000000, 0.0003085000000000 ] - [ -0.0003309200000000, 0.0000793100000000, -0.0001502600000000 ] - [ 0.0003498700000000, 0.0000135000000000, -0.0003852100000000 ] - [ -0.0006815100000000, 0.0013838500000000, -0.0024241600000000 ] - [ 0.0003272700000000, -0.0000490300000000, -0.0000943500000000 ] - [ 0.0002631900000000, 0.0001332800000000, 0.0001653700000000 ] - [ 0.0002692400000000, 0.0000000000000000, 0.0007693000000000 ] - [ -0.0004503600000000, 0.0000000000000000, 0.0001922800000000 ] - [ -0.0017725800000000, 0.0000000000000000, 0.0006316000000000 ] - [ -0.0005070300000000, 0.0000000000000000, 0.0002314000000000 ] - [ 0.0005844600000000, 0.0007488200000000, -0.0016376300000000 ] - [ 0.0005844600000000, -0.0007488200000000, -0.0016376300000000 ] - [ 0.0005154900000000, -0.0002091400000000, 0.0008874600000000 ] - [ 0.0005154900000000, 0.0002091400000000, 0.0008874600000000 ] - [ -0.0000768700000000, -0.0007914400000000, -0.0005404600000000 ] - [ -0.0000768700000000, 0.0007914400000000, -0.0005404600000000 ] - [ 0.0005330000000000, 0.0003435000000000, 0.0001746600000000 ] - [ 0.0005330000000000, -0.0003435000000000, 0.0001746600000000 ] - [ 0.0126848300000000, 0.0000000000000000, -0.0161737700000000 ] - [ -0.0004390400000000, 0.0000000000000000, -0.0004131100000000 ] - [ -0.0003388400000000, 0.0000000000000000, 0.0014030600000000 ] - [ -0.0004204900000000, 0.0000000000000000, -0.0000171200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010380700000000, 0.0015579100000000, -0.0015735900000000 ] - [ -0.0000635500000000, -0.0002380000000000, 0.0001018500000000 ] - [ -0.0001240300000000, -0.0001689200000000, 0.0000986600000000 ] - [ -0.0000570000000000, -0.0001852900000000, 0.0001121000000000 ] - [ 0.0000590300000000, 0.0001604800000000, 0.0001043600000000 ] - [ 0.0000329200000000, 0.0001829700000000, 0.0001069100000000 ] - [ 0.0004163200000000, 0.0002900200000000, 0.0001237200000000 ] - [ 0.0000659600000000, 0.0001585800000000, 0.0001095900000000 ] - [ -0.0002462600000000, -0.0002574700000000, -0.0001527700000000 ] - [ -0.0000448700000000, -0.0001095600000000, -0.0001048300000000 ] - [ -0.0002596900000000, -0.0000571200000000, -0.0004318400000000 ] - [ -0.0000120000000000, -0.0001853800000000, -0.0001218400000000 ] - [ 0.0000649900000000, 0.0001559700000000, -0.0001221900000000 ] - [ 0.0004310400000000, 0.0001568300000000, -0.0002276000000000 ] - [ -0.0000012000000000, 0.0001595500000000, -0.0001038100000000 ] - [ 0.0000141600000000, 0.0001838700000000, -0.0001034500000000 ] - [ -0.0002462600000000, 0.0002574700000000, -0.0001527700000000 ] - [ -0.0000448700000000, 0.0001095600000000, -0.0001048300000000 ] - [ -0.0002596900000000, 0.0000571200000000, -0.0004318400000000 ] - [ -0.0000120000000000, 0.0001853800000000, -0.0001218400000000 ] - [ 0.0004310400000000, -0.0001568300000000, -0.0002276000000000 ] - [ 0.0000649900000000, -0.0001559700000000, -0.0001221900000000 ] - [ 0.0000141600000000, -0.0001838700000000, -0.0001034500000000 ] - [ -0.0000012000000000, -0.0001595500000000, -0.0001038100000000 ] - [ -0.0000635500000000, 0.0002380000000000, 0.0001018500000000 ] - [ -0.0010380700000000, -0.0015579100000000, -0.0015735900000000 ] - [ -0.0000570000000000, 0.0001852900000000, 0.0001121000000000 ] - [ -0.0001240300000000, 0.0001689200000000, 0.0000986600000000 ] - [ 0.0000590300000000, -0.0001604800000000, 0.0001043600000000 ] - [ 0.0000329200000000, -0.0001829700000000, 0.0001069100000000 ] - [ 0.0004163200000000, -0.0002900200000000, 0.0001237200000000 ] - [ 0.0000659600000000, -0.0001585800000000, 0.0001095900000000 ] - [ -0.0005608800000000, -0.0002291400000000, 0.0003462600000000 ] - [ -0.0005608800000000, 0.0002291400000000, 0.0003462600000000 ] - [ -0.0003479600000000, -0.0000290000000000, 0.0000484100000000 ] - [ -0.0003479600000000, 0.0000290000000000, 0.0000484100000000 ] - [ 0.0003982300000000, 0.0000000000000000, 0.0002229400000000 ] - [ 0.0003070000000000, 0.0000000000000000, 0.0000644400000000 ] - [ 0.0013851000000000, 0.0000000000000000, 0.0001181800000000 ] - [ 0.0003387500000000, 0.0000000000000000, 0.0000665300000000 ] - [ -0.0005680000000000, 0.0000000000000000, -0.0000872700000000 ] - [ 0.0002951200000000, 0.0000000000000000, -0.0000605200000000 ] - [ 0.0000533800000000, 0.0000000000000000, 0.0006121800000000 ] - [ 0.0002777100000000, 0.0000000000000000, -0.0000342600000000 ] - [ 0.0000386700000000, 0.0002143300000000, -0.0000597400000000 ] - [ 0.0000386700000000, -0.0002143300000000, -0.0000597400000000 ] - [ -0.0002679000000000, 0.0000013900000000, -0.0000245000000000 ] - [ -0.0002679000000000, -0.0000013900000000, -0.0000245000000000 ] - [ -0.0226100600000000, 0.0000000000000000, -0.0046774500000000 ] - [ 0.0000190200000000, 0.0000000000000000, 0.0003168900000000 ] - [ 0.0000371200000000, 0.0000000000000000, 0.0003377600000000 ] - [ 0.0000512000000000, 0.0000000000000000, 0.0003033300000000 ] - [ 0.0000357000000000, -0.0000274100000000, 0.0002981400000000 ] - [ 0.0000357000000000, 0.0000274100000000, 0.0002981400000000 ] - [ 0.0000355900000000, 0.0000391300000000, 0.0003010000000000 ] - [ 0.0000355900000000, -0.0000391300000000, 0.0003010000000000 ] - [ -0.0000735300000000, -0.0000342200000000, -0.0003683100000000 ] - [ -0.0000735300000000, 0.0000342200000000, -0.0003683100000000 ] - [ -0.0004464000000000, -0.0000357800000000, -0.0003940300000000 ] - [ -0.0004464000000000, 0.0000357800000000, -0.0003940300000000 ] - [ 0.0006116000000000, 0.0000000000000000, -0.0005607900000000 ] - [ 0.0000897800000000, 0.0000000000000000, -0.0003087500000000 ] - [ 0.0001307700000000, 0.0000000000000000, -0.0002838700000000 ] - [ 0.0000863400000000, 0.0000000000000000, -0.0003012600000000 ] - [ 0.0004523600000000, 0.0000414200000000, -0.0001070600000000 ] - [ 0.0004523600000000, -0.0000414200000000, -0.0001070600000000 ] - [ 0.0003010900000000, 0.0002399000000000, 0.0002079400000000 ] - [ 0.0003010900000000, -0.0002399000000000, 0.0002079400000000 ] - [ 0.0028769500000000, 0.0000000000000000, -0.0000498400000000 ] - [ -0.0004285700000000, 0.0000000000000000, -0.0000382500000000 ] - [ -0.0003929700000000, 0.0000000000000000, 0.0000153100000000 ] - [ -0.0004484100000000, 0.0000000000000000, -0.0000311900000000 ] - [ 0.0040581600000000, 0.0000000000000000, 0.0053374700000000 ] - [ -0.0005088400000000, 0.0000000000000000, 0.0000607000000000 ] - [ -0.0005679100000000, 0.0000000000000000, 0.0000190800000000 ] - [ -0.0004917400000000, 0.0000000000000000, 0.0000378300000000 ] - [ 0.0004971200000000, -0.0000531200000000, 0.0000968900000000 ] - [ 0.0004971200000000, 0.0000531200000000, 0.0000968900000000 ] - [ 0.0008446400000000, -0.0002712600000000, -0.0001300200000000 ] - [ 0.0008446400000000, 0.0002712600000000, -0.0001300200000000 ] - [ -0.0003685500000000, -0.0000290100000000, 0.0002745900000000 ] - [ -0.0005534500000000, 0.0001914000000000, 0.0005574300000000 ] - [ -0.0003680700000000, -0.0000213800000000, 0.0002094300000000 ] - [ -0.0004252000000000, 0.0000508000000000, 0.0001123300000000 ] - [ 0.0003470300000000, -0.0000239000000000, 0.0002368000000000 ] - [ 0.0003319900000000, -0.0000170700000000, 0.0002477000000000 ] - [ 0.0035365700000000, -0.0025541000000000, 0.0015215700000000 ] - [ 0.0003787900000000, -0.0000995400000000, 0.0002323200000000 ] - [ 0.0000438200000000, 0.0003596200000000, -0.0005220200000000 ] - [ 0.0003085700000000, -0.0000422200000000, -0.0002534300000000 ] - [ 0.0002422600000000, 0.0000530400000000, -0.0001026500000000 ] - [ 0.0003169800000000, -0.0000276400000000, -0.0002008200000000 ] - [ 0.0028814000000000, -0.0022055300000000, -0.0000630500000000 ] - [ -0.0002858600000000, -0.0001376200000000, -0.0002314300000000 ] - [ -0.0003004100000000, 0.0000169900000000, -0.0002627300000000 ] - [ -0.0003126100000000, -0.0000199400000000, -0.0002347700000000 ] - [ 0.0003470300000000, 0.0000239000000000, 0.0002368000000000 ] - [ 0.0003319900000000, 0.0000170700000000, 0.0002477000000000 ] - [ 0.0035365700000000, 0.0025541000000000, 0.0015215700000000 ] - [ 0.0003787900000000, 0.0000995400000000, 0.0002323200000000 ] - [ -0.0005534500000000, -0.0001914000000000, 0.0005574300000000 ] - [ -0.0003685500000000, 0.0000290100000000, 0.0002745900000000 ] - [ -0.0004252000000000, -0.0000508000000000, 0.0001123300000000 ] - [ -0.0003680700000000, 0.0000213800000000, 0.0002094300000000 ] - [ -0.0002858600000000, 0.0001376200000000, -0.0002314300000000 ] - [ 0.0028814000000000, 0.0022055300000000, -0.0000630500000000 ] - [ -0.0003126100000000, 0.0000199400000000, -0.0002347700000000 ] - [ -0.0003004100000000, -0.0000169900000000, -0.0002627300000000 ] - [ 0.0000438200000000, -0.0003596200000000, -0.0005220200000000 ] - [ 0.0003085700000000, 0.0000422200000000, -0.0002534300000000 ] - [ 0.0002422600000000, -0.0000530400000000, -0.0001026500000000 ] - [ 0.0003169800000000, 0.0000276400000000, -0.0002008200000000 ] - [ -0.0005593500000000, 0.0000376900000000, 0.0001599300000000 ] - [ -0.0005593500000000, -0.0000376900000000, 0.0001599300000000 ] - [ -0.0011760900000000, -0.0000765300000000, 0.0001704200000000 ] - [ -0.0011760900000000, 0.0000765300000000, 0.0001704200000000 ] - [ 0.0061770000000000, 0.0000000000000000, 0.0003907400000000 ] - [ 0.0005385400000000, 0.0000000000000000, 0.0001968300000000 ] - [ 0.0011508500000000, 0.0000000000000000, 0.0001107900000000 ] - [ 0.0005215400000000, 0.0000000000000000, 0.0002133400000000 ] - [ -0.0021469000000000, 0.0000000000000000, -0.0006864300000000 ] - [ 0.0003274200000000, 0.0000000000000000, -0.0001899100000000 ] - [ 0.0002502200000000, 0.0000000000000000, -0.0003144700000000 ] - [ 0.0004074800000000, 0.0000000000000000, -0.0002121000000000 ] - [ 0.0001348600000000, -0.0001827200000000, 0.0000277400000000 ] - [ 0.0001348600000000, 0.0001827200000000, 0.0000277400000000 ] - [ -0.0000318200000000, 0.0001340700000000, -0.0002036200000000 ] - [ -0.0000318200000000, -0.0001340700000000, -0.0002036200000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010245100000000, -0.0018855900000000, 0.0017822100000000 ] - [ 0.0000344800000000, -0.0001098500000000, 0.0001176600000000 ] - [ 0.0000948200000000, -0.0001768600000000, 0.0001187400000000 ] - [ 0.0000277500000000, -0.0001603000000000, 0.0001056000000000 ] - [ -0.0000290000000000, 0.0001853000000000, 0.0001137900000000 ] - [ -0.0000034100000000, 0.0001627400000000, 0.0001113300000000 ] - [ -0.0003873200000000, 0.0000540100000000, 0.0000940500000000 ] - [ -0.0000366000000000, 0.0001880500000000, 0.0001089000000000 ] - [ 0.0002680500000000, -0.0001026100000000, -0.0000719900000000 ] - [ 0.0000739100000000, -0.0002347800000000, -0.0001135000000000 ] - [ 0.0002883600000000, -0.0002890300000000, 0.0002139300000000 ] - [ 0.0000413100000000, -0.0001606000000000, -0.0000966400000000 ] - [ -0.0000944900000000, 0.0001889300000000, -0.0000955300000000 ] - [ -0.0004602200000000, 0.0001906600000000, 0.0000097100000000 ] - [ -0.0000280300000000, 0.0001863000000000, -0.0001150300000000 ] - [ -0.0000433800000000, 0.0001620900000000, -0.0001155600000000 ] - [ 0.0002680500000000, 0.0001026100000000, -0.0000719900000000 ] - [ 0.0000739100000000, 0.0002347800000000, -0.0001135000000000 ] - [ 0.0002883600000000, 0.0002890300000000, 0.0002139300000000 ] - [ 0.0000413100000000, 0.0001606000000000, -0.0000966400000000 ] - [ -0.0004602200000000, -0.0001906600000000, 0.0000097100000000 ] - [ -0.0000944900000000, -0.0001889300000000, -0.0000955300000000 ] - [ -0.0000433800000000, -0.0001620900000000, -0.0001155600000000 ] - [ -0.0000280300000000, -0.0001863000000000, -0.0001150300000000 ] - [ 0.0000344800000000, 0.0001098500000000, 0.0001176600000000 ] - [ 0.0010245100000000, 0.0018855900000000, 0.0017822100000000 ] - [ 0.0000277500000000, 0.0001603000000000, 0.0001056000000000 ] - [ 0.0000948200000000, 0.0001768600000000, 0.0001187400000000 ] - [ -0.0000290000000000, -0.0001853000000000, 0.0001137900000000 ] - [ -0.0000034100000000, -0.0001627400000000, 0.0001113300000000 ] - [ -0.0003873200000000, -0.0000540100000000, 0.0000940500000000 ] - [ -0.0000366000000000, -0.0001880500000000, 0.0001089000000000 ] - [ -0.0000465200000000, 0.0002295400000000, -0.0002345300000000 ] - [ -0.0000465200000000, -0.0002295400000000, -0.0002345300000000 ] - [ -0.0002562700000000, 0.0000290000000000, 0.0000597900000000 ] - [ -0.0002562700000000, -0.0000290000000000, 0.0000597900000000 ] - [ 0.0002055300000000, 0.0000000000000000, -0.0001136800000000 ] - [ 0.0002972900000000, 0.0000000000000000, 0.0000443400000000 ] - [ -0.0007804500000000, 0.0000000000000000, -0.0000109900000000 ] - [ 0.0002656800000000, 0.0000000000000000, 0.0000427200000000 ] - [ 0.0011842000000000, 0.0000000000000000, -0.0000256600000000 ] - [ 0.0003094400000000, 0.0000000000000000, -0.0000485100000000 ] - [ 0.0005523000000000, 0.0000000000000000, -0.0007240700000000 ] - [ 0.0003267000000000, 0.0000000000000000, -0.0000750200000000 ] - [ -0.0006429100000000, -0.0002155000000000, -0.0000475500000000 ] - [ -0.0006429100000000, 0.0002155000000000, -0.0000475500000000 ] - [ -0.0003363700000000, -0.0000013100000000, -0.0000853400000000 ] - [ -0.0003363700000000, 0.0000013100000000, -0.0000853400000000 ] - [ 0.0226220900000000, 0.0000000000000000, 0.0054740000000000 ] - [ 0.0001070400000000, 0.0000000000000000, 0.0002924600000000 ] - [ 0.0000888100000000, 0.0000000000000000, 0.0002678200000000 ] - [ 0.0000748200000000, 0.0000000000000000, 0.0003038400000000 ] - [ -0.0001615200000000, 0.0000272100000000, 0.0003105300000000 ] - [ -0.0001615200000000, -0.0000272100000000, 0.0003105300000000 ] - [ -0.0001616100000000, -0.0000395900000000, 0.0003056900000000 ] - [ -0.0001616100000000, 0.0000395900000000, 0.0003056900000000 ] - [ -0.0000523500000000, 0.0000354200000000, -0.0002418400000000 ] - [ -0.0000523500000000, -0.0000354200000000, -0.0002418400000000 ] - [ 0.0003203200000000, 0.0000359000000000, -0.0002131600000000 ] - [ 0.0003203200000000, -0.0000359000000000, -0.0002131600000000 ] - [ -0.0004860700000000, 0.0000000000000000, -0.0000439600000000 ] - [ 0.0000362100000000, 0.0000000000000000, -0.0002984000000000 ] - [ -0.0000045600000000, 0.0000000000000000, -0.0003256200000000 ] - [ 0.0000397300000000, 0.0000000000000000, -0.0003073400000000 ] - [ 0.0004835900000000, -0.0000396500000000, 0.0000236600000000 ] - [ 0.0004835900000000, 0.0000396500000000, 0.0000236600000000 ] - [ 0.0006340900000000, -0.0002416100000000, -0.0002919200000000 ] - [ 0.0006340900000000, 0.0002416100000000, -0.0002919200000000 ] - [ -0.0038602700000000, 0.0000000000000000, -0.0000286300000000 ] - [ -0.0005052600000000, 0.0000000000000000, -0.0000431800000000 ] - [ -0.0005408000000000, 0.0000000000000000, -0.0000982800000000 ] - [ -0.0004857900000000, 0.0000000000000000, -0.0000512800000000 ] - [ -0.0049248100000000, 0.0000000000000000, -0.0051648900000000 ] - [ -0.0004258400000000, 0.0000000000000000, 0.0000217600000000 ] - [ -0.0003662100000000, 0.0000000000000000, 0.0000617900000000 ] - [ -0.0004422300000000, 0.0000000000000000, 0.0000434900000000 ] - [ 0.0004362600000000, 0.0000531600000000, -0.0000149800000000 ] - [ 0.0004362600000000, -0.0000531600000000, -0.0000149800000000 ] - [ 0.0000910900000000, 0.0002692900000000, 0.0002106000000000 ] - [ 0.0000910900000000, -0.0002692900000000, 0.0002106000000000 ] - [ -0.0002993200000000, 0.0000448900000000, 0.0001984800000000 ] - [ -0.0001169300000000, -0.0001765500000000, -0.0000864400000000 ] - [ -0.0002988900000000, 0.0000378600000000, 0.0002650900000000 ] - [ -0.0002417000000000, -0.0000347900000000, 0.0003630200000000 ] - [ 0.0003191400000000, 0.0000083600000000, 0.0002391900000000 ] - [ 0.0003347500000000, 0.0000004200000000, 0.0002269600000000 ] - [ -0.0029438100000000, 0.0026381600000000, -0.0011059900000000 ] - [ 0.0002875800000000, 0.0000840300000000, 0.0002405500000000 ] - [ 0.0006246700000000, -0.0003418400000000, 0.0000463900000000 ] - [ 0.0003589500000000, 0.0000584000000000, -0.0002207500000000 ] - [ 0.0004250300000000, -0.0000366200000000, -0.0003696100000000 ] - [ 0.0003501900000000, 0.0000433100000000, -0.0002724300000000 ] - [ -0.0034473100000000, 0.0020735200000000, -0.0004248300000000 ] - [ -0.0003804400000000, 0.0001206800000000, -0.0002432700000000 ] - [ -0.0003657100000000, -0.0000330800000000, -0.0002093100000000 ] - [ -0.0003541000000000, 0.0000041100000000, -0.0002383900000000 ] - [ 0.0003191400000000, -0.0000083600000000, 0.0002391900000000 ] - [ 0.0003347500000000, -0.0000004200000000, 0.0002269600000000 ] - [ -0.0029438100000000, -0.0026381600000000, -0.0011059900000000 ] - [ 0.0002875800000000, -0.0000840300000000, 0.0002405500000000 ] - [ -0.0001169300000000, 0.0001765500000000, -0.0000864400000000 ] - [ -0.0002993200000000, -0.0000448900000000, 0.0001984800000000 ] - [ -0.0002417000000000, 0.0000347900000000, 0.0003630200000000 ] - [ -0.0002988900000000, -0.0000378600000000, 0.0002650900000000 ] - [ -0.0003804400000000, -0.0001206800000000, -0.0002432700000000 ] - [ -0.0034473100000000, -0.0020735200000000, -0.0004248300000000 ] - [ -0.0003541000000000, -0.0000041100000000, -0.0002383900000000 ] - [ -0.0003657100000000, 0.0000330800000000, -0.0002093100000000 ] - [ 0.0006246700000000, 0.0003418400000000, 0.0000463900000000 ] - [ 0.0003589500000000, -0.0000584000000000, -0.0002207500000000 ] - [ 0.0004250300000000, 0.0000366200000000, -0.0003696100000000 ] - [ 0.0003501900000000, -0.0000433100000000, -0.0002724300000000 ] - [ -0.0003336600000000, -0.0000377100000000, 0.0002469400000000 ] - [ -0.0003336600000000, 0.0000377100000000, 0.0002469400000000 ] - [ 0.0002822600000000, 0.0000802300000000, 0.0002356500000000 ] - [ 0.0002822600000000, -0.0000802300000000, 0.0002356500000000 ] - [ -0.0052774900000000, 0.0000000000000000, -0.0000907900000000 ] - [ 0.0003551000000000, 0.0000000000000000, 0.0002082200000000 ] - [ -0.0002599200000000, 0.0000000000000000, 0.0002993700000000 ] - [ 0.0003712300000000, 0.0000000000000000, 0.0001941200000000 ] - [ 0.0030449400000000, 0.0000000000000000, 0.0002819900000000 ] - [ 0.0005653100000000, 0.0000000000000000, -0.0002177100000000 ] - [ 0.0006425600000000, 0.0000000000000000, -0.0000898700000000 ] - [ 0.0004855200000000, 0.0000000000000000, -0.0001928100000000 ] - [ -0.0010238100000000, 0.0001709300000000, -0.0004310600000000 ] - [ -0.0010238100000000, -0.0001709300000000, -0.0004310600000000 ] - [ -0.0008628400000000, -0.0001337100000000, -0.0002014200000000 ] - [ -0.0008628400000000, 0.0001337100000000, -0.0002014200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010755000000000, 0.0043973100000000, -0.0055265500000000 ] - [ 0.0000089300000000, 0.0003258100000000, 0.0001176200000000 ] - [ 0.0000362100000000, -0.0004048700000000, 0.0002197800000000 ] - [ -0.0000205600000000, 0.0000552300000000, 0.0000260500000000 ] - [ 0.0000479000000000, 0.0000703200000000, 0.0000540000000000 ] - [ -0.0000134300000000, 0.0002783200000000, 0.0001553000000000 ] - [ 0.0002249000000000, -0.0000590400000000, 0.0000698900000000 ] - [ -0.0000122200000000, 0.0003848300000000, 0.0001264900000000 ] - [ -0.0001241200000000, -0.0010278000000000, -0.0001627200000000 ] - [ -0.0000323900000000, 0.0003300100000000, -0.0001159700000000 ] - [ 0.0000073900000000, -0.0003304300000000, -0.0007434400000000 ] - [ 0.0000028000000000, 0.0001329800000000, 0.0000309000000000 ] - [ -0.0000357300000000, 0.0003889800000000, -0.0001300400000000 ] - [ 0.0001940300000000, -0.0000423900000000, -0.0000985800000000 ] - [ -0.0000251000000000, 0.0002642600000000, -0.0001081300000000 ] - [ -0.0000042200000000, 0.0000815800000000, -0.0001101300000000 ] - [ 0.0001489300000000, -0.0006652200000000, -0.0000611400000000 ] - [ 0.0000617200000000, 0.0006761900000000, -0.0001023000000000 ] - [ 0.0000220600000000, 0.0000154100000000, 0.0005221200000000 ] - [ 0.0000266500000000, 0.0004793400000000, -0.0002499000000000 ] - [ -0.0002223400000000, -0.0003866100000000, -0.0001185800000000 ] - [ 0.0000063800000000, 0.0000432000000000, -0.0000880700000000 ] - [ -0.0000250800000000, -0.0002638900000000, -0.0001088800000000 ] - [ -0.0000041800000000, -0.0000819800000000, -0.0001107600000000 ] - [ -0.0000381000000000, 0.0006722800000000, 0.0001013800000000 ] - [ -0.0011345000000000, 0.0048086600000000, 0.0058360000000000 ] - [ -0.0000090000000000, 0.0004008800000000, 0.0001915200000000 ] - [ -0.0000660900000000, -0.0000595800000000, -0.0000027700000000 ] - [ -0.0000181800000000, -0.0002761900000000, 0.0001636000000000 ] - [ 0.0000425100000000, -0.0000670900000000, 0.0000629100000000 ] - [ -0.0001968900000000, -0.0004063100000000, 0.0001493800000000 ] - [ 0.0000412400000000, 0.0000389500000000, 0.0000919000000000 ] - [ -0.0005100400000000, 0.0002155100000000, -0.0001722900000000 ] - [ -0.0000941600000000, 0.0002143700000000, 0.0002827500000000 ] - [ -0.0004124100000000, 0.0000414100000000, 0.0001759900000000 ] - [ -0.0001911700000000, 0.0000413500000000, -0.0000681600000000 ] - [ 0.0003016100000000, -0.0000879900000000, 0.0000536400000000 ] - [ 0.0003022200000000, 0.0000888000000000, 0.0000543700000000 ] - [ 0.0003030500000000, -0.0004664300000000, 0.0000554700000000 ] - [ 0.0003023200000000, 0.0001605200000000, 0.0000545300000000 ] - [ 0.0003098800000000, -0.0003127000000000, -0.0000583500000000 ] - [ 0.0003019500000000, 0.0001853500000000, -0.0000544300000000 ] - [ 0.0003021400000000, -0.0004137400000000, -0.0000545300000000 ] - [ 0.0003019500000000, 0.0001530600000000, -0.0000546500000000 ] - [ -0.0000013700000000, 0.0001990900000000, -0.0000644900000000 ] - [ -0.0006035900000000, 0.0001991200000000, -0.0000434100000000 ] - [ -0.0002662100000000, 0.0000025600000000, -0.0000622900000000 ] - [ -0.0003385600000000, 0.0000021400000000, -0.0000473600000000 ] - [ 0.0001101500000000, -0.0252010700000000, 0.0003683800000000 ] - [ 0.0000630300000000, 0.0002414800000000, 0.0003045000000000 ] - [ 0.0000629300000000, -0.0001173400000000, 0.0003025900000000 ] - [ 0.0000629900000000, 0.0001164300000000, 0.0003036100000000 ] - [ -0.0000237400000000, 0.0000146200000000, 0.0002187900000000 ] - [ -0.0001025400000000, 0.0000138600000000, 0.0003887600000000 ] - [ -0.0000902100000000, 0.0000143000000000, 0.0004031700000000 ] - [ -0.0000356500000000, 0.0000141600000000, 0.0002041400000000 ] - [ -0.0000976900000000, -0.0000286000000000, -0.0005809100000000 ] - [ -0.0000280100000000, -0.0000304200000000, -0.0000274200000000 ] - [ -0.0000989900000000, 0.0004798600000000, 0.0002760900000000 ] - [ -0.0000271700000000, 0.0004813300000000, -0.0008858100000000 ] - [ 0.0000627500000000, -0.0001756400000000, -0.0003033600000000 ] - [ 0.0000628600000000, 