# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e279cefb-25f6-4c94-9ab9-2dc3f860e830/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 Cs3Sb2I9 / P-3m1 (164) / materials id 541014](https://mdr.nims.go.jp/datasets/e4f6ef50-cfcb-42a8-9d3f-d54218755e0a) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.355251519999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.177625760000000, 7.235860070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.294501589999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.669134970000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.330865030000000 ] mass: 132.905452 - symbol: Sb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.188039530000000 ] mass: 121.760000 - symbol: Sb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.811960470000000 ] mass: 121.760000 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.165359320000000, 0.834640680000000, 0.660928470000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.165359320000000, 0.330718630000000, 0.660928470000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.669281370000000, 0.834640680000000, 0.660928470000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.330718630000000, 0.165359320000000, 0.339071530000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.834640680000000, 0.669281370000000, 0.339071530000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.834640680000000, 0.165359320000000, 0.339071530000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.119685206077435, 0.069100285959510, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.138200571919020, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097139234110313 ] # c*unit_cell: lattice: - [ 8.355251519999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.177625760000000, 7.235860070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.294501589999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.669134970000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.330865030000000 ] mass: 132.905452 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.188039530000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.811960470000000 ] mass: 121.760000 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.165359320000000, 0.834640680000000, 0.660928470000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.165359320000000, 0.330718630000000, 0.660928470000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.669281370000000, 0.834640680000000, 0.660928470000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.330718630000000, 0.165359320000000, 0.339071530000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.834640680000000, 0.669281370000000, 0.339071530000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.834640680000000, 0.165359320000000, 0.339071530000000 ] mass: 126.904470 reduced_to: 14supercell: lattice: - [ 16.710503039999999, 0.000000000000000, 0.000000000000000 ] # a - [ -8.355251519999999, 14.471720140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.589003179999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.334567485000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.334567485000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.334567485000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.334567485000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.834567485000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.834567485000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.834567485000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.834567485000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.165432515000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.165432515000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.165432515000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.165432515000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.665432515000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.665432515000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.665432515000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.665432515000000 ] mass: 132.905452 reduced_to: 17 - symbol: Sb # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.094019765000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.094019765000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.094019765000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.094019765000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.594019765000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.594019765000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.594019765000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.594019765000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.405980235000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.405980235000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.405980235000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.405980235000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.905980235000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.905980235000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.905980235000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.905980235000000 ] mass: 121.760000 reduced_to: 33 - symbol: I # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 65 coordinates: [ 0.082679660000000, 0.417320340000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.582679660000000, 0.417320340000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.082679660000000, 0.917320340000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.582679660000000, 0.917320340000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.082679660000000, 0.417320340000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.582679660000000, 0.417320340000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.082679660000000, 0.917320340000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.582679660000000, 0.917320340000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.082679660000000, 0.165359315000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.582679660000000, 0.165359315000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.082679660000000, 0.665359315000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.582679660000000, 0.665359315000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.082679660000000, 0.165359315000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.582679660000000, 0.165359315000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.082679660000000, 0.665359315000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.582679660000000, 0.665359315000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.334640685000000, 0.417320340000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.834640685000000, 0.417320340000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.334640685000000, 0.917320340000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.834640685000000, 0.917320340000000, 0.330464235000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.334640685000000, 0.417320340000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.834640685000000, 0.417320340000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.334640685000000, 0.917320340000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.834640685000000, 0.917320340000000, 0.830464235000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.165359315000000, 0.082679660000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.665359315000000, 0.082679660000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.165359315000000, 0.582679660000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.665359315000000, 0.582679660000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.165359315000000, 0.082679660000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.665359315000000, 0.082679660000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.165359315000000, 0.582679660000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.665359315000000, 0.582679660000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.417320340000000, 0.334640685000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.917320340000000, 