# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f8b4ec2-1d9b-44a8-a526-6f7d38e93c2e/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 Li2ThN2 / P-3 (147) / materials id 27487](https://mdr.nims.go.jp/datasets/97b1e187-5521-44b0-bd65-92c45383d122) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.367348250000000, 0.000000140000000, 0.000000000000000 ] # a - [ -3.183674240000000, 5.514285260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.460838170000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.313145220000000, 0.363125230000000, 0.408417250000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.049980010000000, 0.686854780000000, 0.408417250000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.636874770000000, 0.950019990000000, 0.408417250000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.363125230000000, 0.049980010000000, 0.591582750000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.686854780000000, 0.636874770000000, 0.591582750000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.950019990000000, 0.313145220000000, 0.591582750000000 ] mass: 6.941000 - symbol: N # 7 coordinates: [ 0.669779030000000, 0.010860070000000, 0.773321760000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.989139930000000, 0.658918950000000, 0.773321760000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.341081050000000, 0.330220970000000, 0.773321760000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.330220970000000, 0.989139930000000, 0.226678240000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.658918950000000, 0.669779030000000, 0.226678240000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.010860070000000, 0.341081050000000, 0.226678240000000 ] mass: 14.006700 - symbol: Th # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.025747490000000 ] mass: 232.038060 - symbol: Th # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.974252510000000 ] mass: 232.038060 - symbol: Th # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.157051247716143, 0.090673584723787, 0.000000000000000 ] # a* - [ -0.000000003987312, 0.181347162896991, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183122071899816 ] # c*unit_cell: lattice: - [ 6.367348250000000, 0.000000140000000, 0.000000000000000 ] # a - [ -3.183674240000000, 5.514285260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.460838170000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.313145220000000, 0.363125230000000, 0.408417250000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.049980010000000, 0.686854780000000, 0.408417250000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.636874770000000, 0.950019990000000, 0.408417250000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.363125230000000, 0.049980010000000, 0.591582750000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.686854780000000, 0.636874770000000, 0.591582750000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.950019990000000, 0.313145220000000, 0.591582750000000 ] mass: 6.941000 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.669779030000000, 0.010860070000000, 0.773321760000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.989139930000000, 0.658918950000000, 0.773321760000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.341081050000000, 0.330220970000000, 0.773321760000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.330220970000000, 0.989139930000000, 0.226678240000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.658918950000000, 0.669779030000000, 0.226678240000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.010860070000000, 0.341081050000000, 0.226678240000000 ] mass: 14.006700 reduced_to: 12 - symbol: Th # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.025747490000000 ] mass: 232.038060 reduced_to: 13 - symbol: Th # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.974252510000000 ] mass: 232.038060 reduced_to: 14 - symbol: Th # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 15supercell: lattice: - [ 12.734696500000000, 0.000000280000000, 0.000000000000000 ] # a - [ -6.367348480000000, 11.028570520000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.921676339999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.156572610000000, 0.181562615000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.656572610000000, 0.181562615000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.156572610000000, 0.681562615000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.656572610000000, 0.681562615000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.156572610000000, 0.181562615000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.656572610000000, 0.181562615000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.156572610000000, 0.681562615000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.656572610000000, 0.681562615000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.024990005000000, 0.343427390000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.524990005000000, 0.343427390000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.024990005000000, 0.843427390000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.524990005000000, 0.843427390000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.024990005000000, 0.343427390000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.524990005000000, 0.343427390000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.024990005000000, 0.843427390000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.524990005000000, 0.843427390000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.318437385000000, 0.475009995000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.818437385000000, 0.475009995000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.318437385000000, 0.975009995000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.818437385000000, 0.975009995000000, 0.204208625000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.318437385000000, 0.475009995000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.818437385000000, 0.475009995000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.318437385000000, 0.975009995000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.818437385000000, 0.975009995000000, 0.704208625000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.181562615000000, 0.024990005000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.681562615000000, 0.024990005000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.181562615000000, 0.524990005000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.681562615000000, 0.524990005000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.181562615000000, 0.024990005000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.681562615000000, 0.024990005000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.181562615000000, 0.524990005000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.681562615000000, 0.524990005000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.343427390000000, 0.318437385000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.843427390000000, 0.318437385000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.343427390000000, 0.818437385000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.843427390000000, 0.818437385000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.343427390000000, 0.318437385000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.843427390000000, 0.318437385000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.343427390000000, 0.818437385000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.843427390000000, 0.818437385000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.475009995000000, 0.156572610000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.975009995000000, 0.156572610000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.475009995000000, 0.656572610000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.975009995000000, 0.656572610000000, 0.295791375000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.475009995000000, 0.156572610000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 46 coordinates: [ 0.975009995000000, 0.156572610000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 47 coordinates: [ 0.475009995000000, 0.656572610000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 48 coordinates: [ 0.975009995000000, 0.656572610000000, 0.795791375000000 ] mass: 6.941000 reduced_to: 41 - symbol: N # 49 coordinates: [ 0.334889515000000, 0.005430035000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.834889515000000, 0.005430035000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.334889515000000, 0.505430035000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.834889515000000, 0.505430035000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.334889515000000, 0.005430035000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.834889515000000, 0.005430035000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.334889515000000, 0.505430035000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.834889515000000, 0.505430035000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.494569965000000, 0.329459475000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.994569965000000, 0.329459475000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.494569965000000, 0.829459475000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.994569965000000, 0.829459475000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.494569965000000, 0.329459475000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 62 coordinates: [ 0.994569965000000, 0.329459475000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 63 coordinates: [ 0.494569965000000, 0.829459475000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 64 coordinates: [ 0.994569965000000, 0.829459475000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 65 coordinates: [ 0.170540525000000, 0.165110485000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.670540525000000, 0.165110485000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.170540525000000, 0.665110485000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.670540525000000, 0.665110485000000, 0.386660880000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.170540525000000, 0.165110485000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 70 coordinates: [ 0.670540525000000, 0.165110485000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 71 coordinates: [ 0.170540525000000, 0.665110485000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 72 coordinates: [ 0.670540525000000, 0.665110485000000, 0.886660880000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 73 coordinates: [ 0.165110485000000, 0.494569965000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.665110485000000, 0.494569965000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.165110485000000, 0.994569965000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.665110485000000, 0.994569965000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.165110485000000, 0.494569965000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.665110485000000, 0.494569965000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.165110485000000, 0.994569965000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.665110485000000, 0.994569965000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 81 coordinates: [ 0.329459475000000, 0.334889515000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.829459475000000, 0.334889515000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.329459475000000, 0.834889515000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.829459475000000, 0.834889515000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.329459475000000, 0.334889515000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 86 coordinates: [ 0.829459475000000, 0.334889515000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 87 coordinates: [ 0.329459475000000, 0.834889515000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 88 coordinates: [ 0.829459475000000, 0.834889515000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 89 coordinates: [ 0.005430035000000, 0.170540525000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 90 coordinates: [ 0.505430035000000, 0.170540525000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 91 coordinates: [ 0.005430035000000, 0.670540525000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 92 coordinates: [ 0.505430035000000, 0.670540525000000, 0.113339120000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 93 coordinates: [ 0.005430035000000, 0.170540525000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 94 coordinates: [ 0.505430035000000, 0.170540525000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 95 coordinates: [ 0.005430035000000, 0.670540525000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 96 coordinates: [ 0.505430035000000, 0.670540525000000, 0.613339120000000 ] mass: 14.006700 reduced_to: 89 - symbol: Th # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.012873745000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.012873745000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.012873745000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.012873745000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.512873745000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.512873745000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.512873745000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.512873745000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.487126255000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.487126255000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.487126255000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.487126255000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.987126255000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.987126255000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.987126255000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.987126255000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 113born_effective_charge:- # 1 (Li) - [ 0.761992190000000, -0.022038990000000, -0.053843940000000 ] - [ -0.026468110000000, 0.799455630000000, 0.022894880000000 ] - [ 0.017699640000000, -0.010421900000000, 1.174260200000000 ]- # 2 (Li) - [ 0.811093960432503, -0.001880810362507, 0.046749517610567 ] - [ -0.006309930406125, 0.750353859567497, 0.035182779935551 ] - [ -0.017875450188184, -0.010117387862367, 1.174260200000000 ]- # 3 (Li) - [ 0.769085579575020, 0.030563480293046, 0.007094422389433 ] - [ 0.026134360453315, 0.792362240424980, -0.058077659935551 ] - [ 0.000175810188184, 0.020539287862367, 1.174260200000000 ]- # 4 (Li) - [ 0.769085579575020, 0.030563480293046, 0.007094422389433 ] - [ 0.026134360453315, 0.792362240424980, -0.058077659935551 ] - [ 0.000175810188184, 0.020539287862367, 1.174260200000000 ]- # 5 (Li) - [ 0.761992190000000, -0.022038990000000, -0.053843940000000 ] - [ -0.026468110000000, 0.799455630000000, 0.022894880000000 ] - [ 0.017699640000000, -0.010421900000000, 1.174260200000000 ]- # 6 (Li) - [ 0.811093960432503, -0.001880810362507, 0.046749517610567 ] - [ -0.006309930406125, 0.750353859567497, 0.035182779935551 ] - [ -0.017875450188184, -0.010117387862367, 1.174260200000000 ]- # 7 (N) - [ -3.623129810000000, -0.029276610000000, -0.035718250000000 ] - [ -0.024824190000000, -3.670500610000000, -0.055715850000000 ] - [ -0.009022100000000, -0.032563490000000, -2.734428380000000 ]- # 8 (N) - [ -3.682084243589543, -0.009213168195761, 0.066110466447594 ] - [ -0.004760747995003, -3.611546176410457, -0.003074986985202 ] - [ 0.032711859614301, 0.008468377249543, -2.734428380000000 ]- # 9 (N) - [ -3.635231576418019, 0.031811147990486, -0.030392216447594 ] - [ 0.036263568222666, -3.658398843581981, 0.058790836985202 ] - [ -0.023689759614301, 0.024095112750457, -2.734428380000000 ]- # 10 (N) - [ -3.623129810000000, -0.029276610000000, -0.035718250000000 ] - [ -0.024824190000000, -3.670500610000000, -0.055715850000000 ] - [ -0.009022100000000, -0.032563490000000, -2.734428380000000 ]- # 11 (N) - [ -3.635231576418019, 0.031811147990486, -0.030392216447594 ] - [ 0.036263568222666, -3.658398843581981, 0.058790836985202 ] - [ -0.023689759614301, 0.024095112750457, -2.734428380000000 ]- # 12 (N) - [ -3.682084243589543, -0.009213168195761, 0.066110466447594 ] - [ -0.004760747995003, -3.611546176410457, -0.003074986985202 ] - [ 0.032711859614301, 0.008468377249543, -2.734428380000000 ]- # 13 (Th) - [ 5.716654900000000, 0.043591140000000, 0.000000000000000 ] - [ -0.043591140000000, 5.716654900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.124514380000000 ]- # 14 (Th) - [ 5.716654900000000, 0.043591140000000, 0.000000000000000 ] - [ -0.043591140000000, 5.716654900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.124514380000000 ]- # 15 (Th) - [ 5.763238020000000, -0.087112390000000, 0.000000000000000 ] - [ 0.087112390000000, 5.763238020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.111980290000000 ]dielectric_constant: - [ 7.796876140000000, 0.000004160000000, 0.000000000000000 ] - [ -0.000004160000000, 7.796876150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.749268570000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000002198717, 0.0000000000000000 ] forces: - [ -0.0446235000000000, -0.0028926800000000, -0.0106071000000000 ] - [ 0.0003670200000000, -0.0001670800000000, -0.0002382400000000 ] - [ 0.0002742000000000, -0.0002816500000000, -0.0002365300000000 ] - [ 0.0002531200000000, -0.0000793900000000, -0.0002281500000000 ] - [ 0.0001785900000000, -0.0001776000000000, -0.0001560600000000 ] - [ 0.0002851300000000, -0.0001765900000000, -0.0002272800000000 ] - [ 0.0002151600000000, -0.0001900700000000, -0.0002373800000000 ] - [ 0.0002158800000000, -0.0001545500000000, -0.0002265000000000 ] - [ 0.0009953100000000, -0.0012862900000000, -0.0003516500000000 ] - [ 0.0000268200000000, -0.0001182500000000, -0.0001848600000000 ] - [ -0.0005041600000000, -0.0004466000000000, -0.0000676400000000 ] - [ -0.0001684900000000, -0.0000023000000000, -0.0002209900000000 ] - [ -0.0003076300000000, -0.0000866200000000, -0.0001621100000000 ] - [ -0.0002380200000000, -0.0000852200000000, -0.0002752900000000 ] - [ -0.0002715500000000, -0.0001051200000000, -0.0002303800000000 ] - [ -0.0002335500000000, -0.0000580400000000, -0.0002158100000000 ] - [ -0.0004095600000000, 0.0004898100000000, -0.0000437500000000 ] - [ 0.0001395600000000, 0.0001906800000000, -0.0002163600000000 ] - [ 0.0003096200000000, 0.0003010700000000, -0.0001506500000000 ] - [ 0.0004078400000000, 0.0009889900000000, -0.0004685200000000 ] - [ 0.0000189000000000, 0.0002918900000000, -0.0002356500000000 ] - [ 0.0000774200000000, 0.0002503800000000, -0.0002166300000000 ] - [ 0.0000410400000000, 0.0002681400000000, -0.0002696700000000 ] - [ 0.0000135900000000, 0.0002948800000000, -0.0001441400000000 ] - [ 0.0026182000000000, -0.0076155100000000, 0.0049390800000000 ] - [ 0.0001184700000000, -0.0002570000000000, 0.0001531900000000 ] - [ -0.0001745900000000, -0.0003805200000000, 0.0001723900000000 ] - [ 0.0000058200000000, -0.0002082300000000, 0.0002396800000000 ] - [ -0.0000722800000000, -0.0002616700000000, 0.0001484900000000 ] - [ 0.0000381700000000, -0.0002703900000000, 0.0002528800000000 ] - [ -0.0001152900000000, -0.0003527000000000, 0.0002388900000000 ] - [ 0.0000119100000000, -0.0002215400000000, 0.0001955100000000 ] - [ 0.0047872400000000, 0.0082837200000000, 0.0056606200000000 ] - [ -0.0000040300000000, 0.0001298800000000, 0.0001556200000000 ] - [ -0.0001845400000000, 0.0001193000000000, 0.0002480000000000 ] - [ -0.0003582800000000, 0.0002592500000000, 0.0001833900000000 ] - [ -0.0002493100000000, 0.0001446800000000, 0.0001337500000000 ] - [ -0.0001386300000000, 0.0001737300000000, 0.0002620200000000 ] - [ -0.0001536300000000, 0.0001230300000000, 0.0001931300000000 ] - [ -0.0002803200000000, 0.0002395300000000, 0.0002510100000000 ] - [ 0.0003060300000000, 0.0000816800000000, 0.0002623500000000 ] - [ 0.0122079600000000, 0.0019509200000000, -0.0063995400000000 ] - [ 0.0002644100000000, 0.0001593700000000, 0.0002459700000000 ] - [ 0.0002756500000000, 