0.0001303800000000, -0.0003036800000000 ] - [ 0.0000630400000000, -0.0001000900000000, -0.0003044200000000 ] - [ 0.0000629600000000, 0.0000894400000000, -0.0003041600000000 ] - [ 0.0007576200000000, 0.0002469400000000, -0.0004121900000000 ] - [ 0.0001750600000000, 0.0002472300000000, 0.0003323300000000 ] - [ 0.0004917000000000, 0.0002026900000000, 0.0002508600000000 ] - [ 0.0004421700000000, 0.0002035100000000, -0.0003340400000000 ] - [ -0.0004604300000000, -0.0006447000000000, -0.0000397300000000 ] - [ -0.0004673800000000, 0.0001771600000000, -0.0000410300000000 ] - [ -0.0004671300000000, -0.0000996300000000, -0.0000415000000000 ] - [ -0.0004672400000000, 0.0000953800000000, -0.0000412100000000 ] - [ -0.0004829000000000, -0.0014456100000000, 0.0000327100000000 ] - [ -0.0004669000000000, 0.0001863400000000, 0.0000410100000000 ] - [ -0.0004667400000000, -0.0001856700000000, 0.0000402500000000 ] - [ -0.0004667800000000, 0.0001201100000000, 0.0000405900000000 ] - [ 0.0004281500000000, -0.0000039500000000, -0.0000023800000000 ] - [ 0.0005054100000000, -0.0000047500000000, 0.0000838100000000 ] - [ 0.0001837400000000, 0.0002273900000000, 0.0002034600000000 ] - [ 0.0007521200000000, 0.0002285900000000, -0.0001222800000000 ] - [ -0.0004156100000000, -0.0001879800000000, 0.0002652100000000 ] - [ 0.0000347500000000, 0.0002277700000000, 0.0001050400000000 ] - [ -0.0003669700000000, -0.0001182300000000, 0.0001843300000000 ] - [ -0.0002889500000000, 0.0001337900000000, 0.0003375500000000 ] - [ 0.0003637300000000, 0.0001381900000000, 0.0001631200000000 ] - [ 0.0003106700000000, -0.0001507400000000, 0.0002951300000000 ] - [ -0.0025599700000000, 0.0035223900000000, -0.0012258500000000 ] - [ 0.0002596100000000, -0.0003249500000000, 0.0002195200000000 ] - [ 0.0004090900000000, 0.0001463400000000, -0.0001419100000000 ] - [ 0.0002707300000000, -0.0001330800000000, -0.0002799000000000 ] - [ 0.0004137900000000, 0.0001428600000000, -0.0003410200000000 ] - [ 0.0003089400000000, -0.0001302700000000, -0.0001779400000000 ] - [ -0.0026564400000000, 0.0028285100000000, -0.0002277800000000 ] - [ -0.0004116900000000, -0.0003387200000000, -0.0002525700000000 ] - [ -0.0002956400000000, 0.0000879900000000, -0.0002269800000000 ] - [ -0.0003688000000000, -0.0001080900000000, -0.0002551300000000 ] - [ 0.0003028000000000, 0.0001527000000000, 0.0003124600000000 ] - [ 0.0003563000000000, -0.0001343300000000, 0.0001787700000000 ] - [ 0.0031194400000000, 0.0034566700000000, 0.0016346700000000 ] - [ 0.0004076600000000, -0.0003093900000000, 0.0002536200000000 ] - [ -0.0007025400000000, 0.0002083500000000, 0.0003685400000000 ] - [ -0.0002512400000000, -0.0002039500000000, 0.0002081600000000 ] - [ -0.0003776800000000, 0.0001172400000000, 0.0001371300000000 ] - [ -0.0002997600000000, -0.0001344800000000, 0.0002899200000000 ] - [ -0.0002557200000000, -0.0003219500000000, -0.0002220500000000 ] - [ 0.0020977100000000, 0.0029226600000000, -0.0002628300000000 ] - [ -0.0002984300000000, -0.0000923500000000, -0.0002183600000000 ] - [ -0.0003711800000000, 0.0001046200000000, -0.0002449800000000 ] - [ 0.0002599100000000, 0.0001330400000000, -0.0003315600000000 ] - [ 0.0003961000000000, -0.0001496800000000, -0.0001943700000000 ] - [ 0.0002526200000000, 0.0001271500000000, -0.0001322400000000 ] - [ 0.0003577500000000, -0.0001462800000000, -0.0002955500000000 ] - [ -0.0004863100000000, -0.0000054900000000, 0.0003139300000000 ] - [ -0.0004060900000000, -0.0000038800000000, 0.0000933300000000 ] - [ -0.0004722600000000, -0.0001715300000000, 0.0000745500000000 ] - [ -0.0004214900000000, -0.0001710300000000, 0.0003307000000000 ] - [ 0.0004443500000000, 0.0065712300000000, 0.0001529100000000 ] - [ 0.0004463600000000, -0.0009882400000000, 0.0002029600000000 ] - [ 0.0004468000000000, 0.0010422600000000, 0.0002053500000000 ] - [ 0.0004465000000000, -0.0005831300000000, 0.0002037600000000 ] - [ 0.0004439900000000, 0.0009028800000000, -0.0002067600000000 ] - [ 0.0004465000000000, -0.0005637800000000, -0.0002036000000000 ] - [ 0.0004468600000000, 0.0002929900000000, -0.0002018600000000 ] - [ 0.0004465700000000, -0.0002809100000000, -0.0002027100000000 ] - [ 0.0003171600000000, -0.0011850800000000, 0.0012480500000000 ] - [ -0.0012159600000000, -0.0011804600000000, -0.0016592200000000 ] - [ -0.0003456100000000, -0.0003151300000000, -0.0010779900000000 ] - [ -0.0005481700000000, -0.0003157800000000, 0.0006758600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015170100000000, -0.0057194100000000, 0.0019587000000000 ] - [ -0.0001060200000000, 0.0002473200000000, -0.0001849200000000 ] - [ 0.0001508900000000, 0.0000392200000000, 0.0005802900000000 ] - [ 0.0000504300000000, -0.0003847100000000, 0.0003794300000000 ] - [ -0.0001117200000000, 0.0001304800000000, 0.0003159800000000 ] - [ -0.0000144300000000, 0.0002385600000000, 0.0001886100000000 ] - [ 0.0002933000000000, 0.0002407500000000, -0.0000506100000000 ] - [ 0.0000376000000000, 0.0000790300000000, 0.0000459800000000 ] - [ 0.0011064200000000, 0.0027888400000000, 0.0012159600000000 ] - [ 0.0001154900000000, -0.0005406300000000, -0.0000748700000000 ] - [ -0.0000656700000000, -0.0010514400000000, 0.0011892800000000 ] - [ -0.0000408200000000, 0.0000808600000000, -0.0000529000000000 ] - [ 0.0000374800000000, 0.0002563200000000, -0.0002690300000000 ] - [ -0.0000014200000000, 0.0001961100000000, -0.0004319300000000 ] - [ -0.0000409100000000, 0.0001264100000000, 0.0000326600000000 ] - [ -0.0000540700000000, 0.0001586700000000, 0.0001142000000000 ] - [ 0.0011064200000000, -0.0027888400000000, 0.0012159600000000 ] - [ 0.0001154900000000, 0.0005406300000000, -0.0000748700000000 ] - [ -0.0000656700000000, 0.0010514400000000, 0.0011892800000000 ] - [ -0.0000408200000000, -0.0000808600000000, -0.0000529000000000 ] - [ -0.0000014200000000, -0.0001961100000000, -0.0004319300000000 ] - [ 0.0000374800000000, -0.0002563200000000, -0.0002690300000000 ] - [ -0.0000540700000000, -0.0001586700000000, 0.0001142000000000 ] - [ -0.0000409100000000, -0.0001264100000000, 0.0000326600000000 ] - [ -0.0001060200000000, -0.0002473200000000, -0.0001849200000000 ] - [ -0.0015170100000000, 0.0057194100000000, 0.0019587000000000 ] - [ 0.0000504300000000, 0.0003847100000000, 0.0003794300000000 ] - [ 0.0001508900000000, -0.0000392200000000, 0.0005802900000000 ] - [ -0.0001117200000000, -0.0001304800000000, 0.0003159800000000 ] - [ -0.0000144300000000, -0.0002385600000000, 0.0001886100000000 ] - [ 0.0002933000000000, -0.0002407500000000, -0.0000506100000000 ] - [ 0.0000376000000000, -0.0000790300000000, 0.0000459800000000 ] - [ 0.0001040600000000, -0.0002371500000000, -0.0004443700000000 ] - [ 0.0001040600000000, 0.0002371500000000, -0.0004443700000000 ] - [ -0.0005274100000000, 0.0001799500000000, 0.0004187000000000 ] - [ -0.0005274100000000, -0.0001799500000000, 0.0004187000000000 ] - [ 0.0005789500000000, 0.0000000000000000, 0.0004444100000000 ] - [ 0.0003588500000000, 0.0000000000000000, 0.0001518500000000 ] - [ -0.0003728400000000, 0.0000000000000000, -0.0003008900000000 ] - [ 0.0002662300000000, 0.0000000000000000, -0.0000302200000000 ] - [ -0.0027361300000000, 0.0000000000000000, 0.0012912100000000 ] - [ 0.0002368100000000, 0.0000000000000000, -0.0000419500000000 ] - [ 0.0005008900000000, 0.0000000000000000, 0.0012347500000000 ] - [ 0.0003184000000000, 0.0000000000000000, -0.0000297200000000 ] - [ -0.0002087100000000, 0.0002006900000000, -0.0004785800000000 ] - [ -0.0002087100000000, -0.0002006900000000, -0.0004785800000000 ] - [ -0.0002573700000000, -0.0000167700000000, 0.0002011800000000 ] - [ -0.0002573700000000, 0.0000167700000000, 0.0002011800000000 ] - [ -0.0050138000000000, 0.0000000000000000, -0.0490134700000000 ] - [ 0.0000753300000000, 0.0000000000000000, -0.0000412500000000 ] - [ 0.0000978900000000, 0.0000000000000000, 0.0013168400000000 ] - [ 0.0000626800000000, 0.0000000000000000, 0.0005949900000000 ] - [ -0.0000606200000000, -0.0000995600000000, 0.0003397200000000 ] - [ -0.0000606200000000, 0.0000995600000000, 0.0003397200000000 ] - [ -0.0000570800000000, 0.0000851500000000, 0.0003409800000000 ] - [ -0.0000570800000000, -0.0000851500000000, 0.0003409800000000 ] - [ -0.0001266700000000, -0.0002782100000000, 0.0002800200000000 ] - [ -0.0001266700000000, 0.0002782100000000, 0.0002800200000000 ] - [ -0.0001531400000000, 0.0005824500000000, -0.0003702700000000 ] - [ -0.0001531400000000, -0.0005824500000000, -0.0003702700000000 ] - [ 0.0003220700000000, 0.0000000000000000, -0.0008747400000000 ] - [ 0.0000681000000000, 0.0000000000000000, -0.0004761900000000 ] - [ 0.0000419700000000, 0.0000000000000000, 0.0000753300000000 ] - [ 0.0000598700000000, 0.0000000000000000, -0.0001427900000000 ] - [ 0.0001503800000000, -0.0003084500000000, 0.0002137700000000 ] - [ 0.0001503800000000, 0.0003084500000000, 0.0002137700000000 ] - [ 0.0005423600000000, 0.0003359500000000, 0.0001946800000000 ] - [ 0.0005423600000000, -0.0003359500000000, 0.0001946800000000 ] - [ -0.0004701800000000, 0.0000000000000000, -0.0009357800000000 ] - [ -0.0005224400000000, 0.0000000000000000, -0.0001845000000000 ] - [ -0.0003703600000000, 0.0000000000000000, 0.0003191800000000 ] - [ -0.0004404900000000, 0.0000000000000000, 0.0000880600000000 ] - [ 0.0052211300000000, 0.0000000000000000, 0.0010793900000000 ] - [ -0.0003565800000000, 0.0000000000000000, -0.0001190300000000 ] - [ -0.0008460300000000, 0.0000000000000000, 0.0005435600000000 ] - [ -0.0005311600000000, 0.0000000000000000, 0.0001811300000000 ] - [ 0.0006473700000000, -0.0001093400000000, 0.0002082200000000 ] - [ 0.0006473700000000, 0.0001093400000000, 0.0002082200000000 ] - [ 0.0002452900000000, 0.0001708900000000, -0.0000019500000000 ] - [ 0.0002452900000000, -0.0001708900000000, -0.0000019500000000 ] - [ -0.0002028100000000, 0.0000928500000000, 0.0003999000000000 ] - [ 0.0002216200000000, -0.0001877700000000, 0.0006028300000000 ] - [ -0.0004117300000000, -0.0000797700000000, 0.0000922900000000 ] - [ -0.0005788600000000, 0.0001379000000000, -0.0000859400000000 ] - [ 0.0004583900000000, -0.0001620800000000, -0.0004211700000000 ] - [ 0.0003769000000000, 0.0001148500000000, 0.0000190300000000 ] - [ 0.0008880600000000, -0.0004058800000000, 0.0014958700000000 ] - [ 0.0003098900000000, -0.0002109800000000, 0.0004668100000000 ] - [ -0.0001769300000000, 0.0003218200000000, -0.0002602100000000 ] - [ 0.0002324700000000, -0.0000833800000000, -0.0001868100000000 ] - [ 0.0006147400000000, -0.0000851800000000, -0.0004440300000000 ] - [ 0.0003944800000000, 0.0000972900000000, -0.0003057800000000 ] - [ 0.0003661000000000, -0.0004388700000000, 0.0009942700000000 ] - [ -0.0003201700000000, 0.0001183900000000, 0.0000533500000000 ] - [ -0.0004261100000000, -0.0000285300000000, -0.0008639600000000 ] - [ -0.0003657200000000, -0.0000701400000000, -0.0004830400000000 ] - [ 0.0004583900000000, 0.0001620800000000, -0.0004211700000000 ] - [ 0.0003769000000000, -0.0001148500000000, 0.0000190300000000 ] - [ 0.0008880600000000, 0.0004058800000000, 0.0014958700000000 ] - [ 0.0003098900000000, 0.0002109800000000, 0.0004668100000000 ] - [ 0.0002216200000000, 0.0001877700000000, 0.0006028300000000 ] - [ -0.0002028100000000, -0.0000928500000000, 0.0003999000000000 ] - [ -0.0005788600000000, -0.0001379000000000, -0.0000859400000000 ] - [ -0.0004117300000000, 0.0000797700000000, 0.0000922900000000 ] - [ -0.0003201700000000, -0.0001183900000000, 0.0000533500000000 ] - [ 0.0003661000000000, 0.0004388700000000, 0.0009942700000000 ] - [ -0.0003657200000000, 0.0000701400000000, -0.0004830400000000 ] - [ -0.0004261100000000, 0.0000285300000000, -0.0008639600000000 ] - [ -0.0001769300000000, -0.0003218200000000, -0.0002602100000000 ] - [ 0.0002324700000000, 0.0000833800000000, -0.0001868100000000 ] - [ 0.0006147400000000, 0.0000851800000000, -0.0004440300000000 ] - [ 0.0003944800000000, -0.0000972900000000, -0.0003057800000000 ] - [ -0.0005374100000000, 0.0001542000000000, -0.0002358000000000 ] - [ -0.0005374100000000, -0.0001542000000000, -0.0002358000000000 ] - [ -0.0004580800000000, -0.0003167500000000, 0.0005625100000000 ] - [ -0.0004580800000000, 0.0003167500000000, 0.0005625100000000 ] - [ 0.0016907900000000, 0.0000000000000000, 0.0362182400000000 ] - [ 0.0003829700000000, 0.0000000000000000, 0.0005835700000000 ] - [ 0.0007475100000000, 0.0000000000000000, -0.0026346200000000 ] - [ 0.0004562200000000, 0.0000000000000000, -0.0002028800000000 ] - [ 0.0003724800000000, 0.0000000000000000, 0.0011259300000000 ] - [ 0.0004817900000000, 0.0000000000000000, 0.0001455400000000 ] - [ 0.0002747600000000, 0.0000000000000000, -0.0010909500000000 ] - [ 0.0004095000000000, 0.0000000000000000, -0.0005422700000000 ] - [ -0.0007054400000000, 0.0023279100000000, -0.0006166800000000 ] - [ -0.0007054400000000, -0.0023279100000000, -0.0006166800000000 ] - [ -0.0004999700000000, -0.0013559600000000, -0.0010087400000000 ] - [ -0.0004999700000000, 0.0013559600000000, -0.0010087400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0014678100000000, 0.0053237700000000, -0.0017418900000000 ] - [ 0.0000761200000000, -0.0005919200000000, 0.0004014700000000 ] - [ -0.0001805400000000, -0.0003866800000000, -0.0003608300000000 ] - [ -0.0000798600000000, 0.0000390000000000, -0.0001603000000000 ] - [ 0.0001400600000000, 0.0002144400000000, -0.0000972000000000 ] - [ 0.0000436300000000, 0.0001076600000000, 0.0000297700000000 ] - [ -0.0002634900000000, 0.0001066100000000, 0.0002705000000000 ] - [ -0.0000086400000000, 0.0002660500000000, 0.0001726800000000 ] - [ -0.0010649300000000, -0.0030992700000000, -0.0014251000000000 ] - [ -0.0000855100000000, 0.0001937100000000, -0.0001438100000000 ] - [ 0.0000986000000000, 0.0007147400000000, -0.0014157800000000 ] - [ 0.0000704500000000, -0.0004262600000000, -0.0001642800000000 ] - [ -0.0000667800000000, 0.0000904100000000, 0.0000499600000000 ] - [ -0.0000294400000000, 0.0001484200000000, 0.0002128000000000 ] - [ 0.0000116000000000, 0.0002189100000000, -0.0002504300000000 ] - [ 0.0000249000000000, 0.0001875900000000, -0.0003318700000000 ] - [ -0.0010649300000000, 0.0030992700000000, -0.0014251000000000 ] - [ -0.0000855100000000, -0.0001937100000000, -0.0001438100000000 ] - [ 0.0000986000000000, -0.0007147400000000, -0.0014157800000000 ] - [ 0.0000704500000000, 0.0004262600000000, -0.0001642800000000 ] - [ -0.0000294400000000, -0.0001484200000000, 0.0002128000000000 ] - [ -0.0000667800000000, -0.0000904100000000, 0.0000499600000000 ] - [ 0.0000249000000000, -0.0001875900000000, -0.0003318700000000 ] - [ 0.0000116000000000, -0.0002189100000000, -0.0002504300000000 ] - [ 0.0000761200000000, 0.0005919200000000, 0.0004014700000000 ] - [ 0.0014678100000000, -0.0053237700000000, -0.0017418900000000 ] - [ -0.0000798600000000, -0.0000390000000000, -0.0001603000000000 ] - [ -0.0001805400000000, 0.0003866800000000, -0.0003608300000000 ] - [ 0.0001400600000000, -0.0002144400000000, -0.0000972000000000 ] - [ 0.0000436300000000, -0.0001076600000000, 0.0000297700000000 ] - [ -0.0002634900000000, -0.0001066100000000, 0.0002705000000000 ] - [ -0.0000086400000000, -0.0002660500000000, 0.0001726800000000 ] - [ -0.0007062100000000, 0.0002375900000000, 0.0005481300000000 ] - [ -0.0007062100000000, -0.0002375900000000, 0.0005481300000000 ] - [ -0.0000767500000000, -0.0001808700000000, -0.0003086700000000 ] - [ -0.0000767500000000, 0.0001808700000000, -0.0003086700000000 ] - [ 0.0000272800000000, 0.0000000000000000, -0.0003347400000000 ] - [ 0.0002458600000000, 0.0000000000000000, -0.0000428000000000 ] - [ 0.0009745700000000, 0.0000000000000000, 0.0004134600000000 ] - [ 0.0003382200000000, 0.0000000000000000, 0.0001394100000000 ] - [ 0.0033068500000000, 0.0000000000000000, -0.0013939300000000 ] - [ 0.0003672400000000, 0.0000000000000000, -0.0000674500000000 ] - [ 0.0000991600000000, 0.0000000000000000, -0.0013462600000000 ] - [ 0.0002853600000000, 0.0000000000000000, -0.0000786500000000 ] - [ -0.0003961400000000, -0.0001996200000000, 0.0003686400000000 ] - [ -0.0003961400000000, 0.0001996200000000, 0.0003686400000000 ] - [ -0.0003475100000000, 0.0000162100000000, -0.0003095000000000 ] - [ -0.0003475100000000, -0.0000162100000000, -0.0003095000000000 ] - [ 0.0051314900000000, 0.0000000000000000, 0.0477740500000000 ] - [ 0.0000509700000000, 0.0000000000000000, 0.0006486900000000 ] - [ 0.0000281500000000, 0.0000000000000000, -0.0007052700000000 ] - [ 0.0000633400000000, 0.0000000000000000, 0.0000143800000000 ] - [ -0.0000655700000000, 0.0000993300000000, 0.0002677000000000 ] - [ -0.0000655700000000, -0.0000993300000000, 0.0002677000000000 ] - [ -0.0000694800000000, -0.0000848800000000, 0.0002688500000000 ] - [ -0.0000694800000000, 0.0000848800000000, 0.0002688500000000 ] - [ -0.0000002100000000, 0.0002753200000000, -0.0008873500000000 ] - [ -0.0000002100000000, -0.0002753200000000, -0.0008873500000000 ] - [ 0.0000276000000000, -0.0005790700000000, -0.0002328700000000 ] - [ 0.0000276000000000, 0.0005790700000000, -0.0002328700000000 ] - [ -0.0001946600000000, 0.0000000000000000, 0.0002617800000000 ] - [ 0.0000577300000000, 0.0000000000000000, -0.0001330800000000 ] - [ 0.0000837500000000, 0.0000000000000000, -0.0006815900000000 ] - [ 0.0000660600000000, 0.0000000000000000, -0.0004645300000000 ] - [ 0.0007831400000000, 0.0003076300000000, -0.0002964800000000 ] - [ 0.0007831400000000, -0.0003076300000000, -0.0002964800000000 ] - [ 0.0003910100000000, -0.0003348100000000, -0.0002739500000000 ] - [ 0.0003910100000000, 0.0003348100000000, -0.0002739500000000 ] - [ -0.0004474000000000, 0.0000000000000000, 0.0008509800000000 ] - [ -0.0004126200000000, 0.0000000000000000, 0.0001018700000000 ] - [ -0.0005653600000000, 0.0000000000000000, -0.0004004000000000 ] - [ -0.0004943400000000, 0.0000000000000000, -0.0001697300000000 ] - [ -0.0061061200000000, 0.0000000000000000, -0.0010096900000000 ] - [ -0.0005771800000000, 0.0000000000000000, 0.0002001400000000 ] - [ -0.0000870400000000, 0.0000000000000000, -0.0004608700000000 ] - [ -0.0004031500000000, 0.0000000000000000, -0.0000985100000000 ] - [ 0.0002884500000000, 0.0001085000000000, -0.0001259700000000 ] - [ 0.0002884500000000, -0.0001085000000000, -0.0001259700000000 ] - [ 0.0006867600000000, -0.0001681200000000, 0.0000864600000000 ] - [ 0.0006867600000000, 0.0001681200000000, 0.0000864600000000 ] - [ -0.0004636800000000, -0.0000765500000000, 0.0000750400000000 ] - [ -0.0008867800000000, 0.0002033400000000, -0.0001238200000000 ] - [ -0.0002551000000000, 0.0000957300000000, 0.0003807100000000 ] - [ -0.0000872900000000, -0.0001227400000000, 0.0005581800000000 ] - [ 0.0002101400000000, 0.0001435000000000, 0.0008920700000000 ] - [ 0.0002904300000000, -0.0001301900000000, 0.0004546000000000 ] - [ -0.0002502100000000, 0.0004211100000000, -0.0010316200000000 ] - [ 0.0003569200000000, 0.0001938900000000, 0.0000071600000000 ] - [ 0.0008414500000000, -0.0003059900000000, -0.0002105000000000 ] - [ 0.0004341800000000, 0.0000993000000000, -0.0002860900000000 ] - [ 0.0000511100000000, 0.0001014200000000, -0.0000323200000000 ] - [ 0.0002722100000000, -0.0000807400000000, -0.0001691400000000 ] - [ -0.0010332200000000, 0.0004211400000000, -0.0014702200000000 ] - [ -0.0003470900000000, -0.0001329600000000, -0.0005263400000000 ] - [ -0.0002424500000000, 0.0000131700000000, 0.0003873900000000 ] - [ -0.0003016300000000, 0.0000532800000000, 0.0000086700000000 ] - [ 0.0002101400000000, -0.0001435000000000, 0.0008920700000000 ] - [ 0.0002904300000000, 0.0001301900000000, 0.0004546000000000 ] - [ -0.0002502100000000, -0.0004211100000000, -0.0010316200000000 ] - [ 0.0003569200000000, -0.0001938900000000, 0.0000071600000000 ] - [ -0.0008867800000000, -0.0002033400000000, -0.0001238200000000 ] - [ -0.0004636800000000, 0.0000765500000000, 0.0000750400000000 ] - [ -0.0000872900000000, 0.0001227400000000, 0.0005581800000000 ] - [ -0.0002551000000000, -0.0000957300000000, 0.0003807100000000 ] - [ -0.0003470900000000, 0.0001329600000000, -0.0005263400000000 ] - [ -0.0010332200000000, -0.0004211400000000, -0.0014702200000000 ] - [ -0.0003016300000000, -0.0000532800000000, 0.0000086700000000 ] - [ -0.0002424500000000, -0.0000131700000000, 0.0003873900000000 ] - [ 0.0008414500000000, 0.0003059900000000, -0.0002105000000000 ] - [ 0.0004341800000000, -0.0000993000000000, -0.0002860900000000 ] - [ 0.0000511100000000, -0.0001014200000000, -0.0000323200000000 ] - [ 0.0002722100000000, 0.0000807400000000, -0.0001691400000000 ] - [ -0.0003558000000000, -0.0001523500000000, 0.0006421500000000 ] - [ -0.0003558000000000, 0.0001523500000000, 0.0006421500000000 ] - [ -0.0004329300000000, 0.0003131600000000, -0.0001568200000000 ] - [ -0.0004329300000000, -0.0003131600000000, -0.0001568200000000 ] - [ -0.0007455000000000, 0.0000000000000000, -0.0339601700000000 ] - [ 0.0005092700000000, 0.0000000000000000, -0.0001743200000000 ] - [ 0.0001448600000000, 0.0000000000000000, 0.0030422300000000 ] - [ 0.0004365000000000, 0.0000000000000000, 0.0006070500000000 ] - [ 0.0005145200000000, 0.0000000000000000, -0.0015319900000000 ] - [ 0.0004115600000000, 0.0000000000000000, -0.0005508300000000 ] - [ 0.0006183300000000, 0.0000000000000000, 0.0006818800000000 ] - [ 0.0004832900000000, 0.0000000000000000, 0.0001351200000000 ] - [ -0.0001841800000000, -0.0023177700000000, 0.0002211200000000 ] - [ -0.0001841800000000, 0.0023177700000000, 0.0002211200000000 ] - [ -0.0003906700000000, 0.0013606900000000, 0.0005959700000000 ] - [ -0.0003906700000000, -0.0013606900000000, 0.0005959700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002956200000000, 0.0025125300000000, -0.0022927000000000 ] - [ -0.0001619500000000, -0.0003921300000000, 0.0000960500000000 ] - [ -0.0001733300000000, -0.0000902100000000, 0.0001173200000000 ] - [ -0.0000592000000000, -0.0001966800000000, 0.0000991800000000 ] - [ 0.0008606900000000, -0.0008049300000000, -0.0007106400000000 ] - [ 0.0000148800000000, 0.0003648900000000, 0.0001354600000000 ] - [ 0.0000474500000000, 0.0001337200000000, 0.0001208900000000 ] - [ 0.0000249200000000, 0.0002252000000000, 0.0001254100000000 ] - [ 0.0000253400000000, 0.0001390900000000, 0.0000131200000000 ] - [ 0.0004435100000000, -0.0024782600000000, 0.0000307500000000 ] - [ 0.0000134200000000, -0.0001411700000000, -0.0001404300000000 ] - [ -0.0000012800000000, -0.0002316000000000, -0.0002006300000000 ] - [ 0.0003228500000000, 0.0001541600000000, -0.0000593200000000 ] - [ 0.0000514300000000, 0.0001132500000000, -0.0000817600000000 ] - [ 0.0003781800000000, 0.0004171000000000, -0.0004107500000000 ] - [ 0.0000716400000000, 0.0000249000000000, -0.0001329200000000 ] - [ 