0.334640685000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.417320340000000, 0.834640685000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.917320340000000, 0.834640685000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.417320340000000, 0.334640685000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.917320340000000, 0.334640685000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.417320340000000, 0.834640685000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.917320340000000, 0.834640685000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.417320340000000, 0.082679660000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.917320340000000, 0.082679660000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.417320340000000, 0.582679660000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.917320340000000, 0.582679660000000, 0.169535765000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.417320340000000, 0.082679660000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 110 coordinates: [ 0.917320340000000, 0.082679660000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 111 coordinates: [ 0.417320340000000, 0.582679660000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 112 coordinates: [ 0.917320340000000, 0.582679660000000, 0.669535765000000 ] mass: 126.904470 reduced_to: 105born_effective_charge:- # 1 (Cs) - [ 1.607599840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.607599840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.883602200000000 ]- # 2 (Cs) - [ 1.319320960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.319320960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.644013150000000 ]- # 3 (Cs) - [ 1.319320960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.319320960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.644013150000000 ]- # 4 (Sb) - [ 5.083586000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.083586000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.701416260000000 ]- # 5 (Sb) - [ 5.083586000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.083586000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.701416260000000 ]- # 6 (I) - [ -2.407406610000000, 1.004831790000000, -1.825234440000000 ] - [ 1.004831790000000, -1.247126800000000, 1.053799600000000 ] - [ -1.217140150000000, 0.702716190000000, -1.851215180000000 ]- # 7 (I) - [ -0.666986895829810, 0.000000000663584, -0.000000003930318 ] - [ 0.000000000294598, -2.987546514170190, -2.107599193192489 ] - [ 0.000000002697651, -1.405432384672468, -1.851215180000000 ]- # 8 (I) - [ -2.407406609170190, -1.004831790110105, 1.825234443930318 ] - [ -1.004831790848076, -1.247126800829810, 1.053799593192489 ] - [ 1.217140147302349, 0.702716194672468, -1.851215180000000 ]- # 9 (I) - [ -2.005939810000000, 0.896054890000000, -1.087008270000000 ] - [ 0.896054890000000, -0.971264740000000, 0.627584520000000 ] - [ -1.221381540000000, 0.705164960000000, -1.336802580000000 ]- # 10 (I) - [ -0.453927209574729, 0.000000002805742, -0.000000002242073 ] - [ 0.000000002476700, -2.523277340425271, -1.255169036116616 ] - [ 0.000000000669236, -1.410329921159151, -1.336802580000000 ]- # 11 (I) - [ -2.005939805425271, -0.896054892312180, 1.087008272242073 ] - [ -0.896054892970262, -0.971264744574729, 0.627584516116616 ] - [ 1.221381539330764, 0.705164961159151, -1.336802580000000 ]- # 12 (I) - [ -2.005939805425271, -0.896054892312180, 1.087008272242073 ] - [ -0.896054892970262, -0.971264744574729, 0.627584516116616 ] - [ 1.221381539330764, 0.705164961159151, -1.336802580000000 ]- # 13 (I) - [ -0.453927209574729, 0.000000002805742, -0.000000002242073 ] - [ 0.000000002476700, -2.523277340425271, -1.255169036116616 ] - [ 0.000000000669236, -1.410329921159151, -1.336802580000000 ]- # 14 (I) - [ -2.005939810000000, 0.896054890000000, -1.087008270000000 ] - [ 0.896054890000000, -0.971264740000000, 0.627584520000000 ] - [ -1.221381540000000, 0.705164960000000, -1.336802580000000 ]dielectric_constant: - [ 6.452075550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.452075550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.229472330000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023868900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006567600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000766700000000, -0.0003347700000000, 0.0001063300000000 ] - [ 0.0000766700000000, 0.0003347700000000, -0.0001063300000000 ] - [ -0.0000484200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000114800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000169800000000, -0.0000164500000000, -0.0000094900000000 ] - [ -0.0000169800000000, 0.0000164500000000, 0.0000094900000000 ] - [ 0.0000272600000000, 0.0000265900000000, 0.0001753700000000 ] - [ 0.0000272900000000, -0.0000271100000000, -0.0001781800000000 ] - [ -0.0000143300000000, -0.0000002000000000, -0.0000013800000000 ] - [ -0.0000193300000000, -0.0000000500000000, -0.0000017200000000 ] - [ 0.0001362500000000, 0.0002821000000000, -0.0003529500000000 ] - [ 0.0001358700000000, -0.0002811600000000, 0.0003486900000000 ] - [ 0.0001788700000000, -0.0000003600000000, -0.0000013800000000 ] - [ -0.0003517000000000, 0.0000000300000000, -0.0000011100000000 ] - [ -0.0003517000000000, -0.0000000300000000, 0.0000011100000000 ] - [ 0.0001788700000000, 0.0000003600000000, 0.0000013800000000 ] - [ 0.0001362500000000, -0.0002821000000000, 0.0003529500000000 ] - [ 0.0001358700000000, 0.0002811600000000, -0.0003486900000000 ] - [ -0.0000193300000000, 0.0000000500000000, 0.0000017200000000 ] - [ -0.0000143300000000, 0.0000002000000000, 0.0000013800000000 ] - [ 0.0000272600000000, -0.0000265900000000, -0.0001753700000000 ] - [ 0.0000272900000000, 0.0000271100000000, 0.0001781800000000 ] - [ 0.0011295800000000, 0.0013840100000000, -0.0555305000000000 ] - [ 0.0011292400000000, -0.0013747400000000, -0.0569255200000000 ] - [ 0.0005029300000000, -0.0000002700000000, -0.0562318200000000 ] - [ -0.0012597600000000, 0.0000033200000000, -0.0562297400000000 ] - [ 0.0000168000000000, 0.0000956200000000, -0.0563142800000000 ] - [ 0.0000169000000000, -0.0000951500000000, -0.0561486900000000 ] - [ 0.0001325700000000, 0.0000000700000000, -0.0562316600000000 ] - [ -0.0001484800000000, 0.0000002800000000, -0.0562315000000000 ] - [ -0.0001484800000000, -0.0000002800000000, 0.0562315000000000 ] - [ 0.0001325700000000, -0.0000000700000000, 0.0562316600000000 ] - [ 0.0000168000000000, -0.0000956200000000, 0.0563142800000000 ] - [ 0.0000169000000000, 0.0000951500000000, 0.0561486900000000 ] - [ -0.0012597600000000, -0.0000033200000000, 0.0562297400000000 ] - [ 0.0005029300000000, 0.0000002700000000, 0.0562318200000000 ] - [ 0.0011295800000000, -0.0013840100000000, 0.0555305000000000 ] - [ 0.0011292400000000, 0.0013747400000000, 0.0569255200000000 ] - [ 0.0003886200000000, -0.0000513000000000, 0.0001514500000000 ] - [ -0.0003670800000000, 0.0002463500000000, -0.0002299100000000 ] - [ -0.0003666600000000, 0.0002468500000000, -0.0002295100000000 ] - [ 0.0003799100000000, -0.0000644500000000, 0.0001508200000000 ] - [ 0.0000294800000000, -0.0000273700000000, 0.0000410500000000 ] - [ -0.0000707500000000, 0.0000311500000000, -0.0000397500000000 ] - [ -0.0000695300000000, 0.0000305800000000, -0.0000398100000000 ] - [ 0.0000296200000000, -0.0000273200000000, 0.0000410800000000 ] - [ 0.0003142900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002540700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000602600000000, 0.0000007300000000, 0.0000005300000000 ] - [ 0.0000602600000000, -0.0000007300000000, -0.0000005300000000 ] - [ -0.0000177500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000177700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000166500000000, 0.0000001000000000, -0.0000000400000000 ] - [ -0.0000166500000000, -0.0000001000000000, 0.0000000400000000 ] - [ 0.0003799100000000, 0.0000644500000000, -0.0001508200000000 ] - [ -0.0003666600000000, -0.0002468500000000, 0.0002295100000000 ] - [ 0.0003886200000000, 0.0000513000000000, -0.0001514500000000 ] - [ -0.0003670800000000, -0.0002463500000000, 0.0002299100000000 ] - [ 0.0000296200000000, 0.0000273200000000, -0.0000410800000000 ] - [ -0.0000695300000000, -0.0000305800000000, 0.0000398100000000 ] - [ 0.0000294800000000, 0.0000273700000000, -0.0000410500000000 ] - [ -0.0000707500000000, -0.0000311500000000, 0.0000397500000000 ] - [ 0.0021392400000000, -0.0012290400000000, 0.0122064000000000 ] - [ 0.0020014000000000, -0.0011822800000000, 0.0121340800000000 ] - [ 0.0020325700000000, -0.0011577600000000, 0.0121085500000000 ] - [ 0.0020911900000000, -0.0012339000000000, 0.0122159100000000 ] - [ 0.0023150300000000, -0.0012903700000000, 0.0122602300000000 ] - [ 0.0019331100000000, -0.0011629600000000, 0.0120931700000000 ] - [ 0.0018427700000000, -0.0009230200000000, 0.0120248200000000 ] - [ 0.0018530300000000, -0.0012193900000000, 0.0120095200000000 ] - [ 0.0000277000000000, 0.0024113500000000, 0.0121708600000000 ] - [ -0.0000458900000000, 0.0024112000000000, 0.0121707700000000 ] - [ -0.0000171900000000, 0.0024505000000000, 0.0121613500000000 ] - [ -0.0000173000000000, 0.0023721900000000, 0.0121804000000000 ] - [ 0.0002437100000000, 0.0024132700000000, 0.0121717500000000 ] - [ -0.0000806500000000, 0.0024109100000000, 0.0121707600000000 ] - [ -0.0000891700000000, 0.0028471300000000, 0.0124220500000000 ] - [ -0.0000893300000000, 0.0019774200000000, 0.0119209500000000 ] - [ -0.0020384700000000, -0.0011834200000000, 0.0121341900000000 ] - [ -0.0021764000000000, -0.0012303300000000, 0.0122065400000000 ] - [ -0.0020864900000000, -0.0011787500000000, 0.0121246800000000 ] - [ -0.0021453000000000, -0.0012548300000000, 0.0122322100000000 ] - [ -0.0018627700000000, -0.0011219800000000, 0.0120806000000000 ] - [ -0.0022444200000000, -0.0012495900000000, 0.0122474300000000 ] - [ -0.0023237400000000, -0.0011922600000000, 0.0123311300000000 ] - [ -0.0023423800000000, -0.0014928600000000, 0.0123080700000000 ] - [ 0.0018427700000000, 0.0009230200000000, -0.0120248200000000 ] - [ 0.0018530300000000, 0.0012193900000000, -0.0120095200000000 ] - [ 0.0019331100000000, 0.0011629600000000, -0.0120931700000000 ] - [ 0.0023150300000000, 0.0012903700000000, -0.0122602300000000 ] - [ 0.0020325700000000, 0.0011577600000000, -0.0121085500000000 ] - [ 0.0020911900000000, 0.0012339000000000, -0.0122159100000000 ] - [ 0.0020014000000000, 0.0011822800000000, -0.0121340800000000 ] - [ 0.0021392400000000, 0.0012290400000000, -0.0122064000000000 ] - [ -0.0000891700000000, -0.0028471300000000, -0.0124220500000000 ] - [ -0.0000893300000000, -0.0019774200000000, -0.0119209500000000 ] - [ -0.0000806500000000, -0.0024109100000000, -0.0121707600000000 ] - [ 0.0002437100000000, -0.0024132700000000, -0.0121717500000000 ] - [ -0.0000171900000000, -0.0024505000000000, -0.0121613500000000 ] - [ -0.0000173000000000, -0.0023721900000000, -0.0121804000000000 ] - [ -0.0000458900000000, -0.0024112000000000, -0.0121707700000000 ] - [ 0.0000277000000000, -0.0024113500000000, -0.0121708600000000 ] - [ -0.0023237400000000, 0.0011922600000000, -0.0123311300000000 ] - [ -0.0023423800000000, 0.0014928600000000, -0.0123080700000000 ] - [ -0.0022444200000000, 0.0012495900000000, -0.0122474300000000 ] - [ -0.0018627700000000, 0.0011219800000000, -0.0120806000000000 ] - [ -0.0020864900000000, 0.0011787500000000, -0.0121246800000000 ] - [ -0.0021453000000000, 0.0012548300000000, -0.0122322100000000 ] - [ -0.0021764000000000, 0.0012303300000000, -0.0122065400000000 ] - [ -0.0020384700000000, 0.0011834200000000, -0.0121341900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0012261400000000 ] - [ 0.0000000000000000, -0.0001226500000000, -0.0000558800000000 ] - [ 0.0001062200000000, 0.0000613200000000, -0.0000558800000000 ] - [ -0.0001062200000000, 0.0000613200000000, -0.0000558800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001013800000000 ] - [ 0.0000000000000000, 0.0000110300000000, 0.0000111000000000 ] - [ -0.0000095500000000, -0.0000055100000000, 0.0000111000000000 ] - [ 0.0000095500000000, -0.0000055100000000, 0.0000111000000000 ] - [ 0.0001103000000000, 0.0000636800000000, 0.0001684300000000 ] - [ -0.0001103000000000, 0.0000636800000000, 0.0001684300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000522000000000 ] - [ 0.0000000000000000, -0.0001273600000000, 0.0001684300000000 ] - [ -0.0003350900000000, -0.0001934600000000, -0.0000153500000000 ] - [ 0.0003350900000000, -0.0001934600000000, -0.0000153500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000283700000000 ] - [ 0.0000000000000000, 0.0003869300000000, -0.0000153500000000 ] - [ 0.0000000000000000, 0.0003881200000000, -0.0000119400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000323700000000 ] - [ 0.0003361200000000, -0.0001940600000000, -0.0000119400000000 ] - [ -0.0003361200000000, -0.0001940600000000, -0.0000119400000000 ] - [ 0.0000000000000000, -0.0001271700000000, 0.0001726200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000479400000000 ] - [ -0.0001101300000000, 0.0000635800000000, 0.0001726200000000 ] - [ 0.0001101300000000, 0.0000635800000000, 0.0001726200000000 ] - [ 0.0011568000000000, 0.0006678800000000, -0.0575705500000000 ] - [ -0.0011568000000000, 0.0006678800000000, -0.0575705500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0568368200000000 ] - [ 0.0000000000000000, -0.0013357600000000, -0.0575705500000000 ] - [ -0.0001877100000000, -0.0001083700000000, -0.0559896500000000 ] - [ 0.0001877100000000, -0.0001083700000000, -0.0559896500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0560366100000000 ] - [ 0.0000000000000000, 0.0002167500000000, -0.0559896500000000 ] - [ 0.0000000000000000, 0.0002174600000000, 0.0564752500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0564274000000000 ] - [ 0.0001883300000000, -0.0001087300000000, 0.0564752500000000 ] - [ -0.0001883300000000, -0.0001087300000000, 0.0564752500000000 ] - [ 0.0000000000000000, -0.0013332200000000, 0.0549040600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0556275500000000 ] - [ -0.0011546000000000, 0.0006666100000000, 0.0549040600000000 ] - [ 0.0011546000000000, 0.0006666100000000, 0.0549040600000000 ] - [ 0.0001630000000000, -0.0000937900000000, 0.0004407500000000 ] - [ 0.0002811600000000, -0.0001623300000000, 0.0002891700000000 ] - [ 0.0002803100000000, -0.0001618400000000, 0.0002879400000000 ] - [ 0.0001627300000000, -0.0000942700000000, 0.0004407500000000 ] - [ -0.0000278500000000, 0.0000159800000000, -0.0001054500000000 ] - [ -0.0000711700000000, 0.0000410900000000, -0.0001186500000000 ] - [ -0.0000713800000000, 0.0000412100000000, -0.0001189700000000 ] - [ -0.0000277600000000, 0.0000161300000000, -0.0001054500000000 ] - [ 0.0000002800000000, 0.0001880600000000, 0.0004407500000000 ] - [ -0.0000002800000000, 0.0001880600000000, 0.0004407500000000 ] - [ 0.0000000000000000, 0.0003236700000000, 0.0002879400000000 ] - [ 0.0000000000000000, 0.0003246600000000, 0.0002891700000000 ] - [ -0.0000000900000000, -0.0000321100000000, -0.0001054500000000 ] - [ 0.0000000900000000, -0.0000321100000000, -0.0001054500000000 ] - [ 0.0000000000000000, -0.0000824200000000, -0.0001189700000000 ] - [ 0.0000000000000000, -0.0000821800000000, -0.0001186500000000 ] - [ -0.0001630000000000, -0.0000937900000000, 0.0004407500000000 ] - [ -0.0002811600000000, -0.0001623300000000, 0.0002891700000000 ] - [ -0.0001627300000000, -0.0000942700000000, 0.0004407500000000 ] - [ -0.0002803100000000, -0.0001618400000000, 0.0002879400000000 ] - [ 0.0000278500000000, 0.0000159800000000, -0.0001054500000000 ] - [ 0.0000711700000000, 0.0000410900000000, -0.0001186500000000 ] - [ 0.0000277600000000, 0.0000161300000000, -0.0001054500000000 ] - [ 0.0000713800000000, 0.0000412100000000, -0.0001189700000000 ] - [ 0.0020714700000000, -0.0012185400000000, 0.0121170600000000 ] - [ 0.0020286800000000, -0.0011712600000000, 0.0120991700000000 ] - [ 0.0019282400000000, -0.0011132700000000, 0.0120055100000000 ] - [ 0.0020910200000000, -0.0011846700000000, 0.0121170600000000 ] - [ 0.0021087100000000, -0.0011461700000000, 0.0122709100000000 ] - [ 0.0022981500000000, -0.0013268400000000, 0.0122933000000000 ] - [ 0.0028619000000000, -0.0016523200000000, 0.0129451000000000 ] - [ 0.0020469600000000, -0.0012531100000000, 0.0122709100000000 ] - [ 0.0000000000000000, 0.0022265400000000, 0.0120055100000000 ] - [ 