0.0000283600000000, 0.0002485900000000 ] - [ 0.0002959800000000, 0.0000945200000000, 0.0002256700000000 ] - [ 0.0001788100000000, 0.0000896100000000, 0.0004897000000000 ] - [ 0.0002698500000000, 0.0001228700000000, 0.0002261200000000 ] - [ 0.0002593800000000, 0.0000683600000000, 0.0002177400000000 ] - [ -0.0002308700000000, 0.0002008800000000, -0.0003465200000000 ] - [ -0.0002246900000000, -0.0006536200000000, 0.0012706000000000 ] - [ 0.0004044400000000, -0.0002082600000000, -0.0001464000000000 ] - [ -0.0000922300000000, 0.0002026700000000, 0.0001017900000000 ] - [ -0.0004050600000000, 0.0003199200000000, 0.0004659000000000 ] - [ -0.0000335700000000, -0.0006096500000000, -0.0004767000000000 ] - [ 0.0006850700000000, 0.0002893200000000, 0.0002163100000000 ] - [ -0.0000337100000000, 0.0001214300000000, 0.0000763300000000 ] - [ -0.0007669000000000, -0.0000559900000000, -0.0005318500000000 ] - [ -0.0008383500000000, 0.0007909900000000, 0.0015287500000000 ] - [ -0.0003807500000000, -0.0000051200000000, 0.0001142000000000 ] - [ -0.0000071200000000, 0.0004073800000000, -0.0001317300000000 ] - [ -0.0007803000000000, -0.0001681600000000, 0.0004716100000000 ] - [ -0.0002725100000000, 0.0007947100000000, -0.0004837700000000 ] - [ -0.0003580100000000, 0.0000848000000000, 0.0000747400000000 ] - [ 0.0003332700000000, -0.0001797200000000, 0.0001255800000000 ] - [ 0.0069852200000000, -0.0004619600000000, 0.0010303700000000 ] - [ -0.0003356900000000, -0.0001823500000000, 0.0001505900000000 ] - [ 0.0000774000000000, 0.0000738200000000, 0.0000945500000000 ] - [ 0.0000693900000000, -0.0004389700000000, 0.0001092600000000 ] - [ 0.0014248000000000, -0.0001098100000000, 0.0002073400000000 ] - [ -0.0004027400000000, -0.0002010600000000, 0.0000300100000000 ] - [ -0.0001074700000000, 0.0003722800000000, 0.0001356200000000 ] - [ 0.0000061600000000, -0.0005996400000000, 0.0001559400000000 ] - [ 0.0000267300000000, 0.0007587100000000, -0.0003262700000000 ] - [ -0.0006433100000000, -0.0002554100000000, -0.0001040500000000 ] - [ 0.0016209300000000, 0.0059492300000000, 0.0042718700000000 ] - [ -0.0009132100000000, -0.0007501100000000, -0.0001579500000000 ] - [ 0.0000987600000000, -0.0001139900000000, -0.0001335200000000 ] - [ -0.0002318700000000, -0.0001495600000000, -0.0001000000000000 ] - [ -0.0000728600000000, -0.0000776400000000, -0.0000853100000000 ] - [ -0.0003898100000000, -0.0002413100000000, -0.0001038100000000 ] - [ 0.0042264100000000, -0.0045897600000000, 0.0047603900000000 ] - [ -0.0008757900000000, 0.0007903200000000, -0.0002020700000000 ] - [ -0.0004795500000000, 0.0003375900000000, -0.0001227200000000 ] - [ 0.0000946000000000, -0.0005343200000000, -0.0001435700000000 ] - [ 0.0000499800000000, 0.0001606700000000, -0.0000882100000000 ] - [ -0.0003040400000000, 0.0002627100000000, -0.0000956500000000 ] - [ -0.0000957800000000, 0.0001948700000000, -0.0000957000000000 ] - [ 0.0002023800000000, 0.0002080100000000, -0.0001858700000000 ] - [ 0.0071965700000000, -0.0000463400000000, -0.0034199100000000 ] - [ -0.0006299700000000, -0.0000566400000000, -0.0000750900000000 ] - [ 0.0002327400000000, 0.0005334500000000, -0.0000881500000000 ] - [ 0.0002364700000000, -0.0006262400000000, -0.0000834300000000 ] - [ 0.0006740900000000, -0.0000800700000000, -0.0002441500000000 ] - [ 0.0002465700000000, -0.0000496500000000, -0.0000223900000000 ] - [ 0.0001033300000000, 0.0001571800000000, -0.0000692000000000 ] - [ 0.0001419900000000, -0.0002581500000000, -0.0000660600000000 ] - [ 0.0084687500000000, -0.0004543700000000, -0.0097680800000000 ] - [ 0.0041757900000000, 0.0001256700000000, 0.0021768900000000 ] - [ -0.0001848700000000, -0.0001456100000000, 0.0001537400000000 ] - [ -0.0001686700000000, 0.0001359300000000, 0.0000594500000000 ] - [ 0.0006205600000000, -0.0000769700000000, 0.0009158400000000 ] - [ 0.0003952300000000, 0.0001405700000000, -0.0005090100000000 ] - [ -0.0000686500000000, 0.0000249500000000, 0.0001303100000000 ] - [ -0.0000141200000000, -0.0000511100000000, 0.0001447100000000 ] - [ -0.0011541200000000, -0.0004087800000000, -0.0015701000000000 ] - [ 0.0005609500000000, -0.0000561500000000, 0.0000371900000000 ] - [ 0.0000529600000000, -0.0003319500000000, 0.0001223300000000 ] - [ 0.0001549800000000, 0.0005311100000000, -0.0003493300000000 ] - [ -0.0042992400000000, -0.0056260000000000, 0.0054909500000000 ] - [ 0.0008389500000000, 0.0000070800000000, -0.0001134100000000 ] - [ 0.0005242300000000, -0.0013204400000000, -0.0006923500000000 ] - [ 0.0002764800000000, 0.0007952400000000, 0.0000595100000000 ] - [ -0.0040329900000000, 0.0054182900000000, 0.0042144900000000 ] - [ 0.0008314600000000, -0.0000286700000000, 0.0000007900000000 ] - [ 0.0003336800000000, -0.0008855500000000, 0.0002059000000000 ] - [ 0.0006829400000000, 0.0016144900000000, -0.0008636200000000 ] - [ -0.0008674400000000, 0.0001991500000000, -0.0005126700000000 ] - [ 0.0004530900000000, 0.0000541300000000, 0.0000928800000000 ] - [ 0.0002019100000000, -0.0006099000000000, -0.0002686800000000 ] - [ 0.0000173100000000, 0.0003723600000000, 0.0002476300000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000002198717, 0.0000000000000000 ] forces: - [ 0.0457615700000000, 0.0025727600000000, 0.0104897600000000 ] - [ 0.0000649000000000, -0.0001810700000000, -0.0002309200000000 ] - [ 0.0001648800000000, -0.0000661200000000, -0.0002396700000000 ] - [ 0.0001887700000000, -0.0002684600000000, -0.0002393300000000 ] - [ 0.0002589400000000, -0.0001733200000000, -0.0003191700000000 ] - [ 0.0001492800000000, -0.0001731800000000, -0.0002467600000000 ] - [ 0.0002235900000000, -0.0001573100000000, -0.0002313200000000 ] - [ 0.0002174100000000, -0.0001920300000000, -0.0002491500000000 ] - [ -0.0015316100000000, 0.0011253800000000, -0.0001309200000000 ] - [ -0.0005396600000000, -0.0000624200000000, -0.0002934700000000 ] - [ -0.0000140200000000, 0.0002676300000000, -0.0004066600000000 ] - [ -0.0003432200000000, -0.0001752500000000, -0.0002536500000000 ] - [ -0.0002057600000000, -0.0000917000000000, -0.0003158000000000 ] - [ -0.0002714200000000, -0.0000900900000000, -0.0001976900000000 ] - [ -0.0002408800000000, -0.0000669400000000, -0.0002482000000000 ] - [ -0.0002825200000000, -0.0001200300000000, -0.0002559300000000 ] - [ 0.0004862800000000, 0.0000604100000000, -0.0004109300000000 ] - [ -0.0000592000000000, 0.0003621100000000, -0.0002512500000000 ] - [ -0.0002328300000000, 0.0002599500000000, -0.0003154700000000 ] - [ -0.0003326700000000, -0.0004386500000000, 0.0000053500000000 ] - [ 0.0000583700000000, 0.0002638500000000, -0.0002319700000000 ] - [ 0.0000050700000000, 0.0003031600000000, -0.0002495100000000 ] - [ 0.0000359200000000, 0.0002855500000000, -0.0001931000000000 ] - [ 0.0000635200000000, 0.0002587600000000, -0.0003232300000000 ] - [ -0.0027326800000000, 0.0069856300000000, -0.0044400200000000 ] - [ -0.0002032800000000, -0.0002944000000000, 0.0003094000000000 ] - [ 0.0001047000000000, -0.0001866800000000, 0.0002891200000000 ] - [ -0.0000842900000000, -0.0003460500000000, 0.0002258600000000 ] - [ -0.0000042000000000, -0.0002987500000000, 0.0003061300000000 ] - [ -0.0001208800000000, -0.0002831000000000, 0.0002132200000000 ] - [ 0.0000345000000000, -0.0002059100000000, 0.0002283800000000 ] - [ -0.0000933600000000, -0.0003325200000000, 0.0002726600000000 ] - [ -0.0052250700000000, -0.0078256100000000, -0.0051234600000000 ] - [ -0.0004290100000000, 0.0002156700000000, 0.0003227100000000 ] - [ -0.0002518800000000, 0.0002287700000000, 0.0002262500000000 ] - [ -0.0000779400000000, 0.0000866300000000, 0.0002863300000000 ] - [ -0.0001874600000000, 0.0002036600000000, 0.0003411600000000 ] - [ -0.0003006700000000, 0.0001763400000000, 0.0002141800000000 ] - [ -0.0002739600000000, 0.0002237700000000, 0.0002763400000000 ] - [ -0.0001571400000000, 0.0001076200000000, 0.0002207100000000 ] - [ 0.0002106100000000, 0.0001021400000000, 0.0002064200000000 ] - [ -0.0118862600000000, -0.0018193200000000, 0.0070238200000000 ] - [ 0.0002462100000000, 0.0000119200000000, 0.0002327800000000 ] - [ 0.0002341700000000, 0.0001509300000000, 0.0002351100000000 ] - [ 0.0002157700000000, 0.0000854800000000, 0.0002512100000000 ] - [ 0.0003334400000000, 0.0000880600000000, -0.0000035100000000 ] - [ 0.0002431600000000, 0.0000556600000000, 0.0002505600000000 ] - [ 0.0002574800000000, 0.0001147200000000, 0.0002568700000000 ] - [ 0.0005364300000000, 0.0000549700000000, 0.0005436700000000 ] - [ 0.0005268800000000, 0.0009225100000000, -0.0010697700000000 ] - [ -0.0001072400000000, 0.0004736600000000, 0.0003560200000000 ] - [ 0.0003906900000000, 0.0000743800000000, 0.0001199700000000 ] - [ 0.0007056000000000, -0.0000417600000000, -0.0002518100000000 ] - [ 0.0003392300000000, 0.0008653500000000, 0.0006946300000000 ] - [ -0.0003872100000000, -0.0000374400000000, -0.0000123900000000 ] - [ 0.0003402900000000, 0.0001437000000000, 0.0001326500000000 ] - [ 0.0004075700000000, 0.0001926000000000, 0.0007409600000000 ] - [ 0.0004871600000000, -0.0006592100000000, -0.0013188000000000 ] - [ 0.0000027300000000, 0.0001415300000000, 0.0000981300000000 ] - [ -0.0003461200000000, -0.0002792300000000, 0.0003480400000000 ] - [ 0.0004095500000000, 0.0002926000000000, -0.0002608400000000 ] - [ -0.0000913400000000, -0.0006549600000000, 0.0007032600000000 ] - [ -0.0000035900000000, 0.0000483400000000, 0.0001411700000000 ] - [ -0.0007068700000000, 0.0003079800000000, 0.0001070000000000 ] - [ -0.0069296600000000, 0.0000806900000000, -0.0008424700000000 ] - [ 0.0004015500000000, -0.0001996100000000, 0.0000930300000000 ] - [ -0.0000086600000000, -0.0004433000000000, 0.0001154700000000 ] - [ 0.0000020500000000, 0.0000555700000000, 0.0001042500000000 ] - [ -0.0013495100000000, -0.0002606200000000, -0.0000064800000000 ] - [ 0.0004605200000000, -0.0001686800000000, 0.0001828200000000 ] - [ 0.0001744700000000, -0.0007646500000000, 0.0000924000000000 ] - [ 0.0000721400000000, 0.0002292400000000, 0.0000663000000000 ] - [ -0.0003302100000000, -0.0010272900000000, 0.0001251900000000 ] - [ 0.0003309500000000, -0.0000077800000000, -0.0000969500000000 ] - [ -0.0018563100000000, -0.0062169200000000, -0.0044722800000000 ] - [ 0.0006164800000000, 0.0004725200000000, -0.0000559700000000 ] - [ -0.0004041900000000, -0.0001515200000000, -0.0000679900000000 ] - [ -0.0000725400000000, -0.0001187600000000, -0.0001110700000000 ] - [ -0.0002296100000000, -0.0001771600000000, -0.0001198600000000 ] - [ 0.0000800300000000, -0.0000286700000000, -0.0001117200000000 ] - [ -0.0041944900000000, 0.0050326400000000, -0.0050248000000000 ] - [ 0.0008188000000000, -0.0004108900000000, -0.0000389500000000 ] - [ 0.0004103000000000, 0.0000339600000000, -0.0000767800000000 ] - [ -0.0001701000000000, 0.0009148300000000, -0.0000790000000000 ] - [ -0.0001244200000000, 0.0002164800000000, -0.0001129600000000 ] - [ 0.0002347200000000, 0.0001115600000000, -0.0001270500000000 ] - [ 0.0000322400000000, 0.0001841400000000, -0.0001382500000000 ] - [ -0.0002752400000000, 0.0001658600000000, -0.0000310300000000 ] - [ -0.0074962400000000, -0.0001392500000000, 0.0028097200000000 ] - [ 0.0009801400000000, -0.0000770100000000, -0.0001416900000000 ] - [ 0.0001371300000000, -0.0006645800000000, -0.0001247900000000 ] - [ 0.0001293000000000, 0.0004972600000000, -0.0001445100000000 ] - [ -0.0003082100000000, -0.0000489000000000, 0.0000158800000000 ] - [ 0.0001221700000000, -0.0000824400000000, -0.0001915600000000 ] - [ 0.0002565300000000, -0.0002994500000000, -0.0001547400000000 ] - [ 0.0002179900000000, 0.0001297100000000, -0.0001623900000000 ] - [ -0.0083969200000000, 0.0004475100000000, 0.0098421900000000 ] - [ -0.0042187100000000, -0.0001237500000000, -0.0020010100000000 ] - [ 0.0001830600000000, 0.0001465000000000, 0.0000336700000000 ] - [ 0.0001576000000000, -0.0001318800000000, 0.0001351400000000 ] - [ -0.0006432900000000, 0.0000697800000000, -0.0007187100000000 ] - [ -0.0004126100000000, -0.0001424900000000, 0.0007018100000000 ] - [ 0.0000778500000000, -0.0000273900000000, 0.0000729700000000 ] - [ 0.0000145000000000, 0.0000546200000000, 0.0000542400000000 ] - [ 0.0011701700000000, 0.0004045700000000, 0.0013582500000000 ] - [ -0.0005487000000000, 0.0000438000000000, -0.0002393500000000 ] - [ -0.0000625200000000, 0.0003370500000000, -0.0003029600000000 ] - [ -0.0001469300000000, -0.0005333200000000, 0.0001571100000000 ] - [ 0.0043425400000000, 0.0056007800000000, -0.0056641600000000 ] - [ -0.0008261800000000, -0.0000167900000000, -0.0000749700000000 ] - [ -0.0005257600000000, 0.0013159600000000, 0.0004807900000000 ] - [ -0.0002756700000000, -0.0007917500000000, -0.0002618400000000 ] - [ 0.0040530500000000, -0.0053963500000000, -0.0041935800000000 ] - [ -0.0008268700000000, 0.0000402500000000, -0.0000058800000000 ] - [ -0.0003359500000000, 0.0008773600000000, -0.0002070300000000 ] - [ -0.0006832500000000, -0.0016077200000000, 0.0008627300000000 ] - [ 0.0008810000000000, -0.0001922700000000, 0.0005115900000000 ] - [ -0.0004429600000000, -0.0000442000000000, -0.0000910400000000 ] - [ -0.0002155300000000, 0.0006042600000000, 0.0002761600000000 ] - [ -0.0000264800000000, -0.0003641700000000, -0.0002530500000000 ]- atom: 1 displacement: [ -0.0050000001893456, 0.0086602539285256, 0.0000000000000000 ] forces: - [ 0.0204382400000000, -0.0220365000000000, 0.0074973400000000 ] - [ 0.0001421300000000, -0.0002157600000000, -0.0002062900000000 ] - [ 0.0001024200000000, 0.0000240300000000, -0.0002194800000000 ] - [ 0.0002874200000000, -0.0001182700000000, -0.0002193100000000 ] - [ 0.0002409700000000, -0.0001842900000000, -0.0002958200000000 ] - [ 0.0001860700000000, -0.0001808500000000, -0.0002342400000000 ] - [ 0.0002066300000000, -0.0001493000000000, -0.0001999600000000 ] - [ 0.0002323800000000, -0.0001561400000000, -0.0002370600000000 ] - [ -0.0018275900000000, 0.0007645700000000, -0.0003508300000000 ] - [ 0.0000863400000000, -0.0001130400000000, -0.0000329400000000 ] - [ 0.0000401200000000, 0.0006597200000000, -0.0004579700000000 ] - [ -0.0003487600000000, -0.0000590100000000, -0.0002286700000000 ] - [ -0.0002215300000000, -0.0001111200000000, -0.0002738400000000 ] - [ -0.0002602000000000, -0.0000934000000000, -0.0002545500000000 ] - [ -0.0002600100000000, -0.0000824400000000, -0.0001749000000000 ] - [ -0.0002793200000000, -0.0000808200000000, -0.0002325400000000 ] - [ 0.0003290900000000, 0.0019250600000000, -0.0003334100000000 ] - [ 0.0000457700000000, 0.0003783600000000, -0.0002183900000000 ] - [ -0.0005902800000000, 0.0002462500000000, -0.0004833400000000 ] - [ -0.0000159400000000, -0.0000322900000000, -0.0000162200000000 ] - [ 0.0000534500000000, 0.0002292000000000, -0.0002742800000000 ] - [ 0.0000373100000000, 0.0003047800000000, -0.0002295800000000 ] - [ 0.0000263800000000, 0.0002896200000000, -0.0001601500000000 ] - [ 0.0000596100000000, 0.0002706400000000, -0.0002521200000000 ] - [ -0.0078125100000000, 0.0090334500000000, -0.0074807500000000 ] - [ -0.0000803700000000, -0.0002913200000000, 0.0002592900000000 ] - [ -0.0000413100000000, -0.0002305900000000, 0.0003093200000000 ] - [ -0.0000166900000000, -0.0002433700000000, 0.0002542800000000 ] - [ -0.0000025800000000, -0.0003471400000000, 0.0003878100000000 ] - [ -0.0000575300000000, -0.0002696400000000, 0.0002174600000000 ] - [ -0.0000597700000000, -0.0002440200000000, 0.0002069900000000 ] - [ -0.0000344200000000, -0.0002753700000000, 0.0002179200000000 ] - [ 0.0042528200000000, 0.0003219100000000, 0.0022591500000000 ] - [ -0.0003580000000000, 0.0001813600000000, 0.0002538800000000 ] - [ -0.0002867100000000, 0.0002799900000000, 0.0001869900000000 ] - [ -0.0000719500000000, 0.0001587900000000, 0.0002113800000000 ] - [ -0.0002326400000000, 0.0001195400000000, 0.0001064300000000 ] - [ -0.0002627200000000, 0.0001777400000000, 0.0002018000000000 ] - [ -0.0002883600000000, 0.0002232100000000, 0.0002699800000000 ] - [ -0.0001342500000000, 0.0001443200000000, 0.0002177100000000 ] - [ 0.0002133300000000, -0.0000611600000000, 0.0002113600000000 ] - [ -0.0039342600000000, -0.0032605200000000, 0.0028398500000000 ] - [ 0.0002897700000000, 0.0001812800000000, 0.0002588900000000 ] - [ 0.0002134600000000, 0.0002109100000000, 0.0001926400000000 ] - [ 0.0002361700000000, -0.0000133000000000, 0.0002195100000000 ] - [ 0.0002948900000000, 0.0000716800000000, 0.0001028300000000 ] - [ 0.0002610400000000, 0.0001376200000000, 0.0001975300000000 ] - [ 0.0002549300000000, 0.0001836300000000, 0.0002780900000000 ] - [ 0.0008493400000000, 0.0000846200000000, 0.0007574900000000 ] - [ -0.0000149900000000, 0.0005039700000000, -0.0002207100000000 ] - [ 0.0000266500000000, -0.0002853800000000, -0.0008515500000000 ] - [ 0.0002598400000000, -0.0000617800000000, 0.0000049700000000 ] - [ 0.0007788700000000, 0.0004659900000000, -0.0004049200000000 ] - [ -0.0001942400000000, 0.0005189200000000, 0.0002173200000000 ] - [ 0.0001967000000000, -0.0003435900000000, 0.0004055300000000 ] - [ 0.0002629700000000, -0.0000269900000000, 0.0000648800000000 ] - [ -0.0003940800000000, 0.0002468700000000, -0.0002723900000000 ] - [ 0.0004517400000000, -0.0002381800000000, -0.0011530800000000 ] - [ -0.0000770300000000, -0.0001081800000000, 0.0000396900000000 ] - [ -0.0003667600000000, -0.0005353900000000, 0.0007499100000000 ] - [ -0.0002911500000000, 0.0005222000000000, 0.0002077300000000 ] - [ 0.0002428000000000, -0.0002107000000000, 0.0004081600000000 ] - [ -0.0001169000000000, -0.0001295100000000, 0.0000600200000000 ] - [ -0.0007903400000000, -0.0002527700000000, -0.0003511700000000 ] - [ -0.0037395700000000, 0.0062511300000000, -0.0012652200000000 ] - [ 0.0002239100000000, -0.0000516700000000, -0.0000160600000000 ] - [ 0.0002149400000000, -0.0005444000000000, 0.0000687900000000 ] - [ -0.0001395900000000, -0.0002683300000000, 0.0000102500000000 ] - [ -0.0005774700000000, 0.0008459000000000, -0.0000970800000000 ] - [ 0.0002495400000000, 0.0000148800000000, 0.0000704500000000 ] - [ 0.0005855400000000, -0.0010995400000000, -0.0000356400000000 ] - [ -0.0002835800000000, -0.0003488800000000, 0.0001051600000000 ] - [ 0.0004613000000000, -0.0012906700000000, 0.0005014200000000 ] - [ -0.0005453600000000, -0.0003723000000000, -0.0000326200000000 ] - [ 0.0046013700000000, -0.0069395000000000, -0.0081267200000000 ] - [ 0.0002085300000000, 0.0000692500000000, 0.0000047200000000 ] - [ -0.0002456800000000, -0.0000028600000000, 0.0000244400000000 ] - [ -0.0002631300000000, -0.0002684000000000, -0.0000180900000000 ] - [ -0.0002234400000000, -0.0000493200000000, -0.0001092300000000 ] - [ 0.0000060600000000, -0.0000640000000000, 0.0000146900000000 ] - [ -0.0069716900000000, 0.0027616500000000, 0.0033243100000000 ] - [ 0.0003899200000000, -0.0001182400000000, 0.0000455400000000 ] - [ 0.0009020700000000, -0.0002206600000000, -0.0000194200000000 ] - [ -0.0005901500000000, 0.0000775200000000, -0.0001468500000000 ] - [ 0.0000398600000000, 0.0005015400000000, 0.0000548800000000 ] - [ 0.0000634300000000, 0.0001954400000000, -0.0000926500000000 ] - [ 0.0001552900000000, -0.0000057100000000, -0.0000520200000000 ] - [ -0.0002212900000000, 0.0002087500000000, -0.0000332800000000 ] - [ -0.0031964900000000, 0.0071431600000000, 0.0012390900000000 ] - [ 0.0005372400000000, 0.0003401400000000, -0.0000551000000000 ] - [ 0.0000654600000000, -0.0010910500000000, -0.0000319900000000 ] - [ 0.0002215700000000, -0.0005312100000000, -0.0000230900000000 ] - [ -0.0001436400000000, 0.0000460000000000, 0.0000560900000000 ] - [ 0.0002262900000000, 0.0001149900000000, -0.0000503300000000 ] - [ 0.0002677900000000, -0.0003312800000000, -0.0000764000000000 ] - [ 0.0001472000000000, -0.0001322700000000, -0.0000596000000000 ] - [ -0.0049107400000000, -0.0057388500000000, 0.0056011600000000 ] - [ -0.0019313900000000, -0.0004197200000000, -0.0008794300000000 ] - [ -0.0003764000000000, 0.0009017100000000, -0.0001466000000000 ] - [ 0.0005274200000000, 0.0006455700000000, 0.0002091900000000 ] - [ -0.0005219500000000, -0.0005181200000000, -0.0003948700000000 ] - [ -0.0001514500000000, -0.0004514500000000, 0.0004208700000000 ] - [ -0.0002676500000000, 0.0003947800000000, 0.0002714600000000 ] - [ 0.0002381400000000, 0.0003776900000000, -0.0000410700000000 ] - [ 0.0002971300000000, 0.0000066900000000, 0.0030458400000000 ] - [ -0.0000925900000000, -0.0000564000000000, -0.0000308900000000 ] - [ -0.0003115800000000, 0.0004364500000000, -0.0005508400000000 ] - [ 0.0001033500000000, 0.0000252500000000, -0.0000494400000000 ] - [ -0.0027867600000000, 0.0055496600000000, -0.0123802500000000 ] - [ -0.0000656300000000, -0.0001545100000000, -0.0001988300000000 ] - [ -0.0014010400000000, 0.0024328600000000, 0.0011085100000000 ] - [ 0.0001715000000000, -0.0000404900000000, -0.0001500000000000 ] - [ 0.0070498100000000, 0.0015484200000000, 0.0065742500000000 ] - [ -0.0007764800000000, -0.0001542800000000, 0.0000834900000000 ] - [ -0.0005517700000000, 0.0007915200000000, -0.0002708400000000 ] - [ 0.0010686000000000, 0.0011859900000000, -0.0008540900000000 ] - [ 0.0007283100000000, 0.0001269600000000, -0.0008800500000000 ] - [ -0.0004382700000000, -0.0000363300000000, -0.0001551400000000 ] - [ -0.0002573000000000, 0.0005593200000000, 0.0002438500000000 ] - [ 0.0003540600000000, -0.0000708900000000, 0.0002915700000000 ]- atom: 1 displacement: [ 0.0050000001893456, -0.0086602539285256, 0.0000000000000000 ] forces: - [ -0.0200206900000000, 0.0217815800000000, -0.0078485600000000 ] - [ 0.0002883200000000, -0.0001297400000000, -0.0002668800000000 ] - [ 0.0003354700000000, -0.0003665500000000, -0.0002591800000000 ] - [ 0.0001490500000000, -0.0002260600000000, -0.0002559600000000 ] - [ 0.0001967300000000, -0.0001601800000000, -0.0001836200000000 ] - [ 0.0002472200000000, -0.0001633200000000, -0.0002419800000000 ] - [ 0.0002290000000000, -0.0001972900000000, -0.0002753800000000 ] - [ 0.0002027300000000, -0.0001875800000000, -0.0002360200000000 ] - [ 0.0012764400000000, -0.0009264400000000, -0.0001401300000000 ] - [ -0.0005958100000000, -0.0000643400000000, -0.0004482300000000 ] - [ -0.0005486100000000, -0.0008432000000000, -0.0000234800000000 ] - [ -0.0001599500000000, -0.0001179900000000, -0.0002543200000000 ] - [ -0.0002870300000000, -0.0000670900000000, -0.0002051500000000 ] - [ -0.0002501500000000, -0.0000880100000000, -0.0002238400000000 ] - [ -0.0002503600000000, -0.0000936100000000, -0.0003121000000000 ] - [ -0.0002287000000000, -0.0000967200000000, -0.0002480400000000 ] - [ -0.0002413200000000, -0.0013311700000000, -0.0001404000000000 ] - [ 0.0000301300000000, 0.0001748600000000, -0.0002499200000000 ] - [ 0.0006665300000000, 0.0003071100000000, 0.0000124200000000 ] - [ 0.0000940400000000, 0.0005854200000000, -0.0004531000000000 ] - [ 0.0000227500000000, 0.0003213400000000, -0.0001933900000000 ] - [ 0.0000419200000000, 0.0002471300000000, -0.0002385800000000 ] - [ 0.0000469400000000, 0.0002673600000000, -0.0003101600000000 ] - [ 0.0000189300000000, 0.0002794000000000, -0.0002153600000000 ] - [ 0.0078711400000000, -0.0097353700000000, 0.0080883200000000 ] - [ 0.0000035600000000, -0.0002638000000000, 0.0002107900000000 ] - [ -0.0000307600000000, -0.0003255700000000, 0.0001628800000000 ] - [ -0.0000608700000000, -0.0003099300000000, 0.0002165900000000 ] - [ -0.0000736600000000, -0.0002048100000000, 0.0000726500000000 ] - [ -0.0000193700000000, -0.0002821600000000, 0.0002517200000000 ] - [ -0.0000178800000000, -0.0003103300000000, 0.0002660600000000 ] - [ -0.0000443200000000, -0.0002746600000000, 0.0002543000000000 ] - [ -0.0046972600000000, -0.0000409900000000, -0.0018077900000000 ] - [ -0.0000745700000000, 0.0001629900000000, 0.0002212600000000 ] - [ -0.0001485000000000, 0.0000648700000000, 0.0002942100000000 ] - [ -0.0003637800000000, 0.0001866200000000, 0.0002631400000000 ] - [ -0.0002048300000000, 0.0002253200000000, 0.0003728400000000 ] - [ -0.0001732500000000, 0.0001685400000000, 0.0002775700000000 ] - [ -0.0001434100000000, 0.0001201000000000, 0.0002066300000000 ] - [ -0.0003028000000000, 0.0002013300000000, 0.0002575000000000 ] - [ 0.0002936700000000, 0.0002420300000000, 0.0002651000000000 ] - [ 0.0044829100000000, 0.0033899400000000, -0.0023616200000000 ] - [ 0.0002214300000000, -0.0000036300000000, 0.0002272400000000 ] - [ 0.0002952200000000, -0.0000304000000000, 0.0002928100000000 ] - [ 0.0002724900000000, 0.0001930400000000, 0.0002620600000000 ] - [ 0.0002153100000000, 0.0001090200000000, 0.0003843200000000 ] - [ 0.0002486000000000, 0.0000418500000000, 0.0002834100000000 ] - [ 0.0002576500000000, -0.0000023900000000, 0.0002049300000000 ] - [ -0.0005544600000000, 0.0001830400000000, -0.0006207300000000 ] - [ 0.0003052300000000, -0.0002296100000000, 0.0003620900000000 ] - [ 0.0002616100000000, 0.0005516800000000, 0.0009856400000000 ] - [ 0.0000359300000000, 0.0003370800000000, 0.0001348400000000 ] - [ -0.0004847000000000, -0.0001851100000000, 0.0005486000000000 ] - [ 0.0004885700000000, -0.0002486700000000, -0.0000797400000000 ] - [ 0.0000984200000000, 0.0006142000000000, -0.0002652100000000 ] - [ 0.0000340700000000, 0.0002948800000000, 0.0000803400000000 ] - [ 0.0000310000000000, -0.0001172600000000, 0.0004179900000000 ] - [ -0.0008096300000000, 0.0003611100000000, 0.0012896200000000 ] - [ -0.0002917200000000, 0.0002322700000000, 0.0001155000000000 ] - [ 0.0000024600000000, 0.0006623000000000, -0.0006070900000000 ] - [ -0.0000724000000000, -0.0004006700000000, -0.0000574400000000 ] - [ -0.0006027300000000, 0.0003382700000000, -0.0002528800000000 ] - [ -0.0002503100000000, 0.0002484900000000, 0.0000876400000000 ] - [ 0.0004210100000000, 0.0003801900000000, 0.0005150500000000 ] - [ 0.0038077000000000, -0.0066193100000000, 0.0013998200000000 ] - [ -0.0001442900000000, -0.0003259700000000, 0.0001661600000000 ] - [ -0.0001350400000000, 0.0001694000000000, 0.0000948100000000 ] - [ 0.0002198200000000, -0.0001068200000000, 0.0001447200000000 ] - [ 0.0006584200000000, -0.0012226500000000, 0.0002480400000000 ] - [ -0.0001724500000000, -0.0003911400000000, 0.0000836300000000 ] - [ -0.0005036100000000, 0.0007139700000000, 0.0001947900000000 ] - [ 0.0003638400000000, -0.0000251200000000, 0.0000433300000000 ] - [ -0.0007506200000000, 0.0010033900000000, -0.0006317400000000 ] - [ 0.0002512000000000, 0.0000976900000000, -0.0001058300000000 ] - [ -0.0048739300000000, 0.0066259300000000, 0.0080340700000000 ] - [ -0.0005058400000000, -0.0003505900000000, -0.0001455500000000 ] - [ -0.0000525500000000, -0.0002701500000000, -0.0001704600000000 ] - [ -0.0000330000000000, -0.0000048500000000, -0.0001229500000000 ] - [ -0.0000715700000000, -0.0002250500000000, -0.0000267000000000 ] - [ -0.0003044500000000, -0.0002100400000000, -0.0001539200000000 ] - [ 0.0069109900000000, -0.0023070200000000, -0.0035180900000000 ] - [ -0.0004691500000000, 0.0005026300000000, -0.0001905000000000 ] - [ -0.0009780000000000, 0.0005952000000000, -0.0001386700000000 ] - [ 0.0005105000000000, 0.0002998500000000, -0.0000034500000000 ] - [ -0.0001208400000000, -0.0001185000000000, -0.0002103600000000 ] - [ -0.0001421200000000, 0.0001835800000000, -0.0000694800000000 ] - [ -0.0002300500000000, 0.0003826300000000, -0.0001034300000000 ] - [ 0.0001378400000000, 0.0001643400000000, -0.0001194700000000 ] - [ 0.0034435900000000, -0.0072860700000000, -0.0014852200000000 ] - [ -0.0001704200000000, -0.0004618400000000, -0.0000888400000000 ] - [ 0.0003005500000000, 0.0009667000000000, -0.0001271700000000 ] - [ 0.0001412600000000, 0.0004114300000000, -0.0001331900000000 ] - [ 0.0005043100000000, -0.0001656200000000, -0.0002124900000000 ] - [ 0.0001461400000000, -0.0002366500000000, -0.0001019600000000 ] - [ 0.0000963500000000, 0.0002053700000000, -0.0000862500000000 ] - [ 0.0002193100000000, 0.0000097100000000, -0.0000893800000000 ] - [ 0.0048960100000000, 0.0057803000000000, -0.0054040200000000 ] - [ 0.0019331900000000, 0.0004172800000000, 0.0010809600000000 ] - [ 0.0003694800000000, -0.0008938500000000, 0.0003386000000000 ] - [ -0.0005357800000000, -0.0006438800000000, -0.0000111400000000 ] - [ 0.0005009600000000, 0.0005203900000000, 0.0005952200000000 ] - [ 0.0001414200000000, 0.0004483800000000, -0.0002203800000000 ] - [ 0.0002677900000000, -0.0003966100000000, -0.0000672000000000 ] - [ -0.0002391900000000, -0.0003671100000000, 0.0002420600000000 ] - [ -0.0002796400000000, -0.0000137600000000, -0.0032123900000000 ] - [ 0.0001004400000000, 0.0000428400000000, -0.0001733700000000 ] - [ 0.0003075400000000, -0.0004354900000000, 0.0003635900000000 ] - [ -0.0000920200000000, -0.0000254500000000, -0.0001498300000000 ] - [ 0.0027918900000000, -0.0055588100000000, 0.0120541500000000 ] - [ 0.0000668900000000, 0.0001515300000000, 0.0000005500000000 ] - [ 0.0014094300000000, -0.0024413000000000, -0.0013286300000000 ] - [ -0.0001685700000000, 0.0000401900000000, -0.0000507400000000 ] - [ -0.0070828100000000, -0.0015074400000000, -0.0065793700000000 ] - [ 0.0007770000000000, 0.0001615800000000, -0.0000837400000000 ] - [ 0.0005514800000000, -0.0007892000000000, 0.0002611600000000 ] - [ -0.0010631900000000, -0.0011879800000000, 0.0008533300000000 ] - [ -0.0007200800000000, -0.0001117000000000, 0.0008806200000000 ] - [ 0.0004438700000000, 0.0000440700000000, 0.0001570400000000 ] - [ 0.0002489300000000, -0.0005569300000000, -0.0002334700000000 ] - [ -0.0003615500000000, 0.0000698500000000, -0.0002970800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0103545700000000, 0.0026138300000000, -0.0612967800000000 ] - [ 0.0001998500000000, -0.0001671500000000, -0.0004390500000000 ] - [ 0.0002110000000000, -0.0001620600000000, -0.0004460900000000 ] - [ 0.0002129400000000, -0.0001659700000000, -0.0004389500000000 ] - [ 0.0002893500000000, -0.0002064000000000, 0.0004012900000000 ] - [ 0.0002184500000000, -0.0001767600000000, -0.0000514200000000 ] - [ 0.0002053300000000, -0.0001516000000000, -0.0000527500000000 ] - [ 0.0002202000000000, -0.0001886200000000, -0.0000556300000000 ] - [ -0.0003547000000000, -0.0002290000000000, -0.0009080600000000 ] - [ -0.0005102800000000, -0.0000241300000000, -0.0007319200000000 ] - [ -0.0000462500000000, 0.0000794900000000, -0.0007447900000000 ] - [ -0.0002558400000000, -0.0000916100000000, -0.0004401400000000 ] - [ -0.0003044900000000, -0.0000467400000000, 0.0000333400000000 ] - [ -0.0001930000000000, -0.0000681900000000, 0.0000283700000000 ] - [ -0.0002863800000000, -0.0001645000000000, 0.0000267300000000 ] - [ -0.0002597800000000, -0.0000896400000000, -0.0000902400000000 ] - [ 0.0002737900000000, 0.0002678100000000, -0.0008993700000000 ] - [ 0.0000308300000000, 0.0002826400000000, -0.0004347900000000 ] - [ -0.0002035300000000, 0.0001893600000000, -0.0007223700000000 ] - [ 0.0001059900000000, 0.0004988500000000, -0.0007387200000000 ] - [ 0.0000130400000000, 0.0003407200000000, 0.0000420700000000 ] - [ 0.0000356800000000, 0.0002862700000000, -0.0000822800000000 ] - [ 0.0001142200000000, 0.0002671400000000, 0.0000347500000000 ] - [ -0.0000131300000000, 0.0002398400000000, 0.0000364000000000 ] - [ 0.0040413100000000, -0.0056554300000000, 0.0002431200000000 ] - [ -0.0000818700000000, -0.0002830400000000, 0.0000051000000000 ] - [ -0.0000599700000000, -0.0002506300000000, -0.0000339100000000 ] - [ -0.0000201100000000, -0.0002412100000000, 0.0000200200000000 ] - [ -0.0001654000000000, -0.0000522100000000, 0.0005893400000000 ] - [ -0.0000037600000000, -0.0002627700000000, 0.0004506200000000 ] - [ -0.0000238600000000, -0.0002733000000000, 0.0004735100000000 ] - [ -0.0000729900000000, -0.0003065600000000, 0.0004475400000000 ] - [ 0.0051908400000000, 0.0056627200000000, 0.0003931000000000 ] - [ -0.0002872600000000, 0.0001706600000000, -0.0000123800000000 ] - [ -0.0001948000000000, 0.0001325800000000, 0.0000256600000000 ] - [ -0.0002589600000000, 0.0001348700000000, -0.0000170800000000 ] - [ -0.0003118900000000, -0.0000262200000000, 0.0006115300000000 ] - [ -0.0001864500000000, 0.0001558500000000, 0.0004528700000000 ] - [ -0.0002485200000000, 0.0002068300000000, 0.0004523400000000 ] - [ -0.0001923000000000, 0.0001739600000000, 0.0004764500000000 ] - [ 0.0003369500000000, 0.0000981600000000, -0.0000257100000000 ] - [ -0.0075233000000000, -0.0008518900000000, 0.0002558700000000 ] - [ 0.0002936200000000, 0.0001400100000000, 0.0000111200000000 ] - [ 0.0002854000000000, 0.0000523000000000, 0.0000278800000000 ] - [ 0.0002338000000000, 0.0000849500000000, 0.0004794600000000 ] - [ 0.0004227700000000, 0.0000773200000000, 0.0006024100000000 ] - [ 0.0002520100000000, 0.0000542400000000, 0.0004554000000000 ] - [ 0.0002443300000000, 0.0001235900000000, 0.0004527300000000 ] - [ -0.0007444200000000, 0.0009228000000000, 0.0005835400000000 ] - [ 0.0014315900000000, 0.0006413000000000, 0.0004983100000000 ] - [ -0.0002342600000000, -0.0010938900000000, 0.0004260400000000 ] - [ 0.0001798200000000, 0.0001470600000000, 0.0004415300000000 ] - [ 0.0006254800000000, -0.0001456500000000, -0.0005706500000000 ] - [ -0.0003278600000000, -0.0001043300000000, -0.0005548600000000 ] - [ 0.0001485200000000, 0.0006812900000000, -0.0006193700000000 ] - [ 0.0001568900000000, 0.0001136700000000, -0.0002116100000000 ] - [ -0.0011707600000000, -0.0007392700000000, 0.0006001800000000 ] - [ 0.0013004500000000, -0.0003572300000000, 0.0003247200000000 ] - [ -0.0002061300000000, 0.0000479000000000, 0.0004382800000000 ] - [ -0.0004410600000000, 0.0011115000000000, 0.0005759600000000 ] - [ 0.0003023600000000, 0.0003478200000000, -0.0005733800000000 ] - [ -0.0006878600000000, 0.0002906400000000, -0.0005996900000000 ] - [ -0.0001543000000000, 0.0000811500000000, -0.0002056100000000 ] - [ -0.0002029900000000, -0.0004621100000000, -0.0005619900000000 ] - [ 0.0018243900000000, -0.0011400200000000, 0.0171651200000000 ] - [ 0.0001631400000000, -0.0001900500000000, 0.0004753000000000 ] - [ 0.0000277900000000, -0.0001902300000000, 0.0004649600000000 ] - [ -0.0000034200000000, -0.0002436200000000, 0.0004708400000000 ] - [ 0.0001563600000000, -0.0002168300000000, -0.0026835200000000 ] - [ -0.0002259700000000, -0.0001886600000000, -0.0002344200000000 ] - [ 0.0002045900000000, -0.0005035600000000, -0.0002690400000000 ] - [ 0.0002053000000000, 0.0001076800000000, -0.0002719200000000 ] - [ -0.0005062800000000, 0.0005186600000000, 0.0003923200000000 ] - [ 0.0001987800000000, -0.0000337000000000, 0.0002400100000000 ] - [ 0.0033363800000000, -0.0052851200000000, 0.0017028200000000 ] - [ -0.0003387100000000, -0.0003028600000000, 0.0002461800000000 ] - [ 0.0001891700000000, -0.0007664200000000, -0.0008074500000000 ] - [ -0.0002351600000000, -0.0001241800000000, -0.0004754300000000 ] - [ -0.0005068000000000, 0.0004653100000000, -0.0013287400000000 ] - [ -0.0001228500000000, -0.0000466800000000, -0.0004883700000000 ] - [ 0.0037830700000000, 0.0046587300000000, 0.0038269300000000 ] - [ -0.0001968500000000, 0.0003444500000000, 0.0002513000000000 ] - [ 0.0003284100000000, 0.0001034700000000, 0.0002424200000000 ] - [ -0.0003216100000000, -0.0003720400000000, 0.0003306000000000 ] - [ -0.0004135800000000, -0.0004171400000000, -0.0013937900000000 ] - [ -0.0000051900000000, 0.0001071100000000, -0.0005031100000000 ] - [ -0.0000944100000000, 0.0001536000000000, -0.0004924900000000 ] - [ 0.0003487100000000, 0.0008859700000000, -0.0007426100000000 ] - [ -0.0006588900000000, -0.0003626200000000, 0.0077385600000000 ] - [ 0.0007783900000000, -0.0000875400000000, 0.0003248300000000 ] - [ 0.0000689800000000, -0.0003947500000000, 0.0002328700000000 ] - [ 0.0000830200000000, 0.0002344500000000, 0.0002468600000000 ] - [ 0.0008910000000000, -0.0000627200000000, -0.0013885500000000 ] - [ -0.0005949500000000, -0.0000669000000000, -0.0006547200000000 ] - [ 0.0002732700000000, -0.0000547800000000, -0.0004895400000000 ] - [ 0.0002548800000000, -0.0001063000000000, -0.0004934000000000 ] - [ -0.0101123900000000, 0.0004409900000000, 0.0063467500000000 ] - [ 0.0017424600000000, 0.0000711600000000, 0.0004055500000000 ] - [ 0.0000190300000000, -0.0002600600000000, 0.0000478400000000 ] - [ 0.0000193300000000, 0.0002255400000000, 0.0000418700000000 ] - [ 0.0037715700000000, -0.0000191100000000, 0.0026850900000000 ] - [ -0.0007949300000000, -0.0000951500000000, 0.0005637800000000 ] - [ -0.0000926700000000, 0.0003887800000000, 0.0002461600000000 ] - [ -0.0000483600000000, -0.0003478300000000, 0.0002098500000000 ] - [ -0.0023203700000000, 0.0043682300000000, 0.0048412200000000 ] - [ 0.0003154600000000, 0.0001613300000000, -0.0001540200000000 ] - [ 0.0004210700000000, -0.0007403100000000, -0.0000329400000000 ] - [ -0.0002910000000000, -0.0002694400000000, -0.0001311300000000 ] - [ 0.0058154100000000, -0.0107071800000000, 0.0118021900000000 ] - [ -0.0002172700000000, -0.0000808800000000, 0.0000306900000000 ] - [ -0.0007012200000000, 0.0011809100000000, 0.0004641700000000 ] - [ 0.0001713800000000, 0.0000904500000000, 0.0000357400000000 ] - [ 0.0047288800000000, 0.0095417200000000, 0.0081265900000000 ] - [ -0.0002301600000000, 0.0000828900000000, 0.0000248300000000 ] - [ 0.0002122700000000, -0.0001140500000000, 0.0000468200000000 ] - [ -0.0008651500000000, -0.0013333400000000, 0.0005084700000000 ] - [ -0.0019132500000000, -0.0035550100000000, 0.0030194200000000 ] - [ 0.0003245800000000, -0.0001611000000000, 0.0000414000000000 ] - [ -0.0003290100000000, 0.0003461900000000, 0.0001001700000000 ] - [ 0.0004895900000000, 0.0006815900000000, 0.0002366400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0107650800000000, -0.0028986500000000, 0.0598870800000000 ] - [ 0.0002355400000000, -0.0001806700000000, -0.0000621800000000 ] - [ 0.0002232100000000, -0.0001817200000000, -0.0000483300000000 ] - [ 0.0002213300000000, -0.0001815600000000, -0.0000555900000000 ] - [ 0.0001454400000000, -0.0001382400000000, -0.0009089500000000 ] - [ 0.0002128100000000, -0.0001679200000000, -0.0004430800000000 ] - [ 0.0002289000000000, -0.0001991700000000, -0.0004445100000000 ] - [ 0.0002203500000000, -0.0001562400000000, -0.0004436200000000 ] - [ -0.0001449000000000, 0.0000516200000000, 0.0004002200000000 ] - [ 0.0000017600000000, -0.0001502200000000, 0.0002247600000000 ] - [ -0.0004611700000000, -0.0002542200000000, 0.0002439000000000 ] - [ -0.0002556200000000, -0.0000833400000000, -0.0000639500000000 ] - [ -0.0002046800000000, -0.0001264900000000, -0.0005356500000000 ] - [ -0.0003192000000000, -0.0001116400000000, -0.0005336600000000 ] - [ -0.0002284700000000, -0.0000142000000000, -0.0005369300000000 ] - [ -0.0002489000000000, -0.0000855500000000, -0.0004136900000000 ] - [ -0.0002002000000000, 0.0002762000000000, 0.0004119300000000 ] - [ 0.0000464700000000, 0.0002779800000000, -0.0000619600000000 ] - [ 0.0002790500000000, 0.0003634600000000, 0.0002343500000000 ] - [ -0.0000259300000000, 0.0000512200000000, 0.0002482500000000 ] - [ 0.0000620200000000, 0.0002089700000000, -0.0005292000000000 ] - [ 0.0000443400000000, 0.0002689100000000, -0.0004094800000000 ] - [ -0.0000368500000000, 0.0002912400000000, -0.0005277800000000 ] - [ 0.0000932300000000, 0.0003093400000000, -0.0005266500000000 ] - [ -0.0041189800000000, 0.0050986900000000, 0.0001929600000000 ] - [ 0.0000039000000000, -0.0002744200000000, 0.0004878100000000 ] - [ -0.0000132500000000, -0.0003078100000000, 0.0005184400000000 ] - [ -0.0000612300000000, -0.0003081000000000, 0.0004697900000000 ] - [ 0.0000921600000000, -0.0005006400000000, -0.0001080100000000 ] - [ -0.0000749200000000, -0.0002960400000000, 0.0000425600000000 ] - [ -0.0000559900000000, -0.0002817500000000, 0.0000161600000000 ] - [ -0.0000060000000000, -0.0002429700000000, 0.0000429300000000 ] - [ -0.0056153400000000, -0.0053052700000000, 0.0000566500000000 ] - [ -0.0001451800000000, 0.0001765800000000, 0.0005131800000000 ] - [ -0.0002353900000000, 0.0002130300000000, 0.0004696400000000 ] - [ -0.0001784900000000, 0.0002120400000000, 0.0005117700000000 ] - [ -0.0001191500000000, 0.0003742300000000, -0.0001164600000000 ] - [ -0.0002489600000000, 0.0001901600000000, 0.0000428900000000 ] - [ -0.0001838600000000, 0.0001407600000000, 0.0000454500000000 ] - [ -0.0002420500000000, 0.0001718800000000, 0.0000180600000000 ] - [ 0.0001733400000000, 0.0000794300000000, 0.0005262900000000 ] - [ 0.0080184400000000, 0.0010245100000000, 0.0002077800000000 ] - [ 0.0002164500000000, 0.0000343100000000, 0.0004933500000000 ] - [ 0.0002249100000000, 0.0001274300000000, 0.0004774600000000 ] - [ 0.0002770000000000, 0.0000923800000000, 0.0000221300000000 ] - [ 0.0000874000000000, 0.0001007900000000, -0.0000918300000000 ] - [ 0.0002592900000000, 0.0001253400000000, 0.0000479200000000 ] - [ 0.0002653500000000, 0.0000512900000000, 