0.0004435100000000, 0.0024782600000000, 0.0000307500000000 ] - [ 0.0000253400000000, -0.0001390900000000, 0.0000131200000000 ] - [ -0.0000012800000000, 0.0002316000000000, -0.0002006300000000 ] - [ 0.0000134200000000, 0.0001411700000000, -0.0001404300000000 ] - [ 0.0003228500000000, -0.0001541600000000, -0.0000593200000000 ] - [ 0.0000514300000000, -0.0001132500000000, -0.0000817600000000 ] - [ 0.0003781800000000, -0.0004171000000000, -0.0004107500000000 ] - [ 0.0000716400000000, -0.0000249000000000, -0.0001329200000000 ] - [ -0.0002956200000000, -0.0025125300000000, -0.0022927000000000 ] - [ -0.0001619500000000, 0.0003921300000000, 0.0000960500000000 ] - [ -0.0001733300000000, 0.0000902100000000, 0.0001173200000000 ] - [ -0.0000592000000000, 0.0001966800000000, 0.0000991800000000 ] - [ 0.0000148800000000, -0.0003648900000000, 0.0001354600000000 ] - [ 0.0008606900000000, 0.0008049300000000, -0.0007106400000000 ] - [ 0.0000249200000000, -0.0002252000000000, 0.0001254100000000 ] - [ 0.0000474500000000, -0.0001337200000000, 0.0001208900000000 ] - [ 0.0047968300000000, 0.0000000000000000, -0.0047317100000000 ] - [ -0.0002301800000000, 0.0000000000000000, 0.0000464500000000 ] - [ -0.0002072600000000, 0.0000000000000000, 0.0002185600000000 ] - [ -0.0002592500000000, 0.0000000000000000, 0.0000402500000000 ] - [ 0.0007383000000000, -0.0000185700000000, 0.0001856700000000 ] - [ 0.0007383000000000, 0.0000185700000000, 0.0001856700000000 ] - [ 0.0004943500000000, 0.0000281500000000, 0.0000569100000000 ] - [ 0.0004943500000000, -0.0000281500000000, 0.0000569100000000 ] - [ -0.0005597700000000, -0.0001746900000000, 0.0002352900000000 ] - [ -0.0005597700000000, 0.0001746900000000, 0.0002352900000000 ] - [ 0.0001959800000000, 0.0000070300000000, -0.0000808100000000 ] - [ 0.0001959800000000, -0.0000070300000000, -0.0000808100000000 ] - [ -0.0001986200000000, 0.0000000000000000, 0.0007234500000000 ] - [ -0.0003496700000000, 0.0000000000000000, -0.0000492900000000 ] - [ -0.0001117400000000, 0.0000000000000000, -0.0013855000000000 ] - [ -0.0003547100000000, 0.0000000000000000, -0.0000698100000000 ] - [ 0.0000471500000000, 0.0002909700000000, -0.0000120000000000 ] - [ 0.0000471500000000, -0.0002909700000000, -0.0000120000000000 ] - [ -0.0001051900000000, 0.0000237800000000, 0.0003787900000000 ] - [ -0.0001051900000000, -0.0000237800000000, 0.0003787900000000 ] - [ 0.0032796600000000, 0.0000000000000000, 0.0003107300000000 ] - [ -0.0000243100000000, 0.0000000000000000, 0.0003590300000000 ] - [ 0.0000113700000000, 0.0000000000000000, 0.0002060600000000 ] - [ -0.0000440000000000, 0.0000000000000000, 0.0002769500000000 ] - [ 0.0044586400000000, 0.0000000000000000, 0.0054057800000000 ] - [ -0.0001047500000000, 0.0000000000000000, -0.0001936500000000 ] - [ -0.0001644200000000, 0.0000000000000000, -0.0006846600000000 ] - [ -0.0000878200000000, 0.0000000000000000, -0.0003681900000000 ] - [ 0.0004404900000000, -0.0002838100000000, -0.0000833000000000 ] - [ 0.0004404900000000, 0.0002838100000000, -0.0000833000000000 ] - [ 0.0000939100000000, -0.0000385800000000, -0.0004834400000000 ] - [ 0.0000939100000000, 0.0000385800000000, -0.0004834400000000 ] - [ -0.0501815200000000, 0.0000000000000000, 0.0015205100000000 ] - [ 0.0003043100000000, 0.0000000000000000, 0.0000199700000000 ] - [ 0.0002312700000000, 0.0000000000000000, -0.0000780500000000 ] - [ 0.0004072800000000, 0.0000000000000000, -0.0000561900000000 ] - [ -0.0005968600000000, -0.0002734200000000, 0.0002494700000000 ] - [ -0.0005968600000000, 0.0002734200000000, 0.0002494700000000 ] - [ -0.0005950300000000, -0.0001516100000000, -0.0001712500000000 ] - [ -0.0005950300000000, 0.0001516100000000, -0.0001712500000000 ] - [ -0.0001962400000000, 0.0002636200000000, -0.0000872700000000 ] - [ -0.0001962400000000, -0.0002636200000000, -0.0000872700000000 ] - [ -0.0003962200000000, 0.0000572300000000, 0.0000647000000000 ] - [ -0.0003962200000000, -0.0000572300000000, 0.0000647000000000 ] - [ 0.0019113800000000, 0.0000000000000000, 0.0001534400000000 ] - [ 0.0005968800000000, 0.0000000000000000, 0.0000911900000000 ] - [ 0.0008343900000000, 0.0000000000000000, -0.0000251100000000 ] - [ 0.0005492200000000, 0.0000000000000000, 0.0000310000000000 ] - [ 0.0015725600000000, 0.0010778800000000, 0.0010948900000000 ] - [ -0.0002246300000000, 0.0001492300000000, 0.0002149800000000 ] - [ -0.0002287200000000, -0.0001065700000000, 0.0004590600000000 ] - [ -0.0002807300000000, 0.0000529100000000, 0.0002904300000000 ] - [ 0.0004773200000000, 0.0000464100000000, 0.0002067600000000 ] - [ 0.0019722900000000, -0.0010540400000000, 0.0013356500000000 ] - [ 0.0004688600000000, -0.0000208100000000, 0.0002693800000000 ] - [ 0.0006997300000000, -0.0000220600000000, 0.0003946600000000 ] - [ -0.0007876500000000, -0.0000650300000000, -0.0005051600000000 ] - [ 0.0001302300000000, 0.0000227600000000, -0.0002779400000000 ] - [ 0.0001781700000000, -0.0000130300000000, -0.0001586500000000 ] - [ 0.0002593800000000, 0.0000034800000000, -0.0002000600000000 ] - [ -0.0005395700000000, -0.0003294700000000, 0.0002633900000000 ] - [ -0.0004221400000000, 0.0000856300000000, -0.0001600200000000 ] - [ -0.0008745500000000, -0.0003797400000000, -0.0006322000000000 ] - [ -0.0004233400000000, 0.0000255200000000, -0.0002881200000000 ] - [ 0.0019722900000000, 0.0010540400000000, 0.0013356500000000 ] - [ 0.0004773200000000, -0.0000464100000000, 0.0002067600000000 ] - [ 0.0006997300000000, 0.0000220600000000, 0.0003946600000000 ] - [ 0.0004688600000000, 0.0000208100000000, 0.0002693800000000 ] - [ 0.0015725600000000, -0.0010778800000000, 0.0010948900000000 ] - [ -0.0002246300000000, -0.0001492300000000, 0.0002149800000000 ] - [ -0.0002287200000000, 0.0001065700000000, 0.0004590600000000 ] - [ -0.0002807300000000, -0.0000529100000000, 0.0002904300000000 ] - [ -0.0005395700000000, 0.0003294700000000, 0.0002633900000000 ] - [ -0.0004221400000000, -0.0000856300000000, -0.0001600200000000 ] - [ -0.0008745500000000, 0.0003797400000000, -0.0006322000000000 ] - [ -0.0004233400000000, -0.0000255200000000, -0.0002881200000000 ] - [ 0.0001302300000000, -0.0000227600000000, -0.0002779400000000 ] - [ -0.0007876500000000, 0.0000650300000000, -0.0005051600000000 ] - [ 0.0002593800000000, -0.0000034800000000, -0.0002000600000000 ] - [ 0.0001781700000000, 0.0000130300000000, -0.0001586500000000 ] - [ -0.0042010900000000, 0.0000000000000000, 0.0025837500000000 ] - [ -0.0005586000000000, 0.0000000000000000, 0.0001625700000000 ] - [ -0.0011456700000000, 0.0000000000000000, -0.0000814900000000 ] - [ -0.0004932900000000, 0.0000000000000000, 0.0002176800000000 ] - [ 0.0011134700000000, -0.0019602200000000, 0.0003852100000000 ] - [ 0.0011134700000000, 0.0019602200000000, 0.0003852100000000 ] - [ 0.0005495300000000, -0.0001237200000000, 0.0002053400000000 ] - [ 0.0005495300000000, 0.0001237200000000, 0.0002053400000000 ] - [ 0.0000772200000000, 0.0001207600000000, -0.0005757400000000 ] - [ 0.0000772200000000, -0.0001207600000000, -0.0005757400000000 ] - [ -0.0000708100000000, 0.0008935400000000, 0.0003905400000000 ] - [ -0.0000708100000000, -0.0008935400000000, 0.0003905400000000 ] - [ 0.0327148700000000, 0.0000000000000000, -0.0035375500000000 ] - [ -0.0002941000000000, 0.0000000000000000, -0.0003014300000000 ] - [ -0.0002154400000000, 0.0000000000000000, -0.0000322600000000 ] - [ -0.0004104900000000, 0.0000000000000000, -0.0001208900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002461900000000, -0.0028501900000000, 0.0025032900000000 ] - [ 0.0001313700000000, 0.0000462500000000, 0.0001226800000000 ] - [ 0.0001417000000000, -0.0002553900000000, 0.0000984300000000 ] - [ 0.0000292100000000, -0.0001488600000000, 0.0001183900000000 ] - [ -0.0008322400000000, 0.0011589900000000, 0.0009327900000000 ] - [ 0.0000151500000000, -0.0000192100000000, 0.0000826700000000 ] - [ -0.0000174500000000, 0.0002123700000000, 0.0000966000000000 ] - [ 0.0000045100000000, 0.0001203600000000, 0.0000924100000000 ] - [ 0.0000025700000000, -0.0004842200000000, -0.0002314100000000 ] - [ -0.0004188500000000, 0.0021142000000000, -0.0002457000000000 ] - [ 0.0000153700000000, -0.0002049500000000, -0.0000782100000000 ] - [ 0.0000294700000000, -0.0001145100000000, -0.0000187200000000 ] - [ -0.0003501300000000, 0.0001904100000000, -0.0001609700000000 ] - [ -0.0000810800000000, 0.0002332500000000, -0.0001365800000000 ] - [ -0.0004070000000000, -0.0000726100000000, 0.0001937300000000 ] - [ -0.0001011900000000, 0.0003215500000000, -0.0000853200000000 ] - [ -0.0004188500000000, -0.0021142000000000, -0.0002457000000000 ] - [ 0.0000025700000000, 0.0004842200000000, -0.0002314100000000 ] - [ 0.0000294700000000, 0.0001145100000000, -0.0000187200000000 ] - [ 0.0000153700000000, 0.0002049500000000, -0.0000782100000000 ] - [ -0.0003501300000000, -0.0001904100000000, -0.0001609700000000 ] - [ -0.0000810800000000, -0.0002332500000000, -0.0001365800000000 ] - [ -0.0004070000000000, 0.0000726100000000, 0.0001937300000000 ] - [ -0.0001011900000000, -0.0003215500000000, -0.0000853200000000 ] - [ 0.0002461900000000, 0.0028501900000000, 0.0025032900000000 ] - [ 0.0001313700000000, -0.0000462500000000, 0.0001226800000000 ] - [ 0.0001417000000000, 0.0002553900000000, 0.0000984300000000 ] - [ 0.0000292100000000, 0.0001488600000000, 0.0001183900000000 ] - [ 0.0000151500000000, 0.0000192100000000, 0.0000826700000000 ] - [ -0.0008322400000000, -0.0011589900000000, 0.0009327900000000 ] - [ 0.0000045100000000, -0.0001203600000000, 0.0000924100000000 ] - [ -0.0000174500000000, -0.0002123700000000, 0.0000966000000000 ] - [ -0.0053399200000000, 0.0000000000000000, 0.0047787900000000 ] - [ -0.0003746000000000, 0.0000000000000000, 0.0000625400000000 ] - [ -0.0003980700000000, 0.0000000000000000, -0.0001087600000000 ] - [ -0.0003451800000000, 0.0000000000000000, 0.0000683000000000 ] - [ -0.0001334100000000, 0.0000197600000000, -0.0000753700000000 ] - [ -0.0001334100000000, -0.0000197600000000, -0.0000753700000000 ] - [ 0.0001098100000000, -0.0000275000000000, 0.0000513500000000 ] - [ 0.0001098100000000, 0.0000275000000000, 0.0000513500000000 ] - [ 0.0011593400000000, 0.0001672800000000, -0.0003394700000000 ] - [ 0.0011593400000000, -0.0001672800000000, -0.0003394700000000 ] - [ 0.0004077600000000, -0.0000072500000000, -0.0000285400000000 ] - [ 0.0004077600000000, 0.0000072500000000, -0.0000285400000000 ] - [ -0.0004024500000000, 0.0000000000000000, -0.0008293100000000 ] - [ -0.0002545600000000, 0.0000000000000000, -0.0000592100000000 ] - [ -0.0004810100000000, 0.0000000000000000, 0.0012821800000000 ] - [ -0.0002490700000000, 0.0000000000000000, -0.0000389500000000 ] - [ 0.0000779000000000, -0.0002915500000000, 0.0006208000000000 ] - [ 0.0000779000000000, 0.0002915500000000, 0.0006208000000000 ] - [ 0.0002273500000000, -0.0000257800000000, 0.0002272400000000 ] - [ 0.0002273500000000, 0.0000257800000000, 0.0002272400000000 ] - [ -0.0034577400000000, 0.0000000000000000, 0.0002882200000000 ] - [ -0.0001016000000000, 0.0000000000000000, 0.0002492200000000 ] - [ -0.0001369600000000, 0.0000000000000000, 0.0004011800000000 ] - [ -0.0000821200000000, 0.0000000000000000, 0.0003308000000000 ] - [ -0.0045250400000000, 0.0000000000000000, -0.0059218900000000 ] - [ -0.0000221000000000, 0.0000000000000000, -0.0004143900000000 ] - [ 0.0000367000000000, 0.0000000000000000, 0.0000745800000000 ] - [ -0.0000386600000000, 0.0000000000000000, -0.0002404000000000 ] - [ -0.0003133700000000, 0.0002843600000000, -0.0005250400000000 ] - [ -0.0003133700000000, -0.0002843600000000, -0.0005250400000000 ] - [ 0.0000325900000000, 0.0000387400000000, -0.0001246800000000 ] - [ 0.0000325900000000, -0.0000387400000000, -0.0001246800000000 ] - [ 0.0495326400000000, 0.0000000000000000, -0.0010693100000000 ] - [ 0.0006291500000000, 0.0000000000000000, -0.0001015200000000 ] - [ 0.0007023000000000, 0.0000000000000000, -0.0000045400000000 ] - [ 0.0005265300000000, 0.0000000000000000, -0.0000260400000000 ] - [ -0.0003366200000000, 0.0002739300000000, -0.0003318100000000 ] - [ -0.0003366200000000, -0.0002739300000000, -0.0003318100000000 ] - [ -0.0003347900000000, 0.0001491800000000, 0.0000878800000000 ] - [ -0.0003347900000000, -0.0001491800000000, 0.0000878800000000 ] - [ -0.0007404800000000, -0.0002612700000000, 0.0001687900000000 ] - [ -0.0007404800000000, 0.0002612700000000, 0.0001687900000000 ] - [ -0.0005392900000000, -0.0000568400000000, 0.0000171600000000 ] - [ -0.0005392900000000, 0.0000568400000000, 0.0000171600000000 ] - [ -0.0009759500000000, 0.0000000000000000, -0.0000674600000000 ] - [ 0.0003371900000000, 0.0000000000000000, -0.0000088900000000 ] - [ 0.0001010300000000, 0.0000000000000000, 0.0001058300000000 ] - [ 0.0003849100000000, 0.0000000000000000, 0.0000510000000000 ] - [ -0.0022813800000000, -0.0011280600000000, -0.0006754600000000 ] - [ -0.0004437900000000, -0.0001327500000000, 0.0002580100000000 ] - [ -0.0004393900000000, 0.0001226500000000, 0.0000162000000000 ] - [ -0.0003868000000000, -0.0000365100000000, 0.0001839600000000 ] - [ 0.0001893900000000, -0.0000606500000000, 0.0002675000000000 ] - [ -0.0013118800000000, 0.0010340000000000, -0.0008586300000000 ] - [ 0.0001976500000000, 0.0000046600000000, 0.0002045200000000 ] - [ -0.0000331000000000, 0.0000056900000000, 0.0000787400000000 ] - [ 0.0014514200000000, 0.0000746800000000, 0.0000296300000000 ] - [ 0.0005361400000000, -0.0000057600000000, -0.0001961700000000 ] - [ 0.0004883600000000, 0.0000287100000000, -0.0003148900000000 ] - [ 0.0004072700000000, 0.0000127400000000, -0.0002735300000000 ] - [ -0.0001258900000000, 0.0003096000000000, -0.0007332100000000 ] - [ -0.0002447000000000, -0.0001011900000000, -0.0003135900000000 ] - [ 0.0002080800000000, 0.0003614500000000, 0.0001561200000000 ] - [ -0.0002432400000000, -0.0000414800000000, -0.0001860800000000 ] - [ -0.0013118800000000, -0.0010340000000000, -0.0008586300000000 ] - [ 0.0001893900000000, 0.0000606500000000, 0.0002675000000000 ] - [ -0.0000331000000000, -0.0000056900000000, 0.0000787400000000 ] - [ 0.0001976500000000, -0.0000046600000000, 0.0002045200000000 ] - [ -0.0022813800000000, 0.0011280600000000, -0.0006754600000000 ] - [ -0.0004437900000000, 0.0001327500000000, 0.0002580100000000 ] - [ -0.0004393900000000, -0.0001226500000000, 0.0000162000000000 ] - [ -0.0003868000000000, 0.0000365100000000, 0.0001839600000000 ] - [ -0.0001258900000000, -0.0003096000000000, -0.0007332100000000 ] - [ -0.0002447000000000, 0.0001011900000000, -0.0003135900000000 ] - [ 0.0002080800000000, -0.0003614500000000, 0.0001561200000000 ] - [ -0.0002432400000000, 0.0000414800000000, -0.0001860800000000 ] - [ 0.0005361400000000, 0.0000057600000000, -0.0001961700000000 ] - [ 0.0014514200000000, -0.0000746800000000, 0.0000296300000000 ] - [ 0.0004072700000000, -0.0000127400000000, -0.0002735300000000 ] - [ 0.0004883600000000, -0.0000287100000000, -0.0003148900000000 ] - [ 0.0033151900000000, 0.0000000000000000, -0.0022043300000000 ] - [ -0.0003357800000000, 0.0000000000000000, 0.0002434200000000 ] - [ 0.0002469600000000, 0.0000000000000000, 0.0004898000000000 ] - [ -0.0004005800000000, 0.0000000000000000, 0.0001889000000000 ] - [ -0.0002076700000000, 0.0019586800000000, 0.0000217600000000 ] - [ -0.0002076700000000, -0.0019586800000000, 0.0000217600000000 ] - [ 0.0003447700000000, 0.0001243800000000, 0.0002038800000000 ] - [ 0.0003447700000000, -0.0001243800000000, 0.0002038800000000 ] - [ 0.0008134900000000, -0.0001234200000000, 0.0001706400000000 ] - [ 0.0008134900000000, 0.0001234200000000, 0.0001706400000000 ] - [ 0.0009587500000000, -0.0008959600000000, -0.0007998900000000 ] - [ 0.0009587500000000, 0.0008959600000000, -0.0007998900000000 ] - [ -0.0319401000000000, 0.0000000000000000, 0.0026972800000000 ] - [ -0.0005973500000000, 0.0000000000000000, -0.0001053300000000 ] - [ -0.0006750400000000, 0.0000000000000000, -0.0003711400000000 ] - [ -0.0004824400000000, 0.0000000000000000, -0.0002844200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020073300000000, 0.0008301700000000, -0.0020682700000000 ] - [ -0.0000599300000000, 0.0002716300000000, 0.0001245500000000 ] - [ 0.0000983600000000, -0.0003487900000000, 0.0003399900000000 ] - [ -0.0000300300000000, -0.0000073800000000, 0.0000317400000000 ] - [ -0.0006845000000000, 0.0001496000000000, 0.0005836600000000 ] - [ 0.0000988600000000, 0.0004291500000000, 0.0000741800000000 ] - [ -0.0000091000000000, 0.0000029200000000, 0.0000595400000000 ] - [ 0.0000425300000000, 0.0003434100000000, 0.0001624300000000 ] - [ 0.0001232000000000, 0.0002173000000000, -0.0000163600000000 ] - [ -0.0005463900000000, -0.0005662800000000, -0.0000421400000000 ] - [ 0.0000220200000000, -0.0000384900000000, -0.0001017600000000 ] - [ -0.0000036800000000, -0.0003113300000000, -0.0001294300000000 ] - [ 0.0000153100000000, -0.0000098800000000, 0.0000216600000000 ] - [ -0.0000114400000000, 0.0003665700000000, -0.0001870100000000 ] - [ 0.0000350300000000, -0.0000378300000000, -0.0001587600000000 ] - [ -0.0000356900000000, 0.0003847800000000, -0.0001139000000000 ] - [ 0.0005781800000000, -0.0002283400000000, -0.0001766100000000 ] - [ -0.0000928800000000, 0.0005641400000000, -0.0002018400000000 ] - [ 0.0000338700000000, 0.0000341800000000, -0.0000877900000000 ] - [ 0.0000080300000000, 0.0003077500000000, -0.0001158000000000 ] - [ -0.0000461800000000, -0.0003570600000000, -0.0002391800000000 ] - [ -0.0000182300000000, 0.0000206200000000, -0.0000308900000000 ] - [ -0.0000652500000000, -0.0003847300000000, -0.0000587500000000 ] - [ 0.0000058600000000, 0.0000388000000000, -0.0001036700000000 ] - [ -0.0020225200000000, 0.0011831100000000, 0.0022677800000000 ] - [ 0.0000310700000000, 0.0006172600000000, 0.0000930600000000 ] - [ -0.0001271200000000, -0.0000017700000000, -0.0001212200000000 ] - [ 0.0000005900000000, 0.0003385800000000, 0.0001864200000000 ] - [ -0.0000694800000000, 0.0000832900000000, 0.0001439700000000 ] - [ 0.0007106200000000, -0.0001968200000000, -0.0003637200000000 ] - [ -0.0000129500000000, -0.0000027300000000, 0.0000556300000000 ] - [ 0.0000387400000000, -0.0003423900000000, 0.0001584800000000 ] - [ -0.0003139300000000, 0.0001688300000000, 0.0000673700000000 ] - [ -0.0003011400000000, 0.0001748600000000, 0.0000539100000000 ] - [ -0.0003011700000000, -0.0001106800000000, 0.0000535200000000 ] - [ -0.0003012000000000, 0.0000933000000000, 0.0000540100000000 ] - [ 0.0002425500000000, 0.0000488800000000, 0.0000882500000000 ] - [ 0.0003594400000000, 0.0000494300000000, 0.0000192300000000 ] - [ 0.0002628800000000, 0.0000135000000000, -0.0000241500000000 ] - [ 0.0003397600000000, 0.0000139100000000, 0.0001321700000000 ] - [ 0.0006995300000000, 0.0008967600000000, -0.0003787900000000 ] - [ -0.0000925600000000, 0.0008912600000000, 0.0002673400000000 ] - [ 0.0002934800000000, 0.0000173900000000, -0.0000531500000000 ] - [ 0.0003092900000000, 0.0000177500000000, -0.0000543700000000 ] - [ -0.0003007000000000, -0.0004279100000000, -0.0000533200000000 ] - [ -0.0003014900000000, 0.0001582500000000, -0.0000540000000000 ] - [ -0.0003014500000000, -0.0005553000000000, -0.0000551400000000 ] - [ -0.0003014700000000, 0.0001618300000000, -0.0000538500000000 ] - [ 0.0001034800000000, 0.0002466400000000, -0.0000036600000000 ] - [ 0.0000226100000000, 0.0002476000000000, 0.0006123200000000 ] - [ 0.0003045200000000, 0.0002033500000000, 0.0006400900000000 ] - [ -0.0001768200000000, 0.0002029000000000, -0.0000307400000000 ] - [ -0.0000597600000000, -0.0006446300000000, 0.0003038300000000 ] - [ -0.0000631500000000, 0.0001772000000000, 0.0003041800000000 ] - [ -0.0000629500000000, -0.0000995400000000, 0.0003042800000000 ] - [ -0.0000629300000000, 0.0000954300000000, 0.0003041600000000 ] - [ -0.0000759300000000, -0.0014454900000000, -0.0003162600000000 ] - [ -0.0000627300000000, 0.0001863000000000, -0.0003041900000000 ] - [ -0.0000627300000000, -0.0001855800000000, -0.0003033900000000 ] - [ -0.0000628000000000, 0.0001200300000000, -0.0003039600000000 ] - [ -0.0002080600000000, 0.0002283700000000, -0.0004737600000000 ] - [ 0.0003322900000000, 0.0002275600000000, -0.0001346100000000 ] - [ 0.0000098000000000, -0.0000045400000000, -0.0001947400000000 ] - [ 0.0001159400000000, -0.0000041900000000, -0.0004127100000000 ] - [ 0.0005951000000000, -0.0182114100000000, -0.0000561200000000 ] - [ 0.0004675000000000, 0.0002695300000000, -0.0000406900000000 ] - [ 0.0004673400000000, -0.0001450500000000, -0.0000407100000000 ] - [ 0.0004672400000000, 0.0001114800000000, -0.0000408200000000 ] - [ -0.0006176100000000, 0.0002360500000000, -0.0003597700000000 ] - [ -0.0003167300000000, 0.0002354100000000, 0.0002765400000000 ] - [ -0.0007417700000000, 0.0002361400000000, 0.0001458300000000 ] - [ -0.0001944300000000, 0.0002353100000000, -0.0002272000000000 ] - [ -0.0002044800000000, 0.0000793100000000, -0.0000415000000000 ] - [ -0.0007292400000000, 0.0000804600000000, 0.0001235200000000 ] - [ -0.0004099000000000, 0.0000022400000000, 0.0000895800000000 ] - [ -0.0005239800000000, 0.0000027600000000, -0.0000077000000000 ] - [ 0.0004659500000000, -0.0001766300000000, 0.0000403700000000 ] - [ 0.0004672000000000, 0.0001340600000000, 0.0000410700000000 ] - [ 0.0004671100000000, -0.0001295300000000, 0.0000413600000000 ] - [ 0.0004673100000000, 0.0001017700000000, 0.0000411600000000 ] - [ 0.0016093400000000, 0.0033903300000000, 0.0025104800000000 ] - [ -0.0002229700000000, -0.0003415200000000, 0.0002864700000000 ] - [ -0.0003738300000000, 0.0001354600000000, 0.0003208400000000 ] - [ -0.0003249000000000, -0.0001182000000000, 0.0001901200000000 ] - [ 0.0003286000000000, -0.0003528500000000, 0.0001193100000000 ] - [ -0.0002063500000000, 0.0028574600000000, -0.0020060700000000 ] - [ 0.0003448500000000, -0.0001754500000000, 0.0003215400000000 ] - [ 0.0002588100000000, 0.0001422100000000, -0.0000327400000000 ] - [ 0.0003332600000000, 0.0001940600000000, -0.0002368500000000 ] - [ 0.0003365900000000, -0.0001681200000000, -0.0002123100000000 ] - [ 0.0003390900000000, 0.0000927200000000, -0.0002482200000000 ] - [ 0.0003276000000000, -0.0000765400000000, -0.0002285700000000 ] - [ -0.0004751000000000, 0.0001400500000000, -0.0001002900000000 ] - [ -0.0002917100000000, -0.0001607100000000, -0.0002917700000000 ] - [ -0.0004280600000000, 0.0001397400000000, -0.0003236700000000 ] - [ -0.0002958800000000, -0.0001501000000000, -0.0002052800000000 ] - [ 0.0008881400000000, 0.0029549000000000, 0.0025912600000000 ] - [ 0.0003382000000000, -0.0003359500000000, 0.0003541800000000 ] - [ 0.0004077300000000, 0.0001589200000000, 0.0005061000000000 ] - [ 0.0003219100000000, -0.0001595300000000, 