0.0000000000000000, 0.0023425100000000, 0.0120991700000000 ] - [ -0.0000195500000000, 0.0024032100000000, 0.0121170600000000 ] - [ 0.0000195500000000, 0.0024032100000000, 0.0121170600000000 ] - [ 0.0000000000000000, 0.0033046400000000, 0.0129451000000000 ] - [ 0.0000000000000000, 0.0026536800000000, 0.0122933000000000 ] - [ 0.0000617500000000, 0.0023992800000000, 0.0122709100000000 ] - [ -0.0000617500000000, 0.0023992800000000, 0.0122709100000000 ] - [ -0.0020714700000000, -0.0012185400000000, 0.0121170600000000 ] - [ -0.0020286800000000, -0.0011712600000000, 0.0120991700000000 ] - [ -0.0020910200000000, -0.0011846700000000, 0.0121170600000000 ] - [ -0.0019282400000000, -0.0011132700000000, 0.0120055100000000 ] - [ -0.0021087100000000, -0.0011461700000000, 0.0122709100000000 ] - [ -0.0022981500000000, -0.0013268400000000, 0.0122933000000000 ] - [ -0.0020469600000000, -0.0012531100000000, 0.0122709100000000 ] - [ -0.0028619000000000, -0.0016523200000000, 0.0129451000000000 ] - [ 0.0013256300000000, 0.0007653500000000, -0.0113615600000000 ] - [ 0.0021268700000000, 0.0011566200000000, -0.0120667900000000 ] - [ 0.0018767800000000, 0.0010835600000000, -0.0120455000000000 ] - [ 0.0020650900000000, 0.0012636100000000, -0.0120667900000000 ] - [ 0.0022455900000000, 0.0012964900000000, -0.0123327100000000 ] - [ 0.0020832800000000, 0.0012253700000000, -0.0122216800000000 ] - [ 0.0021458000000000, 0.0012388800000000, -0.0122396400000000 ] - [ 0.0021028400000000, 0.0011914800000000, -0.0122216800000000 ] - [ -0.0000617700000000, -0.0024202300000000, -0.0120667900000000 ] - [ 0.0000617700000000, -0.0024202300000000, -0.0120667900000000 ] - [ 0.0000000000000000, -0.0021671200000000, -0.0120455000000000 ] - [ 0.0000000000000000, -0.0015307000000000, -0.0113615600000000 ] - [ 0.0000195700000000, -0.0024168500000000, -0.0122216800000000 ] - [ -0.0000195700000000, -0.0024168500000000, -0.0122216800000000 ] - [ 0.0000000000000000, -0.0024777600000000, -0.0122396400000000 ] - [ 0.0000000000000000, -0.0025929800000000, -0.0123327100000000 ] - [ -0.0021268700000000, 0.0011566200000000, -0.0120667900000000 ] - [ -0.0013256300000000, 0.0007653500000000, -0.0113615600000000 ] - [ -0.0018767800000000, 0.0010835600000000, -0.0120455000000000 ] - [ -0.0020650900000000, 0.0012636100000000, -0.0120667900000000 ] - [ -0.0020832800000000, 0.0012253700000000, -0.0122216800000000 ] - [ -0.0022455900000000, 0.0012964900000000, -0.0123327100000000 ] - [ -0.0021458000000000, 0.0012388800000000, -0.0122396400000000 ] - [ -0.0021028400000000, 0.0011914800000000, -0.0122216800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000379800000000, 0.0000269300000000, 0.0001113500000000 ] - [ 0.0000375700000000, -0.0000267800000000, -0.0001090400000000 ] - [ -0.0000037700000000, 0.0000000500000000, 0.0000009200000000 ] - [ -0.0000087300000000, -0.0000003200000000, 0.0000013000000000 ] - [ 0.0001465800000000, 0.0002811000000000, -0.0003340000000000 ] - [ 0.0001467200000000, -0.0002822800000000, 0.0003375200000000 ] - [ 0.0001894500000000, 0.0000001200000000, 0.0000009300000000 ] - [ -0.0003412300000000, -0.0000003600000000, 0.0000007400000000 ] - [ -0.0036495500000000, -0.0000018500000000, -0.0001069100000000 ] - [ 0.0005964400000000, -0.0000001700000000, -0.0000013900000000 ] - [ 0.0000851100000000, -0.0002951500000000, 0.0000537300000000 ] - [ 0.0000853100000000, 0.0002948600000000, -0.0000567000000000 ] - [ 0.0000052800000000, -0.0000002500000000, -0.0000011700000000 ] - [ -0.0000177100000000, -0.0000001800000000, -0.0000010300000000 ] - [ -0.0000049700000000, 0.0000071800000000, -0.0000366500000000 ] - [ -0.0000048500000000, -0.0000075900000000, 0.0000343100000000 ] - [ 0.0001309400000000, -0.0001910200000000, 0.0003587300000000 ] - [ 0.0001309100000000, 0.0001925000000000, -0.0003542500000000 ] - [ -0.0002011700000000, 0.0000006600000000, 0.0000032700000000 ] - [ 0.0000448100000000, 0.0000001000000000, 0.0000029600000000 ] - [ 0.0000433600000000, 0.0000112500000000, -0.0001731000000000 ] - [ 0.0000431200000000, -0.0000111100000000, 0.0001794400000000 ] - [ 0.0000626600000000, 0.0000004300000000, 0.0000030400000000 ] - [ -0.0000717600000000, 0.0000002200000000, 0.0000031900000000 ] - [ -0.0017673000000000, 0.0000025900000000, -0.0562271900000000 ] - [ 0.0003687300000000, 0.0000005600000000, -0.0562314900000000 ] - [ 0.0000192200000000, -0.0002014000000000, -0.0562311800000000 ] - [ 0.0000189500000000, 0.0002025500000000, -0.0562303400000000 ] - [ -0.0013563000000000, -0.0000014800000000, -0.0562322800000000 ] - [ 0.0006011200000000, 0.0000004000000000, -0.0562307300000000 ] - [ -0.0000367700000000, -0.0003675600000000, -0.0565934100000000 ] - [ -0.0000361100000000, 0.0003691600000000, -0.0558674000000000 ] - [ 0.0012083300000000, -0.0016675600000000, 0.0547410300000000 ] - [ 0.0012094800000000, 0.0016812600000000, 0.0577337400000000 ] - [ -0.0016911900000000, 0.0000030000000000, 0.0562334400000000 ] - [ 0.0002593700000000, -0.0000004500000000, 0.0562331100000000 ] - [ -0.0000439200000000, 0.0000619400000000, 0.0561439100000000 ] - [ -0.0000447000000000, -0.0000624000000000, 0.0563224300000000 ] - [ 0.0000636500000000, 0.0000002000000000, 0.0562334200000000 ] - [ -0.0000576100000000, -0.0000005900000000, 0.0562330300000000 ] - [ 0.0002093100000000, -0.0000653000000000, 0.0001270700000000 ] - [ -0.0000702800000000, 0.0000234000000000, -0.0000234500000000 ] - [ -0.0000294600000000, 0.0000288800000000, -0.0000241700000000 ] - [ 0.0000065400000000, -0.0000253400000000, 0.0000183200000000 ] - [ 0.0004737000000000, -0.0001115900000000, 0.0001940500000000 ] - [ -0.0003927000000000, 0.0000986900000000, -0.0003720400000000 ] - [ 0.0001441000000000, -0.0000328400000000, 0.0000731300000000 ] - [ -0.0000123400000000, -0.0000344300000000, 0.0000016000000000 ] - [ 0.0000963800000000, -0.0000007400000000, 0.0000004600000000 ] - [ -0.0000373200000000, 0.0000001700000000, 0.0000010900000000 ] - [ -0.0000045600000000, 0.0000329600000000, 0.0000005100000000 ] - [ -0.0000046700000000, -0.0000335300000000, 0.0000012100000000 ] - [ 0.0002809100000000, 0.0000001500000000, 0.0000009700000000 ] - [ -0.0000719800000000, 0.0000000400000000, 0.0000009300000000 ] - [ -0.0000669400000000, 0.0005295700000000, 0.0004449000000000 ] - [ -0.0000669900000000, -0.0005321000000000, -0.0004450000000000 ] - [ -0.0000708000000000, -0.0000231500000000, 0.0000256300000000 ] - [ 0.0002098700000000, 0.0000654400000000, -0.0001257300000000 ] - [ -0.0000291200000000, -0.0000289400000000, 0.0000258600000000 ] - [ 0.0000066200000000, 0.0000253300000000, -0.0000165900000000 ] - [ -0.0003930500000000, -0.0000994900000000, 0.0003736100000000 ] - [ 0.0004822000000000, 0.0001159900000000, -0.0001812200000000 ] - [ 0.0001437300000000, 0.0000325800000000, -0.0000710600000000 ] - [ -0.0000121300000000, 0.0000345900000000, 0.0000002200000000 ] - [ 0.0018534600000000, -0.0010084900000000, 0.0121380600000000 ] - [ 0.0019174300000000, -0.0010615900000000, 0.0118790400000000 ] - [ 0.0029025900000000, -0.0013379100000000, 0.0125236400000000 ] - [ 0.0019576900000000, -0.0011299200000000, 0.0121063500000000 ] - [ 0.0021395400000000, -0.0012426900000000, 0.0122254100000000 ] - [ 0.0020534800000000, -0.0011899400000000, 0.0121511500000000 ] - [ 0.0020531700000000, -0.0011889700000000, 0.0121571800000000 ] - [ 0.0021052000000000, -0.0012169400000000, 0.0121895800000000 ] - [ 0.0003050100000000, 0.0033988800000000, 0.0128137100000000 ] - [ 0.0003648300000000, 0.0014138100000000, 0.0115236100000000 ] - [ 0.0001085700000000, 0.0024097100000000, 0.0121708800000000 ] - [ 0.0000014100000000, 0.0024102900000000, 0.0121713300000000 ] - [ -0.0000059000000000, 0.0024096600000000, 0.0121773300000000 ] - [ -0.0000058900000000, 0.0024106700000000, 0.0121649200000000 ] - [ -0.0000117100000000, 0.0024102100000000, 0.0121709000000000 ] - [ -0.0000017600000000, 0.0024105100000000, 0.0121712600000000 ] - [ -0.0022669200000000, -0.0013386400000000, 0.0124626000000000 ] - [ -0.0023217800000000, -0.0014034900000000, 0.0122025500000000 ] - [ -0.0012643400000000, -0.0010882700000000, 0.0118171600000000 ] - [ -0.0022178400000000, -0.0012810600000000, 0.0122349500000000 ] - [ -0.0021224400000000, -0.0012215500000000, 0.0121901400000000 ] - [ -0.0020365800000000, -0.0011689500000000, 0.0121155900000000 ] - [ -0.0021226100000000, -0.0012223900000000, 0.0121839600000000 ] - [ -0.0020708700000000, -0.0011944900000000, 0.0121514900000000 ] - [ 0.0029258200000000, 0.0015383900000000, -0.0123792600000000 ] - [ 0.0019032200000000, 0.0011455900000000, -0.0120580000000000 ] - [ 0.0021093600000000, 0.0012544000000000, -0.0121986400000000 ] - [ 0.0020308600000000, 0.0011397900000000, -0.0121104300000000 ] - [ 0.0023628800000000, 0.0012961600000000, -0.0122899000000000 ] - [ 0.0019107600000000, 0.0011285200000000, -0.0120868200000000 ] - [ 0.0020271400000000, 0.0012025900000000, -0.0121332200000000 ] - [ 0.0021721500000000, 0.0012427700000000, -0.0122301700000000 ] - [ 0.0002612600000000, -0.0024115200000000, -0.0121703800000000 ] - [ -0.0000634500000000, -0.0024102800000000, -0.0121691900000000 ] - [ -0.0000122500000000, -0.0023031000000000, -0.0121173100000000 ] - [ -0.0000122600000000, -0.0025178000000000, -0.0122216200000000 ] - [ 0.0001180700000000, -0.0024100700000000, -0.0121691900000000 ] - [ -0.0000559600000000, -0.0024105100000000, -0.0121694000000000 ] - [ -0.0000121100000000, -0.0021271200000000, -0.0120261900000000 ] - [ -0.0000118100000000, -0.0026942500000000, -0.0123131600000000 ] - [ -0.0012409100000000, 0.0008679100000000, -0.0119724100000000 ] - [ -0.0022720000000000, 0.0012657700000000, -0.0122789200000000 ] - [ -0.0021452100000000, 0.0012716700000000, -0.0122271500000000 ] - [ -0.0020664400000000, 0.0011569400000000, -0.0121387800000000 ] - [ -0.0018133300000000, 0.0011158500000000, -0.0120476800000000 ] - [ -0.0022649500000000, 0.0012830400000000, -0.0122507400000000 ] - [ -0.0020038600000000, 0.0011689300000000, -0.0121074400000000 ] - [ -0.0021491300000000, 0.0012090400000000, -0.0122044400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001766700000000, 0.0001020000000000, 0.0002021000000000 ] - [ -0.0001766700000000, 0.0001020000000000, 0.0002021000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000183300000000 ] - [ 0.0000000000000000, -0.0002040000000000, 0.0002021000000000 ] - [ -0.0003515200000000, -0.0002029500000000, 0.0000177000000000 ] - [ 0.0003515200000000, -0.0002029500000000, 0.0000177000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000619600000000 ] - [ 0.0000000000000000, 0.0004059000000000, 0.0000177000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062194900000000 ] - [ 0.0000000000000000, -0.0000636500000000, -0.0001069000000000 ] - [ 0.0000551200000000, 0.0000318300000000, -0.0001069000000000 ] - [ -0.0000551200000000, 0.0000318300000000, -0.0001069000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003466600000000 ] - [ 0.0000000000000000, 0.0000409000000000, 0.0001176400000000 ] - [ -0.0000354200000000, -0.0000204500000000, 0.0001176400000000 ] - [ 0.0000354200000000, -0.0000204500000000, 0.0001176400000000 ] - [ 0.0003557400000000, -0.0002053900000000, -0.0000873600000000 ] - [ -0.0003557400000000, -0.0002053900000000, -0.0000873600000000 ] - [ 0.0000000000000000, 0.0004107800000000, -0.0000873600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000472300000000 ] - [ -0.0001764900000000, 0.0001019000000000, 0.0003000400000000 ] - [ 0.0001764900000000, 0.0001019000000000, 0.0003000400000000 ] - [ 0.0000000000000000, -0.0002038000000000, 0.0003000400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000858300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0531932500000000 ] - [ 0.0000000000000000, -0.0001194100000000, -0.0561604000000000 ] - [ 0.0001034100000000, 0.0000597000000000, -0.0561604000000000 ] - [ -0.0001034100000000, 0.0000597000000000, -0.0561604000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0542680700000000 ] - [ 0.0000000000000000, -0.0000110900000000, -0.0560632600000000 ] - [ 0.0000096000000000, 0.0000055400000000, -0.0560632600000000 ] - [ -0.0000096000000000, 0.0000055400000000, -0.0560632600000000 ] - [ -0.0008679300000000, 0.0005011000000000, 0.0551810300000000 ] - [ 0.0008679300000000, 0.0005011000000000, 0.0551810300000000 ] - [ 0.0000000000000000, -0.0010022000000000, 0.0551810300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0560626500000000 ] - [ 0.0003276000000000, -0.0001891400000000, 0.0568164100000000 ] - [ -0.0003276000000000, -0.0001891400000000, 0.0568164100000000 ] - [ 0.0000000000000000, 0.0003782800000000, 0.0568164100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0564025200000000 ] - [ -0.0004094300000000, 0.0002363800000000, -0.0005457300000000 ] - [ 0.0000055600000000, 0.0000252200000000, -0.0000336900000000 ] - [ -0.0000190700000000, -0.0000174200000000, -0.0000336900000000 ] - [ -0.0000122900000000, 0.0000071000000000, -0.0000073000000000 ] - [ 0.0000238700000000, -0.0000137800000000, 0.0004408700000000 ] - [ -0.0000776400000000, -0.0000128600000000, 0.0000753700000000 ] - [ -0.0000276900000000, 0.0000736600000000, 0.0000753700000000 ] - [ 0.0000177000000000, -0.0000102200000000, 0.0000355600000000 ] - [ 0.0000000000000000, -0.0004727700000000, -0.0005457300000000 ] - [ 0.0000000000000000, -0.0000141900000000, -0.0000073000000000 ] - [ -0.0000246200000000, -0.0000078000000000, -0.0000336900000000 ] - [ 0.0000246200000000, -0.0000078000000000, -0.0000336900000000 ] - [ 0.0000000000000000, 0.0000275700000000, 0.0004408700000000 ] - [ 0.0000000000000000, 0.0000204300000000, 0.0000355600000000 ] - [ 0.0000499500000000, -0.0000608100000000, 0.0000753700000000 ] - [ -0.0000499500000000, -0.0000608100000000, 0.0000753700000000 ] - [ -0.0000055600000000, 0.0000252200000000, -0.0000336900000000 ] - [ 0.0004094300000000, 0.0002363800000000, -0.0005457300000000 ] - [ 0.0000190700000000, -0.0000174200000000, -0.0000336900000000 ] - [ 0.0000122900000000, 0.0000071000000000, -0.0000073000000000 ] - [ 0.0000776400000000, -0.0000128600000000, 0.0000753700000000 ] - [ -0.0000238700000000, -0.0000137800000000, 0.0004408700000000 ] - [ 0.0000276900000000, 0.0000736600000000, 0.0000753700000000 ] - [ -0.0000177000000000, -0.0000102200000000, 0.0000355600000000 ] - [ 0.0023981500000000, -0.0013845700000000, 0.0124513700000000 ] - [ 0.0021319000000000, -0.0013592000000000, 0.0125194900000000 ] - [ 0.0022430500000000, -0.0011666800000000, 0.0125194900000000 ] - [ 0.0021138800000000, -0.0012204500000000, 0.0122494600000000 ] - [ 0.0018420500000000, -0.0010635100000000, 0.0119677800000000 ] - [ 0.0020001200000000, -0.0011411600000000, 0.0120517600000000 ] - [ 0.0019883300000000, -0.0011615700000000, 0.0120517600000000 ] - [ 0.0020634700000000, -0.0011913400000000, 0.0121274200000000 ] - [ 0.0001111500000000, 0.0025258800000000, 0.0125194900000000 ] - [ -0.0001111500000000, 0.0025258800000000, 0.0125194900000000 ] - [ 0.0000000000000000, 0.0027691500000000, 0.0124513700000000 ] - [ 0.0000000000000000, 0.0024409000000000, 0.0122494600000000 ] - [ -0.0000117900000000, 0.0023027300000000, 0.0120517600000000 ] - [ 0.0000117900000000, 0.0023027300000000, 0.0120517600000000 ] - [ 0.0000000000000000, 0.0021270100000000, 0.0119677800000000 ] - [ 0.0000000000000000, 0.0023826800000000, 0.0121274200000000 ] - [ -0.0021319000000000, -0.0013592000000000, 0.0125194900000000 ] - [ -0.0023981500000000, -0.0013845700000000, 0.0124513700000000 ] - [ -0.0022430500000000, -0.0011666800000000, 0.0125194900000000 ] - [ -0.0021138800000000, -0.0012204500000000, 0.0122494600000000 ] - [ -0.0020001200000000, -0.0011411600000000, 0.0120517600000000 ] - [ -0.0018420500000000, -0.0010635100000000, 0.0119677800000000 ] - [ -0.0019883300000000, -0.0011615700000000, 0.0120517600000000 ] - [ -0.0020634700000000, -0.0011913400000000, 0.0121274200000000 ] - [ 0.0026449200000000, 0.0015270400000000, -0.0123919900000000 ] - [ 0.0021424200000000, 0.0012307900000000, -0.0121467400000000 ] - [ 0.0020353300000000, 0.0011751000000000, -0.0121021700000000 ] - [ 0.0021371100000000, 0.0012400000000000, -0.0121467400000000 ] - [ 0.0023068700000000, 0.0013318700000000, -0.0124852000000000 ] - [ 0.0020888700000000, 0.0012244400000000, -0.0122080600000000 ] - [ 0.0021327400000000, 0.0012313400000000, -0.0122110800000000 ] - [ 0.0021048300000000, 0.0011967900000000, -0.0122080600000000 ] - [ 0.0000000000000000, -0.0030540900000000, -0.0123919900000000 ] - [ 0.0000000000000000, -0.0023502000000000, -0.0121021700000000 ] - [ 0.0000053200000000, -0.0024707900000000, -0.0121467400000000 ] - [ -0.0000053200000000, -0.0024707900000000, -0.0121467400000000 ] - [ 0.0000000000000000, -0.0026637400000000, -0.0124852000000000 ] - [ 0.0000000000000000, -0.0024626800000000, -0.0122110800000000 ] - [ -0.0000159700000000, -0.0024212300000000, -0.0122080600000000 ] - [ 0.0000159700000000, -0.0024212300000000, -0.0122080600000000 ] - [ -0.0026449200000000, 0.0015270400000000, -0.0123919900000000 ] - [ -0.0021424200000000, 0.0012307900000000, -0.0121467400000000 ] - [ -0.0021371100000000, 0.0012400000000000, -0.0121467400000000 ] - [ -0.0020353300000000, 0.0011751000000000, -0.0121021700000000 ] - [ -0.0023068700000000, 0.0013318700000000, -0.0124852000000000 ] - [ -0.0020888700000000, 0.0012244400000000, -0.0122080600000000 ] - [ -0.0021048300000000, 0.0011967900000000, -0.0122080600000000 ] - [ -0.0021327400000000, 0.0012313400000000, -0.0122110800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001771000000000, -0.0001022500000000, -0.0002033700000000 ] - [ 0.0001771000000000, -0.0001022500000000, -0.0002033700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000175100000000 ] - [ 0.0000000000000000, 0.0002045000000000, -0.0002033700000000 ] - [ 0.0003501900000000, 0.0002021900000000, -0.0000193700000000 ] - [ -0.0003501900000000, 0.0002021900000000, -0.0000193700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000632100000000 ] - [ 0.0000000000000000, -0.0004043700000000, -0.0000193700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063368400000000 ] - [ 0.0000000000000000, 0.0000637200000000, 0.0001025800000000 ] - [ -0.0000551900000000, -0.0000318600000000, 0.0001025800000000 ] - [ 0.0000551900000000, -0.0000318600000000, 0.0001025800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003518900000000 ] - [ 0.0000000000000000, -0.0000410600000000, -0.0001222100000000 ] - [ 0.0000355600000000, 0.0000205300000000, -0.0001222100000000 ] - [ -0.0000355600000000, 0.0000205300000000, -0.0001222100000000 ] - [ -0.0003571400000000, 0.0002062000000000, 0.0000905300000000 ] - [ 0.0003571400000000, 0.0002062000000000, 0.0000905300000000 ] - [ 0.0000000000000000, -0.0004123900000000, 0.0000905300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000496800000000 ] - [ 0.0001761900000000, -0.0001017200000000, -0.0002977900000000 ] - [ -0.0001761900000000, -0.0001017200000000, -0.0002977900000000 ] - [ 0.0000000000000000, 0.0002034500000000, -0.0002977900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000838500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0592899200000000 ] - [ 0.0000000000000000, 0.0001190600000000, -0.0563031600000000 ] - [ -0.0001031100000000, -0.0000595300000000, -0.0563031600000000 ] - [ 0.0001031100000000, -0.0000595300000000, -0.0563031600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0581859700000000 ] - [ 0.0000000000000000, 0.0000117500000000, -0.0564023100000000 ] - [ -0.0000101700000000, -0.0000058700000000, -0.0564023100000000 ] - [ 0.0000101700000000, -0.0000058700000000, -0.0564023100000000 ] - [ 0.0008686400000000, -0.0005015100000000, 0.0572702400000000 ] - [ -0.0008686400000000, -0.0005015100000000, 0.0572702400000000 ] - [ 0.0000000000000000, 0.0010030100000000, 0.0572702400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0563981900000000 ] - [ -0.0003285600000000, 0.0001897000000000, 0.0556446700000000 ] - [ 0.0003285600000000, 0.0001897000000000, 0.0556446700000000 ] - [ 0.0000000000000000, -0.0003793900000000, 0.0556446700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0560592700000000 ] - [ 0.0004102500000000, -0.0002368600000000, 0.0005461400000000 ] - [ -0.0000059000000000, -0.0000248900000000, 0.0000323400000000 ] - [ 0.0000186000000000, 0.0000175500000000, 0.0000323400000000 ] - [ 0.0000123000000000, -0.0000071000000000, 0.0000061400000000 ] - [ -0.0000424000000000, 0.0000244800000000, -0.0004081600000000 ] - [ 0.0000783600000000, 0.0000122200000000, -0.0000750000000000 ] - [ 0.0000285900000000, -0.0000739700000000, -0.0000750000000000 ] - [ -0.0000177300000000, 0.0000102400000000, -0.0000363100000000 ] - [ 0.0000000000000000, 0.0004737200000000, 0.0005461400000000 ] - [ 0.0000000000000000, 0.0000142000000000, 0.0000061400000000 ] - [ 0.0000245100000000, 0.0000073400000000, 0.0000323400000000 ] - [ -0.0000245100000000, 0.0000073400000000, 0.0000323400000000 ] - [ 0.0000000000000000, -0.0000489600000000, -0.0004081600000000 ] - [ 0.0000000000000000, -0.0000204700000000, -0.0000363100000000 ] - [ -0.0000497600000000, 0.0000617500000000, -0.0000750000000000 ] - [ 0.0000497600000000, 0.0000617500000000, -0.0000750000000000 ] - [ 0.0000059000000000, -0.0000248900000000, 0.0000323400000000 ] - [ -0.0004102500000000, -0.0002368600000000, 0.0005461400000000 ] - [ -0.0000186000000000, 0.0000175500000000, 0.0000323400000000 ] - [ -0.0000123000000000, -0.0000071000000000, 0.0000061400000000 ] - [ -0.0000783600000000, 0.0000122200000000, -0.0000750000000000 ] - [ 0.0000424000000000, 0.0000244800000000, -0.0004081600000000 ] - [ -0.0000285900000000, -0.0000739700000000, -0.0000750000000000 ] - [ 0.0000177300000000, 0.0000102400000000, -0.0000363100000000 ] - [ 0.0017797700000000, -0.0010275500000000, 0.0118891700000000 ] - [ 0.0020469000000000, -0.0010538700000000, 0.0118220700000000 ] - [ 0.0019361200000000, -0.0012457300000000, 0.0118220700000000 ] - [ 0.0020631200000000, -0.0011911400000000, 0.0120901800000000 ] - [ 0.0023360100000000, -0.0013487000000000, 0.0123720700000000 ] - [ 0.0021767200000000, -0.0012705100000000, 0.0122878000000000 ] - [ 0.0021886600000000, -0.0012498400000000, 0.0122878000000000 ] - [ 0.0021135500000000, -0.0012202600000000, 0.0122121800000000 ] - [ -0.0001107700000000, 0.0022996000000000, 0.0118220700000000 ] - [ 0.0001107700000000, 0.0022996000000000, 0.0118220700000000 ] - [ 0.0000000000000000, 0.0020551000000000, 0.0118891700000000 ] - [ 0.0000000000000000, 0.0023822800000000, 0.0120901800000000 ] - [ 0.0000119300000000, 0.0025203500000000, 0.0122878000000000 ] - [ -0.0000119300000000, 0.0025203500000000, 0.0122878000000000 ] - [ 0.0000000000000000, 0.0026973900000000, 0.0123720700000000 ] - [ 0.0000000000000000, 0.0024405200000000, 0.0122121800000000 ] - [ -0.0020469000000000, -0.0010538700000000, 0.0118220700000000 ] - [ -0.0017797700000000, -0.0010275500000000, 0.0118891700000000 ] - [ -0.0019361200000000, -0.0012457300000000, 0.0118220700000000 ] - [ -0.0020631200000000, -0.0011911400000000, 0.0120901800000000 ] - [ -0.0021767200000000, -0.0012705100000000, 0.0122878000000000 ] - [ -0.0023360100000000, -0.0013487000000000, 0.0123720700000000 ] - [ -0.0021886600000000, -0.0012498400000000, 0.0122878000000000 ] - [ -0.0021135500000000, -0.0012202600000000, 0.0122121800000000 ] - [ 0.0015118600000000, 0.0008728700000000, -0.0119783000000000 ] - [ 0.0020342600000000, 0.0011808300000000, -0.0121951900000000 ] - [ 0.0021414500000000, 0.0012363700000000, -0.0122395800000000 ] - [ 0.0020397600000000, 0.0011713000000000, -0.0121951900000000 ] - [ 0.0018699900000000, 0.0010796400000000, -0.0118566900000000 ] - [ 0.0020873300000000, 0.0011866500000000, -0.0121330800000000 ] - [ 0.0020438500000000, 0.0011800100000000, -0.0121301200000000 ] - [ 0.0020713300000000, 0.0012143600000000, -0.0121330800000000 ] - [ 0.0000000000000000, -0.0017457500000000, -0.0119783000000000 ] - [ 0.0000000000000000, -0.0024727300000000, -0.0122395800000000 ] - [ -0.0000055000000000, -0.0023521400000000, -0.0121951900000000 ] - [ 0.0000055000000000, -0.0023521400000000, -0.0121951900000000 ] - [ 0.0000000000000000, -0.0021592700000000, -0.0118566900000000 ] - [ 0.0000000000000000, -0.0023600300000000, -0.0121301200000000 ] - [ 0.0000160000000000, -0.0024010100000000, -0.0121330800000000 ] - [ -0.0000160000000000, -0.0024010100000000, -0.0121330800000000 ] - [ -0.0015118600000000, 0.0008728700000000, -0.0119783000000000 ] - [ -0.0020342600000000, 0.0011808300000000, -0.0121951900000000 ] - [ -0.0020397600000000, 0.0011713000000000, -0.0121951900000000 ] - [ -0.0021414500000000, 0.0012363700000000, -0.0122395800000000 ] - [ -0.0018699900000000, 0.0010796400000000, -0.0118566900000000 ] - [ -0.0020873300000000, 0.0011866500000000, -0.0121330800000000 ] - [ -0.0020713300000000, 0.0012143600000000, -0.0121330800000000 ] - [ -0.0020438500000000, 0.0011800100000000, -0.0121301200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011426100000000, 0.0013756100000000, 0.0011541600000000 ] - [ 0.0011501100000000, -0.0013846000000000, -0.0011587300000000 ] - [ 0.0005197300000000, 0.0000004000000000, -0.0000013700000000 ] - [ -0.0012440100000000, 0.0000042200000000, 0.0000020400000000 ] - [ 0.0000338600000000, 0.0000957300000000, -0.0001880000000000 ] - [ 0.0000344600000000, -0.0000955600000000, 0.0001886900000000 ] - [ 0.0001492000000000, -0.0000001600000000, 0.0000003100000000 ] - [ -0.0001315000000000, 0.0000000600000000, -0.0000001700000000 ] - [ -0.0017592700000000, 0.0000021400000000, -0.0000012100000000 ] - [ 0.0003768000000000, -0.0000002000000000, -0.0000012200000000 ] - [ 0.0000263400000000, -0.0002030300000000, 0.0001016500000000 ] - [ 0.0000256800000000, 0.0002018900000000, -0.0001049400000000 ] - [ -0.0013486600000000, -0.0000030100000000, -0.0000061600000000 ] - [ 0.0006093300000000, 0.0000007600000000, -0.0000021400000000 ] - [ -0.0000304400000000, -0.0003690900000000, 0.0000078900000000 ] - [ -0.0000282800000000, 0.0003684600000000, -0.0000119700000000 ] - [ 0.0012109600000000, -0.0016704500000000, -0.0008627800000000 ] - [ 0.0012178800000000, 0.0016791000000000, 0.0008739800000000 ] - [ -0.0016863300000000, -0.0000017900000000, 0.0000007000000000 ] - [ 0.0002639600000000, -0.0000001100000000, 0.0000019000000000 ] - [ -0.0000389500000000, 0.0000628800000000, 0.0003302100000000 ] - [ -0.0000377000000000, -0.0000621500000000, -0.0003267700000000 ] - [ 0.0000700300000000, -0.0000002300000000, 0.0000023200000000 ] - [ -0.0000523100000000, 0.0000003100000000, 0.0000013500000000 ] - [ -0.0652174000000000, 0.0002746700000000, -0.0565143600000000 ] - [ 0.0032736800000000, -0.0000019900000000, -0.0562282500000000 ] - [ -0.0005002300000000, -0.0021790700000000, -0.0580278800000000 ] - [ -0.0005022400000000, 0.0021804600000000, -0.0544312600000000 ] - [ -0.0004054500000000, 0.0000005300000000, -0.0562311800000000 ] - [ 0.0004687700000000, 0.0000020100000000, -0.0562305800000000 ] - [ -0.0001462700000000, -0.0003553000000000, -0.0562944800000000 ] - [ -0.0001442400000000, 0.0003541000000000, -0.0561653800000000 ] - [ -0.0003515900000000, -0.0013695800000000, 0.0554422600000000 ] - [ -0.0003528100000000, 0.0013708000000000, 0.0570208100000000 ] - [ -0.0027253700000000, -0.0000021200000000, 0.0562341700000000 ] - [ 0.0002871900000000, -0.0000008200000000, 0.0562320200000000 ] - [ 0.0059064900000000, -0.0030794000000000, 0.0602449700000000 ] - [ 0.0059050000000000, 0.0030758100000000, 0.0522230500000000 ] - [ 0.0005753800000000, 0.0000136800000000, 0.0562405400000000 ] - [ 0.0003691000000000, -0.0000005900000000, 0.0562300000000000 ] - [ 0.0056922500000000, -0.0022187600000000, 0.0026149000000000 ] - [ -0.0012958800000000, 0.0003916600000000, -0.0007379700000000 ] - [ 0.0001057000000000, 0.0000790600000000, 0.0000858800000000 ] - [ -0.0000528000000000, -0.0001536900000000, -0.0000688900000000 ] - [ 0.0001854100000000, -0.0000475300000000, 0.0001309400000000 ] - [ -0.0001649700000000, -0.0000271900000000, -0.0001929300000000 ] - [ 0.0003086000000000, -0.0000351300000000, 0.0000613800000000 ] - [ 0.0000325700000000, -0.0000637400000000, 0.0000820200000000 ] - [ 0.0018434800000000, 0.0000147800000000, 0.0000084200000000 ] - [ -0.0003192000000000, 0.0000003800000000, 0.0000002300000000 ] - [ -0.0001838700000000, 0.0013650400000000, 0.0008253900000000 ] - [ -0.0001877400000000, -0.0013697000000000, -0.0008231000000000 ] - [ 0.0001032300000000, -0.0000003000000000, -0.0000004800000000 ] - [ -0.0000779000000000, -0.0000006100000000, -0.0000004800000000 ] - [ 0.0000176600000000, 0.0004150700000000, 0.0002553000000000 ] - [ 0.0000177700000000, -0.0004143700000000, -0.0002551200000000 ] - [ -0.0012886600000000, -0.0003926200000000, 0.0007399600000000 ] - [ 0.0059450800000000, 0.0023720100000000, -0.0028532100000000 ] - [ 0.0001051500000000, -0.0000779500000000, -0.0000846200000000 ] - [ -0.0000529500000000, 0.0001538300000000, 0.0000689200000000 ] - [ -0.0001655700000000, 0.0000268700000000, 0.0001932800000000 ] - [ 0.0001853800000000, 0.0000473700000000, -0.0001308800000000 ] - [ 0.0003088800000000, 0.0000356400000000, -0.0000627600000000 ] - [ 0.0000335500000000, 0.0000644200000000, -0.0000829400000000 ] - [ 0.0020354200000000, -0.0011325400000000, 0.0122794700000000 ] - [ 0.0024315600000000, -0.0013456900000000, 0.0123484400000000 ] - [ 0.0031769100000000, -0.0019017400000000, 0.0130085000000000 ] - [ 0.0019665900000000, -0.0011489200000000, 0.0120967200000000 ] - [ -0.0002099100000000, -0.0001002900000000, 0.0103782900000000 ] - [ 0.0020172000000000, -0.0015865200000000, 0.0126810400000000 ] - [ 0.0022526300000000, -0.0012439400000000, 0.0122763800000000 ] - [ 0.0019217900000000, -0.0010955600000000, 0.0121809100000000 ] - [ -0.0000076600000000, 0.0033376200000000, 0.0128328400000000 ] - [ -0.0000118000000000, 0.0014844600000000, 0.0115032600000000 ] - [ 0.0000749500000000, 0.0024112300000000, 0.0121704700000000 ] - [ -0.0000223700000000, 0.0024109000000000, 0.0121705000000000 ] - [ -0.0003110300000000, 0.0024385100000000, 0.0117682800000000 ] - [ -0.0003148100000000, 0.0023785500000000, 0.0125750900000000 ] - [ -0.0003826100000000, 0.0024039200000000, 0.0121662600000000 ] - [ 0.0000252000000000, 0.0024113500000000, 0.0121710800000000 ] - [ -0.0017469300000000, -0.0010687000000000, 0.0119904100000000 ] - [ -0.0021419700000000, -0.0012798600000000, 0.0120599500000000 ] - [ -0.0010002300000000, -0.0005030100000000, 0.0113209600000000 ] - [ -0.0022095600000000, -0.0012626800000000, 0.0122426400000000 ] - [ -0.0021506400000000, -0.0008265900000000, 0.0116616700000000 ] - [ -0.0043684000000000, -0.0023010700000000, 0.0139482300000000 ] - [ -0.0019229400000000, -0.0011666100000000, 0.0120639600000000 ] - [ -0.0022554700000000, -0.0013166300000000, 0.0121601700000000 ] - [ 0.0229267600000000, 0.0105806600000000, -0.0252925200000000 ] - [ 0.0009171400000000, 0.0005443300000000, -0.0113899000000000 ] - [ 0.0021106200000000, 0.0014012600000000, -0.0121513400000000 ] - [ 0.0023055300000000, 0.0011920100000000, -0.0123193700000000 ] - [ 0.0022608100000000, 0.0012738300000000, -0.0122414300000000 ] - [ 0.0018888500000000, 0.0011468000000000, -0.0120583800000000 ] - [ 0.0021596800000000, 0.0012827600000000, -0.0122459100000000 ] - [ 0.0021679100000000, 0.0011850100000000, -0.0121381800000000 ] - [ 0.0045521500000000, -0.0024497200000000, -0.0121979300000000 ] - [ -0.0003168800000000, -0.0024111000000000, -0.0121707100000000 ] - [ 0.0001060600000000, -0.0008828500000000, -0.0112411300000000 ] - [ 0.0001104100000000, -0.0039358000000000, -0.0131021300000000 ] - [ 0.0000545700000000, -0.0024113200000000, -0.0121704300000000 ] - [ -0.0000624100000000, -0.0024119900000000, -0.0121708900000000 ] - [ 0.0000088600000000, -0.0021501500000000, -0.0120908700000000 ] - [ 0.0000087100000000, -0.0026716400000000, -0.0122504600000000 ] - [ 0.0193785900000000, -0.0085891200000000, 0.0014998800000000 ] - [ -0.0032592700000000, 0.0018710400000000, -0.0129539600000000 ] - [ -0.0018730300000000, 0.0012191200000000, -0.0120225800000000 ] - [ -0.0020666400000000, 0.0010105700000000, -0.0121887600000000 ] - [ -0.0019166400000000, 0.0011387700000000, -0.0120981000000000 ] - [ -0.0022877900000000, 0.0012651200000000, -0.0122812800000000 ] - [ -0.0020092000000000, 0.0012270100000000, -0.0122017200000000 ] - [ -0.0020194200000000, 0.0011303400000000, -0.0120948400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006946000000000, 0.0004010300000000, -0.0013176300000000 ] - [ -0.0006946000000000, 0.0004010300000000, -0.0013176300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005877500000000 ] - [ 0.0000000000000000, -0.0008020600000000, -0.0013176300000000 ] - [ -0.0000830500000000, -0.0000479500000000, 0.0002589000000000 ] - [ 