0.0000455500000000 ] - [ 0.0010449300000000, -0.0006674600000000, -0.0003731400000000 ] - [ -0.0011256500000000, -0.0003834400000000, -0.0002714700000000 ] - [ 0.0005268000000000, 0.0013489000000000, -0.0002095400000000 ] - [ 0.0001185200000000, 0.0001347400000000, -0.0002103600000000 ] - [ -0.0003251700000000, 0.0004277000000000, 0.0007869800000000 ] - [ 0.0006434200000000, 0.0003564800000000, 0.0007796000000000 ] - [ 0.0001462700000000, -0.0004391800000000, 0.0008267200000000 ] - [ 0.0001522000000000, 0.0001539400000000, 0.0004260400000000 ] - [ 0.0008133000000000, 0.0008797400000000, -0.0003730300000000 ] - [ -0.0016474900000000, 0.0005024700000000, -0.0000876800000000 ] - [ -0.0001748200000000, 0.0000890600000000, -0.0002196000000000 ] - [ 0.0000902200000000, -0.0009733600000000, -0.0003539700000000 ] - [ -0.0006771000000000, -0.0002232400000000, 0.0007851500000000 ] - [ 0.0003382400000000, -0.0001467100000000, 0.0008253200000000 ] - [ -0.0002039600000000, 0.0000537700000000, 0.0004275700000000 ] - [ -0.0001715100000000, 0.0005955600000000, 0.0008010600000000 ] - [ -0.0015537400000000, 0.0006207900000000, -0.0155054000000000 ] - [ -0.0001014000000000, -0.0001941800000000, -0.0002162300000000 ] - [ 0.0000422800000000, -0.0001775100000000, -0.0002491000000000 ] - [ 0.0000739800000000, -0.0001448100000000, -0.0002485300000000 ] - [ -0.0000849300000000, -0.0001513700000000, 0.0029379200000000 ] - [ 0.0002843600000000, -0.0001821200000000, 0.0004575900000000 ] - [ -0.0001383700000000, 0.0001062500000000, 0.0005022900000000 ] - [ -0.0001268400000000, -0.0004784700000000, 0.0005004100000000 ] - [ 0.0002022600000000, -0.0007799800000000, -0.0006055400000000 ] - [ -0.0005115500000000, -0.0002287500000000, -0.0004460700000000 ] - [ -0.0036268600000000, 0.0049938300000000, -0.0019724500000000 ] - [ 0.0000377400000000, 0.0000210200000000, -0.0004734900000000 ] - [ -0.0004899300000000, 0.0004954800000000, 0.0005970000000000 ] - [ -0.0000702100000000, -0.0001427700000000, 0.0002538000000000 ] - [ 0.0002025300000000, -0.0007134800000000, 0.0011152600000000 ] - [ -0.0001890800000000, -0.0002249200000000, 0.0002630900000000 ] - [ -0.0038140200000000, -0.0042135100000000, -0.0041620100000000 ] - [ 0.0001375900000000, 0.0000384100000000, -0.0005089600000000 ] - [ -0.0003953800000000, 0.0002682300000000, -0.0004453900000000 ] - [ 0.0002478200000000, 0.0007514200000000, -0.0005669800000000 ] - [ 0.0003373000000000, 0.0007916000000000, 0.0011885600000000 ] - [ -0.0000640700000000, 0.0002681200000000, 0.0002674700000000 ] - [ 0.0000337500000000, 0.0002267800000000, 0.0002447700000000 ] - [ -0.0004144600000000, -0.0005042000000000, 0.0005163900000000 ] - [ 0.0008246500000000, 0.0002167300000000, -0.0081018700000000 ] - [ -0.0004278400000000, -0.0000476400000000, -0.0005566200000000 ] - [ 0.0003015900000000, 0.0002633300000000, -0.0004500300000000 ] - [ 0.0002830500000000, -0.0003644200000000, -0.0004826300000000 ] - [ -0.0005163800000000, -0.0000678200000000, 0.0011531600000000 ] - [ 0.0009618300000000, -0.0000671700000000, 0.0004368300000000 ] - [ 0.0000853200000000, -0.0000893400000000, 0.0002576300000000 ] - [ 0.0001033300000000, -0.0000246200000000, 0.0002546700000000 ] - [ 0.0102438200000000, -0.0004425300000000, -0.0061512900000000 ] - [ -0.0017463100000000, -0.0000669400000000, -0.0001989900000000 ] - [ -0.0000220000000000, 0.0002607600000000, 0.0001436500000000 ] - [ -0.0000316700000000, -0.0002201000000000, 0.0001520600000000 ] - [ -0.0037675700000000, 0.0000135100000000, -0.0024759300000000 ] - [ 0.0007777300000000, 0.0000949500000000, -0.0003770800000000 ] - [ 0.0001011000000000, -0.0003857100000000, -0.0000417600000000 ] - [ 0.0000501900000000, 0.0003475900000000, -0.0000123000000000 ] - [ 0.0023051000000000, -0.0043435100000000, -0.0049890500000000 ] - [ -0.0003011800000000, -0.0001719900000000, -0.0000506400000000 ] - [ -0.0004234900000000, 0.0007419200000000, -0.0001520800000000 ] - [ 0.0002995500000000, 0.0002728200000000, -0.0000635200000000 ] - [ -0.0059159200000000, 0.0108848700000000, -0.0120956800000000 ] - [ 0.0002305600000000, 0.0000703600000000, -0.0002188200000000 ] - [ 0.0007032000000000, -0.0011840500000000, -0.0006690600000000 ] - [ -0.0001674800000000, -0.0000868500000000, -0.0002346300000000 ] - [ -0.0048096600000000, -0.0096826100000000, -0.0081620700000000 ] - [ 0.0002354700000000, -0.0000699100000000, -0.0000271300000000 ] - [ -0.0002118900000000, 0.0001035400000000, -0.0000468500000000 ] - [ 0.0008696500000000, 0.0013353000000000, -0.0005012300000000 ] - [ 0.0019113200000000, 0.0035486600000000, -0.0030008700000000 ] - [ -0.0003117100000000, 0.0001695800000000, -0.0000410600000000 ] - [ 0.0003157500000000, -0.0003577500000000, -0.0000960700000000 ] - [ -0.0004901400000000, -0.0006707400000000, -0.0002425000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000002198717, 0.0000000000000000 ] forces: - [ -0.0001624700000000, 0.0004203500000000, -0.0011175600000000 ] - [ -0.0001575900000000, -0.0005712800000000, 0.0010616400000000 ] - [ 0.0004719800000000, -0.0001606300000000, -0.0006123700000000 ] - [ -0.0000208800000000, -0.0001770800000000, -0.0001958300000000 ] - [ -0.0003324600000000, 0.0002390500000000, 0.0002470100000000 ] - [ 0.0000356600000000, -0.0006671000000000, -0.0007162300000000 ] - [ 0.0007557500000000, 0.0001991400000000, -0.0002255600000000 ] - [ 0.0000286900000000, -0.0001401200000000, -0.0002203200000000 ] - [ -0.0004474500000000, -0.0000206200000000, -0.0002368400000000 ] - [ 0.0000117100000000, -0.0004580200000000, -0.0004358000000000 ] - [ -0.0008202600000000, -0.0008666700000000, -0.0013291900000000 ] - [ -0.0006789600000000, -0.0000875900000000, 0.0008084700000000 ] - [ -0.0004509800000000, -0.0001002200000000, -0.0002277600000000 ] - [ 0.0002047600000000, -0.0004721600000000, -0.0002228800000000 ] - [ -0.0006935600000000, -0.0006088700000000, 0.0002182000000000 ] - [ -0.0002237000000000, 0.0004376900000000, -0.0006815700000000 ] - [ 0.0000630900000000, 0.0004992100000000, -0.0002873200000000 ] - [ 0.0000639400000000, 0.0000023800000000, -0.0002094700000000 ] - [ 0.0069385600000000, 0.0005357400000000, -0.0002937200000000 ] - [ -0.0003273700000000, 0.0002936400000000, -0.0001597700000000 ] - [ 0.0000881400000000, 0.0005724100000000, -0.0000919900000000 ] - [ -0.0000631200000000, -0.0002732600000000, -0.0000426500000000 ] - [ 0.0013839600000000, 0.0001752400000000, -0.0002488500000000 ] - [ -0.0006414700000000, 0.0003203800000000, -0.0005670500000000 ] - [ -0.0035119000000000, 0.0002015300000000, -0.0055732500000000 ] - [ -0.0009724600000000, -0.0001651400000000, 0.0008559700000000 ] - [ 0.0000178200000000, -0.0003671400000000, 0.0001731400000000 ] - [ -0.0000084200000000, -0.0001554700000000, 0.0001145400000000 ] - [ 0.0002903000000000, -0.0001130500000000, 0.0009303100000000 ] - [ 0.0000333000000000, -0.0003929900000000, -0.0005732400000000 ] - [ -0.0000472100000000, -0.0002035400000000, 0.0002827000000000 ] - [ -0.0001295400000000, -0.0002986900000000, 0.0002882900000000 ] - [ -0.0000365900000000, 0.0009674900000000, -0.0001316700000000 ] - [ -0.0007063400000000, -0.0005859200000000, 0.0005770900000000 ] - [ 0.0015551300000000, 0.0066202400000000, 0.0037056300000000 ] - [ -0.0009790900000000, 0.0001401400000000, 0.0000351800000000 ] - [ 0.0000318100000000, 0.0002030900000000, 0.0005702900000000 ] - [ -0.0003008900000000, -0.0000125400000000, 0.0001476300000000 ] - [ -0.0001376900000000, 0.0001217700000000, -0.0001329300000000 ] - [ -0.0004583400000000, 0.0002058800000000, 0.0002578600000000 ] - [ 0.0081754500000000, -0.0002184000000000, 0.0003154500000000 ] - [ -0.0005824400000000, 0.0000007800000000, -0.0000027400000000 ] - [ -0.0001793900000000, 0.0009333800000000, 0.0005439800000000 ] - [ 0.0004210700000000, -0.0004835700000000, -0.0000884500000000 ] - [ 0.0005019900000000, 0.0002476900000000, -0.0001232400000000 ] - [ -0.0000289100000000, -0.0000165700000000, 0.0002000600000000 ] - [ 0.0002091400000000, 0.0002866000000000, 0.0001541700000000 ] - [ 0.0003835300000000, 0.0000392700000000, 0.0006190000000000 ] - [ -0.0693311000000000, -0.0095367500000000, 0.0037285900000000 ] - [ 0.0033503200000000, 0.0001851400000000, -0.0003692800000000 ] - [ 0.0003185400000000, -0.0016818900000000, 0.0002915500000000 ] - [ 0.0004299500000000, 0.0017988000000000, 0.0001891000000000 ] - [ -0.0011880400000000, 0.0000723100000000, 0.0000085900000000 ] - [ 0.0013561300000000, 0.0001611100000000, 0.0008331400000000 ] - [ 0.0001571800000000, -0.0004806500000000, -0.0002885200000000 ] - [ 0.0002526500000000, 0.0008127700000000, -0.0003971000000000 ] - [ -0.0046925700000000, -0.0030000700000000, 0.0009775500000000 ] - [ 0.0016072500000000, 0.0013793200000000, -0.0000074500000000 ] - [ 0.0063462200000000, -0.0096875600000000, -0.0013507200000000 ] - [ 0.0060008700000000, 0.0028793600000000, 0.0002008600000000 ] - [ -0.0007947500000000, 0.0001629000000000, 0.0001797500000000 ] - [ 0.0002676000000000, 0.0002762300000000, 0.0000057000000000 ] - [ -0.0000340700000000, -0.0003243400000000, 0.0005618200000000 ] - [ -0.0000113800000000, 0.0005707800000000, -0.0006237000000000 ] - [ 0.0073936800000000, -0.0039810700000000, 0.0000646300000000 ] - [ 0.0070170800000000, 0.0093133100000000, -0.0012144500000000 ] - [ -0.0045384000000000, 0.0032088100000000, 0.0013864400000000 ] - [ 0.0016357600000000, -0.0013884400000000, 0.0000630500000000 ] - [ 0.0001776700000000, -0.0007304300000000, -0.0006031400000000 ] - [ 0.0002057400000000, 0.0001851400000000, 0.0006535100000000 ] - [ -0.0006058100000000, -0.0002194300000000, 0.0000967100000000 ] - [ 0.0004888300000000, -0.0004103100000000, 0.0000644900000000 ] - [ -0.0001997500000000, -0.0004573200000000, 0.0001476600000000 ] - [ -0.0001135000000000, 0.0002910200000000, 0.0001862100000000 ] - [ 0.0003059600000000, -0.0000548200000000, 0.0061239700000000 ] - [ 0.0005445000000000, -0.0001132900000000, -0.0011419100000000 ] - [ -0.0000228000000000, -0.0017032600000000, -0.0002625900000000 ] - [ -0.0000747900000000, 0.0014291500000000, -0.0000084500000000 ] - [ 0.0035023600000000, -0.0002783000000000, -0.0055610300000000 ] - [ 0.0122308500000000, -0.0004263900000000, 0.0051142100000000 ] - [ -0.0003186500000000, -0.0003917000000000, 0.0005668600000000 ] - [ 0.0003492300000000, 0.0008461400000000, -0.0007182200000000 ] - [ -0.0019246200000000, -0.0010769100000000, -0.0030081000000000 ] - [ 0.0010180600000000, 0.0004585500000000, 0.0003889900000000 ] - [ 0.0025365400000000, -0.0055259900000000, -0.0020523800000000 ] - [ 0.0004496300000000, 0.0019828900000000, 0.0002943200000000 ] - [ -0.0093829000000000, -0.0075364000000000, 0.0022803800000000 ] - [ 0.0030566600000000, 0.0003845700000000, -0.0001715800000000 ] - [ 0.0012578700000000, -0.0003194600000000, 0.0004194000000000 ] - [ -0.0015887100000000, 0.0012666300000000, -0.0030772900000000 ] - [ -0.0000816200000000, 0.0005246400000000, 0.0005436200000000 ] - [ 0.0006864000000000, -0.0006526400000000, -0.0007200200000000 ] - [ 0.0033557900000000, -0.0002941700000000, -0.0003681600000000 ] - [ -0.0092851100000000, 0.0075929600000000, 0.0031827200000000 ] - [ 0.0025601900000000, 0.0055504800000000, -0.0030711700000000 ] - [ 0.0006174500000000, -0.0018076900000000, 0.0002972400000000 ] - [ 0.0027998100000000, 0.0016052300000000, -0.0007144000000000 ] - [ -0.0013561300000000, -0.0005242400000000, 0.0002467800000000 ] - [ 0.0001664300000000, 0.0013954000000000, 0.0006422700000000 ] - [ -0.0006320400000000, -0.0007231200000000, -0.0000507100000000 ] - [ 0.0169744000000000, 0.0044444600000000, 0.0004784900000000 ] - [ -0.0055916800000000, -0.0030199300000000, -0.0000146900000000 ] - [ 0.0020314400000000, 0.0055686800000000, -0.0008134400000000 ] - [ -0.0032872400000000, -0.0022138200000000, 0.0003018100000000 ] - [ -0.0033587600000000, 0.0024560300000000, 0.0000032400000000 ] - [ 0.0021093700000000, -0.0061984000000000, -0.0009483700000000 ] - [ 0.0187786600000000, 0.0000742500000000, -0.0011573100000000 ] - [ -0.0054922700000000, 0.0028276700000000, 0.0001026400000000 ] - [ -0.0005584400000000, 0.0006655800000000, -0.0001321500000000 ] - [ 0.0000339900000000, -0.0013681700000000, 0.0002307000000000 ] - [ 0.0026462300000000, -0.0013019700000000, -0.0004337900000000 ] - [ -0.0012652400000000, 0.0004887800000000, -0.0001232000000000 ] - [ -0.0023005500000000, 0.0000235200000000, -0.0008412500000000 ] - [ 0.0003641300000000, 0.0000487500000000, 0.0010932200000000 ] - [ 0.0000784600000000, -0.0005663900000000, 0.0000371400000000 ] - [ 0.0001232400000000, 0.0005342100000000, 0.0000213600000000 ] - [ -0.0080082600000000, -0.0001778200000000, 0.0018440900000000 ] - [ 0.0116270700000000, 0.0005848000000000, -0.0005753000000000 ] - [ 0.0000438400000000, -0.0021964000000000, -0.0002171900000000 ] - [ 0.0002188300000000, 0.0022727200000000, -0.0001740800000000 ]- atom: 49 displacement: [ -0.0100000000000000, -0.0000000002198717, 0.0000000000000000 ] forces: - [ 0.0005984900000000, -0.0007701100000000, 0.0006466400000000 ] - [ 0.0005936700000000, 0.0002216700000000, -0.0015226200000000 ] - [ -0.0000404600000000, -0.0001852300000000, 0.0001316200000000 ] - [ 0.0004576300000000, -0.0001664300000000, -0.0002789500000000 ] - [ 0.0007719000000000, -0.0005868700000000, -0.0007263800000000 ] - [ 0.0004001700000000, 0.0003147100000000, 0.0002320200000000 ] - [ -0.0003209000000000, -0.0005426400000000, -0.0002517000000000 ] - [ 0.0004051100000000, -0.0002039300000000, -0.0002541900000000 ] - [ -0.0000613800000000, -0.0001580600000000, -0.0002439000000000 ] - [ -0.0005236800000000, 0.0002852000000000, -0.0000519800000000 ] - [ 0.0003185000000000, 0.0006959300000000, 0.0008629100000000 ] - [ 0.0001703600000000, -0.0000883600000000, -0.0012847000000000 ] - [ -0.0000595600000000, -0.0000785600000000, -0.0002531900000000 ] - [ -0.0007169700000000, 0.0002891700000000, -0.0002567400000000 ] - [ 0.0001859100000000, 0.0004360800000000, -0.0007004600000000 ] - [ -0.0002870400000000, -0.0006094700000000, 0.0001932700000000 ] - [ 0.0000115300000000, 0.0000568300000000, -0.0001791900000000 ] - [ 0.0000138300000000, 0.0005491600000000, -0.0002555700000000 ] - [ -0.0069017100000000, 0.0000292900000000, -0.0001489400000000 ] - [ 0.0004052500000000, 0.0002584900000000, -0.0003070700000000 ] - [ -0.0000120200000000, -0.0000199600000000, -0.0003749600000000 ] - [ 0.0001412400000000, 0.0008208000000000, -0.0004246700000000 ] - [ -0.0013089900000000, 0.0003775200000000, -0.0002105800000000 ] - [ 0.0007200900000000, 0.0002338700000000, 0.0000923900000000 ] - [ 0.0031554900000000, -0.0007156800000000, 0.0059404500000000 ] - [ 0.0008850500000000, -0.0003888200000000, -0.0003768800000000 ] - [ -0.0000885000000000, -0.0001961600000000, 0.0002953100000000 ] - [ -0.0000665000000000, -0.0003955000000000, 0.0003563000000000 ] - [ -0.0003661400000000, -0.0004403900000000, -0.0004711500000000 ] - [ -0.0001108800000000, -0.0001603700000000, 0.0010377000000000 ] - [ -0.0000307900000000, -0.0003519600000000, 0.0001890400000000 ] - [ 0.0000508000000000, -0.0002508600000000, 0.0001810800000000 ] - [ -0.0003962600000000, -0.0006308200000000, 0.0006065400000000 ] - [ 0.0002726700000000, 0.0009249900000000, -0.0001020800000000 ] - [ -0.0019117200000000, -0.0063150000000000, -0.0032394700000000 ] - [ 0.0005482800000000, 0.0002049600000000, 0.0004379100000000 ] - [ -0.0004680000000000, 0.0001417800000000, -0.0000901400000000 ] - [ -0.0001359700000000, 0.0003575500000000, 0.0003317900000000 ] - [ -0.0002933700000000, 0.0002218400000000, 0.0006049400000000 ] - [ 0.0000214100000000, 0.0001387900000000, 0.0002157500000000 ] - [ -0.0076295300000000, 0.0005125200000000, 0.0001011400000000 ] - [ 0.0010929900000000, 0.0001776100000000, 0.0004837300000000 ] - [ 0.0006885000000000, -0.0007533100000000, -0.0000511600000000 ] - [ 0.0000856400000000, 0.0006646200000000, 0.0005733900000000 ] - [ 0.0000067600000000, -0.0000679100000000, 0.0006023000000000 ] - [ 0.0005385500000000, 0.0001968700000000, 0.0002868800000000 ] - [ 0.0003010400000000, -0.0001071300000000, 0.0003248300000000 ] - [ 0.0001283000000000, 0.0001428200000000, -0.0001376600000000 ] - [ 0.0689267600000000, 0.0097961000000000, -0.0046488100000000 ] - [ -0.0030375000000000, 0.0000898600000000, 0.0005008400000000 ] - [ -0.0000248200000000, 0.0019497800000000, -0.0001508200000000 ] - [ -0.0001318500000000, -0.0015187900000000, -0.0000565400000000 ] - [ 0.0014818700000000, 0.0002026700000000, 0.0001259400000000 ] - [ -0.0010552600000000, 0.0001116300000000, -0.0006781300000000 ] - [ 0.0001406700000000, 0.0007530000000000, 0.0004201400000000 ] - [ 0.0000419800000000, -0.0005428800000000, 0.0005320700000000 ] - [ 0.0043135900000000, 0.0030906500000000, -0.0008242700000000 ] - [ -0.0019712000000000, -0.0012470800000000, 0.0001496500000000 ] - [ -0.0066749600000000, 0.0097235900000000, 0.0014905000000000 ] - [ -0.0063832200000000, -0.0027919700000000, -0.0000427700000000 ] - [ 0.0004294600000000, -0.0000399900000000, -0.0000322500000000 ] - [ -0.0006310600000000, -0.0001508000000000, 0.0001444200000000 ] - [ -0.0003401500000000, 0.0004442100000000, -0.0004112600000000 ] - [ -0.0003522500000000, -0.0004491300000000, 0.0007710600000000 ] - [ -0.0073414000000000, 0.0036337300000000, 0.0000864500000000 ] - [ -0.0068799500000000, -0.0095917700000000, 0.0013526800000000 ] - [ 0.0045973900000000, -0.0035449000000000, -0.0012301800000000 ] - [ -0.0015466500000000, 0.0010055400000000, 0.0000872000000000 ] - [ -0.0000926400000000, 0.0003522300000000, 0.0007541800000000 ] - [ -0.0001299100000000, -0.0005612200000000, -0.0004946000000000 ] - [ 0.0006843600000000, -0.0001561400000000, 0.0000540800000000 ] - [ -0.0004070200000000, 0.0000292100000000, 0.0000799300000000 ] - [ -0.0000986700000000, 0.0001894100000000, -0.0002851400000000 ] - [ -0.0001817000000000, -0.0005691600000000, -0.0003205400000000 ] - [ -0.0005910800000000, -0.0002217500000000, -0.0062572700000000 ] - [ -0.0008409100000000, -0.0001632600000000, 0.0009863500000000 ] - [ -0.0002769000000000, 0.0014260500000000, 0.0001273200000000 ] - [ -0.0002252900000000, -0.0017016100000000, -0.0001228900000000 ] - [ -0.0037937700000000, -0.0000036800000000, 0.0055024100000000 ] - [ -0.0124528500000000, 0.0001474400000000, -0.0052141300000000 ] - [ 0.0002412900000000, 0.0007657700000000, -0.0007171400000000 ] - [ -0.0004306000000000, -0.0004605100000000, 0.0005665900000000 ] - [ 0.0018300800000000, 0.0014692800000000, 0.0028930200000000 ] - [ -0.0010970800000000, -0.0000836200000000, -0.0005316400000000 ] - [ -0.0026008600000000, 0.0058817100000000, 0.0018867300000000 ] - [ -0.0005282700000000, -0.0015905600000000, -0.0004457100000000 ] - [ 0.0092264800000000, 0.0078782500000000, -0.0024248900000000 ] - [ -0.0031258000000000, -0.0000185800000000, 0.0000219500000000 ] - [ -0.0008881500000000, 0.0001971300000000, -0.0005618600000000 ] - [ 0.0019487600000000, -0.0014056900000000, 0.0029411300000000 ] - [ 0.0004515900000000, -0.0006486100000000, -0.0006973000000000 ] - [ -0.0003212500000000, 0.0005260700000000, 0.0005509900000000 ] - [ -0.0029801700000000, 0.0001778400000000, 0.0002138800000000 ] - [ 0.0095787400000000, -0.0076748500000000, -0.0033361500000000 ] - [ -0.0021755500000000, -0.0056428200000000, 0.0029032300000000 ] - [ -0.0002466700000000, 0.0016718700000000, -0.0004380300000000 ] - [ -0.0028027100000000, -0.0015986700000000, 0.0009200400000000 ] - [ 0.0013506400000000, 0.0005185700000000, -0.0000469900000000 ] - [ -0.0001619000000000, -0.0014004500000000, -0.0004490000000000 ] - [ 0.0006216300000000, 0.0007248000000000, 0.0002521900000000 ] - [ -0.0171549700000000, -0.0042339900000000, -0.0000614200000000 ] - [ 0.0055478100000000, 0.0030077400000000, 0.0002032000000000 ] - [ -0.0019998400000000, -0.0055523200000000, 0.0010123700000000 ] - [ 0.0032791100000000, 0.0022341700000000, -0.0001095300000000 ] - [ 0.0033599100000000, -0.0024564500000000, -0.0002152200000000 ] - [ -0.0020692000000000, 0.0061601200000000, 0.0007366400000000 ] - [ -0.0189334600000000, -0.0003400400000000, 0.0011697200000000 ] - [ 0.0054694400000000, -0.0028132900000000, -0.0003061600000000 ] - [ 0.0005542400000000, -0.0006702700000000, -0.0000671200000000 ] - [ -0.0000259800000000, 