0.0001525200000000 ] - [ -0.0023648500000000, 0.0034583900000000, -0.0021259300000000 ] - [ -0.0004432500000000, -0.0003568700000000, 0.0001880100000000 ] - [ -0.0002926000000000, 0.0001198800000000, 0.0001525500000000 ] - [ -0.0003417400000000, -0.0001342200000000, 0.0002835200000000 ] - [ -0.0001917000000000, 0.0001541400000000, -0.0003755500000000 ] - [ -0.0003750100000000, -0.0001442200000000, -0.0001820800000000 ] - [ -0.0002376000000000, 0.0001532300000000, -0.0001485600000000 ] - [ -0.0003710500000000, -0.0001338700000000, -0.0002684000000000 ] - [ 0.0003308100000000, -0.0001839200000000, -0.0002613200000000 ] - [ 0.0003359600000000, 0.0001751700000000, -0.0002361100000000 ] - [ 0.0003394400000000, -0.0000924900000000, -0.0002452900000000 ] - [ 0.0003280600000000, 0.0000762200000000, -0.0002256900000000 ] - [ -0.0004453200000000, 0.0015225700000000, 0.0002049100000000 ] - [ -0.0004460800000000, -0.0006063500000000, 0.0002030600000000 ] - [ -0.0004463000000000, 0.0005258000000000, 0.0002026300000000 ] - [ -0.0004463000000000, -0.0004432000000000, 0.0002031500000000 ] - [ -0.0006452600000000, -0.0012610500000000, 0.0006035600000000 ] - [ 0.0015323800000000, -0.0012672800000000, -0.0001934500000000 ] - [ 0.0003622100000000, -0.0000905800000000, -0.0001345200000000 ] - [ 0.0005303300000000, -0.0000912600000000, 0.0005393500000000 ] - [ 0.0007468100000000, -0.0000895800000000, 0.0002698400000000 ] - [ 0.0001481700000000, -0.0000906500000000, -0.0006740700000000 ] - [ 0.0008309500000000, -0.0003195800000000, -0.0005572300000000 ] - [ 0.0000650100000000, -0.0003197300000000, 0.0001507000000000 ] - [ -0.0005010000000000, 0.0044730600000000, -0.0002013200000000 ] - [ -0.0004470800000000, -0.0009377700000000, -0.0002028100000000 ] - [ -0.0004470100000000, 0.0005475700000000, -0.0002035500000000 ] - [ -0.0004466900000000, -0.0003851000000000, -0.0002032200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0024402100000000, -0.0031631400000000, 0.0021813100000000 ] - [ 0.0000301600000000, -0.0000133500000000, 0.0000705900000000 ] - [ 0.0001603300000000, -0.0001340400000000, 0.0004685700000000 ] - [ -0.0000047000000000, -0.0002636700000000, 0.0001844900000000 ] - [ -0.0004414100000000, 0.0005790100000000, 0.0000912500000000 ] - [ 0.0000212300000000, 0.0000467300000000, -0.0000023400000000 ] - [ 0.0000341800000000, 0.0001244800000000, 0.0002625300000000 ] - [ 0.0000102500000000, 0.0002325700000000, 0.0002067900000000 ] - [ -0.0000631300000000, -0.0003326700000000, -0.0003217100000000 ] - [ -0.0001289100000000, 0.0002591000000000, -0.0007588300000000 ] - [ 0.0000475000000000, -0.0001231000000000, 0.0000165500000000 ] - [ 0.0000810600000000, -0.0001617000000000, 0.0001053800000000 ] - [ 0.0000089400000000, 0.0002222100000000, -0.0000537400000000 ] - [ -0.0000165700000000, 0.0001084100000000, -0.0000817400000000 ] - [ -0.0001434500000000, 0.0000207600000000, -0.0000222100000000 ] - [ -0.0000459200000000, 0.0002787300000000, -0.0001102200000000 ] - [ -0.0001289100000000, -0.0002591000000000, -0.0007588300000000 ] - [ -0.0000631300000000, 0.0003326700000000, -0.0003217100000000 ] - [ 0.0000810600000000, 0.0001617000000000, 0.0001053800000000 ] - [ 0.0000475000000000, 0.0001231000000000, 0.0000165500000000 ] - [ 0.0000089400000000, -0.0002222100000000, -0.0000537400000000 ] - [ -0.0000165700000000, -0.0001084100000000, -0.0000817400000000 ] - [ -0.0001434500000000, -0.0000207600000000, -0.0000222100000000 ] - [ -0.0000459200000000, -0.0002787300000000, -0.0001102200000000 ] - [ -0.0024402100000000, 0.0031631400000000, 0.0021813100000000 ] - [ 0.0000301600000000, 0.0000133500000000, 0.0000705900000000 ] - [ 0.0001603300000000, 0.0001340400000000, 0.0004685700000000 ] - [ -0.0000047000000000, 0.0002636700000000, 0.0001844900000000 ] - [ 0.0000212300000000, -0.0000467300000000, -0.0000023400000000 ] - [ -0.0004414100000000, -0.0005790100000000, 0.0000912500000000 ] - [ 0.0000102500000000, -0.0002325700000000, 0.0002067900000000 ] - [ 0.0000341800000000, -0.0001244800000000, 0.0002625300000000 ] - [ -0.0008618000000000, 0.0000000000000000, 0.0008223000000000 ] - [ -0.0003130200000000, 0.0000000000000000, 0.0000185800000000 ] - [ -0.0003167400000000, 0.0000000000000000, 0.0002764800000000 ] - [ -0.0003133400000000, 0.0000000000000000, 0.0001003500000000 ] - [ 0.0001714700000000, 0.0000827200000000, -0.0001057900000000 ] - [ 0.0001714700000000, -0.0000827200000000, -0.0001057900000000 ] - [ 0.0003310800000000, -0.0000342500000000, 0.0001815700000000 ] - [ 0.0003310800000000, 0.0000342500000000, 0.0001815700000000 ] - [ 0.0004992700000000, -0.0000183500000000, -0.0006363800000000 ] - [ 0.0004992700000000, 0.0000183500000000, -0.0006363800000000 ] - [ 0.0002525200000000, 0.0000261600000000, 0.0001498300000000 ] - [ 0.0002525200000000, -0.0000261600000000, 0.0001498300000000 ] - [ 0.0001605700000000, 0.0000000000000000, 0.0005446400000000 ] - [ -0.0002724000000000, 0.0000000000000000, -0.0000270400000000 ] - [ -0.0013491300000000, 0.0000000000000000, 0.0010593700000000 ] - [ -0.0003121300000000, 0.0000000000000000, -0.0000735300000000 ] - [ -0.0000023400000000, -0.0003719000000000, 0.0005590300000000 ] - [ -0.0000023400000000, 0.0003719000000000, 0.0005590300000000 ] - [ 0.0003138600000000, 0.0002930800000000, 0.0005385900000000 ] - [ 0.0003138600000000, -0.0002930800000000, 0.0005385900000000 ] - [ -0.0000511900000000, 0.0000000000000000, -0.0005914400000000 ] - [ -0.0000653600000000, 0.0000000000000000, 0.0001602000000000 ] - [ -0.0001198300000000, 0.0000000000000000, 0.0006641800000000 ] - [ -0.0000729800000000, 0.0000000000000000, 0.0004327900000000 ] - [ 0.0052160700000000, 0.0000000000000000, 0.0007445100000000 ] - [ -0.0000434400000000, 0.0000000000000000, -0.0004645700000000 ] - [ -0.0000841100000000, 0.0000000000000000, 0.0001985900000000 ] - [ -0.0000656800000000, 0.0000000000000000, -0.0001646200000000 ] - [ 0.0002328300000000, -0.0001627900000000, -0.0003489400000000 ] - [ 0.0002328300000000, 0.0001627900000000, -0.0003489400000000 ] - [ 0.0000068700000000, 0.0000431600000000, -0.0001373100000000 ] - [ 0.0000068700000000, -0.0000431600000000, -0.0001373100000000 ] - [ 0.0017397300000000, 0.0000000000000000, -0.0241560400000000 ] - [ 0.0005282800000000, 0.0000000000000000, -0.0001498500000000 ] - [ 0.0004307300000000, 0.0000000000000000, 0.0002311700000000 ] - [ 0.0004523000000000, 0.0000000000000000, 0.0000510800000000 ] - [ -0.0003377600000000, -0.0001867000000000, 0.0001034600000000 ] - [ -0.0003377600000000, 0.0001867000000000, 0.0001034600000000 ] - [ -0.0007593200000000, 0.0003188800000000, 0.0001035200000000 ] - [ -0.0007593200000000, -0.0003188800000000, 0.0001035200000000 ] - [ -0.0005954900000000, -0.0000830200000000, -0.0000008400000000 ] - [ -0.0005954900000000, 0.0000830200000000, -0.0000008400000000 ] - [ -0.0004434600000000, 0.0000486700000000, 0.0001427800000000 ] - [ -0.0004434600000000, -0.0000486700000000, 0.0001427800000000 ] - [ 0.0003560700000000, 0.0000000000000000, -0.0002170700000000 ] - [ 0.0004173100000000, 0.0000000000000000, -0.0000427000000000 ] - [ 0.0005327000000000, 0.0000000000000000, 0.0002073800000000 ] - [ 0.0004776400000000, 0.0000000000000000, 0.0001113200000000 ] - [ 0.0013813800000000, 0.0025485800000000, 0.0029452500000000 ] - [ -0.0003579200000000, 0.0000879200000000, 0.0003421700000000 ] - [ -0.0002840000000000, 0.0001173000000000, -0.0001334000000000 ] - [ -0.0003265800000000, -0.0000666700000000, 0.0001177500000000 ] - [ 0.0002935000000000, -0.0001697100000000, 0.0003714500000000 ] - [ 0.0007704000000000, -0.0021806300000000, 0.0034288800000000 ] - [ 0.0003173500000000, 0.0000690600000000, 0.0001134400000000 ] - [ 0.0002733300000000, -0.0000953100000000, -0.0002054000000000 ] - [ 0.0004768200000000, 0.0000123300000000, 0.0000269600000000 ] - [ 0.0003728400000000, -0.0000296400000000, -0.0001147400000000 ] - [ 0.0003317000000000, 0.0000141800000000, -0.0004193900000000 ] - [ 0.0003326200000000, 0.0000383300000000, -0.0003399900000000 ] - [ -0.0001567600000000, 0.0000617600000000, -0.0004889500000000 ] - [ -0.0002966500000000, -0.0000849200000000, -0.0003067700000000 ] - [ -0.0005221100000000, -0.0002592700000000, -0.0002436600000000 ] - [ -0.0003362000000000, 0.0000713900000000, -0.0001707000000000 ] - [ 0.0007704000000000, 0.0021806300000000, 0.0034288800000000 ] - [ 0.0002935000000000, 0.0001697100000000, 0.0003714500000000 ] - [ 0.0002733300000000, 0.0000953100000000, -0.0002054000000000 ] - [ 0.0003173500000000, -0.0000690600000000, 0.0001134400000000 ] - [ 0.0013813800000000, -0.0025485800000000, 0.0029452500000000 ] - [ -0.0003579200000000, -0.0000879200000000, 0.0003421700000000 ] - [ -0.0002840000000000, -0.0001173000000000, -0.0001334000000000 ] - [ -0.0003265800000000, 0.0000666700000000, 0.0001177500000000 ] - [ -0.0001567600000000, -0.0000617600000000, -0.0004889500000000 ] - [ -0.0002966500000000, 0.0000849200000000, -0.0003067700000000 ] - [ -0.0005221100000000, 0.0002592700000000, -0.0002436600000000 ] - [ -0.0003362000000000, -0.0000713900000000, -0.0001707000000000 ] - [ 0.0003728400000000, 0.0000296400000000, -0.0001147400000000 ] - [ 0.0004768200000000, -0.0000123300000000, 0.0000269600000000 ] - [ 0.0003326200000000, -0.0000383300000000, -0.0003399900000000 ] - [ 0.0003317000000000, -0.0000141800000000, -0.0004193900000000 ] - [ 0.0016905600000000, 0.0000000000000000, 0.0006724600000000 ] - [ -0.0003815400000000, 0.0000000000000000, 0.0003948200000000 ] - [ -0.0009017000000000, 0.0000000000000000, -0.0005047600000000 ] - [ -0.0004694900000000, 0.0000000000000000, 0.0000109300000000 ] - [ 0.0007062600000000, 0.0014416400000000, 0.0010531300000000 ] - [ 0.0007062600000000, -0.0014416400000000, 0.0010531300000000 ] - [ 0.0003869600000000, -0.0002502000000000, -0.0003407800000000 ] - [ 0.0003869600000000, 0.0002502000000000, -0.0003407800000000 ] - [ 0.0002649400000000, 0.0001839000000000, -0.0004579200000000 ] - [ 0.0002649400000000, -0.0001839000000000, -0.0004579200000000 ] - [ 0.0008229600000000, -0.0004871700000000, -0.0002800400000000 ] - [ 0.0008229600000000, 0.0004871700000000, -0.0002800400000000 ] - [ -0.0070338100000000, 0.0000000000000000, 0.0058548000000000 ] - [ -0.0004768000000000, 0.0000000000000000, 0.0000731900000000 ] - [ -0.0004980800000000, 0.0000000000000000, -0.0011326300000000 ] - [ -0.0004588200000000, 0.0000000000000000, -0.0004718500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0024461200000000, 0.0028492500000000, -0.0019873400000000 ] - [ -0.0000597200000000, -0.0003320400000000, 0.0001476000000000 ] - [ -0.0001890300000000, -0.0002120700000000, -0.0002496900000000 ] - [ -0.0000248900000000, -0.0000826000000000, 0.0000336000000000 ] - [ 0.0004693300000000, -0.0002311200000000, 0.0001261700000000 ] - [ 0.0000083100000000, 0.0002988200000000, 0.0002198100000000 ] - [ -0.0000049900000000, 0.0002215900000000, -0.0000440000000000 ] - [ 0.0000191200000000, 0.0001135600000000, 0.0000115700000000 ] - [ 0.0000927800000000, -0.0000141800000000, 0.0001034900000000 ] - [ 0.0001557200000000, -0.0005967200000000, 0.0005396500000000 ] - [ -0.0000177100000000, -0.0002227800000000, -0.0002342600000000 ] - [ -0.0000511000000000, -0.0001841700000000, -0.0003228000000000 ] - [ -0.0000396100000000, 0.0001242500000000, -0.0001635600000000 ] - [ -0.0000131000000000, 0.0002374600000000, -0.0001362700000000 ] - [ 0.0001129800000000, 0.0003244900000000, -0.0001959300000000 ] - [ 0.0000161800000000, 0.0000676000000000, -0.0001080400000000 ] - [ 0.0001557200000000, 0.0005967200000000, 0.0005396500000000 ] - [ 0.0000927800000000, 0.0000141800000000, 0.0001034900000000 ] - [ -0.0000511000000000, 0.0001841700000000, -0.0003228000000000 ] - [ -0.0000177100000000, 0.0002227800000000, -0.0002342600000000 ] - [ -0.0000396100000000, -0.0001242500000000, -0.0001635600000000 ] - [ -0.0000131000000000, -0.0002374600000000, -0.0001362700000000 ] - [ 0.0001129800000000, -0.0003244900000000, -0.0001959300000000 ] - [ 0.0000161800000000, -0.0000676000000000, -0.0001080400000000 ] - [ 0.0024461200000000, -0.0028492500000000, -0.0019873400000000 ] - [ -0.0000597200000000, 0.0003320400000000, 0.0001476000000000 ] - [ -0.0001890300000000, 0.0002120700000000, -0.0002496900000000 ] - [ -0.0000248900000000, 0.0000826000000000, 0.0000336000000000 ] - [ 0.0000083100000000, -0.0002988200000000, 0.0002198100000000 ] - [ 0.0004693300000000, 0.0002311200000000, 0.0001261700000000 ] - [ 0.0000191200000000, -0.0001135600000000, 0.0000115700000000 ] - [ -0.0000049900000000, -0.0002215900000000, -0.0000440000000000 ] - [ 0.0002293600000000, 0.0000000000000000, -0.0006898600000000 ] - [ -0.0002905400000000, 0.0000000000000000, 0.0000898100000000 ] - [ -0.0002867300000000, 0.0000000000000000, -0.0001680300000000 ] - [ -0.0002900600000000, 0.0000000000000000, 0.0000080700000000 ] - [ 0.0004311800000000, -0.0000828400000000, 0.0002130700000000 ] - [ 0.0004311800000000, 0.0000828400000000, 0.0002130700000000 ] - [ 0.0002725600000000, 0.0000340600000000, -0.0000726700000000 ] - [ 0.0002725600000000, -0.0000340600000000, -0.0000726700000000 ] - [ 0.0001047200000000, 0.0000155100000000, 0.0005270800000000 ] - [ 0.0001047200000000, -0.0000155100000000, 0.0005270800000000 ] - [ 0.0003508800000000, -0.0000261100000000, -0.0002578700000000 ] - [ 0.0003508800000000, 0.0000261100000000, -0.0002578700000000 ] - [ -0.0007648900000000, 0.0000000000000000, -0.0006534500000000 ] - [ -0.0003313800000000, 0.0000000000000000, -0.0000812600000000 ] - [ 0.0007342400000000, 0.0000000000000000, -0.0011523100000000 ] - [ -0.0002917300000000, 0.0000000000000000, -0.0000352900000000 ] - [ 0.0001284100000000, 0.0003726300000000, 0.0000495400000000 ] - [ 0.0001284100000000, -0.0003726300000000, 0.0000495400000000 ] - [ -0.0001858700000000, -0.0002918200000000, 0.0000705800000000 ] - [ -0.0001858700000000, 0.0002918200000000, 0.0000705800000000 ] - [ -0.0000725300000000, 0.0000000000000000, 0.0011962900000000 ] - [ -0.0000605600000000, 0.0000000000000000, 0.0004473500000000 ] - [ -0.0000064600000000, 0.0000000000000000, -0.0000546900000000 ] - [ -0.0000530100000000, 0.0000000000000000, 0.0001757500000000 ] - [ -0.0052859100000000, 0.0000000000000000, -0.0013434200000000 ] - [ -0.0000824800000000, 0.0000000000000000, -0.0001446300000000 ] - [ -0.0000414400000000, 0.0000000000000000, -0.0008052300000000 ] - [ -0.0000601800000000, 0.0000000000000000, -0.0004432100000000 ] - [ -0.0001078800000000, 0.0001630400000000, -0.0002595200000000 ] - [ -0.0001078800000000, -0.0001630400000000, -0.0002595200000000 ] - [ 0.0001186700000000, -0.0000430500000000, -0.0004705200000000 ] - [ 0.0001186700000000, 0.0000430500000000, -0.0004705200000000 ] - [ -0.0008415000000000, 0.0000000000000000, 0.0239126300000000 ] - [ 0.0004063900000000, 0.0000000000000000, 0.0000675200000000 ] - [ 0.0005040400000000, 0.0000000000000000, -0.0003121100000000 ] - [ 0.0004820300000000, 0.0000000000000000, -0.0001327800000000 ] - [ -0.0005966400000000, 0.0001864700000000, -0.0001853600000000 ] - [ -0.0005966400000000, -0.0001864700000000, -0.0001853600000000 ] - [ -0.0001775300000000, -0.0003173800000000, -0.0001852400000000 ] - [ -0.0001775300000000, 0.0003173800000000, -0.0001852400000000 ] - [ -0.0003391300000000, 0.0000819400000000, 0.0000833100000000 ] - [ -0.0003391300000000, -0.0000819400000000, 0.0000833100000000 ] - [ -0.0004906700000000, -0.0000487200000000, -0.0000607900000000 ] - [ -0.0004906700000000, 0.0000487200000000, -0.0000607900000000 ] - [ 0.0005762900000000, 0.0000000000000000, 0.0002971300000000 ] - [ 0.0005170100000000, 0.0000000000000000, 0.0001244200000000 ] - [ 0.0004012000000000, 0.0000000000000000, -0.0001245000000000 ] - [ 0.0004570700000000, 0.0000000000000000, -0.0000289100000000 ] - [ -0.0021027700000000, -0.0025990500000000, -0.0024969000000000 ] - [ -0.0003093700000000, -0.0000716600000000, 0.0001316300000000 ] - [ -0.0003826800000000, -0.0001003100000000, 0.0006054100000000 ] - [ -0.0003402200000000, 0.0000823700000000, 0.0003556100000000 ] - [ 0.0003731800000000, 0.0001529000000000, 0.0001033000000000 ] - [ -0.0000883300000000, 0.0020490100000000, -0.0028550300000000 ] - [ 0.0003495500000000, -0.0000850800000000, 0.0003599000000000 ] - [ 0.0003932700000000, 0.0000793300000000, 0.0006784700000000 ] - [ 0.0001925400000000, 0.0000054200000000, -0.0004995300000000 ] - [ 0.0002943800000000, 0.0000454500000000, -0.0003588600000000 ] - [ 0.0003353100000000, 0.0000019700000000, -0.0000550800000000 ] - [ 0.0003342200000000, -0.0000221500000000, -0.0001342200000000 ] - [ -0.0005106900000000, -0.0000761400000000, 0.0000129000000000 ] - [ -0.0003703600000000, 0.0000686000000000, -0.0001675900000000 ] - [ -0.0001444300000000, 0.0002433300000000, -0.0002288600000000 ] - [ -0.0003308600000000, -0.0000872900000000, -0.0003027600000000 ] - [ -0.0000883300000000, -0.0020490100000000, -0.0028550300000000 ] - [ 0.0003731800000000, -0.0001529000000000, 0.0001033000000000 ] - [ 0.0003932700000000, -0.0000793300000000, 0.0006784700000000 ] - [ 0.0003495500000000, 0.0000850800000000, 0.0003599000000000 ] - [ -0.0021027700000000, 0.0025990500000000, -0.0024969000000000 ] - [ -0.0003093700000000, 0.0000716600000000, 0.0001316300000000 ] - [ -0.0003826800000000, 0.0001003100000000, 0.0006054100000000 ] - [ -0.0003402200000000, -0.0000823700000000, 0.0003556100000000 ] - [ -0.0005106900000000, 0.0000761400000000, 0.0000129000000000 ] - [ -0.0003703600000000, -0.0000686000000000, -0.0001675900000000 ] - [ -0.0001444300000000, -0.0002433300000000, -0.0002288600000000 ] - [ -0.0003308600000000, 0.0000872900000000, -0.0003027600000000 ] - [ 0.0002943800000000, -0.0000454500000000, -0.0003588600000000 ] - [ 0.0001925400000000, -0.0000054200000000, -0.0004995300000000 ] - [ 0.0003342200000000, 0.0000221500000000, -0.0001342200000000 ] - [ 0.0003353100000000, -0.0000019700000000, -0.0000550800000000 ] - [ -0.0025692600000000, 0.0000000000000000, -0.0002619900000000 ] - [ -0.0005111500000000, 0.0000000000000000, 0.0000120900000000 ] - [ 0.0000105300000000, 0.0000000000000000, 0.0009087300000000 ] - [ -0.0004236500000000, 0.0000000000000000, 0.0003942400000000 ] - [ 0.0001863500000000, -0.0014380100000000, -0.0006531700000000 ] - [ 0.0001863500000000, 0.0014380100000000, -0.0006531700000000 ] - [ 0.0005054400000000, 0.0002494400000000, 0.0007450300000000 ] - [ 0.0005054400000000, -0.0002494400000000, 0.0007450300000000 ] - [ 0.0006284500000000, -0.0001831300000000, 0.0000512900000000 ] - [ 0.0006284500000000, 0.0001831300000000, 0.0000512900000000 ] - [ 0.0000727600000000, 0.0004855200000000, -0.0001250900000000 ] - [ 0.0000727600000000, -0.0004855200000000, -0.0001250900000000 ] - [ 0.0061630800000000, 0.0000000000000000, -0.0062286900000000 ] - [ -0.0004166000000000, 0.0000000000000000, -0.0004786800000000 ] - [ -0.0003962300000000, 0.0000000000000000, 0.0007239200000000 ] - [ -0.0004345900000000, 0.0000000000000000, 0.0000649700000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001384200000000, -0.0008160400000000, 0.0002556700000000 ] - [ -0.0000297300000000, 0.0003625600000000, 0.0002134900000000 ] - [ -0.0000072100000000, -0.0002083000000000, 0.0000757800000000 ] - [ -0.0000086000000000, -0.0001363000000000, 0.0000645500000000 ] - [ 0.0002292500000000, 0.0005968800000000, 0.0003118600000000 ] - [ 0.0001633800000000, -0.0000436500000000, 0.0001468300000000 ] - [ 0.0001195500000000, 0.0003342900000000, 0.0000937300000000 ] - [ 0.0002286000000000, -0.0000470100000000, -0.0000351400000000 ] - [ -0.0000588300000000, -0.0001900400000000, -0.0001623700000000 ] - [ -0.0007355900000000, -0.0001443000000000, -0.0005162900000000 ] - [ -0.0000089700000000, -0.0001715500000000, -0.0001047900000000 ] - [ -0.0000628800000000, -0.0001681800000000, -0.0000745700000000 ] - [ -0.0004581000000000, 0.0003217000000000, -0.0013922400000000 ] - [ -0.0000385400000000, 0.0001460200000000, -0.0000926300000000 ] - [ -0.0001915100000000, 0.0000428800000000, 0.0001162000000000 ] - [ -0.0000323200000000, 0.0001947200000000, -0.0000977000000000 ] - [ -0.0002262200000000, -0.0002572300000000, -0.0001693900000000 ] - [ -0.0003408400000000, 0.0005974000000000, -0.0003334000000000 ] - [ -0.0000293000000000, 0.0001315100000000, -0.0000843100000000 ] - [ -0.0000344900000000, 0.0002041500000000, -0.0000938500000000 ] - [ -0.0000167700000000, 0.0001216200000000, -0.0002192100000000 ] - [ -0.0000941800000000, -0.0006698500000000, -0.0003802400000000 ] - [ -0.0001042100000000, 0.0000926500000000, 0.0000505600000000 ] - [ -0.0000533800000000, -0.0003480500000000, -0.0000959300000000 ] - [ 0.0008240100000000, 0.0004442200000000, -0.0009207000000000 ] - [ 0.0000145800000000, 0.0001812400000000, 0.0001578100000000 ] - [ -0.0000137300000000, 0.0001728100000000, 0.0000372700000000 ] - [ -0.0000049800000000, 0.0001724000000000, 0.0000962700000000 ] - [ 0.0000638700000000, -0.0001449600000000, 0.0000884200000000 ] - [ 0.0004556000000000, -0.0002614400000000, 0.0001630800000000 ] - [ 0.0000584600000000, -0.0001913000000000, 0.0000907600000000 ] - [ 0.0003619600000000, -0.0000749100000000, -0.0001843900000000 ] - [ -0.0012474700000000, -0.0001011500000000, 0.0002771000000000 ] - [ -0.0004989000000000, 0.0000151100000000, 0.0001130100000000 ] - [ -0.0004339900000000, -0.0000008500000000, 0.0000607700000000 ] - [ -0.0003598700000000, 0.0000002700000000, 0.0000540900000000 ] - [ 0.0002142000000000, 0.0000508000000000, 0.0000497100000000 ] - [ 0.0000698600000000, -0.0001186300000000, 0.0002204700000000 ] - [ 0.0002341500000000, 0.0000319300000000, 0.0000412400000000 ] - [ -0.0000353700000000, -0.0001315200000000, -0.0001384900000000 ] - [ 0.0004028000000000, -0.0001075500000000, -0.0000708000000000 ] - [ 0.0017987700000000, -0.0011830200000000, 0.0009935900000000 ] - [ 0.0003451300000000, -0.0000063800000000, -0.0000485000000000 ] - [ 0.0003760800000000, 0.0000303400000000, 0.0000150900000000 ] - [ 0.0007079600000000, 0.0000875700000000, -0.0000109600000000 ] - [ -0.0001562100000000, -0.0000092800000000, 0.0000017900000000 ] - [ 0.0002138300000000, 0.0000640500000000, 0.0000474400000000 ] - [ -0.0001910700000000, -0.0000007200000000, -0.0000519400000000 ] - [ 0.0000285300000000, -0.0000823000000000, 0.0004347000000000 ] - [ -0.0001549400000000, 0.0003699200000000, 0.0008596900000000 ] - [ 0.0000287700000000, -0.0000336100000000, 0.0002257700000000 ] - [ -0.0000283700000000, 0.0000444600000000, 0.0000581400000000 ] - [ 0.0031374100000000, -0.0027861000000000, -0.0002340000000000 ] - [ -0.0000176300000000, -0.0000740400000000, 0.0003275500000000 ] - [ -0.0000490700000000, 0.0000304600000000, 0.0001797100000000 ] - [ -0.0000640000000000, -0.0000228800000000, 0.0002606700000000 ] - [ -0.0003526800000000, -0.0000749500000000, -0.0008139000000000 ] - [ -0.0000879600000000, 0.0000627700000000, -0.0004051000000000 ] - [ -0.0001540600000000, -0.0000807700000000, -0.0000216600000000 ] - [ -0.0000792300000000, 0.0000243900000000, -0.0002430100000000 ] - [ 0.0001101200000000, 0.0000779900000000, -0.0003174800000000 ] - [ 0.0031740200000000, 0.0023174100000000, -0.0010107800000000 ] - [ 0.0000843200000000, 0.0000350400000000, -0.0002721500000000 ] - [ 0.0000957300000000, -0.0000376200000000, -0.0002122200000000 ] - [ 0.0024130500000000, 0.0020162400000000, 0.0017234600000000 ] - [ 0.0005767600000000, 0.0001100600000000, -0.0000652700000000 ] - [ 0.0005727100000000, -0.0000406400000000, 0.0000079500000000 ] - [ 0.0005202200000000, 0.0000084600000000, -0.0000341800000000 ] - [ -0.0003232700000000, -0.0000045200000000, -0.0000012700000000 ] - [ 0.0011695500000000, -0.0005451800000000, -0.0004678500000000 ] - [ -0.0003316700000000, 0.0000113900000000, -0.0000250600000000 ] - [ -0.0001008700000000, -0.0000744200000000, 0.0000188600000000 ] - [ -0.0006700700000000, -0.0000030100000000, 0.0000801900000000 ] - [ -0.0015867600000000, 0.0000021200000000, 0.0001835500000000 ] - [ -0.0005411000000000, 0.0000058400000000, 0.0000401500000000 ] - [ -0.0006221700000000, -0.0000055200000000, 0.0000391100000000 ] - [ -0.0000748900000000, 0.0000944700000000, 0.0002296600000000 ] - [ 0.0003768800000000, -0.0000375500000000, 0.0000436800000000 ] - [ 0.0002594900000000, 0.0001411200000000, -0.0001354000000000 ] - [ 0.0003783300000000, -0.0000415600000000, 0.0000043000000000 ] - [ -0.0164529000000000, -0.0004204400000000, -0.0002941800000000 ] - [ -0.0004554800000000, 0.0000038800000000, 0.0002159100000000 ] - [ -0.0004840100000000, 0.0000089200000000, 0.0002385000000000 ] - [ -0.0003821400000000, 0.0000031800000000, 0.0002426700000000 ] - [ 0.0002686400000000, -0.0000208700000000, 0.0002960800000000 ] - [ 0.0001339300000000, -0.0000612200000000, 0.0013473800000000 ] - [ 0.0002685400000000, -0.0000022900000000, 0.0002011000000000 ] - [ 0.0001324000000000, -0.0000120700000000, -0.0007735600000000 ] - [ 0.0007945900000000, -0.0003085900000000, -0.0001760200000000 ] - [ 0.0007944300000000, 0.0003355800000000, -0.0003808100000000 ] - [ 0.0004050000000000, -0.0000378100000000, -0.0002308600000000 ] - [ 0.0004050200000000, 0.0000500300000000, -0.0002015700000000 ] - [ -0.0001181000000000, 0.0000077900000000, -0.0003252100000000 ] - [ -0.0000649400000000, -0.0000587000000000, -0.0003049100000000 ] - [ -0.0001228000000000, -0.0000047000000000, -0.0001898900000000 ] - [ -0.0001714700000000, 0.0000022400000000, -0.0001828700000000 ] - [ 0.0001881000000000, 0.0002876600000000, 0.0005481800000000 ] - [ 0.0001996800000000, -0.0002294400000000, 0.0005795200000000 ] - [ 0.0001987800000000, 0.0000755000000000, 0.0001109100000000 ] - [ 0.0001871900000000, -0.0001010200000000, 0.0001041500000000 ] - [ -0.0012547000000000, -0.0000074000000000, 0.0002123900000000 ] - [ -0.0011956200000000, 0.0000064500000000, 0.0001078900000000 ] - [ -0.0004265700000000, -0.0000278300000000, 0.0002288000000000 ] - [ -0.0004223400000000, 0.0000127800000000, 0.0002510300000000 ] - [ 0.0004092100000000, 0.0000241700000000, -0.0004381500000000 ] - [ -0.0002492500000000, 0.0000221800000000, -0.0002753500000000 ] - [ -0.0000151400000000, 0.0000074700000000, -0.0001435800000000 ] - [ -0.0002549300000000, 0.0000001000000000, -0.0002087700000000 ] - [ 0.0004237400000000, -0.0000080800000000, -0.0002301800000000 ] - [ 0.0024479300000000, 0.0000229800000000, -0.0006675200000000 ] - [ 0.0003752900000000, -0.0000048700000000, -0.0002289500000000 ] - [ 0.0004511800000000, -0.0000057800000000, -0.0001955300000000 ] - [ -0.0005742300000000, -0.0007597300000000, -0.0019198100000000 ] - [ -0.0004855800000000, 0.0001643200000000, 0.0001647600000000 ] - [ -0.0011390700000000, -0.0010587600000000, 0.0011864300000000 ] - [ -0.0005941900000000, 0.0002977700000000, 0.0003442300000000 ] - [ 0.0006436800000000, 0.0005220900000000, 0.0001486100000000 ] - [ 0.0037836600000000, -0.0026524300000000, -0.0002774400000000 ] - [ 0.0004744800000000, 0.0000446300000000, 0.0002539800000000 ] - [ 0.0005293400000000, -0.0000538500000000, 0.0003261000000000 ] - [ 0.0003202100000000, -0.0002353900000000, -0.0001645000000000 ] - [ -0.0000820200000000, 0.0018757200000000, 0.0027606100000000 ] - [ 0.0004362500000000, -0.0002926600000000, -0.0003023400000000 ] - [ 0.0005139500000000, 0.0007942600000000, -0.0008899800000000 ] - [ 0.0022414000000000, 0.0019619100000000, 0.0008411100000000 ] - [ -0.0002753200000000, -0.0004514200000000, -0.0001158400000000 ] - [ -0.0003474000000000, 0.0000578000000000, -0.0003792400000000 ] - [ -0.0004159800000000, -0.0000464800000000, -0.0002298500000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001096600000000, 0.0004672100000000, -0.0000387600000000 ] - [ 0.0000015500000000, -0.0007065100000000, 0.0000036800000000 ] - [ -0.0000219500000000, -0.0001377700000000, 0.0001409600000000 ] - [ -0.0000205700000000, -0.0002094400000000, 0.0001520400000000 ] - [ -0.0001995000000000, -0.0002509900000000, -0.0000916600000000 ] - [ -0.0001343700000000, 0.0003893100000000, 0.0000732400000000 ] - [ -0.0000913500000000, 0.0000122700000000, 0.0001258000000000 ] - [ -0.0002008800000000, 0.0003923900000000, 0.0002548500000000 ] - [ 0.0000880400000000, -0.0001559200000000, -0.0000578300000000 ] - [ 0.0007633000000000, -0.0002013800000000, 0.0002943800000000 ] - [ 0.0000382500000000, -0.0001744200000000, -0.0001153000000000 ] - [ 0.0000923800000000, -0.0001776000000000, -0.0001451400000000 ] - [ 0.0004196800000000, 0.0000242600000000, 0.0011805100000000 ] - [ 0.0000090300000000, 0.0001998800000000, -0.0001239900000000 ] - [ 0.0001611800000000, 0.0003032100000000, -0.0003321100000000 ] - [ 0.0000029600000000, 0.0001511800000000, -0.0001190600000000 ] - [ 0.0002553300000000, 0.0006011700000000, -0.0000476700000000 ] - [ 0.0003704400000000, -0.0002498300000000, 0.0001153200000000 ] - [ 0.0000586300000000, 0.0002140700000000, -0.0001323300000000 ] - [ 0.0000640500000000, 0.0001419900000000, -0.0001227300000000 ] - [ -0.0000137400000000, -0.0004682000000000, -0.0000001900000000 ] - [ 0.0000650100000000, 0.0003238300000000, 0.0001599000000000 ] - [ 0.0000748300000000, -0.0004386200000000, -0.0002705600000000 ] - [ 0.0000238200000000, 0.0000019500000000, -0.0001241700000000 ] - [ -0.0007259900000000, -0.0000856700000000, 0.0011077800000000 ] - [ -0.0000436200000000, 0.0001646300000000, 0.0000624300000000 ] - [ -0.0000153900000000, 0.0001731600000000, 0.0001826100000000 ] - [ -0.0000242400000000, 0.0001733800000000, 0.0001236500000000 ] - [ -0.0000345000000000, -0.0002009000000000, 0.0001283600000000 ] - [ -0.0004306700000000, -0.0000850700000000, 0.0000650300000000 ] - [ -0.0000292400000000, -0.0001546100000000, 0.0001260100000000 ] - [ -0.0003354200000000, -0.0002710200000000, 0.0004011800000000 ] - [ 0.0006435300000000, 0.0000994200000000, -0.0001682100000000 ] - [ -0.0001056600000000, -0.0000149200000000, -0.0000038300000000 ] - [ -0.0001706100000000, 0.0000007000000000, 0.0000483200000000 ] - [ -0.0002445300000000, -0.0000003100000000, 0.0000549600000000 ] - [ 0.0003903200000000, -0.0000509300000000, 0.0000594800000000 ] - [ 0.0005338000000000, 0.0001192000000000, -0.0001130400000000 ] - [ 0.0003703400000000, -0.0000320600000000, 0.0000680300000000 ] - [ 0.0006392000000000, 0.0001324100000000, 0.0002479700000000 ] - [ 0.0002025500000000, 0.0001077500000000, -0.0000386200000000 ] - [ -0.0011444700000000, 0.0011246200000000, -0.0010694000000000 ] - [ 0.0002596700000000, 0.0000064300000000, -0.0000609800000000 ] - [ 0.0002288500000000, -0.0000300300000000, -0.0001246900000000 ] - [ -0.0013187200000000, -0.0000899400000000, -0.0001000300000000 ] - [ -0.0004487300000000, 0.0000087800000000, -0.0001111700000000 ] - [ -0.0008181800000000, -0.0000638800000000, -0.0001565600000000 ] - [ -0.0004135700000000, 0.0000007500000000, -0.0000573800000000 ] - [ 0.0000976600000000, 0.0000821200000000, 0.0001741800000000 ] - [ 0.0002811700000000, -0.0003673200000000, -0.0002484400000000 ] - [ 0.0000973600000000, 0.0000335800000000, 0.0003824900000000 ] - [ 0.0001545400000000, -0.0000441500000000, 0.0005496200000000 ] - [ -0.0033433800000000, 0.0028932600000000, 0.0009045500000000 ] - [ -0.0001087500000000, 0.0000739300000000, 0.0002810500000000 ] - [ -0.0000770700000000, -0.0000303000000000, 0.0004280700000000 ] - [ -0.0000621000000000, 0.0000228000000000, 0.0003472600000000 ] - [ 0.0002277300000000, 0.0000740600000000, 0.0002042900000000 ] - [ -0.0000379600000000, -0.0000626600000000, -0.0002035700000000 ] - [ 0.0000283800000000, 0.0000802000000000, -0.0005852200000000 ] - [ -0.0000464900000000, -0.0000244800000000, -0.0003651700000000 ] - [ 0.0000156100000000, -0.0000779500000000, -0.0002906600000000 ] - [ -0.0031552900000000, -0.0024369700000000, 0.0003884700000000 ] - [ 0.0000417200000000, -0.0000351500000000, -0.0003361600000000 ] - [ 0.0000302400000000, 0.0000376300000000, -0.0003958600000000 ] - [ -0.0014405400000000, -0.0019572700000000, -0.0017605400000000 ] - [ 0.0003579800000000, -0.0001101500000000, -0.0000165900000000 ] - [ 0.0003625400000000, 0.0000405300000000, -0.0000905000000000 ] - [ 0.0004141400000000, -0.0000086400000000, -0.0000479000000000 ] - [ -0.0006110800000000, 0.0000050900000000, -0.0000809700000000 ] - [ -0.0021141600000000, 0.0005490600000000, 0.0003908200000000 ] - [ -0.0006026900000000, -0.0000113700000000, -0.0000570800000000 ] - [ -0.0008333400000000, 0.0000745700000000, -0.0001011100000000 ] - [ -0.0002643700000000, 0.0000028300000000, 0.0000017400000000 ] - [ 0.0006520300000000, -0.0000003600000000, -0.0001009000000000 ] - [ -0.0003930400000000, -0.0000059000000000, 0.0000416100000000 ] - [ -0.0003118800000000, 0.0000056600000000, 0.0000426000000000 ] - [ 0.0010075600000000, -0.0000959500000000, -0.0001482200000000 ] - [ 0.0005571500000000, 0.0000376700000000, 0.0000383900000000 ] - [ 0.0006732600000000, -0.0001421300000000, 0.0002182600000000 ] - [ 0.0005556900000000, 0.0000417000000000, 0.0000778500000000 ] - [ 0.0157689500000000, 0.0004491400000000, 0.0006460200000000 ] - [ -0.0002115300000000, 0.0000121600000000, 0.0002577500000000 ] - [ -0.0001830500000000, 0.0000072400000000, 0.0002355800000000 ] - [ -0.0002847800000000, 0.0000129100000000, 0.0002312700000000 ] - [ 0.0003982200000000, 0.0000047500000000, 0.0001777800000000 ] - [ 0.0005305600000000, 0.0000453300000000, -0.0008710400000000 ] - [ 0.0003981400000000, -0.0000137900000000, 0.0002727400000000 ] - [ 0.0005290200000000, -0.0000041500000000, 0.0012451500000000 ] - [ -0.0001269200000000, 0.0003254300000000, -0.0002972100000000 ] - [ -0.0001270800000000, -0.0003204300000000, -0.0000932200000000 ] - [ 0.0002622000000000, 0.0000539900000000, -0.0002430000000000 ] - [ 0.0002622000000000, -0.0000340500000000, -0.0002722700000000 ] - [ -0.0005486400000000, -0.0000231800000000, -0.0001491400000000 ] - [ -0.0006016000000000, 0.0000417500000000, -0.0001693900000000 ] - [ -0.0005439900000000, -0.0000111700000000, -0.0002837000000000 ] - [ -0.0004954300000000, -0.0000186100000000, -0.0002906600000000 ] - [ 0.0004787500000000, -0.0002716900000000, -0.0000746000000000 ] - [ 0.0004671700000000, 0.0002453900000000, -0.0001055800000000 ] - [ 0.0004662600000000, -0.0000603700000000, 0.0003632800000000 ] - [ 0.0004778200000000, 0.0001180900000000, 0.0003703900000000 ] - [ 0.0005876500000000, -0.0000155700000000, 0.0002601300000000 ] - [ 0.0005286400000000, -0.0000173100000000, 0.0003646100000000 ] - [ -0.0002403800000000, 0.0000116600000000, 0.0002452600000000 ] - [ -0.0002446500000000, -0.0000288600000000, 0.0002230500000000 ] - [ -0.0010760500000000, -0.0000080800000000, -0.0000374000000000 ] - [ -0.0004176000000000, -0.0000060900000000, -0.0001986500000000 ] - [ -0.0006514900000000, 0.0000087800000000, -0.0003292300000000 ] - [ -0.0004119700000000, 0.0000159600000000, -0.0002649600000000 ] - [ 0.0002434500000000, -0.0000080400000000, -0.0002437000000000 ] - [ -0.0017970800000000, -0.0000394900000000, 0.0001990200000000 ] - [ 0.0002917300000000, -0.0000112100000000, -0.0002448600000000 ] - [ 0.0002161400000000, -0.0000103200000000, -0.0002786000000000 ] - [ -0.0003168800000000, 0.0007582900000000, 0.0023245400000000 ] - [ -0.0004070500000000, -0.0001642800000000, 0.0002414800000000 ] - [ 0.0002607800000000, 0.0010635100000000, -0.0007796000000000 ] - [ -0.0002977800000000, -0.0002969600000000, 0.0000621400000000 ] - [ 0.0002488400000000, -0.0005204600000000, 0.0002576300000000 ] - [ -0.0028759700000000, 0.0026296600000000, 0.0006879600000000 ] - [ 0.0004181900000000, -0.0000444000000000, 0.0001525800000000 ] - [ 0.0003629600000000, 0.0000535200000000, 0.0000805500000000 ] - [ 0.0005737500000000, 0.0002350500000000, -0.0002419100000000 ] - [ 0.0009891300000000, -0.0018859600000000, -0.0031734000000000 ] - [ 0.0004571100000000, 0.0002925100000000, -0.0001039600000000 ] - [ 0.0003808100000000, -0.0007919800000000, 0.0004834000000000 ] - [ -0.0031295400000000, -0.0019457000000000, -0.0012355200000000 ] - [ -0.0006181500000000, 0.0004503700000000, -0.0002902300000000 ] - [ -0.0005465500000000, -0.0000574000000000, -0.0000276700000000 ] - [ -0.0004774400000000, 0.0000462300000000, -0.0001762800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004404400000000, -0.0005528200000000, 0.0001540700000000 ] - [ 0.0003237400000000, -0.0005283300000000, 0.0001547000000000 ] - [ -0.0000652800000000, -0.0001983000000000, 0.0000371400000000 ] - [ 0.0000206800000000, -0.0001846000000000, 0.0001439100000000 ] - [ 0.0001740400000000, -0.0002420500000000, -0.0003468700000000 ] - [ -0.0002278300000000, -0.0000155700000000, 0.0005498000000000 ] - [ 0.0001255600000000, -0.0000230200000000, 0.0002355900000000 ] - [ -0.0000802900000000, -0.0002520600000000, -0.0002068900000000 ] - [ -0.0000007300000000, -0.0005572800000000, -0.0001711100000000 ] - [ 0.0001094600000000, 0.0006282300000000, -0.0000095900000000 ] - [ 0.0000129900000000, -0.0003513700000000, -0.0001419800000000 ] - [ 0.0000057700000000, 0.0000381000000000, -0.0001161600000000 ] - [ 0.0000011200000000, 0.0015107300000000, -0.0001761800000000 ] - [ -0.0000190600000000, -0.0002409000000000, -0.0000358500000000 ] - [ -0.0000182100000000, 0.0006602400000000, -0.0001843500000000 ] - [ -0.0000179100000000, -0.0001277300000000, -0.0000563300000000 ] - [ -0.0000599600000000, -0.0000264100000000, -0.0001187700000000 ] - [ 0.0001831600000000, -0.0000443400000000, -0.0000488300000000 ] - [ 0.0000192000000000, 0.0001542300000000, -0.0000739400000000 ] - [ -0.0000008700000000, 0.0001588200000000, -0.0001819200000000 ] - [ 0.0001430400000000, -0.0003905300000000, 0.0001206700000000 ] - [ -0.0001265500000000, -0.0006947000000000, -0.0004227100000000 ] - [ 0.0000709300000000, -0.0003520000000000, -0.0002507400000000 ] - [ -0.0000659700000000, -0.0001709800000000, -0.0000334000000000 ] - [ 0.0001249500000000, 0.0017409300000000, 0.0001889000000000 ] - [ -0.0000040100000000, -0.0002414000000000, 0.0000696100000000 ] - [ -0.0000317800000000, 0.0003893800000000, 0.0001100500000000 ] - [ -0.0000115800000000, -0.0000065100000000, 0.0000765200000000 ] - [ 0.0000302500000000, -0.0005286000000000, 0.0001560500000000 ] - [ -0.0000130100000000, 0.0010453500000000, -0.0001269500000000 ] - [ 0.0000243600000000, -0.0005618400000000, 0.0001634900000000 ] - [ 0.0000088000000000, 0.0008288100000000, -0.0001385400000000 ] - [ -0.0005262300000000, 0.0001994300000000, 0.0003325600000000 ] - [ -0.0002959100000000, -0.0002021900000000, 0.0000378200000000 ] - [ -0.0002956500000000, 0.0000736300000000, 0.0000170000000000 ] - [ -0.0002994400000000, -0.0000727200000000, 0.0000415700000000 ] - [ 0.0003328700000000, -0.0001668200000000, 0.0000008900000000 ] - [ 0.0002553000000000, 0.0001526500000000, 0.0002282400000000 ] - [ 0.0003793600000000, -0.0001419900000000, 0.0001331300000000 ] - [ -0.0001487900000000, 0.0001555700000000, -0.0003375100000000 ] - [ 0.0001319800000000, -0.0003598200000000, -0.0000753900000000 ] - [ -0.0002346600000000, 0.0023823000000000, -0.0014392600000000 ] - [ 0.0002739800000000, -0.0001042400000000, -0.0000132300000000 ] - [ 0.0003801400000000, 0.0001047300000000, -0.0001948800000000 ] - [ 0.0005254300000000, 0.0016292300000000, -0.0002092800000000 ] - [ -0.0003515800000000, -0.0003393800000000, -0.0002152600000000 ] - [ -0.0004163400000000, 0.0001708900000000, -0.0003399300000000 ] - [ -0.0002925300000000, -0.0001471900000000, 0.0000165800000000 ] - [ 0.0000259300000000, -0.0001963400000000, 0.0003888000000000 ] - [ 0.0002467900000000, 0.0002171700000000, 0.0001083500000000 ] - [ 0.0000333900000000, -0.0001263800000000, 0.0002162300000000 ] - [ 0.0001057600000000, 0.0001251300000000, 0.0004343900000000 ] - [ -0.0027122000000000, 0.0035330400000000, 0.0007493500000000 ] - [ -0.0001542600000000, -0.0003170300000000, 0.0005057200000000 ] - [ -0.0000791600000000, 0.0001451200000000, 0.0004567900000000 ] - [ -0.0000718000000000, -0.0001427500000000, 0.0001814800000000 ] - [ -0.0004135400000000, 0.0001393400000000, -0.0006176000000000 ] - [ -0.0000128300000000, -0.0001418800000000, -0.0002129800000000 ] - [ -0.0001078000000000, 0.0001349700000000, -0.0002110000000000 ] - [ -0.0000275400000000, -0.0001386300000000, -0.0003928500000000 ] - [ 0.0001929100000000, -0.0003311500000000, -0.0001779300000000 ] - [ 0.0021500100000000, 0.0028342200000000, -0.0007421900000000 ] - [ 0.0000750100000000, -0.0001003300000000, -0.0003657700000000 ] - [ 0.0000380900000000, 0.0000958900000000, -0.0003245000000000 ] - [ 0.0016135700000000, 0.0034686400000000, 0.0025778700000000 ] - [ 0.0006075400000000, -0.0003491500000000, 0.0000384900000000 ] - [ 0.0003526900000000, 0.0001273200000000, 0.0000678900000000 ] - [ 0.0005119800000000, -0.0001266200000000, -0.0001153200000000 ] - [ -0.0004136100000000, -0.0003450800000000, 0.0001208900000000 ] - [ -0.0015048500000000, 0.0028623900000000, 0.0020199800000000 ] - [ -0.0004801800000000, -0.0001676700000000, -0.0001179200000000 ] - [ -0.0004810500000000, 0.0001495200000000, 0.0000464400000000 ] - [ -0.0004815900000000, -0.0001760600000000, 0.0000784500000000 ] - [ -0.0003974600000000, 0.0001840600000000, 0.0000373300000000 ] - [ -0.0004627400000000, -0.0000848500000000, 0.0000106400000000 ] - [ -0.0004464300000000, 0.0000838800000000, 0.0000350000000000 ] - [ 0.0008377300000000, 0.0001462200000000, -0.0002101300000000 ] - [ 0.0004340800000000, -0.0001425100000000, 0.0001201600000000 ] - [ 0.0007868300000000, 0.0001471600000000, 0.0001098000000000 ] - [ 0.0003742000000000, -0.0001527600000000, -0.0000355800000000 ] - [ -0.0007471100000000, -0.0210023700000000, -0.0059132400000000 ] - [ -0.0003375300000000, 0.0004231800000000, 0.0002495700000000 ] - [ -0.0003326100000000, -0.0002117800000000, 0.0002898800000000 ] - [ -0.0003382500000000, 0.0001757200000000, 0.0002579400000000 ] - [ 0.0003391700000000, 0.0002440700000000, 0.0002292300000000 ] - [ 0.0003281900000000, -0.0009412200000000, 0.0002156900000000 ] - [ 0.0003207000000000, 0.0002441500000000, 0.0002178800000000 ] - [ 0.0002797100000000, -0.0009410500000000, 0.0003588100000000 ] - [ 0.0000050300000000, 0.0003341900000000, -0.0002579200000000 ] - [ 0.0006498700000000, 0.0003346000000000, -0.0004624100000000 ] - [ 0.0002913200000000, 0.0000287700000000, -0.0002464400000000 ] - [ 0.0003793000000000, 0.0000291300000000, -0.0001495600000000 ] - [ -0.0003489600000000, 0.0000153700000000, -0.0003378200000000 ] - [ -0.0002832700000000, 0.0000905400000000, -0.0001344900000000 ] - [ -0.0003367100000000, 0.0000842300000000, -0.0001205300000000 ] - [ -0.0003438900000000, 0.0000002100000000, -0.0003229200000000 ] - [ 0.0004433000000000, 0.0003516800000000, 0.0006346000000000 ] - [ 0.0002658700000000, 0.0002532700000000, -0.0001637300000000 ] - [ 0.0005708900000000, 0.0002528500000000, -0.0000414900000000 ] - [ 0.0000539000000000, 0.0003520100000000, 0.0005940900000000 ] - [ -0.0003374900000000, 0.0025460500000000, 0.0001431000000000 ] - [ -0.0003452200000000, 0.0021653400000000, 0.0001201400000000 ] - [ -0.0003136700000000, 0.0000309100000000, 0.0002515300000000 ] - [ -0.0003542400000000, 0.0000050000000000, 0.0002999900000000 ] - [ -0.0003174300000000, -0.0003257500000000, -0.0002341300000000 ] - [ -0.0003193400000000, 0.0002231900000000, -0.0002515600000000 ] - [ -0.0003340400000000, -0.0002605200000000, -0.0001932400000000 ] - [ -0.0003414100000000, 0.0001764900000000, -0.0002470100000000 ] - [ 0.0003332000000000, 0.0002755100000000, -0.0002220700000000 ] - [ 0.0003663600000000, -0.0010349200000000, -0.0004635600000000 ] - [ 0.0003365400000000, 0.0001463000000000, -0.0002180700000000 ] - [ 0.0003357100000000, -0.0002041900000000, -0.0001834900000000 ] - [ -0.0007476100000000, -0.0008902200000000, 0.0026245500000000 ] - [ -0.0003439900000000, 0.0007088800000000, -0.0001473900000000 ] - [ -0.0021354800000000, -0.0009014600000000, -0.0011960700000000 ] - [ -0.0003136900000000, 0.0009615900000000, 0.0005219200000000 ] - [ 0.0006960500000000, 0.0009624800000000, 0.0001568600000000 ] - [ -0.0020376400000000, -0.0009286500000000, 0.0011116700000000 ] - [ 0.0004836800000000, 0.0002977100000000, 0.0002794900000000 ] - [ 0.0003659800000000, -0.0002970000000000, 0.0002215900000000 ] - [ 0.0002518600000000, 0.0008550200000000, -0.0005225700000000 ] - [ 0.0030917400000000, -0.0004189000000000, 0.0031963200000000 ] - [ 0.0003386200000000, 0.0007219900000000, 0.0000783000000000 ] - [ 0.0006164500000000, -0.0005678200000000, -0.0006143400000000 ] - [ 0.0019275100000000, -0.0008107300000000, -0.0008173600000000 ] - [ -0.0006585200000000, 0.0008941500000000, -0.0003369100000000 ] - [ -0.0003543000000000, -0.0002943000000000, -0.0002655800000000 ] - [ -0.0005005100000000, 0.0002938700000000, -0.0000719900000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004080900000000, 0.0002071000000000, 0.0000617600000000 ] - [ -0.0003550500000000, 0.0001822500000000, 0.0000614900000000 ] - [ 0.0000357700000000, -0.0001472800000000, 0.0001795100000000 ] - [ -0.0000501700000000, -0.0001617100000000, 0.0000727000000000 ] - [ -0.0001432500000000, 0.0005885900000000, 0.0005656000000000 ] - [ 0.0002586900000000, 0.0003614000000000, -0.0003328500000000 ] - [ -0.0000965100000000, 0.0003702800000000, -0.0000154800000000 ] - [ 0.0001090000000000, 0.0005972700000000, 0.0004266100000000 ] - [ 0.0000298700000000, 0.0002113800000000, -0.0000489900000000 ] - [ -0.0000798200000000, -0.0009748400000000, -0.0002094300000000 ] - [ 0.0000164300000000, 0.0000054100000000, -0.0000778700000000 ] - [ 0.0000236700000000, -0.0003839700000000, -0.0001039300000000 ] - [ -0.0000326500000000, -0.0011651100000000, -0.0000435000000000 ] - [ -0.0000102500000000, 0.0005865900000000, -0.0001804300000000 ] - [ -0.0000121100000000, -0.0003140000000000, -0.0000310900000000 ] - [ -0.0000113600000000, 0.0004737500000000, -0.0001605800000000 ] - [ 0.0000892400000000, 0.0003737900000000, -0.0000983800000000 ] - [ -0.0001531900000000, 0.0003888200000000, -0.0001677000000000 ] - [ 0.0000101900000000, 0.0001920200000000, -0.0001427900000000 ] - [ 0.0000304100000000, 0.0001867000000000, -0.0000346100000000 ] - [ -0.0001716500000000, 0.0000449500000000, -0.0003394300000000 ] - [ 0.0000981800000000, 0.0003480500000000, 0.0002028200000000 ] - [ -0.0001001400000000, 0.0000068400000000, 0.0000309500000000 ] - [ 0.0000368000000000, -0.0001763600000000, -0.0001871400000000 ] - [ -0.0001537100000000, -0.0013966600000000, 0.0000357800000000 ] - [ -0.0000257700000000, 0.0005872000000000, 0.0001503500000000 ] - [ 0.0000023900000000, -0.0000434500000000, 0.0001100700000000 ] - [ -0.0000179700000000, 0.0003523300000000, 0.0001432600000000 ] - [ -0.0000006500000000, 0.0001830000000000, 0.0000601400000000 ] - [ 0.0000399500000000, -0.0013897300000000, 0.0003448700000000 ] - [ 0.0000051800000000, 0.0002157800000000, 0.0000535700000000 ] - [ 0.0000211100000000, -0.0011754000000000, 0.0003552200000000 ] - [ -0.0000768400000000, -0.0001983000000000, -0.0002235100000000 ] - [ -0.0003078900000000, 0.0002019700000000, 0.0000708800000000 ] - [ -0.0003081400000000, -0.0000735100000000, 0.0000917200000000 ] - [ -0.0003041800000000, 0.0000724200000000, 0.0000670100000000 ] - [ 0.0002712500000000, 0.0001669800000000, 0.0001077100000000 ] - [ 0.0003482400000000, -0.0001536500000000, -0.0001199500000000 ] - [ 0.0002250900000000, 0.0001419900000000, -0.0000239900000000 ] - [ 0.0007535700000000, -0.0001562600000000, 0.0004466600000000 ] - [ 0.0004702300000000, 0.0003592100000000, -0.0000338700000000 ] - [ 0.0009133200000000, -0.0024551100000000, 0.0013831600000000 ] - [ 0.0003296400000000, 0.0001043500000000, -0.0000952700000000 ] - [ 0.0002234100000000, -0.0001048200000000, 0.0000862900000000 ] - [ -0.0011289900000000, -0.0015851100000000, 0.0000395000000000 ] - [ -0.0002520300000000, 0.0003398600000000, 0.0001081300000000 ] - [ -0.0001873100000000, -0.0001698800000000, 0.0002315200000000 ] - [ -0.0003116000000000, 0.0001471600000000, -0.0001257200000000 ] - [ 0.0000999000000000, 0.0001963400000000, 0.0002197100000000 ] - [ -0.0001211200000000, -0.0002185600000000, 0.0004995300000000 ] - [ 0.0000925900000000, 0.0001266000000000, 0.0003918000000000 ] - [ 0.0000203000000000, -0.0001253800000000, 0.0001738500000000 ] - [ 0.0024801100000000, -0.0034453900000000, -0.0000780300000000 ] - [ 0.0000292200000000, 0.0003178100000000, 0.0001012400000000 ] - [ -0.0000467600000000, -0.0001449800000000, 0.0001512600000000 ] - [ -0.0000542000000000, 0.0001425700000000, 0.0004267300000000 ] - [ 0.0002877400000000, -0.0001395900000000, 0.0000100700000000 ] - [ -0.0001135000000000, 0.0001415100000000, -0.0003955500000000 ] - [ -0.0000183400000000, -0.0001345300000000, -0.0003976600000000 ] - [ -0.0000985400000000, 0.0001383200000000, -0.0002149700000000 ] - [ -0.0000653800000000, 0.0003302000000000, -0.0004293600000000 ] - [ -0.0021289000000000, -0.0029164000000000, 0.0001176700000000 ] - [ 0.0000511000000000, 0.0001004000000000, -0.0002423100000000 ] - [ 0.0000879400000000, -0.0000960900000000, -0.0002828600000000 ] - [ -0.0005929700000000, -0.0033793600000000, -0.0025702900000000 ] - [ 0.0003253600000000, 0.0003497100000000, -0.0001209600000000 ] - [ 0.0005815500000000, -0.0001270400000000, -0.0001497900000000 ] - [ 0.0004221400000000, 0.0001263600000000, 0.0000336900000000 ] - [ -0.0005205200000000, 0.0003441300000000, -0.0002014900000000 ] - [ 0.0005836100000000, -0.0029491900000000, -0.0022097000000000 ] - [ -0.0004544400000000, 0.0001678400000000, 0.0000357000000000 ] - [ -0.0004530000000000, -0.0001505100000000, -0.0001281800000000 ] - [ -0.0004528400000000, 0.0001763300000000, 0.0000032600000000 ] - [ -0.0005367700000000, -0.0001847300000000, 0.0000445000000000 ] - [ -0.0004715800000000, 0.0000849800000000, 0.0000710900000000 ] - [ -0.0004878500000000, -0.0000840300000000, 0.0000468700000000 ] - [ 0.0000963900000000, -0.0001462800000000, 0.0002924100000000 ] - [ 0.0005008400000000, 0.0001423200000000, -0.0000383500000000 ] - [ 0.0001477400000000, -0.0001463800000000, -0.0000281600000000 ] - [ 0.0005607100000000, 0.0001526300000000, 0.0001179100000000 ] - [ 0.0001219000000000, 0.0210362800000000, 0.0063756000000000 ] - [ -0.0003292700000000, -0.0004070700000000, 0.0002243300000000 ] - [ -0.0003343200000000, 0.0002278200000000, 0.0001837000000000 ] - [ -0.0003285500000000, -0.0001596900000000, 0.0002159000000000 ] - [ 0.0003278200000000, -0.0002600200000000, 0.0002452500000000 ] - [ 0.0003361400000000, 0.0009254900000000, 0.0002546600000000 ] - [ 0.0003464600000000, -0.0002599500000000, 0.0002553900000000 ] - [ 0.0003863100000000, 0.0009256500000000, 0.0001192000000000 ] - [ 0.0006610800000000, -0.0003187300000000, -0.0002151900000000 ] - [ 0.0000159100000000, -0.0003182900000000, -0.0000114900000000 ] - [ 0.0003754800000000, -0.0000130500000000, -0.0002274600000000 ] - [ 0.0002875700000000, -0.0000127100000000, -0.0003243500000000 ] - [ -0.0003180200000000, -0.0000321400000000, -0.0001362000000000 ] - [ -0.0003837400000000, -0.0001061900000000, -0.0003394600000000 ] - [ -0.0003302400000000, -0.0001008100000000, -0.0003534300000000 ] - [ -0.0003230700000000, -0.0000158900000000, -0.0001509000000000 ] - [ 0.0002242400000000, -0.0003361900000000, -0.0001603200000000 ] - [ 0.0004018200000000, -0.0002368400000000, 0.0006382300000000 ] - [ 0.0000961200000000, -0.0002372500000000, 0.0005144400000000 ] - [ 0.0006133500000000, -0.0003358800000000, -0.0001211100000000 ] - [ -0.0003293200000000, -0.0025366600000000, 0.0003307200000000 ] - [ -0.0003214800000000, -0.0022026700000000, 0.0003536300000000 ] - [ -0.0003531500000000, -0.0000473700000000, 0.0002222300000000 ] - [ -0.0003125900000000, -0.0000207000000000, 0.0001737900000000 ] - [ -0.0003497000000000, 0.0003420900000000, -0.0002388800000000 ] - [ -0.0003476500000000, -0.0002070900000000, -0.0002224800000000 ] - [ -0.0003327700000000, 0.0002767100000000, -0.0002808700000000 ] - [ -0.0003255900000000, -0.0001605200000000, -0.0002266700000000 ] - [ 0.0003332800000000, -0.0002916800000000, -0.0002516400000000 ] - [ 0.0003039600000000, 0.0010192800000000, -0.0000109200000000 ] - [ 0.0003302100000000, -0.0001624400000000, -0.0002558800000000 ] - [ 0.0003312200000000, 0.0001881000000000, -0.0002905000000000 ] - [ -0.0001464600000000, 0.0008839100000000, -0.0022174500000000 ] - [ -0.0005496100000000, -0.0007096800000000, 0.0005558600000000 ] - [ 0.0012417000000000, 0.0008977600000000, 0.0016025800000000 ] - [ -0.0005800000000000, -0.0009607700000000, -0.0001169000000000 ] - [ 0.0001985000000000, -0.0009624200000000, 0.0002496400000000 ] - [ 0.0029354100000000, 0.0009370500000000, -0.0007056600000000 ] - [ 0.0004093300000000, -0.0002982600000000, 0.0001270000000000 ] - [ 0.0005268500000000, 0.0002976900000000, 0.0001845200000000 ] - [ 0.0006396200000000, -0.0008551000000000, 0.0001139600000000 ] - [ -0.0022053300000000, 0.0004230100000000, -0.0036101500000000 ] - [ 0.0005539100000000, -0.0007226400000000, -0.0004838300000000 ] - [ 0.0002774600000000, 0.0005755600000000, 0.0002061400000000 ] - [ -0.0028201700000000, 0.0008033600000000, 0.0004085400000000 ] - [ -0.0002328300000000, -0.0008933200000000, -0.0000688000000000 ] - [ -0.0005384700000000, 0.0002937700000000, -0.0001405200000000 ] - [ -0.0003923600000000, -0.0002933900000000, -0.0003346400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000299100000000, -0.0002650300000000, 0.0005139900000000 ] - [ 0.0000386100000000, -0.0001575300000000, 0.0004024200000000 ] - [ -0.0000561500000000, -0.0001375500000000, -0.0000771000000000 ] - [ -0.0000469600000000, -0.0001359700000000, -0.0000375000000000 ] - [ 0.0000288300000000, -0.0003318500000000, -0.0000065200000000 ] - [ 0.0000967900000000, 0.0006780900000000, 0.0001412500000000 ] - [ -0.0000848500000000, 0.0006760600000000, -0.0000478200000000 ] - [ -0.0000835800000000, -0.0003105100000000, -0.0002250900000000 ] - [ 0.0000184500000000, -0.0001914000000000, -0.0000556000000000 ] - [ -0.0000321100000000, -0.0001011700000000, 0.0002202700000000 ] - [ 0.0000051900000000, -0.0001887200000000, -0.0001708000000000 ] - [ -0.0000151300000000, -0.0002228000000000, -0.0003148800000000 ] - [ -0.0009524200000000, 0.0001866000000000, -0.0003599100000000 ] - [ -0.0000664300000000, 0.0001395200000000, -0.0000183500000000 ] - [ 0.0003676500000000, 0.0001709900000000, -0.0006851700000000 ] - [ 0.0000258000000000, 0.0001691300000000, -0.0001932200000000 ] - [ 0.0000125400000000, 0.0000369600000000, 0.0000309300000000 ] - [ -0.0000613200000000, 0.0002627500000000, 0.0000313900000000 ] - [ -0.0000051900000000, 0.0002473700000000, -0.0002314900000000 ] - [ -0.0000069400000000, 0.0001661200000000, -0.0002331900000000 ] - [ -0.0002751600000000, 0.0002755600000000, 0.0001346300000000 ] - [ -0.0001639700000000, -0.0005459900000000, -0.0000205000000000 ] - [ 0.0001378700000000, -0.0005293600000000, -0.0004368700000000 ] - [ 0.0000967600000000, 0.0001996500000000, -0.0002248400000000 ] - [ -0.0001645100000000, 0.0002359100000000, 0.0014236800000000 ] - [ 0.0000066900000000, 0.0001628700000000, 0.0002000700000000 ] - [ -0.0001005500000000, 0.0001183400000000, -0.0001828100000000 ] - [ -0.0000271100000000, 0.0001541000000000, 0.0000283000000000 ] - [ -0.0000042000000000, -0.0002111900000000, 0.0001599100000000 ] - [ 0.0004039800000000, -0.0002862200000000, 0.0006357900000000 ] - [ 0.0000318500000000, -0.0001666500000000, 0.0000495800000000 ] - [ -0.0002359900000000, -0.0001931600000000, -0.0004513800000000 ] - [ -0.0005153000000000, 0.0000650000000000, 0.0005420100000000 ] - [ -0.0003678800000000, -0.0000158500000000, 0.0001725400000000 ] - [ -0.0002050300000000, -0.0000093800000000, -0.0001986900000000 ] - [ -0.0002610700000000, 0.0000047900000000, -0.0000531900000000 ] - [ 0.0003497900000000, -0.0000829300000000, 0.0000655500000000 ] - [ 0.0006606100000000, 0.0002097600000000, 0.0001332700000000 ] - [ 0.0002258900000000, 0.0000661400000000, 0.0000095300000000 ] - [ -0.0001504100000000, -0.0001531000000000, -0.0003496900000000 ] - [ 0.0002407900000000, -0.0001012500000000, 0.0000937600000000 ] - [ 0.0007003100000000, -0.0011218400000000, 0.0021426900000000 ] - [ 0.0003624800000000, 0.0000378300000000, -0.0001969800000000 ] - [ 0.0004676500000000, -0.0000661200000000, -0.0004555500000000 ] - [ -0.0011123800000000, -0.0007329200000000, 0.0010889200000000 ] - [ -0.0002951200000000, -0.0001536300000000, -0.0000011500000000 ] - [ -0.0004529700000000, -0.0002752900000000, -0.0005996600000000 ] - [ -0.0003359000000000, 0.0000717500000000, -0.0001406600000000 ] - [ 0.0001008300000000, 0.0000284000000000, 0.0004657500000000 ] - [ 0.0003843200000000, -0.0001318000000000, 0.0006656300000000 ] - [ 0.0000350900000000, -0.0000528300000000, 0.0001599800000000 ] - [ -0.0000625900000000, 0.0001006300000000, -0.0000180300000000 ] - [ -0.0013866000000000, 0.0014406100000000, 0.0015718800000000 ] - [ -0.0000589900000000, 0.0000169800000000, 0.0005339400000000 ] - [ -0.0000616700000000, 0.0000743100000000, -0.0003524700000000 ] - [ -0.0000733500000000, -0.0000581600000000, 0.0000856000000000 ] - [ -0.0003471900000000, -0.0000952500000000, -0.0003279900000000 ] - [ -0.0000793000000000, 0.0000425800000000, -0.0002544400000000 ] - [ 0.0000699900000000, 0.0001041600000000, -0.0005104300000000 ] - [ -0.0000272100000000, -0.0000588400000000, -0.0003727900000000 ] - [ 0.0000571200000000, -0.0000152000000000, -0.0000147000000000 ] - [ -0.0001127500000000, 0.0000222800000000, 0.0009247000000000 ] - [ 0.0000611800000000, -0.0000186100000000, -0.0005494800000000 ] - [ 0.0000898200000000, 0.0000091700000000, -0.0009300800000000 ] - [ 0.0013791300000000, 0.0023524400000000, 0.0026966600000000 ] - [ 0.0004454800000000, 0.0000488600000000, 0.0000648100000000 ] - [ 0.0006880500000000, 0.0000837300000000, -0.0004097000000000 ] - [ 0.0005202700000000, -0.0000466800000000, -0.0001598600000000 ] - [ -0.0004367400000000, 0.0001171300000000, 0.0000929700000000 ] - [ -0.0015549600000000, 0.0022374900000000, 0.0030480700000000 ] - [ -0.0004995500000000, -0.0000843000000000, -0.0001637600000000 ] - [ -0.0006252700000000, 0.0002703100000000, -0.0004835200000000 ] - [ -0.0005078400000000, -0.0000243400000000, 0.0001629000000000 ] - [ -0.0007342300000000, 0.0000002400000000, 0.0003039600000000 ] - [ -0.0004302400000000, -0.0000084300000000, -0.0000617200000000 ] - [ -0.0003887900000000, 0.0000115800000000, -0.0001410800000000 ] - [ 0.0008613700000000, -0.0000877900000000, 0.0000347800000000 ] - [ 0.0005181600000000, 0.0000315400000000, 0.0001073000000000 ] - [ -0.0000305400000000, 0.0001376500000000, -0.0002098600000000 ] - [ 0.0003903800000000, -0.0000548100000000, -0.0000284600000000 ] - [ -0.0008293400000000, -0.0061363800000000, -0.0149835200000000 ] - [ -0.0003543000000000, 0.0000207700000000, 0.0000834300000000 ] - [ -0.0003318800000000, 0.0000612200000000, 0.0007893600000000 ] - [ -0.0003277800000000, 0.0000290800000000, 0.0003730600000000 ] - [ 0.0003693000000000, 0.0000108700000000, 0.0002451300000000 ] - [ 0.0013479200000000, -0.0001281300000000, 0.0016015900000000 ] - [ 0.0002743700000000, 0.0000001200000000, 0.0002453400000000 ] - [ -0.0007706900000000, 0.0000110600000000, 0.0015917800000000 ] - [ 0.0001899400000000, 0.0002330700000000, -0.0005046600000000 ] - [ 0.0003944200000000, 0.0000300400000000, -0.0005055100000000 ] - [ 0.0003687100000000, -0.0000791000000000, -0.0000018100000000 ] - [ 0.0003394600000000, 0.0000173500000000, -0.0000016300000000 ] - [ -0.0002456200000000, -0.0001087800000000, -0.0003465000000000 ] - [ -0.0002657900000000, 0.0000944500000000, -0.0002879900000000 ] - [ -0.0003804900000000, 0.0001083900000000, -0.0001110300000000 ] - [ -0.0003876000000000, -0.0000942800000000, -0.0001739400000000 ] - [ 0.0004668800000000, 0.0003656900000000, 0.0004820500000000 ] - [ 0.0004601200000000, -0.0002700100000000, 0.0003753500000000 ] - [ -0.0000087900000000, -0.0003923200000000, 0.0003762500000000 ] - [ 0.0000221500000000, 0.0004052000000000, 0.0004828600000000 ] - [ -0.0003573400000000, 0.0000826500000000, -0.0007695700000000 ] - [ -0.0004619600000000, 0.0001115500000000, -0.0005910200000000 ] - [ -0.0003416800000000, -0.0000223300000000, 0.0005687600000000 ] - [ -0.0003194600000000, -0.0000715600000000, 0.0005286900000000 ] - [ -0.0001336600000000, 0.0000055200000000, -0.0002894900000000 ] - [ -0.0002952200000000, 0.0000226500000000, -0.0002815600000000 ] - [ -0.0004265300000000, -0.0000355500000000, -0.0000960900000000 ] - [ -0.0003617000000000, 0.0000182300000000, -0.0001961900000000 ] - [ 0.0003401700000000, 0.0000067400000000, -0.0003465800000000 ] - [ -0.0000982400000000, -0.0002344900000000, -0.0009345300000000 ] - [ 0.0003414200000000, 0.0000108600000000, -0.0001226000000000 ] - [ 0.0003746600000000, 0.0000454200000000, 0.0001623100000000 ] - [ -0.0016208600000000, 0.0021314700000000, 0.0017513800000000 ] - [ -0.0005431900000000, -0.0004042100000000, 0.0001066700000000 ] - [ 0.0014659100000000, -0.0011490900000000, 0.0022173800000000 ] - [ -0.0003097900000000, 0.0004721400000000, 0.0003583200000000 ] - [ 0.0005036300000000, 0.0001156700000000, -0.0001893600000000 ] - [ 0.0011451200000000, 0.0004488100000000, -0.0017905200000000 ] - [ 0.0003966200000000, -0.0000104400000000, 0.0005400600000000 ] - [ 0.0003124400000000, -0.0000023400000000, 0.0009216300000000 ] - [ 0.0005424900000000, -0.0004677500000000, -0.0004965100000000 ] - [ 0.0034688400000000, 0.0023330600000000, 0.0012463500000000 ] - [ 0.0003892400000000, 0.0004215500000000, 0.0001275100000000 ] - [ -0.0003575300000000, -0.0017338500000000, 0.0015076700000000 ] - [ 0.0011700400000000, -0.0002477300000000, -0.0019341400000000 ] - [ -0.0003872500000000, -0.0000703600000000, -0.0004995700000000 ] - [ -0.0006737000000000, -0.0000255700000000, 0.0005066900000000 ] - [ -0.0005066300000000, 0.0000297700000000, 0.0000822700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000595800000000, -0.0000800600000000, -0.0002977200000000 ] - [ -0.0000678900000000, -0.0001890300000000, -0.0001863400000000 ] - [ 0.0000265800000000, -0.0002089200000000, 0.0002941800000000 ] - [ 0.0000175000000000, -0.0002093400000000, 0.0002542300000000 ] - [ 0.0000005600000000, 0.0006775000000000, 0.0002281800000000 ] - [ -0.0000675300000000, -0.0003298400000000, 0.0000796000000000 ] - [ 0.0001139200000000, -0.0003311400000000, 0.0002675700000000 ] - [ 0.0001123900000000, 0.0006567600000000, 0.0004444900000000 ] - [ 0.0000109300000000, -0.0001545000000000, -0.0001642700000000 ] - [ 0.0000620600000000, -0.0002442500000000, -0.0004390600000000 ] - [ 0.0000240500000000, -0.0001573100000000, -0.0000494000000000 ] - [ 0.0000442000000000, -0.0001228100000000, 0.0000947900000000 ] - [ 0.0009252400000000, 0.0001611300000000, 0.0001368700000000 ] - [ 0.0000371700000000, 0.0002061400000000, -0.0001985700000000 ] - [ -0.0003963300000000, 0.0001739200000000, 0.0004681200000000 ] - [ -0.0000550900000000, 0.0001769300000000, -0.0000234000000000 ] - [ 0.0000170000000000, 0.0003096500000000, -0.0002474900000000 ] - [ 0.0000918700000000, 0.0000817200000000, -0.0002474700000000 ] - [ 0.0000344000000000, 0.0000979300000000, 0.0000147100000000 ] - [ 0.0000363100000000, 0.0001802100000000, 0.0000161600000000 ] - [ 0.0002469200000000, -0.0006228800000000, -0.0003556500000000 ] - [ 0.0001352900000000, 0.0001997900000000, -0.0002013900000000 ] - [ -0.0001667000000000, 0.0001825700000000, 0.0002166600000000 ] - [ -0.0001257900000000, -0.0005440100000000, 0.0000050400000000 ] - [ 0.0001425400000000, 0.0001101100000000, -0.0012017300000000 ] - [ -0.0000361200000000, 0.0001827400000000, 0.0000197900000000 ] - [ 0.0000705300000000, 0.0002276700000000, 0.0004024000000000 ] - [ -0.0000022400000000, 0.0001916100000000, 0.0001917700000000 ] - [ 0.0000334600000000, -0.0001345600000000, 0.0000571800000000 ] - [ -0.0004125100000000, -0.0000736100000000, -0.0003219200000000 ] - [ -0.0000025300000000, -0.0001795300000000, 0.0001671000000000 ] - [ 0.0002682700000000, -0.0001515000000000, 0.0006706000000000 ] - [ -0.0000880300000000, -0.0000645100000000, -0.0004333700000000 ] - [ -0.0002363600000000, 0.0000154800000000, -0.0000636100000000 ] - [ -0.0003994900000000, 0.0000091000000000, 0.0003081800000000 ] - [ -0.0003431900000000, -0.0000047700000000, 0.0001622900000000 ] - [ 0.0002551000000000, 0.0000828800000000, 0.0000441200000000 ] - [ -0.0000535700000000, -0.0002089200000000, -0.0000229900000000 ] - [ 0.0003789600000000, -0.0000664400000000, 0.0000995100000000 ] - [ 0.0007559000000000, 0.0001536900000000, 0.0004588200000000 ] - [ 0.0003638100000000, 0.0001016900000000, -0.0002028100000000 ] - [ -0.0000638100000000, 0.0010878100000000, -0.0022395100000000 ] - [ 0.0002418400000000, -0.0000381400000000, 0.0000878600000000 ] - [ 0.0001360300000000, 0.0000671900000000, 0.0003469000000000 ] - [ 0.0005093300000000, 0.0008075100000000, -0.0012841800000000 ] - [ -0.0003098400000000, 0.0001534500000000, -0.0001085400000000 ] - [ -0.0001511600000000, 0.0002733300000000, 0.0004896600000000 ] - [ -0.0002688800000000, -0.0000714800000000, 0.0000317000000000 ] - [ 0.0000250600000000, -0.0000284400000000, 0.0001416500000000 ] - [ -0.0002593200000000, 0.0001317800000000, -0.0000604800000000 ] - [ 0.0000909400000000, 0.0000528000000000, 0.0004485500000000 ] - [ 0.0001880500000000, -0.0000997700000000, 0.0006264400000000 ] - [ 0.0012406600000000, -0.0014197200000000, -0.0009550100000000 ] - [ -0.0000671100000000, -0.0000172000000000, 0.0000750300000000 ] - [ -0.0000640300000000, -0.0000750500000000, 0.0009608600000000 ] - [ -0.0000525600000000, 0.0000583500000000, 0.0005217700000000 ] - [ 0.0002212900000000, 0.0000943600000000, -0.0002777800000000 ] - [ -0.0000466500000000, -0.0000427900000000, -0.0003529000000000 ] - [ -0.0001968900000000, -0.0001046500000000, -0.0000981200000000 ] - [ -0.0000987400000000, 0.0000586700000000, -0.0002356100000000 ] - [ 0.0000688100000000, 0.0000152800000000, -0.0005937800000000 ] - [ 0.0002490600000000, -0.0000127700000000, -0.0015389900000000 ] - [ 0.0000648600000000, 0.0000182300000000, -0.0000580800000000 ] - [ 0.0000364500000000, -0.0000088400000000, 0.0003215700000000 ] - [ -0.0003913700000000, -0.0022834200000000, -0.0027457200000000 ] - [ 0.0004884300000000, -0.0000494600000000, -0.0001461500000000 ] - [ 0.0002451300000000, -0.0000846100000000, 0.0003285700000000 ] - [ 0.0004135500000000, 0.0000467300000000, 0.0000778900000000 ] - [ -0.0004975300000000, -0.0001174200000000, -0.0001755600000000 ] - [ 0.0006397700000000, -0.0023595500000000, -0.0032360700000000 ] - [ -0.0004346300000000, 0.0000841500000000, 0.0000821000000000 ] - [ -0.0003094600000000, -0.0002685200000000, 0.0004001700000000 ] - [ -0.0004259800000000, 0.0000244600000000, -0.0000814700000000 ] - [ -0.0001995200000000, -0.0000002800000000, -0.0002228300000000 ] - [ -0.0005036500000000, 0.0000082700000000, 0.0001436000000000 ] - [ -0.0005449600000000, -0.0000113100000000, 0.0002229100000000 ] - [ 0.0000730400000000, 0.0000872100000000, 0.0000492700000000 ] - [ 0.0004162800000000, -0.0000314900000000, -0.0000247600000000 ] - [ 0.0009656900000000, -0.0001377300000000, 0.0002915600000000 ] - [ 0.0005437700000000, 0.0000548100000000, 0.0001101800000000 ] - [ 0.0001108300000000, 0.0061510800000000, 0.0155081400000000 ] - [ -0.0003124500000000, -0.0000045100000000, 0.0003905400000000 ] - [ -0.0003347900000000, -0.0000450100000000, -0.0003156700000000 ] - [ -0.0003391500000000, -0.0000129400000000, 0.0001007900000000 ] - [ 0.0002977500000000, -0.0000266800000000, 0.0002284800000000 ] - [ -0.0006708200000000, 0.0001114800000000, -0.0011185400000000 ] - [ 0.0003926100000000, -0.0000158500000000, 0.0002286400000000 ] - [ 0.0014477900000000, -0.0000279200000000, -0.0011283400000000 ] - [ 0.0004775300000000, -0.0002178600000000, 0.0000312000000000 ] - [ 0.0002731800000000, -0.0000127500000000, 0.0000303800000000 ] - [ 0.0002980100000000, 