0.0013636000000000, -0.0004306500000000 ] - [ -0.0026511100000000, 0.0012941400000000, 0.0002144000000000 ] - [ 0.0012657100000000, -0.0004855200000000, -0.0000762400000000 ] - [ 0.0022901400000000, -0.0000263600000000, 0.0008400000000000 ] - [ -0.0003446000000000, -0.0000360400000000, -0.0010991000000000 ] - [ -0.0000737500000000, 0.0005615700000000, -0.0000404100000000 ] - [ -0.0001213700000000, -0.0005280200000000, -0.0000193300000000 ] - [ 0.0080184000000000, 0.0001730700000000, -0.0018588000000000 ] - [ -0.0104095000000000, -0.0006169300000000, 0.0012934400000000 ] - [ -0.0000512000000000, 0.0021710100000000, 0.0002203500000000 ] - [ -0.0002338700000000, -0.0022536000000000, 0.0001636100000000 ]- atom: 49 displacement: [ -0.0050000001893456, 0.0086602539285256, 0.0000000000000000 ] forces: - [ 0.0004688800000000, -0.0004876500000000, 0.0009101600000000 ] - [ -0.0002802300000000, -0.0000107400000000, -0.0004191100000000 ] - [ -0.0002020400000000, -0.0007677800000000, -0.0010935000000000 ] - [ 0.0003975900000000, -0.0003287800000000, -0.0002330800000000 ] - [ 0.0006571400000000, 0.0000392700000000, -0.0007171600000000 ] - [ -0.0003307000000000, 0.0000774900000000, -0.0001862900000000 ] - [ 0.0000900000000000, -0.0007612300000000, 0.0002555200000000 ] - [ 0.0003002100000000, -0.0003540900000000, -0.0002447000000000 ] - [ -0.0001606700000000, -0.0003268500000000, -0.0002027400000000 ] - [ -0.0003194000000000, -0.0005119100000000, 0.0009685500000000 ] - [ -0.0003260200000000, 0.0002925800000000, -0.0005984500000000 ] - [ 0.0003460200000000, 0.0000057400000000, -0.0009945700000000 ] - [ -0.0001309300000000, -0.0002452400000000, -0.0002548700000000 ] - [ -0.0006026600000000, -0.0004662200000000, -0.0007192500000000 ] - [ -0.0002343400000000, 0.0005771100000000, -0.0001649500000000 ] - [ 0.0003198300000000, -0.0003654800000000, 0.0002401700000000 ] - [ 0.0002307300000000, -0.0000361300000000, -0.0000919900000000 ] - [ -0.0001758200000000, 0.0001985900000000, -0.0002257200000000 ] - [ -0.0031385400000000, 0.0064699900000000, 0.0014567100000000 ] - [ 0.0001885100000000, 0.0004041300000000, -0.0002618800000000 ] - [ 0.0002694700000000, -0.0000897000000000, -0.0004823700000000 ] - [ -0.0003572800000000, -0.0001197700000000, -0.0000511500000000 ] - [ -0.0007301200000000, 0.0014332400000000, -0.0000958100000000 ] - [ 0.0003962600000000, 0.0004437200000000, -0.0000541900000000 ] - [ 0.0026276400000000, 0.0061847300000000, 0.0040027400000000 ] - [ 0.0003725900000000, 0.0001163100000000, -0.0000663400000000 ] - [ 0.0003666600000000, -0.0010172400000000, 0.0000590200000000 ] - [ -0.0005375500000000, -0.0010822200000000, 0.0005887400000000 ] - [ -0.0002063600000000, -0.0002761900000000, -0.0001559300000000 ] - [ -0.0001055700000000, -0.0000339300000000, 0.0006021600000000 ] - [ 0.0001211200000000, -0.0004947400000000, 0.0002542200000000 ] - [ -0.0001777200000000, -0.0004246800000000, 0.0001622500000000 ] - [ 0.0004728800000000, -0.0009301400000000, 0.0009693000000000 ] - [ -0.0000745100000000, 0.0002583900000000, 0.0001309800000000 ] - [ 0.0041999700000000, -0.0068229700000000, -0.0059588300000000 ] - [ -0.0003673200000000, 0.0000869700000000, 0.0001766400000000 ] - [ -0.0003290700000000, 0.0003033500000000, -0.0004872600000000 ] - [ -0.0001923600000000, 0.0001293400000000, 0.0002791500000000 ] - [ -0.0002072400000000, 0.0003205400000000, 0.0009156200000000 ] - [ -0.0001942500000000, 0.0001741500000000, 0.0002862000000000 ] - [ -0.0042784600000000, 0.0071138900000000, 0.0008007400000000 ] - [ 0.0012055500000000, 0.0001684600000000, 0.0005707200000000 ] - [ 0.0006457500000000, -0.0006682900000000, 0.0000221800000000 ] - [ -0.0002602200000000, -0.0000713500000000, -0.0000525200000000 ] - [ 0.0003240200000000, 0.0003187600000000, -0.0001259600000000 ] - [ 0.0004524700000000, 0.0001558500000000, 0.0001707500000000 ] - [ 0.0003412200000000, -0.0001763700000000, 0.0002263800000000 ] - [ 0.0000877400000000, 0.0002417200000000, 0.0006174100000000 ] - [ 0.0265069200000000, -0.0636850100000000, 0.0031660900000000 ] - [ -0.0014222400000000, -0.0005727900000000, 0.0002397600000000 ] - [ -0.0015205400000000, 0.0031143500000000, -0.0004882700000000 ] - [ 0.0014439700000000, 0.0012311400000000, 0.0002161300000000 ] - [ 0.0007535100000000, -0.0009546100000000, 0.0000803400000000 ] - [ -0.0004516300000000, -0.0001552600000000, -0.0003581300000000 ] - [ -0.0004016000000000, 0.0011051200000000, 0.0006946200000000 ] - [ 0.0006721200000000, 0.0005529300000000, -0.0003905800000000 ] - [ 0.0046577600000000, 0.0113838200000000, -0.0007617500000000 ] - [ -0.0021616700000000, 0.0007482300000000, 0.0000628000000000 ] - [ -0.0062806600000000, 0.0045378800000000, 0.0002463900000000 ] - [ 0.0054631500000000, -0.0019645600000000, 0.0013669800000000 ] - [ 0.0000285600000000, 0.0003275300000000, 0.0006487500000000 ] - [ -0.0006083200000000, 0.0003238500000000, 0.0001087100000000 ] - [ -0.0007082500000000, -0.0000580700000000, -0.0005577400000000 ] - [ 0.0001012000000000, -0.0005299000000000, 0.0000754900000000 ] - [ -0.0121867000000000, 0.0012132400000000, -0.0009318300000000 ] - [ -0.0007847400000000, -0.0056660200000000, 0.0012165200000000 ] - [ -0.0010308600000000, 0.0068333400000000, 0.0002681000000000 ] - [ 0.0004270800000000, 0.0019669000000000, 0.0000378100000000 ] - [ -0.0002954700000000, -0.0002458200000000, 0.0006388900000000 ] - [ 0.0004077900000000, -0.0006867400000000, 0.0001214600000000 ] - [ 0.0004139900000000, 0.0002181300000000, -0.0005904500000000 ] - [ 0.0000208200000000, 0.0003084000000000, 0.0000497100000000 ] - [ -0.0003957400000000, 0.0009482300000000, 0.0003687500000000 ] - [ 0.0002269300000000, 0.0004730200000000, -0.0007343600000000 ] - [ -0.0002766400000000, -0.0025222500000000, -0.0028538500000000 ] - [ -0.0004705200000000, -0.0006506400000000, 0.0005010000000000 ] - [ -0.0015625500000000, 0.0026755000000000, -0.0000880400000000 ] - [ 0.0011857000000000, 0.0012993400000000, 0.0003845100000000 ] - [ -0.0020675000000000, -0.0121061100000000, 0.0020881500000000 ] - [ -0.0065672200000000, -0.0006856400000000, -0.0026391500000000 ] - [ -0.0003622900000000, 0.0008003200000000, -0.0012484200000000 ] - [ 0.0002537700000000, 0.0003672400000000, 0.0001907500000000 ] - [ -0.0001916800000000, 0.0005820500000000, 0.0060724600000000 ] - [ -0.0002797400000000, 0.0000208800000000, 0.0001692100000000 ] - [ -0.0064258400000000, 0.0108449700000000, 0.0039972300000000 ] - [ 0.0012743200000000, 0.0010184400000000, -0.0000581600000000 ] - [ -0.0019818700000000, 0.0034890800000000, -0.0050769500000000 ] - [ -0.0014301400000000, -0.0005129700000000, -0.0001730000000000 ] - [ -0.0005256600000000, -0.0000042000000000, -0.0007315800000000 ] - [ 0.0022025600000000, -0.0010628600000000, -0.0029053200000000 ] - [ 0.0007820600000000, -0.0000336600000000, 0.0005055400000000 ] - [ -0.0006426600000000, 0.0006955700000000, 0.0004116400000000 ] - [ -0.0016428700000000, -0.0005366600000000, 0.0003637900000000 ] - [ 0.0114465400000000, -0.0043288500000000, 0.0023324600000000 ] - [ 0.0039834600000000, 0.0051157300000000, -0.0032387600000000 ] - [ -0.0015262000000000, 0.0025348100000000, -0.0001621900000000 ] - [ -0.0000966200000000, 0.0002389900000000, 0.0016629200000000 ] - [ 0.0004412300000000, 0.0003521400000000, 0.0001232600000000 ] - [ 0.0011769200000000, -0.0020066500000000, -0.0009923300000000 ] - [ -0.0005076600000000, -0.0002413500000000, 0.0001242600000000 ] - [ -0.0044833400000000, 0.0080085700000000, -0.0009696500000000 ] - [ 0.0018508400000000, 0.0012839800000000, -0.0000505600000000 ] - [ 0.0037214900000000, -0.0065292000000000, 0.0019854600000000 ] - [ -0.0019062000000000, -0.0010749900000000, -0.0000602200000000 ] - [ 0.0054571400000000, -0.0034543000000000, 0.0000069500000000 ] - [ -0.0065108400000000, -0.0011869700000000, -0.0010137200000000 ] - [ -0.0082344100000000, 0.0176784100000000, -0.0020941500000000 ] - [ 0.0035971800000000, -0.0015968600000000, -0.0000593400000000 ] - [ 0.0010714100000000, -0.0008275100000000, -0.0001048800000000 ] - [ -0.0011790100000000, -0.0005897900000000, 0.0001873700000000 ] - [ -0.0024287700000000, 0.0015635700000000, -0.0004885100000000 ] - [ 0.0008306900000000, -0.0001240100000000, -0.0001251100000000 ] - [ 0.0010746900000000, 0.0007875700000000, 0.0003672100000000 ] - [ -0.0000575400000000, 0.0029556600000000, -0.0005967500000000 ] - [ -0.0003027600000000, -0.0008405300000000, -0.0000909500000000 ] - [ 0.0001759000000000, -0.0013949500000000, 0.0000764200000000 ] - [ 0.0040735000000000, 0.0049542700000000, -0.0009147800000000 ] - [ -0.0066074300000000, 0.0160920200000000, -0.0003831500000000 ] - [ -0.0003432800000000, -0.0039028700000000, 0.0001478800000000 ] - [ 0.0001735400000000, -0.0065571900000000, -0.0001008300000000 ]- atom: 49 displacement: [ 0.0050000001893456, -0.0086602539285256, 0.0000000000000000 ] forces: - [ -0.0000368200000000, 0.0001490000000000, -0.0013593400000000 ] - [ 0.0007116500000000, -0.0003345400000000, -0.0000239500000000 ] - [ 0.0006438100000000, 0.0004306600000000, 0.0006401400000000 ] - [ 0.0000405200000000, -0.0000120100000000, -0.0002184200000000 ] - [ -0.0002131100000000, -0.0003829600000000, 0.0002547800000000 ] - [ 0.0007669700000000, -0.0004251700000000, -0.0002700300000000 ] - [ 0.0003493200000000, 0.0004216500000000, -0.0007112600000000 ] - [ 0.0001306300000000, 0.0000098100000000, -0.0002050700000000 ] - [ -0.0003469300000000, 0.0001461800000000, -0.0002571400000000 ] - [ -0.0001927500000000, 0.0003337100000000, -0.0014220800000000 ] - [ -0.0001869200000000, -0.0004763900000000, 0.0001372400000000 ] - [ -0.0008566700000000, -0.0001842300000000, 0.0005403000000000 ] - [ -0.0003784400000000, 0.0000644200000000, -0.0002053400000000 ] - [ 0.0000907000000000, 0.0002811000000000, 0.0002611600000000 ] - [ -0.0002690900000000, -0.0007549400000000, -0.0002973700000000 ] - [ -0.0008311400000000, 0.0001865400000000, -0.0006963500000000 ] - [ -0.0001556600000000, 0.0005937700000000, -0.0003522200000000 ] - [ 0.0002505100000000, 0.0003481800000000, -0.0002115700000000 ] - [ 0.0032158700000000, -0.0059169300000000, -0.0019176400000000 ] - [ -0.0001120800000000, 0.0001492800000000, -0.0001830600000000 ] - [ -0.0001939300000000, 0.0006449400000000, 0.0000339000000000 ] - [ 0.0004345000000000, 0.0006665400000000, -0.0003951700000000 ] - [ 0.0008031900000000, -0.0008839000000000, -0.0003355900000000 ] - [ -0.0003196600000000, 0.0001078500000000, -0.0003914100000000 ] - [ -0.0028379100000000, -0.0066823200000000, -0.0036012200000000 ] - [ -0.0004535100000000, -0.0006695700000000, 0.0005084800000000 ] - [ -0.0004362600000000, 0.0004623200000000, 0.0003919900000000 ] - [ 0.0004636700000000, 0.0005230300000000, -0.0001370100000000 ] - [ 0.0001333800000000, -0.0002813100000000, 0.0005945400000000 ] - [ 0.0000271500000000, -0.0005111300000000, -0.0001627300000000 ] - [ -0.0001962100000000, -0.0000581200000000, 0.0001972800000000 ] - [ 0.0001003100000000, -0.0001250400000000, 0.0002884900000000 ] - [ -0.0008938500000000, 0.0012631900000000, -0.0005123700000000 ] - [ -0.0003521200000000, 0.0000861600000000, 0.0003124800000000 ] - [ -0.0046080800000000, 0.0071193500000000, 0.0064336700000000 ] - [ -0.0000688600000000, 0.0002532200000000, 0.0002711800000000 ] - [ -0.0001087000000000, 0.0000446700000000, 0.0009445600000000 ] - [ -0.0002447400000000, 0.0002164900000000, 0.0001824200000000 ] - [ -0.0002248700000000, 0.0000189800000000, -0.0004648600000000 ] - [ -0.0002434000000000, 0.0001684700000000, 0.0001650700000000 ] - [ 0.0048881200000000, -0.0067586600000000, -0.0004513100000000 ] - [ -0.0006943900000000, 0.0000115200000000, -0.0001151500000000 ] - [ -0.0001385100000000, 0.0008447900000000, 0.0004436600000000 ] - [ 0.0007705500000000, 0.0002474100000000, 0.0005148800000000 ] - [ 0.0001817800000000, -0.0001392200000000, 0.0005824500000000 ] - [ 0.0000537000000000, 0.0000264000000000, 0.0002934800000000 ] - [ 0.0001688400000000, 0.0003534100000000, 0.0002303700000000 ] - [ 0.0004243600000000, -0.0000551400000000, -0.0001565500000000 ] - [ -0.0258598300000000, 0.0632888300000000, -0.0041661000000000 ] - [ 0.0017107600000000, 0.0008633800000000, -0.0001733600000000 ] - [ 0.0018085500000000, -0.0028250900000000, 0.0005637600000000 ] - [ -0.0011529900000000, -0.0009569000000000, -0.0001568500000000 ] - [ -0.0004663300000000, 0.0012337300000000, -0.0000190000000000 ] - [ 0.0007328800000000, 0.0004403600000000, 0.0004173500000000 ] - [ 0.0006952500000000, -0.0008152900000000, -0.0006153600000000 ] - [ -0.0003881400000000, -0.0002846500000000, 0.0004690200000000 ] - [ -0.0049777600000000, -0.0111866700000000, 0.0008309000000000 ] - [ 0.0017677500000000, -0.0006482900000000, 0.0000089600000000 ] - [ 0.0059627400000000, -0.0044270900000000, -0.0001352800000000 ] - [ -0.0058153200000000, 0.0020868600000000, -0.0012797600000000 ] - [ -0.0003846500000000, -0.0002182500000000, -0.0005558200000000 ] - [ 0.0002381500000000, -0.0002177900000000, -0.0000155300000000 ] - [ 0.0003309400000000, 0.0001711300000000, 0.0006345200000000 ] - [ -0.0004653600000000, 0.0006508500000000, 0.0000075600000000 ] - [ 0.0121767000000000, -0.0015895000000000, 0.0010132400000000 ] - [ 0.0008569100000000, 0.0052747000000000, -0.0011698000000000 ] - [ 0.0010971100000000, -0.0072390000000000, -0.0001388100000000 ] - [ -0.0003286600000000, -0.0023211600000000, 0.0000572900000000 ] - [ 0.0003844800000000, -0.0001403000000000, -0.0005213100000000 ] - [ -0.0003105800000000, 0.0003012000000000, -0.0000424300000000 ] - [ -0.0003244600000000, -0.0005786200000000, 0.0006705400000000 ] - [ 0.0000648200000000, -0.0006821200000000, 0.0000261200000000 ] - [ 0.0001019600000000, -0.0012298800000000, -0.0004583100000000 ] - [ -0.0005028400000000, -0.0007569300000000, 0.0006459500000000 ] - [ 0.0000136700000000, 0.0022464500000000, 0.0028065200000000 ] - [ 0.0001795400000000, 0.0003778400000000, -0.0005687700000000 ] - [ 0.0012684900000000, -0.0029525900000000, 0.0000056100000000 ] - [ -0.0014655100000000, -0.0015748300000000, -0.0004521600000000 ] - [ 0.0017899200000000, 0.0117342400000000, -0.0021562800000000 ] - [ 0.0062625600000000, 0.0004134000000000, 0.0025756200000000 ] - [ 0.0002824900000000, -0.0004353800000000, 0.0011584700000000 ] - [ -0.0003573500000000, 0.0000067700000000, -0.0002356600000000 ] - [ 0.0000944700000000, -0.0001935100000000, -0.0061945200000000 ] - [ 0.0001933400000000, 0.0003552600000000, -0.0002473700000000 ] - [ 0.0063018800000000, -0.0104051500000000, -0.0040829600000000 ] - [ -0.0013658300000000, -0.0006449500000000, -0.0000287600000000 ] - [ 0.0018812300000000, -0.0031072700000000, 0.0050599600000000 ] - [ 0.0013375400000000, 0.0008838300000000, 0.0000928300000000 ] - [ 0.0008875400000000, -0.0001131500000000, 0.0006500000000000 ] - [ -0.0018311700000000, 0.0009347000000000, 0.0028627100000000 ] - [ -0.0004203600000000, -0.0000846600000000, -0.0006160300000000 ] - [ 0.0010088800000000, -0.0008061100000000, -0.0005037100000000 ] - [ 0.0019900700000000, 0.0004180200000000, -0.0004552600000000 ] - [ -0.0110087500000000, 0.0041765800000000, -0.0024266100000000 ] - [ -0.0036040200000000, -0.0052010300000000, 0.0031349500000000 ] - [ 0.0019033600000000, -0.0026408300000000, 0.0000921700000000 ] - [ 0.0000851900000000, -0.0002193800000000, -0.0014674200000000 ] - [ -0.0004349500000000, -0.0003523800000000, 0.0000767100000000 ] - [ -0.0011886000000000, 0.0020022900000000, 0.0011982200000000 ] - [ 0.0004990400000000, 0.0002350700000000, 0.0000800500000000 ] - [ 0.0039646300000000, -0.0071242900000000, 0.0018692200000000 ] - [ -0.0018433700000000, -0.0012722900000000, 0.0002547900000000 ] - [ -0.0037252400000000, 0.0065225600000000, -0.0018030000000000 ] - [ 0.0018931200000000, 0.0010851900000000, 0.0002566300000000 ] - [ -0.0054197600000000, 0.0034584500000000, -0.0002162600000000 ] - [ 0.0064916600000000, 0.0011902400000000, 0.0008016500000000 ] - [ 0.0080448400000000, -0.0180324400000000, 0.0021517300000000 ] - [ -0.0035971400000000, 0.0015794800000000, -0.0001519000000000 ] - [ -0.0010722000000000, 0.0008266200000000, -0.0000973600000000 ] - [ 0.0011702300000000, 0.0006045600000000, -0.0003940800000000 ] - [ 0.0024434700000000, -0.0015817100000000, 0.0002672500000000 ] - [ -0.0008291900000000, 0.0001107900000000, -0.0000714200000000 ] - [ -0.0010753800000000, -0.0007844800000000, -0.0003726000000000 ] - [ 0.0000607400000000, -0.0029639200000000, 0.0005965800000000 ] - [ 0.0003190600000000, 0.0008500700000000, 0.0000836500000000 ] - [ -0.0001741400000000, 0.0013946600000000, -0.0000747300000000 ] - [ -0.0040710900000000, -0.0049313200000000, 0.0009172800000000 ] - [ 0.0069525000000000, -0.0161423300000000, 0.0006243900000000 ] - [ 0.0003515300000000, 0.0039125000000000, -0.0001452400000000 ] - [ -0.0001939600000000, 0.0065294600000000, 0.0000793000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002164700000000, 0.0004115200000000, 0.0002468500000000 ] - [ 0.0013939000000000, 0.0002219900000000, 0.0001687800000000 ] - [ -0.0000184000000000, -0.0013289700000000, 0.0000882300000000 ] - [ 0.0002247600000000, -0.0001908900000000, 0.0001030500000000 ] - [ 0.0005886800000000, -0.0004658500000000, -0.0009023400000000 ] - [ -0.0003505700000000, -0.0002784300000000, -0.0008893900000000 ] - [ 0.0003441700000000, 0.0003292300000000, -0.0009419900000000 ] - [ 0.0001964000000000, -0.0001487100000000, -0.0005344900000000 ] - [ -0.0002605300000000, -0.0001053900000000, 0.0000985200000000 ] - [ -0.0005587100000000, 0.0008080800000000, 0.0002569600000000 ] - [ -0.0014322200000000, -0.0010630200000000, -0.0000205700000000 ] - [ 0.0004589000000000, -0.0002356600000000, 0.0002359200000000 ] - [ -0.0002300800000000, -0.0000758000000000, -0.0005387500000000 ] - [ -0.0000888200000000, -0.0006198900000000, -0.0008996700000000 ] - [ 0.0001142000000000, 0.0003761200000000, -0.0009378000000000 ] - [ -0.0006485300000000, 0.0001074600000000, -0.0009053200000000 ] - [ 0.0000301700000000, 0.0003257100000000, 0.0001289000000000 ] - [ 0.0000229400000000, 0.0002665400000000, 0.0001391800000000 ] - [ 0.0003851000000000, 0.0014524600000000, 0.0154195700000000 ] - [ 0.0000608800000000, 0.0003050800000000, 0.0001380200000000 ] - [ 0.0000700500000000, 0.0002236900000000, -0.0005654100000000 ] - [ 0.0000789300000000, 0.0003350000000000, -0.0005983400000000 ] - [ 0.0000656900000000, 0.0004306200000000, -0.0030396700000000 ] - [ -0.0000917700000000, 0.0002680800000000, -0.0005998900000000 ] - [ -0.0083273100000000, 0.0005910500000000, 0.0041544800000000 ] - [ 0.0001162800000000, -0.0002332700000000, 0.0006615500000000 ] - [ 0.0000011200000000, -0.0003719200000000, 0.0005911900000000 ] - [ -0.0000419100000000, -0.0003177300000000, 0.0005611600000000 ] - [ -0.0001475600000000, -0.0003407700000000, -0.0010785700000000 ] - [ 0.0000437100000000, -0.0003273300000000, -0.0004225100000000 ] - [ 0.0000076400000000, -0.0002459600000000, -0.0001694000000000 ] - [ -0.0000279300000000, -0.0002534800000000, -0.0001520500000000 ] - [ -0.0004512000000000, 0.0006548800000000, 0.0007151100000000 ] - [ -0.0002288300000000, 0.0001658300000000, 0.0005544100000000 ] - [ 0.0041496300000000, -0.0066856000000000, 0.0020268000000000 ] - [ -0.0002822900000000, 0.0001693900000000, 0.0005711600000000 ] - [ -0.0002616700000000, 0.0002241600000000, -0.0004797900000000 ] - [ -0.0002252600000000, 0.0001867000000000, -0.0001466000000000 ] - [ -0.0002091300000000, 0.0000788700000000, -0.0010089300000000 ] - [ -0.0002268700000000, 0.0002126900000000, -0.0001604400000000 ] - [ 0.0016093900000000, 0.0030075400000000, 0.0080613800000000 ] - [ 0.0002705100000000, 0.0000678100000000, 0.0005595700000000 ] - [ 0.0002719500000000, 0.0000553000000000, 0.0005849700000000 ] - [ 0.0002260400000000, 0.0000743100000000, 0.0006626700000000 ] - [ 0.0003501100000000, 0.0002011900000000, -0.0010490800000000 ] - [ 0.0002207800000000, 0.0000740400000000, -0.0001528000000000 ] - [ 0.0002274400000000, 0.0000620700000000, -0.0001625600000000 ] - [ 0.0002497700000000, 0.0000089100000000, -0.0003214900000000 ] - [ 0.0043786500000000, 0.0068479600000000, -0.0973465500000000 ] - [ -0.0002474600000000, 0.0001533800000000, -0.0007517000000000 ] - [ 0.0004037700000000, -0.0003195500000000, -0.0008512200000000 ] - [ 0.0003127200000000, 0.0004479600000000, -0.0006897100000000 ] - [ 0.0001288500000000, 0.0001821300000000, 0.0030349700000000 ] - [ 0.0009374600000000, 0.0001565100000000, 0.0012261400000000 ] - [ -0.0001692300000000, 0.0007083300000000, 0.0011958000000000 ] - [ -0.0002832900000000, -0.0006021200000000, 0.0010909000000000 ] - [ 0.0007647700000000, 0.0006208900000000, -0.0043017900000000 ] - [ -0.0002007600000000, 0.0000730100000000, -0.0007134200000000 ] - [ -0.0001459700000000, -0.0013359400000000, -0.0037352800000000 ] - [ -0.0017224600000000, 0.0007082600000000, -0.0034340100000000 ] - [ -0.0001055200000000, -0.0006481500000000, 0.0018923900000000 ] - [ -0.0002289700000000, 0.0000692100000000, 0.0006798000000000 ] - [ -0.0008770600000000, 0.0003630600000000, 0.0017826700000000 ] - [ 0.0003815700000000, 0.0004594900000000, 0.0017967800000000 ] - [ -0.0007505800000000, -0.0008109900000000, -0.0042930800000000 ] - [ 0.0002343500000000, 0.0012992100000000, -0.0037554900000000 ] - [ 0.0013596300000000, -0.0011279300000000, -0.0034218400000000 ] - [ 0.0000709500000000, -0.0001610200000000, -0.0007036700000000 ] - [ 0.0006383200000000, -0.0006957500000000, 0.0019021500000000 ] - [ -0.0005418800000000, -0.0004560700000000, 0.0017847900000000 ] - [ 0.0000763200000000, 0.0005517400000000, 0.0017896500000000 ] - [ 0.0001018800000000, -0.0001874300000000, 0.0006716500000000 ] - [ 0.0000365400000000, 0.0004401000000000, -0.0005192000000000 ] - [ 0.0000767500000000, -0.0008061700000000, -0.0006181600000000 ] - [ 0.0059872700000000, 0.0001523700000000, 0.0085565100000000 ] - [ -0.0012478300000000, -0.0001592000000000, -0.0004372100000000 ] - [ -0.0003745600000000, -0.0003230200000000, 0.0003252100000000 ] - [ -0.0001272700000000, 0.0003559500000000, 0.0003416400000000 ] - [ -0.0057566800000000, -0.0009128700000000, 0.0039243400000000 ] - [ 0.0049732300000000, -0.0001916300000000, 0.0022590400000000 ] - [ 0.0005180500000000, -0.0008161100000000, -0.0004258000000000 ] - [ -0.0007339300000000, 0.0000706900000000, -0.0005894500000000 ] - [ -0.0029096400000000, 0.0053578700000000, 0.0076397900000000 ] - [ 0.0004123700000000, 0.0006983500000000, -0.0005529700000000 ] - [ -0.0032321900000000, 0.0055294400000000, 0.0020891800000000 ] - [ 0.0003671000000000, 0.0003314500000000, 0.0003201500000000 ] - [ 0.0023538500000000, -0.0049473400000000, 0.0037887600000000 ] - [ -0.0001700100000000, -0.0001163000000000, 0.0003231700000000 ] - [ 0.0006640000000000, -0.0005842800000000, -0.0006005200000000 ] - [ -0.0029450400000000, -0.0052853800000000, 0.0076494000000000 ] - [ 0.0007763300000000, 0.0009751900000000, -0.0004370900000000 ] - [ -0.0004458600000000, 0.0000625200000000, -0.0005547200000000 ] - [ -0.0001418600000000, 0.0001424500000000, 0.0003184000000000 ] - [ 0.0029685600000000, 0.0042262300000000, 0.0037770300000000 ] - [ -0.0018556800000000, -0.0035301000000000, 0.0020933600000000 ] - [ 0.0004565000000000, -0.0000594900000000, 0.0003289500000000 ] - [ -0.0022280500000000, 0.0038201400000000, -0.0049155000000000 ] - [ 0.0004225400000000, 0.0001725000000000, -0.0000742900000000 ] - [ 0.0015217200000000, -0.0024920300000000, -0.0014788800000000 ] - [ -0.0004562900000000, -0.0002884500000000, -0.0000526300000000 ] - [ -0.0021588800000000, 0.0039415300000000, 0.0192126700000000 ] - [ -0.0003055400000000, -0.0005675600000000, 0.0004918700000000 ] - [ -0.0012163200000000, 0.0018847900000000, 0.0014672600000000 ] - [ 0.0002977300000000, 0.0000153700000000, 0.0003639000000000 ] - [ 0.0007166300000000, 0.0003093300000000, 0.0008042600000000 ] - [ -0.0009523700000000, -0.0019655600000000, 0.0020675200000000 ] - [ -0.0050743800000000, -0.0089576600000000, 0.0203097200000000 ] - [ -0.0001679600000000, 0.0005798100000000, 0.0006337800000000 ] - [ -0.0002704900000000, 0.0002198500000000, -0.0006232000000000 ] - [ 0.0012812300000000, 0.0022480800000000, -0.0017651900000000 ] - [ -0.0015031000000000, -0.0032517900000000, -0.0046636200000000 ] - [ 0.0002740300000000, -0.0001795200000000, -0.0006039100000000 ] - [ -0.0029199900000000, 0.0000956800000000, -0.0017743700000000 ] - [ 0.0038237900000000, -0.0003232200000000, -0.0045384800000000 ] - [ 0.0000433500000000, -0.0004596700000000, -0.0003263700000000 ] - [ -0.0000695800000000, 0.0004028100000000, -0.0003645000000000 ] - [ 0.0021915700000000, -0.0002980200000000, 0.0018782500000000 ] - [ 0.0059012800000000, 0.0000814400000000, 0.0188659100000000 ] - [ -0.0001916900000000, 0.0002961700000000, 0.0004507700000000 ] - [ -0.0005783500000000, -0.0005985200000000, 0.0007346400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006518000000000, -0.0007577700000000, -0.0007308000000000 ] - [ -0.0009676800000000, -0.0005718600000000, -0.0006420300000000 ] - [ 0.0004542500000000, 0.0009929700000000, -0.0005693300000000 ] - [ 0.0002119600000000, -0.0001532300000000, -0.0005807900000000 ] - [ -0.0001513000000000, 0.0001187200000000, 0.0004265300000000 ] - [ 0.0007854800000000, -0.0000655300000000, 0.0004160300000000 ] - [ 0.0000947200000000, -0.0006723800000000, 0.0004708900000000 ] - [ 0.0002391700000000, -0.0001945900000000, 0.0000645700000000 ] - [ -0.0002481500000000, -0.0000729500000000, -0.0005817400000000 ] - [ 0.0000494700000000, -0.0009924500000000, -0.0007455200000000 ] - [ 0.0009311100000000, 0.0008866500000000, -0.0004591900000000 ] - [ -0.0009700400000000, 0.0000586200000000, -0.0007208200000000 ] - [ -0.0002805600000000, -0.0001042900000000, 0.0000644500000000 ] - [ -0.0004217800000000, 0.0004310900000000, 0.0004235700000000 ] - [ -0.0006244000000000, -0.0005513300000000, 0.0004533100000000 ] - [ 0.0001361000000000, -0.0002890400000000, 0.0004259400000000 ] - [ 0.0000447800000000, 0.0002312000000000, -0.0005996300000000 ] - [ 0.0000529400000000, 0.0002871500000000, -0.0006063100000000 ] - [ -0.0003257300000000, -0.0011414200000000, -0.0172723100000000 ] - [ 0.0000167400000000, 0.0002469500000000, -0.0006058500000000 ] - [ 0.0000039100000000, 0.0003320200000000, 0.0001029400000000 ] - [ -0.0000013100000000, 0.0002160100000000, 0.0001348900000000 ] - [ 0.0000079900000000, 0.0001298900000000, 0.0025562900000000 ] - [ 0.0001702800000000, 0.0002840500000000, 0.0001383600000000 ] - [ 0.0081930000000000, -0.0011412400000000, -0.0037882000000000 ] - [ -0.0001950000000000, -0.0003206200000000, -0.0001938400000000 ] - [ -0.0000714600000000, -0.0001900000000000, -0.0001222700000000 ] - [ -0.0000325300000000, -0.0002346300000000, -0.0000923700000000 ] - [ 0.0000745400000000, -0.0002136100000000, 0.0015363100000000 ] - [ -0.0001207100000000, -0.0002226600000000, 0.0008852400000000 ] - [ -0.0000850300000000, -0.0003084300000000, 0.0006378400000000 ] - [ -0.0000499100000000, -0.0002942100000000, 0.0006211300000000 ] - [ 0.0000162200000000, -0.0003125400000000, -0.0002412100000000 ] - [ -0.0002023100000000, 0.0001801800000000, -0.0000844700000000 ] - [ -0.0045711400000000, 0.0070093600000000, -0.0016096800000000 ] - [ -0.0001552000000000, 0.0001734900000000, -0.0000996300000000 ] - [ -0.0001740000000000, 0.0001200400000000, 0.0009590600000000 ] - [ -0.0002114200000000, 0.0001585100000000, 0.0006230700000000 ] - [ -0.0002241500000000, 0.0002637900000000, 0.0014798200000000 ] - [ -0.0002105800000000, 0.0001312500000000, 0.0006321600000000 ] - [ -0.0010293800000000, -0.0026947600000000, -0.0077247100000000 ] - [ 0.0002388300000000, 0.0001111700000000, -0.0000798200000000 ] - [ 0.0002387100000000, 0.0001182000000000, -0.0001023400000000 ] - [ 0.0002831600000000, 0.0001055400000000, -0.0001804000000000 ] - [ 0.0001584900000000, -0.0000210200000000, 0.0015275600000000 ] - [ 0.0002880000000000, 0.0001068400000000, 0.0006350200000000 ] - [ 0.0002823600000000, 0.0001173500000000, 0.0006367900000000 ] - [ 0.0002629700000000, 0.0001732900000000, 0.0008038000000000 ] - [ -0.0040739500000000, -0.0065048700000000, 0.0984041500000000 ] - [ 0.0005439100000000, 0.0001197000000000, 0.0009046500000000 ] - [ -0.0001070400000000, 0.0005924900000000, 0.0010032400000000 ] - [ -0.0000188200000000, -0.0001720900000000, 0.0008415700000000 ] - [ 0.0001679000000000, 0.0000928800000000, -0.0028952900000000 ] - [ -0.0006435100000000, 0.0001154800000000, -0.0010877700000000 ] - [ 0.0004682800000000, -0.0004382600000000, -0.0010542200000000 ] - [ 0.0005813900000000, 0.0008751600000000, -0.0009482600000000 ] - [ -0.0011315400000000, -0.0005281400000000, 0.0044571400000000 ] - [ -0.0001679900000000, 0.0000505900000000, 0.0008748800000000 ] - [ -0.0002318000000000, 0.0014721600000000, 0.0038945300000000 ] - [ 0.0013739500000000, -0.0005841700000000, 0.0035975800000000 ] - [ -0.0002628700000000, 0.0007771100000000, -0.0017374300000000 ] - [ -0.0001366700000000, 0.0000537400000000, -0.0005280100000000 ] - [ 0.0005128300000000, -0.0002418900000000, -0.0016338100000000 ] - [ -0.0007537400000000, -0.0003407500000000, -0.0016333900000000 ] - [ 0.0008504600000000, 0.0004226300000000, 0.0044510100000000 ] - [ -0.0001744100000000, -0.0016920700000000, 0.0039129800000000 ] - [ -0.0012928300000000, 0.0007721100000000, 0.0035979500000000 ] - [ 0.0000093100000000, -0.0002153500000000, 0.0008694200000000 ] - [ -0.0005636200000000, 0.0003245000000000, -0.0017438100000000 ] - [ 0.0006303000000000, 0.0000789000000000, -0.0016292300000000 ] - [ -0.0000001700000000, -0.0009322300000000, -0.0016349100000000 ] - [ -0.0000200700000000, -0.0001896300000000, -0.0005243900000000 ] - [ -0.0003358200000000, -0.0007134400000000, 0.0003696900000000 ] - [ -0.0003746400000000, 0.0005385800000000, 0.0004733100000000 ] - [ -0.0063283400000000, -0.0004334000000000, -0.0087255300000000 ] - [ 0.0009570600000000, -0.0001166900000000, 0.0002891400000000 ] - [ 0.0000774800000000, 0.0000466800000000, -0.0004770000000000 ] - [ -0.0001695100000000, -0.0006240700000000, -0.0004907800000000 ] - [ 0.0053871500000000, 0.0006314500000000, -0.0040296500000000 ] - [ -0.0052803200000000, -0.0000807100000000, -0.0024067000000000 ] - [ -0.0006001800000000, 0.0011977900000000, 0.0002604500000000 ] - [ 0.0006590100000000, 0.0003081100000000, 0.0004349800000000 ] - [ 0.0028455900000000, -0.0050109500000000, -0.0078047100000000 ] - [ -0.0004942400000000, -0.0003246500000000, 0.0003970100000000 ] - [ 0.0031464500000000, -0.0051459100000000, -0.0022527900000000 ] - [ -0.0004427100000000, 0.0000468400000000, -0.0004862900000000 ] - [ -0.0024016100000000, 0.0052579000000000, -0.0039111400000000 ] - [ 0.0000851800000000, 0.0004891000000000, -0.0004818600000000 ] - [ -0.0002997800000000, 0.0004627900000000, 0.0004435900000000 ] - [ 0.0033473800000000, 0.0052098400000000, -0.0078292600000000 ] - [ -0.0004133900000000, -0.0011049100000000, 0.0002723500000000 ] - [ 0.0008131400000000, -0.0001853000000000, 0.0003949700000000 ] - [ 0.0005042900000000, -0.0002639800000000, -0.0004831900000000 ] - [ -0.0025651300000000, -0.0043000700000000, -0.0038982600000000 ] - [ 0.0022350800000000, 0.0034259000000000, -0.0022724300000000 ] - [ -0.0000854300000000, -0.0000663300000000, -0.0004882600000000 ] - [ 0.0022502800000000, -0.0038385700000000, 0.0051603700000000 ] - [ -0.0004270000000000, -0.0001700100000000, 0.0002728700000000 ] - [ -0.0015300400000000, 0.0024951600000000, 0.0016770000000000 ] - [ 0.0004518700000000, 0.0002911000000000, 0.0002527000000000 ] - [ 0.0019347000000000, -0.0035680600000000, -0.0186887900000000 ] - [ 0.0003012800000000, 0.0005756000000000, -0.0002957800000000 ] - [ 0.0012165800000000, -0.0018862100000000, -0.0012538100000000 ] - [ -0.0003044900000000, -0.0000057200000000, -0.0001651300000000 ] - [ -0.0007180900000000, -0.0002942600000000, -0.0010106000000000 ] - [ 0.0009642800000000, 0.0019483900000000, -0.0022568000000000 ] - [ 0.0049012100000000, 0.0086609800000000, -0.0203540300000000 ] - [ 0.0001824300000000, -0.0005863100000000, -0.0008353200000000 ] - [ 0.0002705700000000, -0.0002248100000000, 0.0004266900000000 ] - [ -0.0012856400000000, -0.0022594100000000, 0.0015707200000000 ] - [ 0.0015121800000000, 0.0032653800000000, 0.0044724800000000 ] - [ -0.0002736500000000, 0.0001779200000000, 0.0004059700000000 ] - [ 0.0029255000000000, -0.0000983400000000, 0.0017774200000000 ] - [ -0.0038461600000000, 0.0003382500000000, 0.0045653300000000 ] - [ -0.0000382800000000, 0.0004609400000000, 0.0003234400000000 ] - [ 0.0000734000000000, -0.0004079000000000, 0.0003660100000000 ] - [ -0.0021843800000000, 0.0002885800000000, -0.0018601300000000 ] - [ -0.0055182000000000, -0.0000832800000000, -0.0186403900000000 ] - [ 0.0001885100000000, -0.0003056600000000, -0.0004470700000000 ] - [ 0.0005639000000000, 0.0006099300000000, -0.0007416700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000002198717, 0.0000000000000000 ] forces: - [ 0.0086276000000000, -0.0009507200000000, -0.0103373300000000 ] - [ 0.0044227400000000, 0.0000186200000000, 0.0015428000000000 ] - [ 0.0000322700000000, -0.0007051100000000, -0.0002111800000000 ] - [ 0.0000514800000000, 0.0003445200000000, -0.0002027500000000 ] - [ 0.0008429400000000, -0.0003980000000000, 0.0035250900000000 ] - [ 0.0006187200000000, -0.0001116200000000, -0.0010194500000000 ] - [ 0.0001485100000000, -0.0005170600000000, -0.0003220400000000 ] - [ 0.0002038500000000, 0.0000966300000000, -0.0002759800000000 ] - [ 0.0007092600000000, -0.0006048300000000, -0.0004651800000000 ] - [ -0.0028117400000000, 0.0067043100000000, 0.0052502400000000 ] - [ 0.0003587700000000, 0.0018607700000000, -0.0010418100000000 ] - [ 0.0000400900000000, -0.0004916400000000, -0.0000504400000000 ] - [ 0.0002257200000000, -0.0004329700000000, 0.0001522400000000 ] - [ -0.0004534600000000, 0.0004653000000000, -0.0021213100000000 ] - [ -0.0005697800000000, 0.0001845600000000, 0.0000798300000000 ] - [ -0.0000580600000000, -0.0001618200000000, -0.0005056200000000 ] - [ 0.0009256600000000, -0.0017625900000000, -0.0011539000000000 ] - [ 0.0004101900000000, 0.0007428700000000, -0.0000009200000000 ] - [ -0.0036029300000000, -0.0062323100000000, 0.0044827900000000 ] - [ 0.0008972000000000, 0.0007293300000000, -0.0004253800000000 ] - [ -0.0001045600000000, -0.0001799700000000, 0.0002505700000000 ] - [ 0.0002382900000000, 0.0004038400000000, -0.0005075800000000 ] - [ -0.0004215800000000, -0.0002805700000000, -0.0020882200000000 ] - [ 0.0004256100000000, 0.0005585600000000, 0.0001004100000000 ] - [ -0.0008144300000000, 0.0003395400000000, -0.0024004900000000 ] - [ 0.0005716700000000, -0.0005437400000000, 0.0006031700000000 ] - [ 0.0001090000000000, -0.0004657800000000, -0.0000718500000000 ] - [ -0.0000718700000000, 0.0000027000000000, 0.0006552500000000 ] - [ -0.0036175600000000, 0.0057524600000000, 0.0066489900000000 ] - [ 0.0008432600000000, -0.0007247200000000, 0.0000558200000000 ] - [ 0.0002224600000000, -0.0006176900000000, 0.0004034900000000 ] - [ 0.0004804700000000, 0.0010435100000000, -0.0004491000000000 ] - [ -0.0013787100000000, -0.0001715000000000, -0.0020971100000000 ] - [ 0.0003415800000000, 0.0003834900000000, 0.0005337000000000 ] - [ -0.0001636800000000, -0.0001509600000000, 0.0006530300000000 ] - [ -0.0000610900000000, 0.0003736700000000, -0.0000665500000000 ] - [ -0.0045082700000000, -0.0055522300000000, 0.0061087700000000 ] - [ 0.0006145200000000, 0.0005875300000000, -0.0000007300000000 ] - [ 0.0003054100000000, -0.0011493700000000, -0.0004788700000000 ] - [ 0.0000588900000000, 0.0005291500000000, 0.0003981300000000 ] - [ 0.0001249600000000, -0.0000995000000000, 0.0051677900000000 ] - [ 0.0007891900000000, 0.0001480300000000, -0.0006175600000000 ] - [ 0.0002324800000000, -0.0003429500000000, 0.0001459100000000 ] - [ 0.0002583000000000, 0.0004635200000000, 0.0002195100000000 ] - [ 0.0064561800000000, -0.0003755300000000, -0.0121198500000000 ] - [ 0.0030705800000000, 0.0000918900000000, 0.0016024800000000 ] - [ 0.0001414900000000, -0.0004759500000000, 0.0002213400000000 ] - [ 0.0001497300000000, 0.0006241400000000, 0.0002738200000000 ] - [ 0.0029611100000000, 0.0016640800000000, -0.0022039900000000 ] - [ -0.0012150900000000, -0.0001355600000000, 0.0004507900000000 ] - [ 0.0003068300000000, 0.0016032500000000, 0.0015776500000000 ] - [ -0.0004827800000000, -0.0008106500000000, -0.0004342700000000 ] - [ 0.0173237600000000, 0.0049301300000000, -0.0021448300000000 ] - [ -0.0054301500000000, -0.0009393100000000, -0.0002571800000000 ] - [ 0.0021475100000000, 0.0055966600000000, -0.0011712600000000 ] - [ -0.0031462300000000, -0.0039665400000000, 0.0003303600000000 ] - [ 0.0027631500000000, -0.0014719000000000, -0.0021646500000000 ] - [ -0.0015935900000000, 0.0003305700000000, 0.0005112400000000 ] - [ -0.0007814300000000, 0.0010125700000000, -0.0003134300000000 ] - [ -0.0000448400000000, -0.0013559000000000, 0.0014467000000000 ] - [ 0.0166442100000000, -0.0042973300000000, -0.0023098300000000 ] - [ -0.0056425700000000, 0.0010237500000000, -0.0001045200000000 ] - [ -0.0035659100000000, 0.0043604900000000, 0.0006868300000000 ] - [ 0.0018445100000000, -0.0054895300000000, -0.0009817700000000 ] - [ 0.0002813400000000, -0.0003036500000000, 0.0044821200000000 ] - [ -0.0022726600000000, -0.0001440900000000, -0.0029068700000000 ] - [ 0.0000881100000000, 0.0001441700000000, 0.0000341100000000 ] - [ 0.0001326000000000, -0.0004952300000000, -0.0000178900000000 ] - [ 0.0080649700000000, 0.0003245900000000, 0.0038690700000000 ] - [ -0.0074810500000000, -0.0002521700000000, 0.0022979800000000 ] - [ 0.0000659100000000, 0.0001303000000000, -0.0001076400000000 ] - [ 0.0002310200000000, -0.0004808400000000, -0.0003034500000000 ] - [ -0.0035075100000000, 0.0041831400000000, 0.0006639300000000 ] - [ 0.0019643500000000, -0.0064587300000000, -0.0009931200000000 ] - [ 0.0186210500000000, 0.0010854000000000, -0.0048972800000000 ] - [ -0.0056347400000000, 0.0008596700000000, -0.0002090100000000 ] - [ -0.0007050300000000, 0.0007735100000000, -0.0003089700000000 ] - [ -0.0001031500000000, -0.0014775000000000, 0.0012571600000000 ] - [ 0.0025014100000000, -0.0014256000000000, -0.0015493100000000 ] - [ -0.0014103700000000, 0.0000901600000000, 0.0002497800000000 ] - [ 0.0193657800000000, -0.0001372000000000, -0.0050341800000000 ] - [ -0.0057701500000000, -0.0009190200000000, -0.0001198600000000 ] - [ 0.0021913200000000, 0.0063092700000000, -0.0012720700000000 ] - [ -0.0032131600000000, -0.0039571600000000, 0.0005520600000000 ] - [ 0.0025349900000000, 0.0015250700000000, -0.0021215200000000 ] - [ -0.0012990400000000, -0.0000794700000000, 0.0003019000000000 ] - [ 0.0000304900000000, 0.0015353300000000, 0.0012721100000000 ] - [ -0.0005630700000000, -0.0007394400000000, -0.0003365400000000 ] - [ -0.0083702500000000, -0.0000435900000000, 0.0021105400000000 ] - [ 0.0221410200000000, 0.0010078500000000, 0.0106453700000000 ] - [ 0.0003434300000000, -0.0004908800000000, -0.0006691400000000 ] - [ 0.0003078400000000, 0.0003769700000000, -0.0004683500000000 ] - [ -0.0020968600000000, -0.0000173500000000, -0.0026553800000000 ] - [ 0.0005329900000000, -0.0000848800000000, 0.0035391300000000 ] - [ 0.0003029100000000, -0.0003355600000000, -0.0000985100000000 ] - [ 0.0002944600000000, 0.0002473700000000, -0.0000259800000000 ] - [ -0.2032737200000000, -0.0000366200000000, 0.0000247800000000 ] - [ 0.0100227300000000, 0.0000300600000000, 0.0000166600000000 ] - [ 0.0005998900000000, -0.0054753500000000, 0.0002348300000000 ] - [ 0.0005452100000000, 0.0054430100000000, 0.0000524900000000 ] - [ -0.0057160800000000, -0.0000024900000000, 0.0001093900000000 ] - [ 0.0035856400000000, 0.0000503600000000, 0.0006400900000000 ] - [ 0.0003116700000000, -0.0019452900000000, -0.0001999400000000 ] - [ 0.0002252500000000, 0.0019041200000000, -0.0001367900000000 ] - [ 0.0011406400000000, -0.0018114300000000, -0.0005175900000000 ] - [ 0.0009083700000000, 0.0019405300000000, 0.0005978900000000 ] - [ -0.0022481000000000, -0.0001241100000000, -0.0003875200000000 ] - [ 0.0012492800000000, -0.0000101700000000, -0.0000994600000000 ] - [ 0.0335865400000000, -0.0270188600000000, 0.0009993500000000 ] - [ 0.0342536900000000, 0.0271814800000000, -0.0062341800000000 ] - [ -0.0130059200000000, 0.0002822000000000, 0.0048760500000000 ] - [ 0.0036799400000000, -0.0000161400000000, -0.0001010000000000 ] - [ 0.0337498500000000, 0.0266913900000000, -0.0012534100000000 ] - [ 0.0341765600000000, -0.0280466900000000, -0.0040869400000000 ] - [ 0.0038049200000000, -0.0000716100000000, -0.0000028700000000 ] - [ -0.0134277200000000, -0.0006850000000000, 0.0053239000000000 ] - [ 0.0010101100000000, 0.0018632300000000, -0.0000597200000000 ] - [ 0.0008890100000000, -0.0019140100000000, 0.0003376400000000 ] - [ 0.0013039700000000, -0.0000548700000000, 0.0000034000000000 ] - [ -0.0023405900000000, 0.0000712000000000, -0.0002790000000000 ]- atom: 97 displacement: [ -0.0100000000000000, -0.0000000002198717, 0.0000000000000000 ] forces: - [ -0.0082421000000000, 0.0006227100000000, 0.0100224100000000 ] - [ -0.0039631000000000, -0.0003609900000000, -0.0019546200000000 ] - [ 0.0004043200000000, 0.0003641700000000, -0.0002533800000000 ] - [ 0.0003831900000000, -0.0006886500000000, -0.0002530700000000 ] - [ -0.0004272100000000, 0.0000506700000000, -0.0040055500000000 ] - [ -0.0001821900000000, -0.0002302600000000, 0.0005525800000000 ] - [ 0.0002903400000000, 0.0001785800000000, -0.0001313600000000 ] - [ 0.0002299400000000, -0.0004422000000000, -0.0001750500000000 ] - [ -0.0012162700000000, 0.0004297900000000, 0.0000098300000000 ] - [ 0.0022632300000000, -0.0068671700000000, -0.0056947000000000 ] - [ -0.0008513900000000, -0.0020349300000000, 0.0005838800000000 ] - [ -0.0005486000000000, 0.0003090400000000, -0.0004125300000000 ] - [ -0.0007306400000000, 0.0002492000000000, -0.0006132600000000 ] - [ -0.0000598200000000, -0.0006421500000000, 0.0016733500000000 ] - [ 0.0000649100000000, -0.0003605200000000, -0.0005422800000000 ] - [ -0.0004535300000000, -0.0000197300000000, 0.0000445200000000 ] - [ -0.0008303900000000, 0.0023192400000000, 0.0007098700000000 ] - [ -0.0003377400000000, -0.0001932300000000, -0.0004380500000000 ] - [ 0.0036151000000000, 0.0067742900000000, -0.0049303600000000 ] - [ -0.0008203900000000, -0.0001828400000000, -0.0000157600000000 ] - [ 0.0001808100000000, 0.0007310200000000, -0.0006994200000000 ] - [ -0.0001614900000000, 0.0001452300000000, 0.0000598200000000 ] - [ 0.0004891100000000, 0.0008282600000000, 0.0016490400000000 ] - [ -0.0003485500000000, -0.0000041000000000, -0.0005508300000000 ] - [ 0.0007505800000000, -0.0009001900000000, 0.0028276400000000 ] - [ -0.0006533200000000, -0.0000115500000000, -0.0001540700000000 ] - [ -0.0001766200000000, -0.0000940600000000, 0.0005291700000000 ] - [ 0.0000003700000000, -0.0005605800000000, -0.0002011400000000 ] - [ 0.0035972400000000, -0.0062946100000000, -0.0061873900000000 ] - [ -0.0009182400000000, 0.0001676000000000, 0.0003821100000000 ] - [ -0.0002962200000000, 0.0000650100000000, 0.0000495300000000 ] - [ -0.0005721000000000, -0.0015973700000000, 0.0009001700000000 ] - [ 0.0009499800000000, 0.0005187600000000, 0.0025262400000000 ] - [ -0.0007738700000000, -0.0000412700000000, -0.0000823100000000 ] - [ -0.0002766400000000, 0.0004964300000000, -0.0001877700000000 ] - [ -0.0003662500000000, -0.0000310900000000, 0.0005210300000000 ] - [ 0.0041333000000000, 0.0058816700000000, -0.0056181200000000 ] - [ -0.0010536800000000, -0.0002368100000000, 0.0004534700000000 ] - [ -0.0007518500000000, 0.0014916500000000, 0.0009284700000000 ] - [ -0.0004981600000000, -0.0001864900000000, 0.0000575500000000 ] - [ 0.0003958600000000, 0.0002835600000000, -0.0046809000000000 ] - [ -0.0002800500000000, 0.0000336500000000, 0.0010843300000000 ] - [ 0.0002787000000000, 0.0005182200000000, 0.0003200800000000 ] - [ 0.0002483100000000, -0.0002807600000000, 0.0002418100000000 ] - [ -0.0059515800000000, 0.0005530700000000, 0.0124472000000000 ] - [ -0.0025590300000000, 0.0000921500000000, -0.0011546700000000 ] - [ 0.0003717600000000, 0.0006536300000000, 0.0002369100000000 ] - [ 0.0003649400000000, -0.0004358800000000, 0.0001848100000000 ] - [ -0.0026606600000000, -0.0013704500000000, 0.0022742900000000 ] - [ 0.0015029100000000, 0.0004261300000000, -0.0004031000000000 ] - [ -0.0000267800000000, -0.0013173800000000, -0.0014874400000000 ] - [ 0.0007738500000000, 0.0010770400000000, 0.0004868100000000 ] - [ -0.0168170300000000, -0.0050257700000000, 0.0019503100000000 ] - [ 0.0057179400000000, 0.0012409400000000, 0.0003320500000000 ] - [ -0.0018840000000000, -0.0053286200000000, 0.0012512100000000 ] - [ 0.0034162700000000, 0.0042083200000000, -0.0002578300000000 ] - [ -0.0031307900000000, 0.0015725500000000, 0.0022361000000000 ] - [ 0.0012073200000000, -0.0002324200000000, -0.0004592100000000 ] - [ 0.0004310200000000, -0.0008972200000000, 0.0004097300000000 ] - [ -0.0003493600000000, 0.0014611000000000, -0.0013551600000000 ] - [ -0.0168061300000000, 0.0047652600000000, 0.0021563100000000 ] - [ 0.0052808900000000, -0.0009349200000000, 0.0001954300000000 ] - [ 0.0031760200000000, -0.0042192800000000, -0.0006023900000000 ] - [ -0.0022326200000000, 0.0056201200000000, 0.0010649900000000 ] - [ -0.0002034100000000, -0.0000617700000000, -0.0044074000000000 ] - [ 0.0023793700000000, -0.0002219700000000, 0.0029568300000000 ] - [ -0.0000020500000000, -0.0005243000000000, 0.0000786700000000 ] - [ -0.0000393900000000, 0.0001380500000000, 0.0001043700000000 ] - [ -0.0092626100000000, -0.0007184700000000, -0.0047153400000000 ] - [ 0.0075461700000000, -0.0001256000000000, -0.0021813800000000 ] - [ 0.0000350100000000, -0.0005223200000000, 0.0001881000000000 ] - [ -0.0001372200000000, 0.0001366100000000, 0.0003782200000000 ] - [ 0.0032251600000000, -0.0044947800000000, -0.0007536000000000 ] - [ -0.0022155500000000, 0.0061439200000000, 0.0009114600000000 ] - [ -0.0190987900000000, -0.0018963200000000, 0.0050917400000000 ] - [ 0.0053308800000000, -0.0011163400000000, 0.0001342700000000 ] - [ 0.0004116000000000, -0.0010579900000000, 0.0002314500000000 ] - [ -0.0001756200000000, 0.0011952500000000, -0.0013283000000000 ] - [ -0.0027940000000000, 0.0011396300000000, 0.0014901900000000 ] - [ 0.0011274600000000, -0.0003625600000000, -0.0003004500000000 ] - [ -0.0197016800000000, 0.0010600800000000, 0.0052555000000000 ] - [ 0.0056575300000000, 0.0012740000000000, 0.0000675800000000 ] - [ -0.0022487000000000, -0.0058987600000000, 0.0011496500000000 ] - [ 0.0031327900000000, 0.0043559800000000, -0.0006289500000000 ] - [ -0.0026268200000000, -0.0011513800000000, 0.0020164700000000 ] - [ 0.0012060000000000, 0.0004532200000000, -0.0003670400000000 ] - [ -0.0001140000000000, -0.0011664100000000, -0.0013457800000000 ] - [ 0.0004664100000000, 0.0011108700000000, 0.0002508800000000 ] - [ 0.0088030600000000, -0.0000687300000000, -0.0022098900000000 ] - [ -0.0198930800000000, -0.0010511900000000, -0.0096401900000000 ] - [ 0.0000056300000000, 0.0003368900000000, 0.0005613400000000 ] - [ 0.0000511600000000, -0.0004518300000000, 0.0003773000000000 ] - [ 0.0024457800000000, -0.0000926700000000, 0.0025629500000000 ] - [ -0.0001563200000000, -0.0000216300000000, -0.0036242200000000 ] - [ 0.0000638800000000, 0.0002252800000000, 0.0000180800000000 ] - [ 0.0000840200000000, -0.0003552100000000, -0.0000477000000000 ] - [ 0.2026658700000000, -0.0000369200000000, 0.0000456800000000 ] - [ -0.0100258600000000, -0.0000348900000000, 0.0001817300000000 ] - [ -0.0006061000000000, 0.0054702300000000, -0.0000316200000000 ] - [ -0.0005411100000000, -0.0054382200000000, 0.0001511500000000 ] - [ 0.0057132300000000, 0.0000028200000000, 0.0001060300000000 ] - [ -0.0035877600000000, -0.0000453100000000, -0.0004314500000000 ] - [ -0.0003121800000000, 0.0019332200000000, 0.0003960200000000 ] - [ -0.0002263200000000, -0.0018830900000000, 0.0003355200000000 ] - [ -0.0011168200000000, 0.0018295500000000, 0.0003171200000000 ] - [ -0.0009090000000000, -0.0019503300000000, -0.0008070200000000 ] - [ 0.0022405000000000, 0.0001260400000000, 0.0001843500000000 ] - [ -0.0012428500000000, -0.0000076300000000, -0.0001005800000000 ] - [ -0.0339258500000000, 0.0273598700000000, -0.0012428300000000 ] - [ -0.0339121300000000, -0.0268118600000000, 0.0059492500000000 ] - [ 0.0130061300000000, -0.0000961900000000, -0.0050608200000000 ] - [ -0.0036799600000000, -0.0000174500000000, -0.0001001400000000 ] - [ -0.0340608900000000, -0.0270196100000000, 0.0012502700000000 ] - [ -0.0338381500000000, 0.0276681200000000, 0.0040444200000000 ] - [ -0.0037930300000000, 0.0001109700000000, -0.0000022700000000 ] - [ 0.0134229900000000, 0.0004922700000000, -0.0053104900000000 ] - [ -0.0009969800000000, -0.0018736600000000, 0.0000685700000000 ] - [ -0.0008991600000000, 0.0019115800000000, -0.0003408300000000 ] - [ -0.0013026200000000, 0.0000706100000000, 0.0000033800000000 ] - [ 0.0023155500000000, -0.0000752300000000, 0.0002684300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0096430900000000, 0.0005255000000000, 0.0060174000000000 ] - [ 0.0023006300000000, -0.0000993900000000, 0.0000505200000000 ] - [ 0.0002764100000000, -0.0004234400000000, -0.0002922600000000 ] - [ 0.0001765200000000, -0.0000709100000000, -0.0002994100000000 ] - [ 0.0010323800000000, -0.0002746300000000, 0.0023364900000000 ] - [ -0.0003863000000000, -0.0001595900000000, 0.0002295900000000 ] - [ 0.0002441100000000, 0.0000401100000000, -0.0000952100000000 ] - [ 0.0002602000000000, -0.0003108500000000, -0.0001268000000000 ] - [ -0.0005049200000000, -0.0000276600000000, -0.0002922600000000 ] - [ 0.0052766400000000, 0.0080884000000000, 0.0060174000000000 ] - [ -0.0012363800000000, -0.0019427100000000, 0.0000505200000000 ] - [ -0.0001496700000000, -0.0001174200000000, -0.0002994100000000 ] - [ -0.0000873200000000, -0.0002314600000000, -0.0000952100000000 ] - [ -0.0007540300000000, -0.0007567500000000, 0.0023364900000000 ] - [ 0.0000549500000000, 0.0004143400000000, 0.0002295900000000 ] - [ -0.0003993000000000, -0.0000699100000000, -0.0001268000000000 ] - [ -0.0010642400000000, 0.0020420900000000, 0.0000505200000000 ] - [ 0.0002285100000000, 0.0004511000000000, -0.0002922600000000 ] - [ 0.0043664400000000, -0.0086139100000000, 0.0060174000000000 ] - [ -0.0000268500000000, 0.0001883300000000, -0.0002994100000000 ] - [ 0.0003313600000000, -0.0002547600000000, 0.0002295900000000 ] - [ -0.0001567900000000, 0.0001913500000000, -0.0000952100000000 ] - [ -0.0002783500000000, 0.0010313900000000, 0.0023364900000000 ] - [ 0.0001391000000000, 0.0003807600000000, -0.0001268000000000 ] - [ -0.0017236900000000, -0.0029556000000000, 0.0051734800000000 ] - [ 0.0001562900000000, -0.0004512700000000, 0.0001995600000000 ] - [ -0.0002522300000000, -0.0002358300000000, 0.0001801100000000 ] - [ 0.0001996100000000, 0.0001130800000000, 0.0002907700000000 ] - [ 0.0065427400000000, 0.0099178600000000, 0.0121220200000000 ] - [ -0.0001545300000000, -0.0001510800000000, 0.0003724500000000 ] - [ 0.0000720200000000, -0.0002312500000000, 0.0003633300000000 ] - [ -0.0006720500000000, -0.0013153600000000, 0.0008099000000000 ] - [ -0.0016977800000000, 0.0029705600000000, 0.0051734800000000 ] - [ -0.0000781200000000, 0.0003363500000000, 0.0001801100000000 ] - [ -0.0000018700000000, -0.0002294100000000, 0.0002907700000000 ] - [ -0.0004689600000000, 0.0000902900000000, 0.0001995600000000 ] - [ 0.0053177500000000, -0.0106251100000000, 0.0121220200000000 ] - [ -0.0002362800000000, 0.0000532600000000, 0.0003633300000000 ] - [ -0.0008031100000000, 0.0012396900000000, 0.0008099000000000 ] - [ -0.0000535800000000, 0.0002093700000000, 0.0003724500000000 ] - [ 0.0034214700000000, -0.0000149600000000, 0.0051734800000000 ] - [ -0.0001977400000000, 0.0001163300000000, 0.0002907700000000 ] - [ 0.0003126700000000, 0.0003609900000000, 0.0001995600000000 ] - [ 0.0003303500000000, -0.0001005300000000, 0.0001801100000000 ] - [ -0.0118604900000000, 0.0007072400000000, 0.0121220200000000 ] - [ 0.0014751600000000, 0.0000756700000000, 0.0008099000000000 ] - [ 0.0002081000000000, -0.0000582800000000, 0.0003724500000000 ] - [ 0.0001642600000000, 0.0001780000000000, 0.0003633300000000 ] - [ -0.0006801500000000, 0.0014793800000000, -0.0049748300000000 ] - [ 0.0002965500000000, 0.0002417300000000, -0.0000839400000000 ] - [ 0.0006916300000000, -0.0008285400000000, -0.0014908600000000 ] - [ -0.0000109400000000, 0.0000624000000000, -0.0000663400000000 ] - [ 0.0005455600000000, -0.0015889700000000, 0.0188601700000000 ] - [ 0.0000272700000000, -0.0001151900000000, 0.0004681900000000 ] - [ -0.0007659400000000, 0.0017912400000000, 0.0014320800000000 ] - [ 0.0003553000000000, 0.0000677300000000, 0.0003443600000000 ] - [ -0.0009411100000000, -0.0013287200000000, -0.0049748300000000 ] - [ -0.0000485700000000, -0.0000406700000000, -0.0000663400000000 ] - [ -0.0003576200000000, 0.0001359600000000, -0.0000839400000000 ] - [ 0.0003717300000000, 0.0010132400000000, -0.0014908600000000 ] - [ 0.0011033100000000, 0.0012669500000000, 0.0188601700000000 ] - [ -0.0002363100000000, 0.0002738400000000, 0.0003443600000000 ] - [ 0.0000861200000000, 0.0000812100000000, 0.0004681900000000 ] - [ -0.0011682900000000, -0.0015589500000000, 0.0014320800000000 ] - [ 0.0016212600000000, -0.0001506600000000, -0.0049748300000000 ] - [ -0.0010633600000000, -0.0001847000000000, -0.0014908600000000 ] - [ 0.0000595100000000, -0.0000217300000000, -0.0000663400000000 ] - [ 0.0000610600000000, -0.0003776900000000, -0.0000839400000000 ] - [ -0.0016488700000000, 0.0003220200000000, 0.0188601700000000 ] - [ 0.0019342300000000, -0.0002323000000000, 0.0014320800000000 ] - [ -0.0001189900000000, -0.0003415600000000, 0.0003443600000000 ] - [ -0.0001133900000000, 0.0000339800000000, 0.0004681900000000 ] - [ -0.0000408400000000, 0.0000662300000000, 0.0008260700000000 ] - [ -0.0009845800000000, -0.0016575300000000, 0.0020919000000000 ] - [ -0.0014233600000000, -0.0034602500000000, 0.0203436800000000 ] - [ 0.0000655900000000, 0.0000429900000000, 0.0006565000000000 ] - [ -0.0001733600000000, -0.0001513200000000, -0.0006113500000000 ] - [ 0.0001860900000000, 0.0003946400000000, -0.0017499900000000 ] - [ -0.0004641500000000, -0.0007439400000000, -0.0046423500000000 ] - [ -0.0001734500000000, -0.0001718000000000, -0.0005944600000000 ] - [ -0.0022849900000000, 0.0029627900000000, 0.0203436800000000 ] - [ 0.0000777800000000, 0.0000022500000000, 0.0008260700000000 ] - [ -0.0009431700000000, 0.0016814400000000, 0.0020919000000000 ] - [ 0.0000044300000000, -0.0000783000000000, 0.0006565000000000 ] - [ -0.0004121900000000, 0.0007739400000000, -0.0046423500000000 ] - [ -0.0000443600000000, 0.0002258000000000, -0.0006113500000000 ] - [ 0.0002487200000000, -0.0003584800000000, -0.0017499900000000 ] - [ -0.0000620600000000, 0.0002361200000000, -0.0005944600000000 ] - [ 0.0019277500000000, -0.0000239100000000, 0.0020919000000000 ] - [ 0.0037083500000000, 0.0004974600000000, 0.0203436800000000 ] - [ -0.0000369400000000, -0.0000684900000000, 0.0008260700000000 ] - [ -0.0000700300000000, 0.0000353100000000, 0.0006565000000000 ] - [ -0.0004348200000000, -0.0000361600000000, -0.0017499900000000 ] - [ 0.0008763400000000, -0.0000300000000000, -0.0046423500000000 ] - [ 0.0002177300000000, -0.0000744800000000, -0.0006113500000000 ] - [ 0.0002355100000000, -0.0000643100000000, -0.0005944600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1276550300000000 ] - [ -0.0000837800000000, -0.0001057400000000, -0.0007271400000000 ] - [ 0.0001334600000000, -0.0000196800000000, -0.0007271400000000 ] - [ -0.0000496800000000, 0.0001254200000000, -0.0007271400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050771700000000 ] - [ 0.0005335300000000, 0.0000358800000000, 0.0008642500000000 ] - [ -0.0002978400000000, 0.0004441100000000, 0.0008642500000000 ] - [ -0.0002356900000000, -0.0004799900000000, 0.0008642500000000 ] - [ -0.0004297400000000, 0.0005813600000000, 0.0024655900000000 ] - [ 0.0007183400000000, 0.0000814900000000, 0.0024655900000000 ] - [ -0.0002886000000000, -0.0006628400000000, 0.0024655900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001565200000000 ] - [ 0.0011818600000000, -0.0064085100000000, -0.0110678300000000 ] - [ -0.0061408600000000, 0.0021807300000000, -0.0110678300000000 ] - [ 0.0049590000000000, 0.0042277800000000, -0.0110678300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001548400000000 ] - [ -0.0001352800000000, 0.0056703400000000, -0.0114305900000000 ] - [ -0.0048430100000000, -0.0029523300000000, -0.0114305900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001555300000000 ] - [ 0.0049783000000000, -0.0027180100000000, -0.0114305900000000 ] - [ -0.0001993500000000, -0.0005123900000000, 0.0025647000000000 ] - [ 0.0005434200000000, 0.0000835500000000, 0.0025647000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003025200000000 ] - [ -0.0003440700000000, 0.0004288400000000, 0.0025647000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0099628700000000, -0.0008619500000000, -0.0064797000000000 ] - [ -0.0018726400000000, -0.0002469800000000, -0.0005535700000000 ] - [ 0.0001555800000000, 0.0000774400000000, -0.0001952000000000 ] - [ 0.0002564500000000, -0.0002778900000000, -0.0001874900000000 ] - [ -0.0006065400000000, -0.0000718500000000, -0.0028173700000000 ] - [ 0.0008251100000000, -0.0001882200000000, -0.0007066800000000 ] - [ 0.0001870400000000, -0.0003889200000000, -0.0003794800000000 ] - [ 0.0001726000000000, -0.0000366300000000, -0.0003482700000000 ] - [ -0.0000107300000000, -0.0001734600000000, -0.0001952000000000 ] - [ -0.0057279100000000, -0.0081971200000000, -0.0064797000000000 ] - [ 0.0007224300000000, 0.0017452400000000, -0.0005535700000000 ] - [ -0.0003688900000000, -0.0000831400000000, -0.0001874900000000 ] - [ -0.0004303400000000, 0.0000324800000000, -0.0003794800000000 ] - [ 0.0002410500000000, 0.0005612100000000, -0.0028173700000000 ] - [ -0.0005755600000000, -0.0006204600000000, -0.0007066800000000 ] - [ -0.0001180200000000, -0.0001311600000000, -0.0003482700000000 ] - [ 0.0011502100000000, -0.0014982700000000, -0.0005535700000000 ] - [ -0.0001448500000000, 0.0000960200000000, -0.0001952000000000 ] - [ -0.0042349600000000, 0.0090590700000000, -0.0064797000000000 ] - [ 0.0001124400000000, 0.0003610400000000, -0.0001874900000000 ] - [ -0.0002495600000000, 0.0008086800000000, -0.0007066800000000 ] - [ 0.0002432900000000, 0.0003564400000000, -0.0003794800000000 ] - [ 0.0003655000000000, -0.0004893600000000, -0.0028173700000000 ] - [ -0.0000545700000000, 0.0001677900000000, -0.0003482700000000 ] - [ 0.0016024300000000, 0.0023496200000000, -0.0046429200000000 ] - [ -0.0002419900000000, -0.0000978600000000, 0.0002775900000000 ] - [ 0.0001670400000000, -0.0003105800000000, 0.0002989100000000 ] - [ -0.0002828400000000, -0.0006588400000000, 0.0001824700000000 ] - [ -0.0067316300000000, -0.0106237600000000, -0.0117639500000000 ] - [ 0.0000696500000000, -0.0003977100000000, 0.0001161500000000 ] - [ -0.0001574700000000, -0.0003178100000000, 0.0001210700000000 ] - [ 0.0005873100000000, 0.0007719400000000, -0.0003122300000000 ] - [ 0.0012336100000000, -0.0025625600000000, -0.0046429200000000 ] - [ -0.0003524900000000, 0.0000106200000000, 0.0002989100000000 ] - [ -0.0004291500000000, 0.0005743700000000, 0.0001824700000000 ] - [ 0.0000362400000000, 0.0002585000000000, 0.0002775900000000 ] - [ -0.0058346300000000, 0.0111416400000000, -0.0117639500000000 ] - [ -0.0001965000000000, 0.0002952800000000, 0.0001210700000000 ] - [ 0.0003748600000000, -0.0008945900000000, -0.0003122300000000 ] - [ -0.0003792500000000, 0.0001385300000000, 0.0001161500000000 ] - [ -0.0028360400000000, 0.0002129400000000, -0.0046429200000000 ] - [ 0.0007120000000000, 0.0000844700000000, 0.0001824700000000 ] - [ 0.0002057400000000, -0.0001606400000000, 0.0002775900000000 ] - [ 0.0001854400000000, 0.0002999500000000, 0.0002989100000000 ] - [ 0.0125662600000000, -0.0005178800000000, -0.0117639500000000 ] - [ -0.0009621700000000, 0.0001226500000000, -0.0003122300000000 ] - [ 0.0003096000000000, 0.0002591800000000, 0.0001161500000000 ] - [ 0.0003539700000000, 0.0000225300000000, 0.0001210700000000 ] - [ 0.0009559500000000, -0.0011947400000000, 0.0051115400000000 ] - [ 0.0000015400000000, 0.0000155900000000, 0.0002690800000000 ] - [ -0.0003913300000000, 0.0010728000000000, 0.0016791800000000 ] - [ 0.0002963200000000, 0.0001886900000000, 0.0002536000000000 ] - [ 0.0000161000000000, 0.0013913900000000, -0.0190300400000000 ] - [ 0.0002554800000000, 0.0003674200000000, -0.0003038000000000 ] - [ 0.0010556800000000, -0.0015303400000000, -0.0012817800000000 ] - [ -0.0000574500000000, 0.0001927400000000, -0.0001762500000000 ] - [ 0.0005567100000000, 