0.0000956500000000, -0.0004720600000000 ] - [ 0.0003273300000000, -0.0000016800000000, -0.0004718800000000 ] - [ -0.0004216300000000, 0.0000928500000000, -0.0001266400000000 ] - [ -0.0004012600000000, -0.0001105100000000, -0.0001851100000000 ] - [ -0.0002866700000000, -0.0001245000000000, -0.0003633500000000 ] - [ -0.0002797700000000, 0.0000777700000000, -0.0003004200000000 ] - [ 0.0002006500000000, -0.0003495300000000, -0.0000094300000000 ] - [ 0.0002077800000000, 0.0002859200000000, 0.0000967500000000 ] - [ 0.0006763600000000, 0.0004096300000000, 0.0000976300000000 ] - [ 0.0006449500000000, -0.0003897300000000, -0.0000086400000000 ] - [ -0.0003096200000000, -0.0001049700000000, 0.0012450300000000 ] - [ -0.0002052400000000, -0.0001219300000000, 0.0010652000000000 ] - [ -0.0003251900000000, 0.0000069600000000, -0.0000949700000000 ] - [ -0.0003474300000000, 0.0000546400000000, -0.0000545100000000 ] - [ -0.0005343800000000, 0.0000102500000000, -0.0001829400000000 ] - [ -0.0003718700000000, -0.0000064500000000, -0.0001919600000000 ] - [ -0.0002408400000000, 0.0000520300000000, -0.0003785000000000 ] - [ -0.0003054500000000, -0.0000021100000000, -0.0002779000000000 ] - [ 0.0003266400000000, -0.0000228100000000, -0.0001273400000000 ] - [ 0.0007681900000000, 0.0002181700000000, 0.0004579000000000 ] - [ 0.0003254800000000, -0.0000269100000000, -0.0003511500000000 ] - [ 0.0002915900000000, -0.0000616000000000, -0.0006361800000000 ] - [ 0.0007172900000000, -0.0021176600000000, -0.0013481500000000 ] - [ -0.0003500100000000, 0.0004025700000000, 0.0002985100000000 ] - [ -0.0023648000000000, 0.0011557000000000, -0.0018155000000000 ] - [ -0.0005832000000000, -0.0004716100000000, 0.0000494200000000 ] - [ 0.0003889100000000, -0.0001163400000000, 0.0005962900000000 ] - [ -0.0002601900000000, -0.0004435100000000, 0.0022014100000000 ] - [ 0.0004965200000000, 0.0000112300000000, -0.0001339900000000 ] - [ 0.0005814000000000, 0.0000011400000000, -0.0005154900000000 ] - [ 0.0003501800000000, 0.0004691200000000, 0.0000914300000000 ] - [ -0.0025922700000000, -0.0023529900000000, -0.0016506600000000 ] - [ 0.0005039000000000, -0.0004212400000000, -0.0005350400000000 ] - [ 0.0012459700000000, 0.0017273800000000, -0.0019071700000000 ] - [ -0.0020675200000000, 0.0002445600000000, 0.0015244000000000 ] - [ -0.0005059200000000, 0.0000719800000000, 0.0000928700000000 ] - [ -0.0002179500000000, 0.0000266700000000, -0.0009133100000000 ] - [ -0.0003864000000000, -0.0000302000000000, -0.0004880400000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005540800000000, -0.0003389600000000, 0.0001217300000000 ] - [ -0.0001247300000000, -0.0002089700000000, 0.0001086100000000 ] - [ -0.0010639400000000, -0.0005226900000000, -0.0004235900000000 ] - [ -0.0001031100000000, -0.0001027400000000, 0.0000883900000000 ] - [ 0.0074849300000000, 0.0052809300000000, -0.0035394200000000 ] - [ 0.0004189600000000, 0.0004347100000000, -0.0002045600000000 ] - [ 0.0002162200000000, 0.0001468400000000, -0.0000819800000000 ] - [ 0.0000771900000000, 0.0001875000000000, 0.0001000700000000 ] - [ -0.0001341000000000, -0.0000725800000000, -0.0001299600000000 ] - [ -0.0011212100000000, -0.0005767200000000, -0.0006979800000000 ] - [ -0.0001223700000000, -0.0001898100000000, -0.0001469000000000 ] - [ -0.0003251800000000, -0.0001494300000000, -0.0002191100000000 ] - [ 0.0002420500000000, 0.0001628000000000, -0.0003285700000000 ] - [ 0.0000359100000000, 0.0001711900000000, -0.0001236200000000 ] - [ 0.0079116400000000, 0.0035018700000000, -0.0063040100000000 ] - [ 0.0001694000000000, 0.0001782800000000, -0.0001058200000000 ] - [ -0.0011212100000000, 0.0005767200000000, -0.0006979800000000 ] - [ -0.0001341000000000, 0.0000725800000000, -0.0001299600000000 ] - [ -0.0003251800000000, 0.0001494300000000, -0.0002191100000000 ] - [ -0.0001223700000000, 0.0001898100000000, -0.0001469000000000 ] - [ 0.0002420500000000, -0.0001628000000000, -0.0003285700000000 ] - [ 0.0000359100000000, -0.0001711900000000, -0.0001236200000000 ] - [ 0.0079116400000000, -0.0035018700000000, -0.0063040100000000 ] - [ 0.0001694000000000, -0.0001782800000000, -0.0001058200000000 ] - [ -0.0005540800000000, 0.0003389600000000, 0.0001217300000000 ] - [ -0.0001247300000000, 0.0002089700000000, 0.0001086100000000 ] - [ -0.0010639400000000, 0.0005226900000000, -0.0004235900000000 ] - [ -0.0001031100000000, 0.0001027400000000, 0.0000883900000000 ] - [ 0.0004189600000000, -0.0004347100000000, -0.0002045600000000 ] - [ 0.0074849300000000, -0.0052809300000000, -0.0035394200000000 ] - [ 0.0000771900000000, -0.0001875000000000, 0.0001000700000000 ] - [ 0.0002162200000000, -0.0001468400000000, -0.0000819800000000 ] - [ -0.0015400800000000, 0.0000000000000000, -0.0006561300000000 ] - [ -0.0003610500000000, 0.0000000000000000, 0.0000578300000000 ] - [ -0.0015846200000000, 0.0000000000000000, 0.0013711800000000 ] - [ -0.0003956900000000, 0.0000000000000000, 0.0001142200000000 ] - [ 0.0013180000000000, 0.0011036400000000, 0.0001918400000000 ] - [ 0.0013180000000000, -0.0011036400000000, 0.0001918400000000 ] - [ 0.0003951400000000, 0.0000503800000000, 0.0001219800000000 ] - [ 0.0003951400000000, -0.0000503800000000, 0.0001219800000000 ] - [ -0.0002768400000000, -0.0002848000000000, 0.0004682000000000 ] - [ -0.0002768400000000, 0.0002848000000000, 0.0004682000000000 ] - [ 0.0000233900000000, -0.0002146100000000, -0.0001394700000000 ] - [ 0.0000233900000000, 0.0002146100000000, -0.0001394700000000 ] - [ -0.0001289500000000, 0.0000000000000000, 0.0000506100000000 ] - [ -0.0002637700000000, 0.0000000000000000, -0.0000281300000000 ] - [ 0.0244446300000000, 0.0000000000000000, 0.0137552200000000 ] - [ -0.0002044100000000, 0.0000000000000000, -0.0000455700000000 ] - [ -0.0000498300000000, -0.0000404600000000, 0.0002141600000000 ] - [ -0.0000498300000000, 0.0000404600000000, 0.0002141600000000 ] - [ -0.0006649700000000, -0.0000274000000000, 0.0002905900000000 ] - [ -0.0006649700000000, 0.0000274000000000, 0.0002905900000000 ] - [ 0.0056700100000000, 0.0000000000000000, -0.0008924500000000 ] - [ 0.0000290400000000, 0.0000000000000000, 0.0003666400000000 ] - [ 0.0006427500000000, 0.0000000000000000, 0.0000012600000000 ] - [ 0.0000125200000000, 0.0000000000000000, 0.0002945100000000 ] - [ -0.0026559300000000, 0.0000000000000000, -0.0003731400000000 ] - [ -0.0001816100000000, 0.0000000000000000, -0.0002692500000000 ] - [ -0.0002587500000000, 0.0000000000000000, -0.0004764300000000 ] - [ -0.0001020600000000, 0.0000000000000000, -0.0003414000000000 ] - [ 0.0004770000000000, 0.0001020000000000, -0.0002512200000000 ] - [ 0.0004770000000000, -0.0001020000000000, -0.0002512200000000 ] - [ 0.0006426300000000, 0.0007665000000000, -0.0000413700000000 ] - [ 0.0006426300000000, -0.0007665000000000, -0.0000413700000000 ] - [ -0.0033049000000000, 0.0000000000000000, 0.0021029100000000 ] - [ 0.0003570200000000, 0.0000000000000000, 0.0000236200000000 ] - [ -0.0002278100000000, 0.0000000000000000, -0.0004978300000000 ] - [ 0.0004213700000000, 0.0000000000000000, -0.0000641100000000 ] - [ -0.0003646200000000, -0.0000833800000000, 0.0000174800000000 ] - [ -0.0003646200000000, 0.0000833800000000, 0.0000174800000000 ] - [ 0.0001957200000000, -0.0010891900000000, -0.0002988900000000 ] - [ 0.0001957200000000, 0.0010891900000000, -0.0002988900000000 ] - [ -0.0008360900000000, 0.0002982200000000, -0.0001399500000000 ] - [ -0.0008360900000000, -0.0002982200000000, -0.0001399500000000 ] - [ -0.0009829000000000, 0.0003813000000000, 0.0004147900000000 ] - [ -0.0009829000000000, -0.0003813000000000, 0.0004147900000000 ] - [ 0.0319601800000000, 0.0000000000000000, 0.0064057400000000 ] - [ 0.0006181300000000, 0.0000000000000000, 0.0000709400000000 ] - [ 0.0006958500000000, 0.0000000000000000, 0.0000912900000000 ] - [ 0.0005027900000000, 0.0000000000000000, 0.0000530200000000 ] - [ -0.0004699900000000, -0.0002903600000000, -0.0009302700000000 ] - [ -0.0003734500000000, 0.0001102500000000, 0.0001408500000000 ] - [ -0.0010337600000000, -0.0016824700000000, 0.0021544600000000 ] - [ -0.0004820900000000, 0.0001410800000000, 0.0003733200000000 ] - [ 0.0005293400000000, 0.0002409000000000, 0.0001793200000000 ] - [ 0.0036685100000000, -0.0025040900000000, -0.0004650400000000 ] - [ 0.0003615300000000, 0.0000291700000000, 0.0002870200000000 ] - [ 0.0004155600000000, -0.0000886600000000, 0.0003716600000000 ] - [ -0.0001926800000000, -0.0026356400000000, 0.0027848300000000 ] - [ 0.0002078200000000, 0.0002016200000000, -0.0001407700000000 ] - [ 0.0004013900000000, -0.0001608700000000, -0.0010385000000000 ] - [ 0.0003239500000000, 0.0001154800000000, -0.0002942000000000 ] - [ -0.0002331600000000, -0.0000998300000000, -0.0000097000000000 ] - [ -0.0003022300000000, 0.0000458000000000, -0.0001768700000000 ] - [ 0.0023442800000000, -0.0023718500000000, -0.0018496300000000 ] - [ -0.0001617400000000, 0.0002038600000000, -0.0002964400000000 ] - [ 0.0036685100000000, 0.0025040900000000, -0.0004650400000000 ] - [ 0.0005293400000000, -0.0002409000000000, 0.0001793200000000 ] - [ 0.0004155600000000, 0.0000886600000000, 0.0003716600000000 ] - [ 0.0003615300000000, -0.0000291700000000, 0.0002870200000000 ] - [ -0.0004699900000000, 0.0002903600000000, -0.0009302700000000 ] - [ -0.0003734500000000, -0.0001102500000000, 0.0001408500000000 ] - [ -0.0010337600000000, 0.0016824700000000, 0.0021544600000000 ] - [ -0.0004820900000000, -0.0001410800000000, 0.0003733200000000 ] - [ -0.0002331600000000, 0.0000998300000000, -0.0000097000000000 ] - [ -0.0003022300000000, -0.0000458000000000, -0.0001768700000000 ] - [ 0.0023442800000000, 0.0023718500000000, -0.0018496300000000 ] - [ -0.0001617400000000, -0.0002038600000000, -0.0002964400000000 ] - [ 0.0002078200000000, -0.0002016200000000, -0.0001407700000000 ] - [ -0.0001926800000000, 0.0026356400000000, 0.0027848300000000 ] - [ 0.0003239500000000, -0.0001154800000000, -0.0002942000000000 ] - [ 0.0004013900000000, 0.0001608700000000, -0.0010385000000000 ] - [ -0.0914285900000000, 0.0000000000000000, -0.0088188300000000 ] - [ -0.0009993800000000, 0.0000000000000000, 0.0003285400000000 ] - [ -0.0010183500000000, 0.0000000000000000, 0.0005473800000000 ] - [ -0.0005675000000000, 0.0000000000000000, 0.0002089400000000 ] - [ 0.0015914900000000, -0.0003482700000000, 0.0003869800000000 ] - [ 0.0015914900000000, 0.0003482700000000, 0.0003869800000000 ] - [ 0.0015925900000000, 0.0005548900000000, 0.0001369700000000 ] - [ 0.0015925900000000, -0.0005548900000000, 0.0001369700000000 ] - [ 0.0000878900000000, -0.0000271500000000, -0.0001531300000000 ] - [ 0.0000878900000000, 0.0000271500000000, -0.0001531300000000 ] - [ -0.0045978200000000, -0.0011783300000000, 0.0031509900000000 ] - [ -0.0045978200000000, 0.0011783300000000, 0.0031509900000000 ] - [ 0.0053383300000000, 0.0000000000000000, -0.0000482300000000 ] - [ -0.0001700200000000, 0.0000000000000000, -0.0002350500000000 ] - [ 0.0018089200000000, 0.0000000000000000, -0.0001069500000000 ] - [ -0.0002312900000000, 0.0000000000000000, -0.0001369200000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005263200000000, -0.0000118400000000, 0.0001003800000000 ] - [ 0.0000959200000000, -0.0001358500000000, 0.0001096900000000 ] - [ 0.0010344200000000, 0.0001754100000000, 0.0006392300000000 ] - [ 0.0000740900000000, -0.0002420200000000, 0.0001293600000000 ] - [ -0.0074716100000000, -0.0048360300000000, 0.0037357600000000 ] - [ -0.0003898400000000, -0.0000946200000000, 0.0004230800000000 ] - [ -0.0001859400000000, 0.0001991200000000, 0.0002985900000000 ] - [ -0.0000473800000000, 0.0001579100000000, 0.0001176000000000 ] - [ 0.0001638300000000, -0.0002749300000000, -0.0000880900000000 ] - [ 0.0011545300000000, 0.0002369900000000, 0.0004852600000000 ] - [ 0.0001518300000000, -0.0001572100000000, -0.0000717800000000 ] - [ 0.0003546900000000, -0.0001953000000000, 0.0000001200000000 ] - [ -0.0002733000000000, 0.0001811300000000, 0.0001071900000000 ] - [ -0.0000660000000000, 0.0001755400000000, -0.0000949300000000 ] - [ -0.0079230700000000, -0.0032118400000000, 0.0061385900000000 ] - [ -0.0002011000000000, 0.0001703500000000, -0.0001114200000000 ] - [ 0.0011545300000000, -0.0002369900000000, 0.0004852600000000 ] - [ 0.0001638300000000, 0.0002749300000000, -0.0000880900000000 ] - [ 0.0003546900000000, 0.0001953000000000, 0.0000001200000000 ] - [ 0.0001518300000000, 0.0001572100000000, -0.0000717800000000 ] - [ -0.0002733000000000, -0.0001811300000000, 0.0001071900000000 ] - [ -0.0000660000000000, -0.0001755400000000, -0.0000949300000000 ] - [ -0.0079230700000000, 0.0032118400000000, 0.0061385900000000 ] - [ -0.0002011000000000, -0.0001703500000000, -0.0001114200000000 ] - [ 0.0005263200000000, 0.0000118400000000, 0.0001003800000000 ] - [ 0.0000959200000000, 0.0001358500000000, 0.0001096900000000 ] - [ 0.0010344200000000, -0.0001754100000000, 0.0006392300000000 ] - [ 0.0000740900000000, 0.0002420200000000, 0.0001293600000000 ] - [ -0.0003898400000000, 0.0000946200000000, 0.0004230800000000 ] - [ -0.0074716100000000, 0.0048360300000000, 0.0037357600000000 ] - [ -0.0000473800000000, -0.0001579100000000, 0.0001176000000000 ] - [ -0.0001859400000000, -0.0001991200000000, 0.0002985900000000 ] - [ 0.0009354200000000, 0.0000000000000000, 0.0007739900000000 ] - [ -0.0002427100000000, 0.0000000000000000, 0.0000505800000000 ] - [ 0.0009849200000000, 0.0000000000000000, -0.0012723200000000 ] - [ -0.0002081300000000, 0.0000000000000000, -0.0000059600000000 ] - [ -0.0007240400000000, -0.0011112600000000, -0.0000861200000000 ] - [ -0.0007240400000000, 0.0011112600000000, -0.0000861200000000 ] - [ 0.0002067800000000, -0.0000502400000000, -0.0000144900000000 ] - [ 0.0002067800000000, 0.0000502400000000, -0.0000144900000000 ] - [ 0.0008853400000000, 0.0002838900000000, -0.0005766100000000 ] - [ 0.0008853400000000, -0.0002838900000000, -0.0005766100000000 ] - [ 0.0005812000000000, 0.0002136500000000, 0.0000307200000000 ] - [ 0.0005812000000000, -0.0002136500000000, 0.0000307200000000 ] - [ -0.0004730000000000, 0.0000000000000000, -0.0001642100000000 ] - [ -0.0003393600000000, 0.0000000000000000, -0.0000806000000000 ] - [ -0.0240163700000000, 0.0000000000000000, -0.0130440900000000 ] - [ -0.0003976700000000, 0.0000000000000000, -0.0000618500000000 ] - [ 0.0001760000000000, 0.0000396500000000, 0.0003954000000000 ] - [ 0.0001760000000000, -0.0000396500000000, 0.0003954000000000 ] - [ 0.0007926700000000, 0.0000234100000000, 0.0003153700000000 ] - [ 0.0007926700000000, -0.0000234100000000, 0.0003153700000000 ] - [ -0.0057832500000000, 0.0000000000000000, 0.0015437500000000 ] - [ -0.0001556000000000, 0.0000000000000000, 0.0002404600000000 ] - [ -0.0007679100000000, 0.0000000000000000, 0.0006036000000000 ] - [ -0.0001385600000000, 0.0000000000000000, 0.0003138900000000 ] - [ 0.0025340400000000, 0.0000000000000000, -0.0002308400000000 ] - [ 0.0000560500000000, 0.0000000000000000, -0.0003392100000000 ] - [ 0.0001330000000000, 0.0000000000000000, -0.0001327300000000 ] - [ -0.0000237600000000, 0.0000000000000000, -0.0002672200000000 ] - [ -0.0003537500000000, -0.0001003400000000, -0.0003601200000000 ] - [ -0.0003537500000000, 0.0001003400000000, -0.0003601200000000 ] - [ -0.0005155600000000, -0.0007665400000000, -0.0005624100000000 ] - [ -0.0005155600000000, 0.0007665400000000, -0.0005624100000000 ] - [ 0.0042109000000000, 0.0000000000000000, -0.0021560500000000 ] - [ 0.0005791900000000, 0.0000000000000000, -0.0001057900000000 ] - [ 0.0011643800000000, 0.0000000000000000, 0.0004142400000000 ] - [ 0.0005139300000000, 0.0000000000000000, -0.0000180000000000 ] - [ -0.0005690800000000, 0.0000843600000000, -0.0001008800000000 ] - [ -0.0005690800000000, -0.0000843600000000, -0.0001008800000000 ] - [ -0.0011247000000000, 0.0010879100000000, 0.0002207100000000 ] - [ -0.0011247000000000, -0.0010879100000000, 0.0002207100000000 ] - [ -0.0000990200000000, -0.0003000300000000, 0.0002232000000000 ] - [ -0.0000990200000000, 0.0003000300000000, 0.0002232000000000 ] - [ 0.0000474400000000, -0.0003841100000000, -0.0003352300000000 ] - [ 0.0000474400000000, 0.0003841100000000, -0.0003352300000000 ] - [ -0.0326953200000000, 0.0000000000000000, -0.0067984500000000 ] - [ 0.0003142700000000, 0.0000000000000000, 0.0000107800000000 ] - [ 0.0002363100000000, 0.0000000000000000, -0.0000106600000000 ] - [ 0.0004311200000000, 0.0000000000000000, 0.0000288800000000 ] - [ -0.0002124600000000, 0.0003109200000000, 0.0014077000000000 ] - [ -0.0002949400000000, -0.0000952100000000, 0.0003339200000000 ] - [ 0.0003661600000000, 0.0016950300000000, -0.0016763800000000 ] - [ -0.0001858500000000, -0.0001250600000000, 0.0000999000000000 ] - [ 0.0001351700000000, -0.0002565900000000, 0.0002940400000000 ] - [ -0.0029917100000000, 0.0024688700000000, 0.0009403300000000 ] - [ 0.0003045100000000, -0.0000451900000000, 0.0001870900000000 ] - [ 0.0002493800000000, 0.0000725400000000, 0.0001027000000000 ] - [ 0.0008785100000000, 0.0026615500000000, -0.0032761300000000 ] - [ 0.0004611900000000, -0.0001859800000000, -0.0003332900000000 ] - [ 0.0002681200000000, 0.0001784200000000, 0.0005652000000000 ] - [ 0.0003442800000000, -0.0000995900000000, -0.0001796800000000 ] - [ -0.0004320300000000, 0.0000846400000000, -0.0004653300000000 ] - [ -0.0003640300000000, -0.0000623000000000, -0.0002971600000000 ] - [ -0.0030268000000000, 0.0023757300000000, 0.0013879100000000 ] - [ -0.0005042300000000, -0.0002217400000000, -0.0001773900000000 ] - [ -0.0029917100000000, -0.0024688700000000, 0.0009403300000000 ] - [ 0.0001351700000000, 0.0002565900000000, 0.0002940400000000 ] - [ 0.0002493800000000, -0.0000725400000000, 0.0001027000000000 ] - [ 0.0003045100000000, 0.0000451900000000, 0.0001870900000000 ] - [ -0.0002124600000000, -0.0003109200000000, 0.0014077000000000 ] - [ -0.0002949400000000, 0.0000952100000000, 0.0003339200000000 ] - [ 0.0003661600000000, -0.0016950300000000, -0.0016763800000000 ] - [ -0.0001858500000000, 0.0001250600000000, 0.0000999000000000 ] - [ -0.0004320300000000, -0.0000846400000000, -0.0004653300000000 ] - [ -0.0003640300000000, 0.0000623000000000, -0.0002971600000000 ] - [ -0.0030268000000000, -0.0023757300000000, 0.0013879100000000 ] - [ -0.0005042300000000, 0.0002217400000000, -0.0001773900000000 ] - [ 0.0004611900000000, 0.0001859800000000, -0.0003332900000000 ] - [ 0.0008785100000000, -0.0026615500000000, -0.0032761300000000 ] - [ 0.0003442800000000, 0.0000995900000000, -0.0001796800000000 ] - [ 0.0002681200000000, -0.0001784200000000, 0.0005652000000000 ] - [ 0.0911413900000000, 0.0000000000000000, 0.0087854900000000 ] - [ 0.0001087600000000, 0.0000000000000000, 0.0000764200000000 ] - [ 0.0001273700000000, 0.0000000000000000, -0.0001323900000000 ] - [ -0.0003253600000000, 0.0000000000000000, 0.0001975900000000 ] - [ -0.0007022600000000, 0.0003561200000000, 0.0000160300000000 ] - [ -0.0007022600000000, -0.0003561200000000, 0.0000160300000000 ] - [ -0.0007011800000000, -0.0005510800000000, 0.0002728800000000 ] - [ -0.0007011800000000, 0.0005510800000000, 0.0002728800000000 ] - [ 0.0008058900000000, 0.0000243000000000, -0.0002484200000000 ] - [ 0.0008058900000000, -0.0000243000000000, -0.0002484200000000 ] - [ 0.0055079800000000, 0.0011581900000000, -0.0035786400000000 ] - [ 0.0055079800000000, -0.0011581900000000, -0.0035786400000000 ] - [ -0.0062220900000000, 0.0000000000000000, -0.0003735600000000 ] - [ -0.0007246800000000, 0.0000000000000000, -0.0001709900000000 ] - [ -0.0027074400000000, 0.0000000000000000, -0.0002931200000000 ] - [ -0.0006625500000000, 0.0000000000000000, -0.0002685400000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001381500000000, 0.0003420800000000, 0.0000876700000000 ] - [ 0.0000538400000000, -0.0006798800000000, 0.0000998800000000 ] - [ -0.0002010100000000, 0.0004522400000000, -0.0002321100000000 ] - [ 0.0001394400000000, -0.0007927000000000, 0.0003769100000000 ] - [ 0.0073499900000000, 0.0210874500000000, -0.0069659000000000 ] - [ 0.0001920800000000, -0.0030720100000000, -0.0005179400000000 ] - [ 0.0000267800000000, 0.0007207200000000, 0.0000010500000000 ] - [ -0.0000059400000000, -0.0003507900000000, 0.0001993800000000 ] - [ 0.0001462900000000, -0.0007386500000000, 0.0000301200000000 ] - [ -0.0001699100000000, 0.0004008300000000, -0.0003075600000000 ] - [ 0.0000841800000000, -0.0006921600000000, -0.0002709000000000 ] - [ -0.0001061600000000, 0.0003426000000000, 0.0000314500000000 ] - [ 0.0000001300000000, 0.0007221200000000, -0.0003404700000000 ] - [ -0.0000178600000000, -0.0003875600000000, 0.0001185200000000 ] - [ 0.0043536000000000, 0.0093694600000000, -0.0067953500000000 ] - [ 0.0004013300000000, -0.0029482200000000, -0.0000708500000000 ] - [ 0.0001972100000000, 0.0007518800000000, 0.0000886300000000 ] - [ -0.0001155700000000, -0.0003938800000000, -0.0002462200000000 ] - [ 0.0001360600000000, 0.0006899500000000, -0.0002495800000000 ] - [ -0.0000541200000000, -0.0003467600000000, 0.0000531200000000 ] - [ -0.0000293200000000, 0.0003805600000000, 0.0001185300000000 ] - [ -0.0000122400000000, -0.0007348000000000, -0.0003354200000000 ] - [ -0.0045984200000000, 0.0093774800000000, 0.0069516200000000 ] - [ -0.0004287500000000, -0.0032872800000000, -0.0001487200000000 ] - [ 0.0001074800000000, 0.0006852900000000, 0.0001290100000000 ] - [ -0.0000843000000000, -0.0003322700000000, 0.0001183900000000 ] - [ 0.0001709700000000, 0.0007966800000000, 0.0004496800000000 ] - [ -0.0001703700000000, -0.0004458200000000, -0.0001603300000000 ] - [ -0.0001638700000000, -0.0034223500000000, 0.0007371800000000 ] - [ -0.0069017100000000, 0.0196367600000000, 0.0068528800000000 ] - [ 0.0000360800000000, -0.0006958600000000, 0.0000171700000000 ] - [ 0.0000037200000000, 0.0003725700000000, 0.0002153000000000 ] - [ -0.0003030800000000, 0.0005739800000000, 0.0000519100000000 ] - [ -0.0003009100000000, -0.0004123400000000, 0.0000542800000000 ] - [ -0.0003002400000000, 0.0010707000000000, 0.0000542600000000 ] - [ -0.0003005400000000, -0.0005564200000000, 0.0000531700000000 ] - [ 0.0024379400000000, -0.0017079600000000, 0.0007986700000000 ] - [ -0.0018227700000000, -0.0017000800000000, -0.0006910300000000 ] - [ 0.0003790500000000, -0.0000646000000000, -0.0001542500000000 ] - [ 0.0002234800000000, -0.0000660400000000, 0.0002610000000000 ] - [ -0.0007485200000000, -0.0003354600000000, 0.0007382600000000 ] - [ 0.0013461200000000, -0.0003357900000000, -0.0008421600000000 ] - [ 0.0001777700000000, -0.0000430200000000, -0.0003971900000000 ] - [ 0.0004239200000000, -0.0000439300000000, 0.0002885200000000 ] - [ -0.0003006800000000, 0.0005088200000000, -0.0000556400000000 ] - [ -0.0003013200000000, -0.0003646900000000, -0.0000536400000000 ] - [ -0.0003889500000000, 0.0043621700000000, -0.0001228300000000 ] - [ -0.0003018300000000, -0.0010638400000000, -0.0000542500000000 ] - [ 0.0001004700000000, -0.0000045600000000, 0.0004576500000000 ] - [ 0.0000252100000000, -0.0000055900000000, 0.0001510800000000 ] - [ -0.0000162500000000, -0.0001707300000000, -0.0000108700000000 ] - [ 0.0001404400000000, -0.0001723400000000, 0.0006192300000000 ] - [ -0.0000723100000000, 0.0065700400000000, 0.0003176400000000 ] - [ -0.0000629100000000, -0.0009882100000000, 0.0003053200000000 ] - [ -0.0000633000000000, 0.0010411800000000, 0.0003025100000000 ] - [ -0.0000627900000000, -0.0005829800000000, 0.0003033700000000 ] - [ -0.0000652400000000, 0.0009024600000000, -0.0003037600000000 ] - [ -0.0000629200000000, -0.0005640300000000, -0.0003039200000000 ] - [ -0.0000629800000000, 0.0002930800000000, -0.0003049800000000 ] - [ -0.0000629300000000, -0.0002815500000000, -0.0003046200000000 ] - [ 0.0001975400000000, -0.0003149100000000, 0.0010566700000000 ] - [ -0.0000704400000000, -0.0003166100000000, -0.0016593000000000 ] - [ -0.0001121500000000, -0.0011806800000000, -0.0026292900000000 ] - [ 0.0002416000000000, -0.0011853900000000, 0.0020152900000000 ] - [ 0.0004694600000000, 0.0015220600000000, -0.0000410900000000 ] - [ 0.0004669600000000, -0.0006064300000000, -0.0000404000000000 ] - [ 0.0004676500000000, 0.0005254600000000, -0.0000411600000000 ] - [ 0.0004673500000000, -0.0004435600000000, -0.0000413000000000 ] - [ -0.0005915000000000, -0.0000904800000000, 0.0002085200000000 ] - [ -0.0003440100000000, -0.0000918600000000, -0.0002906300000000 ] - [ -0.0024303400000000, -0.0012675100000000, -0.0014848900000000 ] - [ 0.0014875500000000, -0.0012613800000000, 0.0013946200000000 ] - [ -0.0003462100000000, -0.0000892300000000, 0.0002241700000000 ] - [ -0.0005896800000000, -0.0000916000000000, -0.0001422700000000 ] - [ 0.0004270600000000, -0.0003189300000000, -0.0004452700000000 ] - [ -0.0013619300000000, -0.0003209000000000, 0.0005269800000000 ] - [ 0.0005392600000000, 0.0044723600000000, 0.0000594400000000 ] - [ 0.0004682900000000, -0.0009375200000000, 0.0000416400000000 ] - [ 0.0004673000000000, 0.0005472300000000, 0.0000403900000000 ] - [ 0.0004678700000000, -0.0003855600000000, 0.0000409100000000 ] - [ -0.0010946600000000, -0.0008719500000000, 0.0023579900000000 ] - [ -0.0001688300000000, 0.0007171300000000, -0.0001674300000000 ] - [ -0.0013938600000000, -0.0008889600000000, -0.0009149700000000 ] - [ -0.0000359600000000, 0.0009694600000000, 0.0007100000000000 ] - [ 0.0008557400000000, 0.0009546400000000, 0.0001205800000000 ] - [ -0.0023015800000000, -0.0009363700000000, -0.0002080600000000 ] - [ 0.0003779800000000, 0.0002895400000000, 0.0002479000000000 ] - [ 0.0002794200000000, -0.0003045700000000, 0.0002390800000000 ] - [ -0.0015499100000000, -0.0004232700000000, -0.0025833400000000 ] - [ 0.0005679400000000, 0.0008632000000000, 0.0002301700000000 ] - [ -0.0004602100000000, -0.0005632900000000, 0.0014937100000000 ] - [ 0.0006255100000000, 0.0007307000000000, -0.0006575900000000 ] - [ -0.0003907500000000, -0.0003027400000000, -0.0002622000000000 ] - [ -0.0002871300000000, 0.0002860100000000, -0.0002069400000000 ] - [ -0.0022870300000000, -0.0008203100000000, -0.0004854600000000 ] - [ 0.0001162300000000, 0.0008856500000000, -0.0003075300000000 ] - [ 0.0029800400000000, -0.0009292400000000, 0.0006842700000000 ] - [ -0.0001866000000000, 0.0009701000000000, 0.0003526400000000 ] - [ 0.0003871100000000, -0.0002897900000000, 0.0002355600000000 ] - [ 0.0002890000000000, 0.0003062500000000, 0.0002262500000000 ] - [ 0.0004234400000000, -0.0009024300000000, -0.0018910900000000 ] - [ -0.0004972000000000, 0.0007015500000000, 0.0006393500000000 ] - [ 0.0007286000000000, -0.0009102300000000, 0.0013897400000000 ] - [ -0.0006303700000000, 0.0009529700000000, -0.0002338200000000 ] - [ -0.0002752900000000, -0.0002851300000000, -0.0002103000000000 ] - [ -0.0003797700000000, 0.0003011300000000, -0.0002669200000000 ] - [ 0.0016203000000000, -0.0007938100000000, 0.0000068000000000 ] - [ -0.0007854100000000, 0.0009017000000000, -0.0001652700000000 ] - [ 0.0000976700000000, 0.0008470300000000, -0.0007068700000000 ] - [ 0.0022118300000000, -0.0004191400000000, 0.0021027400000000 ] - [ 0.0000404800000000, 0.0007139500000000, 0.0001852100000000 ] - [ 0.0011262700000000, -0.0005797000000000, -0.0019670700000000 ] - [ -0.0006168400000000, -0.0855636600000000, 0.0001759800000000 ] - [ -0.0004464400000000, 0.0058698300000000, 0.0002016200000000 ] - [ -0.0004469700000000, -0.0015137100000000, 0.0002074500000000 ] - [ -0.0004467900000000, 0.0014601200000000, 0.0002034700000000 ] - [ 0.0010014600000000, 0.0000626300000000, -0.0005763600000000 ] - [ -0.0001043600000000, 0.0000700500000000, 0.0009807600000000 ] - [ 0.0000953200000000, 0.0000643900000000, 0.0011839000000000 ] - [ 0.0007998100000000, 0.0000683600000000, -0.0007766200000000 ] - [ 0.0004202500000000, 0.0000115700000000, -0.0010600400000000 ] - [ 0.0004719100000000, 0.0000195000000000, 0.0006533000000000 ] - [ -0.0007302700000000, 0.0138931700000000, 0.0051355700000000 ] - [ 0.0016061700000000, 0.0138326400000000, -0.0054926700000000 ] - [ -0.0004430900000000, -0.0017632400000000, -0.0002007800000000 ] - [ -0.0004464500000000, 0.0016125500000000, -0.0002041800000000 ] - [ -0.0004468200000000, -0.0016348200000000, -0.0002026400000000 ] - [ -0.0004468900000000, 0.0015100400000000, -0.0002018100000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002045800000000, 0.0002023700000000, -0.0001217100000000 ] - [ -0.0000224400000000, -0.0004034400000000, 0.0000794600000000 ] - [ -0.0004912400000000, -0.0005393900000000, -0.0001308100000000 ] - [ -0.0000104200000000, 0.0000054600000000, 0.0001206100000000 ] - [ -0.0032457900000000, -0.0021961200000000, 0.0087225000000000 ] - [ -0.0003624100000000, 0.0002825300000000, 0.0010822800000000 ] - [ 0.0002349800000000, 0.0000149500000000, -0.0008444200000000 ] - [ 0.0001023700000000, 0.0000236500000000, -0.0003222200000000 ] - [ 0.0000888500000000, 0.0000803400000000, 0.0001346500000000 ] - [ -0.0003396900000000, -0.0006257000000000, 0.0000564700000000 ] - [ -0.0000143700000000, -0.0003672900000000, -0.0003639600000000 ] - [ 0.0000187400000000, -0.0000120100000000, -0.0004835800000000 ] - [ 0.0001870800000000, -0.0001515000000000, -0.0015178400000000 ] - [ -0.0000283500000000, 0.0004584500000000, -0.0003730000000000 ] - [ -0.0063454200000000, -0.0043527000000000, 0.0151094200000000 ] - [ 0.0000875900000000, -0.0002175000000000, 0.0001048300000000 ] - [ -0.0003396900000000, 0.0006257000000000, 0.0000564700000000 ] - [ 0.0000888500000000, -0.0000803400000000, 0.0001346500000000 ] - [ 0.0000187400000000, 0.0000120100000000, -0.0004835800000000 ] - [ -0.0000143700000000, 0.0003672900000000, -0.0003639600000000 ] - [ 0.0001870800000000, 0.0001515000000000, -0.0015178400000000 ] - [ -0.0000283500000000, -0.0004584500000000, -0.0003730000000000 ] - [ -0.0063454200000000, 0.0043527000000000, 0.0151094200000000 ] - [ 0.0000875900000000, 0.0002175000000000, 0.0001048300000000 ] - [ 0.0002045800000000, -0.0002023700000000, -0.0001217100000000 ] - [ -0.0000224400000000, 0.0004034400000000, 0.0000794600000000 ] - [ -0.0004912400000000, 0.0005393900000000, -0.0001308100000000 ] - [ -0.0000104200000000, -0.0000054600000000, 0.0001206100000000 ] - [ -0.0003624100000000, -0.0002825300000000, 0.0010822800000000 ] - [ -0.0032457900000000, 0.0021961200000000, 0.0087225000000000 ] - [ 0.0001023700000000, -0.0000236500000000, -0.0003222200000000 ] - [ 0.0002349800000000, -0.0000149500000000, -0.0008444200000000 ] - [ -0.0011535600000000, 0.0000000000000000, -0.0005109500000000 ] - [ -0.0003136200000000, 0.0000000000000000, 0.0000645900000000 ] - [ 0.0006925000000000, 0.0000000000000000, -0.0003757300000000 ] - [ -0.0002311900000000, 0.0000000000000000, 0.0000259400000000 ] - [ 0.0008264700000000, -0.0001211300000000, 0.0018950600000000 ] - [ 0.0008264700000000, 0.0001211300000000, 0.0018950600000000 ] - [ 0.0000281100000000, 0.0000386200000000, -0.0006282500000000 ] - [ 0.0000281100000000, -0.0000386200000000, -0.0006282500000000 ] - [ 0.0005823300000000, 0.0003852400000000, 0.0002789400000000 ] - [ 0.0005823300000000, -0.0003852400000000, 0.0002789400000000 ] - [ 0.0002130000000000, -0.0002514500000000, -0.0004293100000000 ] - [ 0.0002130000000000, 0.0002514500000000, -0.0004293100000000 ] - [ -0.0004928000000000, 0.0000000000000000, -0.0016536200000000 ] - [ -0.0003476300000000, 0.0000000000000000, -0.0002404200000000 ] - [ 0.0157542400000000, 0.0000000000000000, 0.0161366500000000 ] - [ -0.0002836500000000, 0.0000000000000000, 0.0001568000000000 ] - [ 0.0000193200000000, 0.0001098600000000, -0.0001345500000000 ] - [ 0.0000193200000000, -0.0001098600000000, -0.0001345500000000 ] - [ 0.0000303700000000, -0.0001277900000000, 0.0006651300000000 ] - [ 0.0000303700000000, 0.0001277900000000, 0.0006651300000000 ] - [ -0.0002765300000000, 0.0000000000000000, 0.0344574600000000 ] - [ -0.0000572300000000, 0.0000000000000000, 0.0006817300000000 ] - [ 0.0000313400000000, 0.0000000000000000, -0.0025392200000000 ] - [ -0.0000724200000000, 0.0000000000000000, -0.0000991100000000 ] - [ -0.0005494500000000, 0.0000000000000000, 0.0010219000000000 ] - [ -0.0000488900000000, 0.0000000000000000, 0.0000428200000000 ] - [ -0.0001751800000000, 0.0000000000000000, -0.0011909200000000 ] - [ -0.0000725100000000, 0.0000000000000000, -0.0006437900000000 ] - [ 0.0000639100000000, 0.0008738900000000, -0.0011085500000000 ] - [ 0.0000639100000000, -0.0008738900000000, -0.0011085500000000 ] - [ -0.0001653800000000, -0.0014542400000000, -0.0007209200000000 ] - [ -0.0001653800000000, 0.0014542400000000, -0.0007209200000000 ] - [ 0.0028528500000000, 0.0000000000000000, 0.0004244800000000 ] - [ 0.0004283200000000, 0.0000000000000000, 0.0001500600000000 ] - [ 0.0001811500000000, 0.0000000000000000, -0.0007469600000000 ] - [ 0.0004826100000000, 0.0000000000000000, -0.0002323500000000 ] - [ -0.0004696100000000, 0.0003354600000000, -0.0005834800000000 ] - [ -0.0004696100000000, -0.0003354600000000, -0.0005834800000000 ] - [ -0.0006491100000000, -0.0003982600000000, 0.0008145700000000 ] - [ -0.0006491100000000, 0.0003982600000000, 0.0008145700000000 ] - [ -0.0008399000000000, 0.0004705600000000, -0.0002132600000000 ] - [ -0.0008399000000000, -0.0004705600000000, -0.0002132600000000 ] - [ 0.0001266400000000, -0.0003538900000000, -0.0000353200000000 ] - [ 0.0001266400000000, 0.0003538900000000, -0.0000353200000000 ] - [ 0.0035828500000000, 0.0000000000000000, 0.0060729500000000 ] - [ 0.0005655100000000, 0.0000000000000000, 0.0003170600000000 ] - [ 0.0003006400000000, 0.0000000000000000, -0.0008860600000000 ] - [ 0.0003869200000000, 0.0000000000000000, -0.0002267000000000 ] - [ -0.0024489300000000, 0.0024193100000000, 0.0017848600000000 ] - [ -0.0003717000000000, -0.0003433100000000, 0.0001424400000000 ] - [ 0.0006532800000000, -0.0013945700000000, 0.0022542800000000 ] - [ -0.0001924500000000, 0.0003273400000000, 0.0003905600000000 ] - [ 0.0003871100000000, 0.0000379000000000, -0.0001559900000000 ] - [ 0.0008115800000000, -0.0009164500000000, -0.0017590400000000 ] - [ 0.0002830700000000, -0.0000838800000000, 0.0005738200000000 ] - [ 0.0002115500000000, -0.0000270900000000, 0.0009552500000000 ] - [ 0.0032884500000000, -0.0033855500000000, 0.0012131900000000 ] - [ 0.0003724400000000, 0.0003257900000000, -0.0005299600000000 ] - [ -0.0003544000000000, 0.0004208300000000, 0.0014704900000000 ] - [ 0.0002343300000000, -0.0002731700000000, 0.0000936000000000 ] - [ -0.0001586600000000, -0.0000698900000000, 0.0004727400000000 ] - [ -0.0003068600000000, 0.0001229900000000, 0.0000482400000000 ] - [ -0.0013707000000000, -0.0006230500000000, -0.0019696300000000 ] - [ -0.0004204500000000, -0.0001418000000000, -0.0005332900000000 ] - [ 0.0008115800000000, 0.0009164500000000, -0.0017590400000000 ] - [ 0.0003871100000000, -0.0000379000000000, -0.0001559900000000 ] - [ 0.0002115500000000, 0.0000270900000000, 0.0009552500000000 ] - [ 0.0002830700000000, 0.0000838800000000, 0.0005738200000000 ] - [ -0.0024489300000000, -0.0024193100000000, 0.0017848600000000 ] - [ -0.0003717000000000, 0.0003433100000000, 0.0001424400000000 ] - [ 0.0006532800000000, 0.0013945700000000, 0.0022542800000000 ] - [ -0.0001924500000000, -0.0003273400000000, 0.0003905600000000 ] - [ -0.0001586600000000, 0.0000698900000000, 0.0004727400000000 ] - [ -0.0003068600000000, -0.0001229900000000, 0.0000482400000000 ] - [ -0.0013707000000000, 0.0006230500000000, -0.0019696300000000 ] - [ -0.0004204500000000, 0.0001418000000000, -0.0005332900000000 ] - [ 0.0003724400000000, -0.0003257900000000, -0.0005299600000000 ] - [ 0.0032884500000000, 0.0033855500000000, 0.0012131900000000 ] - [ 0.0002343300000000, 0.0002731700000000, 0.0000936000000000 ] - [ -0.0003544000000000, -0.0004208300000000, 0.0014704900000000 ] - [ -0.0093177300000000, 0.0000000000000000, -0.0973257500000000 ] - [ -0.0003199400000000, 0.0000000000000000, -0.0007927500000000 ] - [ -0.0001078200000000, 0.0000000000000000, 0.0047971000000000 ] - [ -0.0004415900000000, 0.0000000000000000, 0.0010411900000000 ] - [ 0.0005140700000000, -0.0009792800000000, 0.0004193400000000 ] - [ 0.0005140700000000, 0.0009792800000000, 0.0004193400000000 ] - [ 0.0002621600000000, 0.0007789500000000, 0.0004143200000000 ] - [ 0.0002621600000000, -0.0007789500000000, 0.0004143200000000 ] - [ 0.0004947500000000, -0.0008525400000000, 0.0018175900000000 ] - [ 0.0004947500000000, 0.0008525400000000, 0.0018175900000000 ] - [ 0.0038193000000000, 0.0053104800000000, -0.0073093800000000 ] - [ 0.0038193000000000, -0.0053104800000000, -0.0073093800000000 ] - [ -0.0006038600000000, 0.0000000000000000, -0.0006076800000000 ] - [ -0.0004157300000000, 0.0000000000000000, -0.0006317200000000 ] - [ -0.0005407200000000, 0.0000000000000000, 0.0013828200000000 ] - [ -0.0005131800000000, 0.0000000000000000, 0.0002378100000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002364400000000, -0.0005496000000000, 0.0003385400000000 ] - [ -0.0000071700000000, 0.0000577800000000, 0.0001378700000000 ] - [ 0.0004620000000000, 0.0001927500000000, 0.0003511200000000 ] - [ -0.0000188800000000, -0.0003515400000000, 0.0000983100000000 ] - [ 0.0033059400000000, 0.0026175100000000, -0.0085019100000000 ] - [ 0.0003907200000000, 0.0000578600000000, -0.0008628800000000 ] - [ -0.0002061600000000, 0.0003278800000000, 0.0010625200000000 ] - [ -0.0000732800000000, 0.0003240500000000, 0.0005416400000000 ] - [ -0.0000593000000000, -0.0004267800000000, -0.0003537800000000 ] - [ 0.0003683300000000, 0.0002786600000000, -0.0002778700000000 ] - [ 0.0000441700000000, 0.0000209500000000, 0.0001466900000000 ] - [ 0.0000116500000000, -0.0003329300000000, 0.0002669200000000 ] - [ -0.0002160000000000, 0.0005023900000000, 0.0013048600000000 ] - [ -0.0000008400000000, -0.0001140800000000, 0.0001548500000000 ] - [ 0.0060634100000000, 0.0042749800000000, -0.0149603600000000 ] - [ -0.0001178600000000, 0.0005651200000000, -0.0003216900000000 ] - [ 0.0003683300000000, -0.0002786600000000, -0.0002778700000000 ] - [ -0.0000593000000000, 0.0004267800000000, -0.0003537800000000 ] - [ 0.0000116500000000, 0.0003329300000000, 0.0002669200000000 ] - [ 0.0000441700000000, -0.0000209500000000, 0.0001466900000000 ] - [ -0.0002160000000000, -0.0005023900000000, 0.0013048600000000 ] - [ -0.0000008400000000, 0.0001140800000000, 0.0001548500000000 ] - [ 0.0060634100000000, -0.0042749800000000, -0.0149603600000000 ] - [ -0.0001178600000000, -0.0005651200000000, -0.0003216900000000 ] - [ -0.0002364400000000, 0.0005496000000000, 0.0003385400000000 ] - [ -0.0000071700000000, -0.0000577800000000, 0.0001378700000000 ] - [ 0.0004620000000000, -0.0001927500000000, 0.0003511200000000 ] - [ -0.0000188800000000, 0.0003515400000000, 0.0000983100000000 ] - [ 0.0003907200000000, -0.0000578600000000, -0.0008628800000000 ] - [ 0.0033059400000000, -0.0026175100000000, -0.0085019100000000 ] - [ -0.0000732800000000, -0.0003240500000000, 0.0005416400000000 ] - [ -0.0002061600000000, -0.0003278800000000, 0.0010625200000000 ] - [ 0.0005545200000000, 0.0000000000000000, 0.0006161500000000 ] - [ -0.0002894400000000, 0.0000000000000000, 0.0000430400000000 ] - [ -0.0012919100000000, 0.0000000000000000, 0.0004848700000000 ] - [ -0.0003727500000000, 0.0000000000000000, 0.0000836000000000 ] - [ -0.0002256200000000, 0.0001202100000000, -0.0017852600000000 ] - [ -0.0002256200000000, -0.0001202100000000, -0.0017852600000000 ] - [ 0.0005769200000000, -0.0000401100000000, 0.0007380700000000 ] - [ 0.0005769200000000, 0.0000401100000000, 0.0007380700000000 ] - [ 0.0000233100000000, -0.0003861000000000, -0.0003920900000000 ] - [ 0.0000233100000000, 0.0003861000000000, -0.0003920900000000 ] - [ 0.0003895800000000, 0.0002502900000000, 0.0003225300000000 ] - [ 0.0003895800000000, -0.0002502900000000, 0.0003225300000000 ] - [ -0.0001132500000000, 0.0000000000000000, 0.0015496900000000 ] - [ -0.0002567100000000, 0.0000000000000000, 0.0001313100000000 ] - [ -0.0158105700000000, 0.0000000000000000, -0.0160249200000000 ] - [ -0.0003193000000000, 0.0000000000000000, -0.0002644300000000 ] - [ 0.0001066400000000, -0.0001106700000000, 0.0007428000000000 ] - [ 0.0001066400000000, 0.0001106700000000, 0.0007428000000000 ] - [ 0.0000957500000000, 0.0001283300000000, -0.0000547800000000 ] - [ 0.0000957500000000, -0.0001283300000000, -0.0000547800000000 ] - [ 0.0002053800000000, 0.0000000000000000, -0.0357211600000000 ] - [ -0.0000692900000000, 0.0000000000000000, -0.0000764400000000 ] - [ -0.0001572300000000, 0.0000000000000000, 0.0031369500000000 ] - [ -0.0000535100000000, 0.0000000000000000, 0.0007097000000000 ] - [ 0.0004185800000000, 0.0000000000000000, -0.0016340200000000 ] - [ -0.0000768900000000, 0.0000000000000000, -0.0006526500000000 ] - [ 0.0000491200000000, 0.0000000000000000, 0.0005831100000000 ] - [ -0.0000532900000000, 0.0000000000000000, 0.0000356800000000 ] - [ 0.0000618500000000, -0.0008790200000000, 0.0004980100000000 ] - [ 0.0000618500000000, 0.0008790200000000, 0.0004980100000000 ] - [ 0.0002936800000000, 0.0014526200000000, 0.0001181900000000 ] - [ 0.0002936800000000, -0.0014526200000000, 0.0001181900000000 ] - [ -0.0019366800000000, 0.0000000000000000, -0.0005095100000000 ] - [ 0.0005078000000000, 0.0000000000000000, -0.0002331900000000 ] - [ 0.0007513800000000, 0.0000000000000000, 0.0006659600000000 ] - [ 0.0004525000000000, 0.0000000000000000, 0.0001510100000000 ] - [ -0.0004666700000000, -0.0003381900000000, 0.0005020800000000 ] - [ -0.0004666700000000, 0.0003381900000000, 0.0005020800000000 ] - [ -0.0002846300000000, 0.0003985800000000, -0.0008916800000000 ] - [ -0.0002846300000000, -0.0003985800000000, -0.0008916800000000 ] - [ -0.0000923500000000, -0.0004727400000000, 0.0002952900000000 ] - [ -0.0000923500000000, 0.0004727400000000, 0.0002952900000000 ] - [ -0.0010622700000000, 0.0003537000000000, 0.0001189700000000 ] - [ -0.0010622700000000, -0.0003537000000000, 0.0001189700000000 ] - [ -0.0026482000000000, 0.0000000000000000, -0.0060102000000000 ] - [ 0.0003686100000000, 0.0000000000000000, -0.0002356800000000 ] - [ 0.0006381100000000, 0.0000000000000000, 0.0009691500000000 ] - [ 0.0005490800000000, 0.0000000000000000, 0.0003097600000000 ] - [ 0.0017953800000000, -0.0024226300000000, -0.0013144800000000 ] - [ -0.0002950000000000, 0.0003600200000000, 0.0003341300000000 ] - [ -0.0013128100000000, 0.0014042100000000, -0.0017785000000000 ] - [ -0.0004744700000000, -0.0003114700000000, 0.0000813900000000 ] - [ 0.0002781400000000, -0.0000549200000000, 0.0006300400000000 ] - [ -0.0001538900000000, 0.0009008800000000, 0.0022326300000000 ] - [ 0.0003844100000000, 0.0000685900000000, -0.0001003500000000 ] - [ 0.0004570200000000, 0.0000099800000000, -0.0004822600000000 ] - [ -0.0026455800000000, 0.0034210800000000, -0.0016835700000000 ] - [ 0.0002947900000000, -0.0003107200000000, 0.0000583600000000 ] - [ 0.0010188200000000, -0.0003996400000000, -0.0019446500000000 ] - [ 0.0004325500000000, 0.0002891000000000, -0.0005691100000000 ] - [ -0.0005100000000000, 0.0000547200000000, -0.0009471400000000 ] - [ -0.0003605600000000, -0.0001397400000000, -0.0005222100000000 ] - [ 0.0007057900000000, 0.0006027800000000, 0.0014888300000000 ] - [ -0.0002457300000000, 0.0001261900000000, 0.0000591500000000 ] - [ -0.0001538900000000, -0.0009008800000000, 0.0022326300000000 ] - [ 0.0002781400000000, 0.0000549200000000, 0.0006300400000000 ] - [ 0.0004570200000000, -0.0000099800000000, -0.0004822600000000 ] - [ 0.0003844100000000, -0.0000685900000000, -0.0001003500000000 ] - [ 0.0017953800000000, 0.0024226300000000, -0.0013144800000000 ] - [ -0.0002950000000000, -0.0003600200000000, 0.0003341300000000 ] - [ -0.0013128100000000, -0.0014042100000000, -0.0017785000000000 ] - [ -0.0004744700000000, 0.0003114700000000, 0.0000813900000000 ] - [ -0.0005100000000000, -0.0000547200000000, -0.0009471400000000 ] - [ -0.0003605600000000, 0.0001397400000000, -0.0005222100000000 ] - [ 0.0007057900000000, -0.0006027800000000, 0.0014888300000000 ] - [ -0.0002457300000000, -0.0001261900000000, 0.0000591500000000 ] - [ 0.0002947900000000, 0.0003107200000000, 0.0000583600000000 ] - [ -0.0026455800000000, -0.0034210800000000, -0.0016835700000000 ] - [ 0.0004325500000000, -0.0002891000000000, -0.0005691100000000 ] - [ 0.0010188200000000, 0.0003996400000000, -0.0019446500000000 ] - [ 0.0082705100000000, 0.0000000000000000, 0.0987164800000000 ] - [ -0.0005713000000000, 0.0000000000000000, 0.0011983400000000 ] - [ -0.0007866100000000, 0.0000000000000000, -0.0043920000000000 ] - [ -0.0004521200000000, 0.0000000000000000, -0.0006376800000000 ] - [ 0.0003773300000000, 0.0009810400000000, -0.0000084800000000 ] - [ 0.0003773300000000, -0.0009810400000000, -0.0000084800000000 ] - [ 0.0006323000000000, -0.0007780500000000, -0.0000134700000000 ] - [ 0.0006323000000000, 0.0007780500000000, -0.0000134700000000 ] - [ 0.0003987000000000, 0.0008609800000000, -0.0022244300000000 ] - [ 0.0003987000000000, -0.0008609800000000, -0.0022244300000000 ] - [ -0.0029113500000000, -0.0053176000000000, 0.0068689900000000 ] - [ -0.0029113500000000, 0.0053176000000000, 0.0068689900000000 ] - [ -0.0002777600000000, 0.0000000000000000, 0.0002123200000000 ] - [ -0.0004789700000000, 0.0000000000000000, 0.0002289400000000 ] - [ -0.0003537500000000, 0.0000000000000000, -0.0017923300000000 ] - [ -0.0003806700000000, 0.0000000000000000, -0.0006454500000000 ]