0.0014252500000000, 0.0051115400000000 ] - [ -0.0003115700000000, 0.0001622700000000, 0.0002536000000000 ] - [ -0.0000142700000000, -0.0000064600000000, 0.0002690800000000 ] - [ -0.0007334100000000, -0.0008753100000000, 0.0016791800000000 ] - [ -0.0012130300000000, -0.0006817500000000, -0.0190300400000000 ] - [ -0.0001381900000000, -0.0001461200000000, -0.0001762500000000 ] - [ -0.0004459300000000, 0.0000375500000000, -0.0003038000000000 ] - [ 0.0007974800000000, 0.0016794100000000, -0.0012817800000000 ] - [ -0.0015126500000000, -0.0002305000000000, 0.0051115400000000 ] - [ 0.0011247400000000, -0.0001975000000000, 0.0016791800000000 ] - [ 0.0000152500000000, -0.0003509700000000, 0.0002536000000000 ] - [ 0.0000127300000000, -0.0000091300000000, 0.0002690800000000 ] - [ 0.0011969300000000, -0.0007096400000000, -0.0190300400000000 ] - [ -0.0018531500000000, -0.0001490700000000, -0.0012817800000000 ] - [ 0.0001956400000000, -0.0000466200000000, -0.0001762500000000 ] - [ 0.0001904500000000, -0.0004049600000000, -0.0003038000000000 ] - [ -0.0002582800000000, -0.0003149100000000, -0.0009958300000000 ] - [ 0.0006968300000000, 0.0014125200000000, -0.0022452100000000 ] - [ 0.0008990900000000, 0.0027855500000000, -0.0203333700000000 ] - [ -0.0003487300000000, -0.0003013400000000, -0.0008231700000000 ] - [ -0.0001129000000000, -0.0001089800000000, 0.0004264500000000 ] - [ -0.0004851800000000, -0.0006587000000000, 0.0015713600000000 ] - [ 0.0001814000000000, 0.0005028600000000, 0.0044824500000000 ] - [ -0.0001244500000000, -0.0000808700000000, 0.0004102800000000 ] - [ 0.0019628100000000, -0.0021714100000000, -0.0203333700000000 ] - [ -0.0001435800000000, 0.0003811300000000, -0.0009958300000000 ] - [ 0.0008748700000000, -0.0013097300000000, -0.0022452100000000 ] - [ -0.0000866100000000, 0.0004526800000000, -0.0008231700000000 ] - [ 0.0003447900000000, -0.0004085300000000, 0.0044824500000000 ] - [ -0.0000379300000000, 0.0001522600000000, 0.0004264500000000 ] - [ -0.0003278600000000, 0.0007495300000000, 0.0015713600000000 ] - [ -0.0000078100000000, 0.0001482100000000, 0.0004102800000000 ] - [ -0.0015717000000000, -0.0001027900000000, -0.0022452100000000 ] - [ -0.0028619000000000, -0.0006141400000000, -0.0203333700000000 ] - [ 0.0004018600000000, -0.0000662200000000, -0.0009958300000000 ] - [ 0.0004353400000000, -0.0001513400000000, -0.0008231700000000 ] - [ 0.0008130400000000, -0.0000908300000000, 0.0015713600000000 ] - [ -0.0005261900000000, -0.0000943300000000, 0.0044824500000000 ] - [ 0.0001508300000000, -0.0000432900000000, 0.0004264500000000 ] - [ 0.0001322600000000, -0.0000673400000000, 0.0004102800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1283849600000000 ] - [ 0.0000829800000000, 0.0001119100000000, 0.0009297400000000 ] - [ -0.0001384000000000, 0.0000159100000000, 0.0009297400000000 ] - [ 0.0000554300000000, -0.0001278100000000, 0.0009297400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048754800000000 ] - [ -0.0005351400000000, -0.0000272700000000, -0.0006651300000000 ] - [ 0.0002911900000000, -0.0004498100000000, -0.0006651300000000 ] - [ 0.0002439500000000, 0.0004770800000000, -0.0006651300000000 ] - [ 0.0004005700000000, -0.0005595600000000, -0.0026689600000000 ] - [ -0.0006848800000000, -0.0000671200000000, -0.0026689600000000 ] - [ 0.0002843100000000, 0.0006266800000000, -0.0026689600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003636500000000 ] - [ -0.0010627900000000, 0.0063580400000000, 0.0109082100000000 ] - [ 0.0060376200000000, -0.0022586200000000, 0.0109082100000000 ] - [ -0.0049748300000000, -0.0040994200000000, 0.0109082100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000461600000000 ] - [ 0.0002663900000000, -0.0056093300000000, 0.0114515400000000 ] - [ 0.0047246300000000, 0.0030353700000000, 0.0114515400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001606400000000 ] - [ -0.0049910200000000, 0.0025739700000000, 0.0114515400000000 ] - [ 0.0001789700000000, 0.0004940600000000, -0.0025637200000000 ] - [ -0.0005173500000000, -0.0000920400000000, -0.0025637200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003068500000000 ] - [ 0.0003383800000000, -0.0004020200000000, -0.0025637200000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000002198717, 0.0000000000000000 ] forces: - [ -0.0038585900000000, 0.0056438300000000, 0.0045314500000000 ] - [ 0.0010440600000000, -0.0005826700000000, -0.0004551100000000 ] - [ 0.0005567200000000, -0.0006179400000000, -0.0000192900000000 ] - [ 0.0009134600000000, 0.0014557300000000, -0.0010961700000000 ] - [ -0.0006537500000000, 0.0001592500000000, -0.0021360000000000 ] - [ 0.0006714000000000, -0.0004166400000000, 0.0000844900000000 ] - [ 0.0004233100000000, -0.0003475700000000, -0.0005515000000000 ] - [ 0.0002386500000000, 0.0002601400000000, 0.0002598400000000 ] - [ 0.0002492600000000, -0.0015973700000000, -0.0009547000000000 ] - [ -0.0000021700000000, 0.0002737700000000, -0.0000471500000000 ] - [ -0.0024801900000000, -0.0065542800000000, 0.0057134900000000 ] - [ 0.0007052900000000, 0.0004309100000000, -0.0004314400000000 ] - [ -0.0004968900000000, -0.0003119000000000, 0.0001086700000000 ] - [ -0.0000680100000000, 0.0000112400000000, -0.0005327400000000 ] - [ -0.0005141000000000, -0.0006445100000000, -0.0023449000000000 ] - [ 0.0003540200000000, 0.0002860900000000, 0.0002327300000000 ] - [ -0.0001576900000000, 0.0008527600000000, -0.0002363600000000 ] - [ -0.0000975200000000, -0.0002493100000000, -0.0001692600000000 ] - [ 0.0033405800000000, 0.0001745500000000, 0.0013775900000000 ] - [ 0.0075324500000000, 0.0015370600000000, -0.0108669000000000 ] - [ -0.0000341500000000, 0.0007214400000000, -0.0003660100000000 ] - [ 0.0000577200000000, -0.0000250200000000, -0.0002402700000000 ] - [ 0.0004874000000000, 0.0001545400000000, -0.0010568600000000 ] - [ 0.0002226700000000, 0.0007049000000000, 0.0037911200000000 ] - [ 0.0001684000000000, 0.0001455900000000, 0.0042636900000000 ] - [ 0.0004151100000000, -0.0003971300000000, -0.0006025400000000 ] - [ -0.0000168700000000, -0.0005824300000000, 0.0002091500000000 ] - [ -0.0001075900000000, 0.0001711500000000, 0.0000827800000000 ] - [ 0.0074862400000000, 0.0009980200000000, -0.0105558300000000 ] - [ 0.0032602600000000, -0.0003817900000000, 0.0018046100000000 ] - [ -0.0001676600000000, -0.0008030800000000, 0.0002770200000000 ] - [ -0.0002290100000000, 0.0003022800000000, 0.0002140800000000 ] - [ -0.0001968400000000, 0.0006019000000000, 0.0007154500000000 ] - [ -0.0000077300000000, -0.0000056100000000, -0.0000984700000000 ] - [ 0.0002289000000000, -0.0000733700000000, 0.0005497600000000 ] - [ -0.0010925600000000, 0.0004981500000000, -0.0016887900000000 ] - [ 0.0004577800000000, 0.0017986600000000, -0.0006390900000000 ] - [ 0.0001191800000000, -0.0002732300000000, 0.0004448200000000 ] - [ 0.0006144200000000, -0.0002469600000000, -0.0000099100000000 ] - [ -0.0042315900000000, 0.0059889500000000, 0.0050047500000000 ] - [ 0.0008585800000000, 0.0004659400000000, 0.0006925500000000 ] - [ 0.0000009000000000, -0.0004545700000000, -0.0018940200000000 ] - [ 0.0004432600000000, 0.0001914100000000, -0.0000625400000000 ] - [ 0.0000120600000000, -0.0001286900000000, 0.0005734900000000 ] - [ 0.0012112400000000, 0.0006185300000000, 0.0000272200000000 ] - [ -0.0019348300000000, -0.0063710600000000, 0.0061733500000000 ] - [ 0.0005093500000000, 0.0004531500000000, 0.0004158600000000 ] - [ 0.0007418500000000, -0.0014081700000000, -0.0004927000000000 ] - [ -0.0021556400000000, 0.0000564900000000, -0.0028951300000000 ] - [ 0.0004948100000000, 0.0002800400000000, 0.0038786700000000 ] - [ 0.0002151800000000, -0.0001803000000000, 0.0000829900000000 ] - [ 0.0002649000000000, 0.0004029100000000, -0.0000462400000000 ] - [ -0.0079031400000000, 0.0002097800000000, 0.0022276000000000 ] - [ 0.0104187500000000, -0.0012919200000000, 0.0052865000000000 ] - [ 0.0001917500000000, -0.0002195500000000, -0.0001517300000000 ] - [ 0.0003792300000000, 0.0004672900000000, -0.0005330700000000 ] - [ -0.0007853400000000, -0.0008970500000000, -0.0002831700000000 ] - [ -0.0001103400000000, 0.0014091900000000, 0.0014249300000000 ] - [ -0.0015232600000000, -0.0001886100000000, 0.0004317800000000 ] - [ 0.0025648100000000, 0.0013966100000000, -0.0015996600000000 ] - [ -0.0036796500000000, -0.0043765700000000, 0.0008481800000000 ] - [ 0.0019607700000000, 0.0060910100000000, -0.0007966500000000 ] - [ -0.0056128600000000, -0.0009099900000000, -0.0001154900000000 ] - [ 0.0165084000000000, 0.0024655800000000, -0.0030173100000000 ] - [ 0.0026436400000000, -0.0015212700000000, -0.0021675900000000 ] - [ -0.0012496600000000, 0.0001030900000000, 0.0004036000000000 ] - [ -0.0005310000000000, 0.0007581800000000, -0.0003691700000000 ] - [ 0.0001853800000000, -0.0016174200000000, 0.0016069900000000 ] - [ 0.0175234000000000, -0.0042208500000000, -0.0028803900000000 ] - [ -0.0057053800000000, 0.0009989600000000, -0.0001838600000000 ] - [ -0.0031695200000000, 0.0039024100000000, 0.0003895400000000 ] - [ 0.0022728700000000, -0.0059257200000000, -0.0012991200000000 ] - [ 0.0000822700000000, 0.0002243200000000, -0.0006115900000000 ] - [ -0.0000948900000000, -0.0005339900000000, -0.0002333400000000 ] - [ 0.0116227300000000, -0.0016490300000000, 0.0061757900000000 ] - [ -0.0081379600000000, -0.0000604100000000, 0.0021347600000000 ] - [ -0.0000217000000000, 0.0001352300000000, -0.0001090700000000 ] - [ -0.0000692200000000, -0.0004630600000000, 0.0000097900000000 ] - [ 0.0002198800000000, -0.0000088900000000, 0.0038228300000000 ] - [ -0.0024504500000000, -0.0002254500000000, -0.0029728400000000 ] - [ 0.0022199400000000, -0.0055833400000000, -0.0013841800000000 ] - [ -0.0032553000000000, 0.0042376700000000, 0.0003305200000000 ] - [ -0.0058085800000000, 0.0013890900000000, -0.0002991800000000 ] - [ 0.0171779100000000, -0.0043017700000000, -0.0026882300000000 ] - [ 0.0001036900000000, -0.0012441900000000, 0.0014897400000000 ] - [ -0.0006247000000000, 0.0011319800000000, -0.0004630200000000 ] - [ -0.0013425900000000, 0.0004729300000000, 0.0003704100000000 ] - [ 0.0025461300000000, -0.0011496400000000, -0.0022507900000000 ] - [ 0.0166887500000000, 0.0027758200000000, -0.0028514700000000 ] - [ -0.0052438000000000, -0.0010347800000000, -0.0001951900000000 ] - [ 0.0023513700000000, 0.0060034800000000, -0.0008911200000000 ] - [ -0.0033096900000000, -0.0044569300000000, 0.0007464200000000 ] - [ 0.0029249100000000, 0.0012800500000000, -0.0016858500000000 ] - [ -0.0011627900000000, -0.0003016200000000, 0.0003429400000000 ] - [ 0.0002750800000000, 0.0013032400000000, 0.0013421000000000 ] - [ -0.0004156700000000, -0.0010036300000000, -0.0003609300000000 ] - [ 0.0340701200000000, 0.0280962400000000, -0.0000890300000000 ] - [ 0.0338480100000000, -0.0266310700000000, -0.0046629600000000 ] - [ 0.0037954200000000, 0.0000809000000000, 0.0001025200000000 ] - [ -0.0134239700000000, 0.0005716300000000, 0.0050833500000000 ] - [ 0.0009990800000000, 0.0018548800000000, -0.0000836800000000 ] - [ 0.0008995100000000, -0.0019286600000000, 0.0006331600000000 ] - [ 0.0013054600000000, 0.0000517600000000, 0.0000968500000000 ] - [ -0.0023299800000000, 0.0000660100000000, -0.0002404200000000 ] - [ -0.0023195200000000, 0.0000574500000000, -0.0004429100000000 ] - [ 0.0013046400000000, 0.0000615700000000, -0.0000988600000000 ] - [ 0.0008884400000000, -0.0019322000000000, 0.0004247700000000 ] - [ 0.0010095100000000, 0.0018451800000000, -0.0002862900000000 ] - [ -0.0134252400000000, 0.0003723300000000, 0.0048913900000000 ] - [ 0.0037933100000000, 0.0001064500000000, -0.0001031500000000 ] - [ 0.0341733000000000, -0.0269660400000000, -0.0049165500000000 ] - [ 0.0337385100000000, 0.0277320300000000, -0.0003079100000000 ] - [ -0.1927746600000000, 0.0000013900000000, -0.0000109500000000 ] - [ 0.0101683600000000, -0.0000659000000000, -0.0000479800000000 ] - [ 0.0005611600000000, -0.0054825900000000, -0.0001502700000000 ] - [ 0.0006637500000000, 0.0055526400000000, 0.0001975700000000 ] - [ -0.0055677000000000, -0.0000032900000000, 0.0000016000000000 ] - [ 0.0036566500000000, -0.0001031600000000, 0.0005712200000000 ] - [ 0.0001747600000000, -0.0019060000000000, -0.0002150800000000 ] - [ 0.0003408700000000, 0.0020124700000000, -0.0003565200000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0044435400000000, 0.0099130900000000, 0.0079256200000000 ] - [ 0.0002201300000000, -0.0000771700000000, -0.0002207000000000 ] - [ 0.0004216100000000, -0.0003604200000000, -0.0002002000000000 ] - [ -0.0006477500000000, -0.0016567700000000, 0.0002514400000000 ] - [ -0.0002878400000000, -0.0014726300000000, 0.0027553800000000 ] - [ 0.0003069000000000, -0.0002996500000000, -0.0002031100000000 ] - [ -0.0000532100000000, -0.0000557200000000, -0.0001426400000000 ] - [ 0.0004629200000000, 0.0003087700000000, -0.0000016400000000 ] - [ -0.0011109300000000, 0.0013893500000000, 0.0002514400000000 ] - [ -0.0001769000000000, -0.0001520500000000, -0.0002207000000000 ] - [ 0.0063632200000000, -0.0088047600000000, 0.0079256200000000 ] - [ -0.0005229400000000, -0.0001849200000000, -0.0002002000000000 ] - [ 0.0000359500000000, -0.0005552900000000, -0.0000016400000000 ] - [ -0.0004129600000000, -0.0001159500000000, -0.0002031100000000 ] - [ -0.0011314200000000, 0.0009855900000000, 0.0027553800000000 ] - [ -0.0000216500000000, 0.0000739500000000, -0.0001426400000000 ] - [ 0.0001013300000000, 0.0005453400000000, -0.0002002000000000 ] - [ -0.0000432300000000, 0.0002292300000000, -0.0002207000000000 ] - [ 0.0017586800000000, 0.0002674200000000, 0.0002514400000000 ] - [ -0.0108067500000000, -0.0011083300000000, 0.0079256200000000 ] - [ 0.0000748600000000, -0.0000182200000000, -0.0001426400000000 ] - [ 0.0001060600000000, 0.0004156100000000, -0.0002031100000000 ] - [ -0.0004988700000000, 0.0002465100000000, -0.0000016400000000 ] - [ 0.0014192600000000, 0.0004870400000000, 0.0027553800000000 ] - [ 0.0013656200000000, -0.0000598500000000, 0.0032518800000000 ] - [ -0.0005884700000000, -0.0003006800000000, 0.0004769400000000 ] - [ 0.0000212900000000, -0.0001320600000000, 0.0002742900000000 ] - [ -0.0000094800000000, -0.0005681600000000, 0.0003330000000000 ] - [ -0.0107528700000000, -0.0016342500000000, 0.0083547200000000 ] - [ 0.0016712900000000, -0.0002791800000000, 0.0007507100000000 ] - [ -0.0001287500000000, -0.0003191700000000, 0.0002677200000000 ] - [ 0.0000171300000000, -0.0000047100000000, 0.0002891500000000 ] - [ 0.0000338400000000, 0.0006599700000000, 0.0004769400000000 ] - [ -0.0004873100000000, 0.0002922900000000, 0.0003330000000000 ] - [ -0.0001250100000000, 0.0000475900000000, 0.0002742900000000 ] - [ -0.0007346500000000, -0.0011527400000000, 0.0032518800000000 ] - [ -0.0010774200000000, -0.0013077900000000, 0.0007507100000000 ] - [ -0.0000126500000000, -0.0000124800000000, 0.0002891500000000 ] - [ -0.0002120300000000, 0.0002710900000000, 0.0002677200000000 ] - [ 0.0039611300000000, 0.0101293900000000, 0.0083547200000000 ] - [ 0.0004967900000000, 0.0002758700000000, 0.0003330000000000 ] - [ -0.0006309800000000, 0.0012125900000000, 0.0032518800000000 ] - [ 0.0001037200000000, 0.0000844700000000, 0.0002742900000000 ] - [ 0.0005546300000000, -0.0003592900000000, 0.0004769400000000 ] - [ -0.0000044800000000, 0.0000171900000000, 0.0002891500000000 ] - [ 0.0067917400000000, -0.0084951300000000, 0.0083547200000000 ] - [ 0.0003407900000000, 0.0000480800000000, 0.0002677200000000 ] - [ -0.0005938700000000, 0.0015869700000000, 0.0007507100000000 ] - [ -0.0007014300000000, 0.0000656400000000, -0.0016802800000000 ] - [ 0.0012550400000000, 0.0000704500000000, -0.0044727100000000 ] - [ 0.0001852600000000, 0.0000481900000000, -0.0002245700000000 ] - [ 0.0001668300000000, 0.0002308100000000, -0.0002657800000000 ] - [ 0.0020002600000000, 0.0001369300000000, 0.0019504600000000 ] - [ -0.0010341500000000, -0.0009910800000000, 0.0187219400000000 ] - [ -0.0000729200000000, 0.0001719900000000, 0.0005328000000000 ] - [ -0.0000192900000000, -0.0000788200000000, 0.0008296300000000 ] - [ -0.0002833100000000, 0.0000290700000000, -0.0002657800000000 ] - [ 0.0002938700000000, -0.0006402800000000, -0.0016802800000000 ] - [ -0.0001343700000000, 0.0001363400000000, -0.0002245700000000 ] - [ -0.0006885300000000, 0.0010516700000000, -0.0044727100000000 ] - [ 0.0000779000000000, 0.0000227100000000, 0.0008296300000000 ] - [ -0.0011187100000000, 0.0016638100000000, 0.0019504600000000 ] - [ -0.0001124800000000, -0.0001491500000000, 0.0005328000000000 ] - [ 0.0013753800000000, -0.0004000600000000, 0.0187219400000000 ] - [ -0.0005665100000000, -0.0011221200000000, -0.0044727100000000 ] - [ 0.0001164800000000, -0.0002598900000000, -0.0002657800000000 ] - [ -0.0000508900000000, -0.0001845300000000, -0.0002245700000000 ] - [ 0.0004075700000000, 0.0005746400000000, -0.0016802800000000 ] - [ -0.0003412300000000, 0.0013911400000000, 0.0187219400000000 ] - [ -0.0000586100000000, 0.0000561100000000, 0.0008296300000000 ] - [ 0.0001854100000000, -0.0000228400000000, 0.0005328000000000 ] - [ -0.0008815500000000, -0.0018007400000000, 0.0019504600000000 ] - [ -0.0003141700000000, -0.0003228900000000, 0.0006550000000000 ] - [ -0.0003677000000000, -0.0000878700000000, 0.0003546400000000 ] - [ -0.0008424900000000, -0.0012581200000000, 0.0187978900000000 ] - [ 0.0017007100000000, -0.0001171600000000, 0.0017841300000000 ] - [ -0.0001248500000000, -0.0000297800000000, -0.0004643700000000 ] - [ -0.0001036000000000, -0.0002020800000000, -0.0004222200000000 ] - [ 0.0009361600000000, -0.0001830600000000, -0.0046390800000000 ] - [ -0.0009832800000000, -0.0001847300000000, -0.0018734800000000 ] - [ -0.0009518200000000, -0.0014142800000000, 0.0017841300000000 ] - [ 0.0001077500000000, 0.0003623700000000, 0.0003546400000000 ] - [ -0.0001225400000000, 0.0004335200000000, 0.0006550000000000 ] - [ -0.0006683100000000, 0.0013586800000000, 0.0187978900000000 ] - [ 0.0003316600000000, 0.0009439100000000, -0.0018734800000000 ] - [ -0.0001232100000000, 0.0001907600000000, -0.0004222200000000 ] - [ 0.0000366400000000, 0.0001230100000000, -0.0004643700000000 ] - [ -0.0006266100000000, -0.0007192100000000, -0.0046390800000000 ] - [ 0.0015108100000000, -0.0001005600000000, 0.0187978900000000 ] - [ 0.0002599500000000, -0.0002745000000000, 0.0003546400000000 ] - [ -0.0007488900000000, 0.0015314400000000, 0.0017841300000000 ] - [ 0.0004367100000000, -0.0001106400000000, 0.0006550000000000 ] - [ -0.0003095500000000, 0.0009022600000000, -0.0046390800000000 ] - [ 0.0002268000000000, 0.0000113200000000, -0.0004222200000000 ] - [ 0.0006516200000000, -0.0007591800000000, -0.0018734800000000 ] - [ 0.0000882200000000, -0.0000932300000000, -0.0004643700000000 ] - [ -0.0013132700000000, 0.0053765400000000, -0.0113476600000000 ] - [ -0.0039995900000000, -0.0038256000000000, -0.0113476600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000560500000000 ] - [ 0.0053128600000000, -0.0015509400000000, -0.0113476600000000 ] - [ -0.0000510200000000, -0.0003472100000000, 0.0026643000000000 ] - [ 0.0003262000000000, 0.0001294200000000, 0.0026643000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004063500000000 ] - [ -0.0002751800000000, 0.0002177900000000, 0.0026643000000000 ] - [ -0.0002766500000000, 0.0002471100000000, 0.0024610300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001971500000000 ] - [ 0.0003523300000000, 0.0001160300000000, 0.0024610300000000 ] - [ -0.0000756800000000, -0.0003631400000000, 0.0024610300000000 ] - [ 0.0053143300000000, -0.0016973000000000, -0.0115319800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002527700000000 ] - [ -0.0041270700000000, -0.0037536900000000, -0.0115319800000000 ] - [ -0.0011872600000000, 0.0054509900000000, -0.0115319800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1131334600000000 ] - [ -0.0000511800000000, 0.0002000700000000, -0.0008955700000000 ] - [ -0.0001476700000000, -0.0001443600000000, -0.0008955700000000 ] - [ 0.0001988600000000, -0.0000557100000000, -0.0008955700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051201200000000 ] - [ 0.0005700600000000, -0.0000759200000000, 0.0008095600000000 ] - [ -0.0002192800000000, 0.0005316500000000, 0.0008095600000000 ] - [ -0.0003507800000000, -0.0004557300000000, 0.0008095600000000 ]