0.0000830500000000, -0.0000479500000000, 0.0002589000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002114300000000 ] - [ 0.0000000000000000, 0.0000958900000000, 0.0002589000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030329500000000 ] - [ 0.0000000000000000, 0.0000005700000000, 0.0000514000000000 ] - [ -0.0000004900000000, -0.0000002800000000, 0.0000514000000000 ] - [ 0.0000004900000000, -0.0000002800000000, 0.0000514000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019281100000000 ] - [ 0.0000000000000000, 0.0004195500000000, 0.0001488700000000 ] - [ -0.0003633400000000, -0.0002097800000000, 0.0001488700000000 ] - [ 0.0003633400000000, -0.0002097800000000, 0.0001488700000000 ] - [ -0.0014972100000000, 0.0008644200000000, -0.0010530500000000 ] - [ 0.0014972100000000, 0.0008644200000000, -0.0010530500000000 ] - [ 0.0000000000000000, -0.0017288300000000, -0.0010530500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001777900000000 ] - [ -0.0000893000000000, 0.0000515600000000, 0.0005752800000000 ] - [ 0.0000893000000000, 0.0000515600000000, 0.0005752800000000 ] - [ 0.0000000000000000, -0.0001031200000000, 0.0005752800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001589800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1204589000000000 ] - [ 0.0000000000000000, 0.0020746200000000, -0.0600340000000000 ] - [ -0.0017966800000000, -0.0010373100000000, -0.0600340000000000 ] - [ 0.0017966800000000, -0.0010373100000000, -0.0600340000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0548589800000000 ] - [ 0.0000000000000000, 0.0000759400000000, -0.0549988600000000 ] - [ -0.0000657700000000, -0.0000379700000000, -0.0549988600000000 ] - [ 0.0000657700000000, -0.0000379700000000, -0.0549988600000000 ] - [ -0.0007886100000000, 0.0004553000000000, 0.0577563100000000 ] - [ 0.0007886100000000, 0.0004553000000000, 0.0577563100000000 ] - [ 0.0000000000000000, -0.0009106100000000, 0.0577563100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0570128900000000 ] - [ 0.0040115200000000, -0.0023160500000000, 0.0597568700000000 ] - [ -0.0040115200000000, -0.0023160500000000, 0.0597568700000000 ] - [ 0.0000000000000000, 0.0046321000000000, 0.0597568700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0556918300000000 ] - [ 0.0035946500000000, -0.0020753700000000, 0.0043434700000000 ] - [ 0.0010830800000000, -0.0004986100000000, 0.0010275300000000 ] - [ 0.0009733500000000, -0.0006886700000000, 0.0010275300000000 ] - [ 0.0000786900000000, -0.0000454300000000, 0.0003203100000000 ] - [ -0.0001268400000000, 0.0000732300000000, -0.0005189300000000 ] - [ -0.0004284700000000, 0.0001573100000000, -0.0005812700000000 ] - [ -0.0003504700000000, 0.0002924100000000, -0.0005812700000000 ] - [ -0.0002056300000000, 0.0001187200000000, -0.0003165100000000 ] - [ 0.0000000000000000, 0.0041507500000000, 0.0043434700000000 ] - [ 0.0000000000000000, 0.0000908600000000, 0.0003203100000000 ] - [ -0.0001097300000000, 0.0011872800000000, 0.0010275300000000 ] - [ 0.0001097300000000, 0.0011872800000000, 0.0010275300000000 ] - [ 0.0000000000000000, -0.0001464700000000, -0.0005189300000000 ] - [ 0.0000000000000000, -0.0002374400000000, -0.0003165100000000 ] - [ 0.0000780000000000, -0.0004497200000000, -0.0005812700000000 ] - [ -0.0000780000000000, -0.0004497200000000, -0.0005812700000000 ] - [ -0.0010830800000000, -0.0004986100000000, 0.0010275300000000 ] - [ -0.0035946500000000, -0.0020753700000000, 0.0043434700000000 ] - [ -0.0009733500000000, -0.0006886700000000, 0.0010275300000000 ] - [ -0.0000786900000000, -0.0000454300000000, 0.0003203100000000 ] - [ 0.0004284700000000, 0.0001573100000000, -0.0005812700000000 ] - [ 0.0001268400000000, 0.0000732300000000, -0.0005189300000000 ] - [ 0.0003504700000000, 0.0002924100000000, -0.0005812700000000 ] - [ 0.0002056300000000, 0.0001187200000000, -0.0003165100000000 ] - [ 0.0021201800000000, -0.0012240900000000, 0.0120741300000000 ] - [ 0.0015047600000000, -0.0010068400000000, 0.0117573300000000 ] - [ 0.0016243300000000, -0.0007997300000000, 0.0117573300000000 ] - [ 0.0018906200000000, -0.0010915500000000, 0.0120056200000000 ] - [ 0.0008775200000000, -0.0005066300000000, 0.0105525100000000 ] - [ 0.0023111500000000, -0.0010851200000000, 0.0119984400000000 ] - [ 0.0020953100000000, -0.0014589600000000, 0.0119984400000000 ] - [ 0.0022693800000000, -0.0013102300000000, 0.0122660800000000 ] - [ 0.0001195700000000, 0.0018065800000000, 0.0117573300000000 ] - [ -0.0001195700000000, 0.0018065800000000, 0.0117573300000000 ] - [ 0.0000000000000000, 0.0024481800000000, 0.0120741300000000 ] - [ 0.0000000000000000, 0.0021831000000000, 0.0120056200000000 ] - [ -0.0002158400000000, 0.0025440700000000, 0.0119984400000000 ] - [ 0.0002158400000000, 0.0025440700000000, 0.0119984400000000 ] - [ 0.0000000000000000, 0.0010132700000000, 0.0105525100000000 ] - [ 0.0000000000000000, 0.0026204500000000, 0.0122660800000000 ] - [ -0.0015047600000000, -0.0010068400000000, 0.0117573300000000 ] - [ -0.0021201800000000, -0.0012240900000000, 0.0120741300000000 ] - [ -0.0016243300000000, -0.0007997300000000, 0.0117573300000000 ] - [ -0.0018906200000000, -0.0010915500000000, 0.0120056200000000 ] - [ -0.0023111500000000, -0.0010851200000000, 0.0119984400000000 ] - [ -0.0008775200000000, -0.0005066300000000, 0.0105525100000000 ] - [ -0.0020953100000000, -0.0014589600000000, 0.0119984400000000 ] - [ -0.0022693800000000, -0.0013102300000000, 0.0122660800000000 ] - [ -0.0112914200000000, -0.0065191100000000, 0.0031754200000000 ] - [ 0.0007843500000000, 0.0003925800000000, -0.0110666800000000 ] - [ 0.0019593700000000, 0.0011312400000000, -0.0118433700000000 ] - [ 0.0007321600000000, 0.0004829800000000, -0.0110666800000000 ] - [ 0.0023685900000000, 0.0013675100000000, -0.0125760800000000 ] - [ 0.0023995600000000, 0.0013524200000000, -0.0124967500000000 ] - [ 0.0025039000000000, 0.0014456200000000, -0.0125548500000000 ] - [ 0.0023710100000000, 0.0014018700000000, -0.0124967500000000 ] - [ 0.0000000000000000, 0.0130382100000000, 0.0031754200000000 ] - [ 0.0000000000000000, -0.0022624900000000, -0.0118433700000000 ] - [ 0.0000521900000000, -0.0008755600000000, -0.0110666800000000 ] - [ -0.0000521900000000, -0.0008755600000000, -0.0110666800000000 ] - [ 0.0000000000000000, -0.0027350100000000, -0.0125760800000000 ] - [ 0.0000000000000000, -0.0028912500000000, -0.0125548500000000 ] - [ 0.0000285500000000, -0.0027542900000000, -0.0124967500000000 ] - [ -0.0000285500000000, -0.0027542900000000, -0.0124967500000000 ] - [ 0.0112914200000000, -0.0065191100000000, 0.0031754200000000 ] - [ -0.0007843500000000, 0.0003925800000000, -0.0110666800000000 ] - [ -0.0007321600000000, 0.0004829800000000, -0.0110666800000000 ] - [ -0.0019593700000000, 0.0011312400000000, -0.0118433700000000 ] - [ -0.0023685900000000, 0.0013675100000000, -0.0125760800000000 ] - [ -0.0023995600000000, 0.0013524200000000, -0.0124967500000000 ] - [ -0.0023710100000000, 0.0014018700000000, -0.0124967500000000 ] - [ -0.0025039000000000, 0.0014456200000000, -0.0125548500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007012400000000, -0.0004048600000000, 0.0013181000000000 ] - [ 0.0007012400000000, -0.0004048600000000, 0.0013181000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005866500000000 ] - [ 0.0000000000000000, 0.0008097200000000, 0.0013181000000000 ] - [ 0.0000829300000000, 0.0000478800000000, -0.0002591600000000 ] - [ -0.0000829300000000, 0.0000478800000000, -0.0002591600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002111900000000 ] - [ 0.0000000000000000, -0.0000957500000000, -0.0002591600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030313100000000 ] - [ 0.0000000000000000, -0.0000004400000000, -0.0000613400000000 ] - [ 0.0000003800000000, 0.0000002200000000, -0.0000613400000000 ] - [ -0.0000003800000000, 0.0000002200000000, -0.0000613400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019569700000000 ] - [ 0.0000000000000000, -0.0004188300000000, -0.0001618100000000 ] - [ 0.0003627100000000, 0.0002094100000000, -0.0001618100000000 ] - [ -0.0003627100000000, 0.0002094100000000, -0.0001618100000000 ] - [ 0.0014964700000000, -0.0008639900000000, 0.0010697600000000 ] - [ -0.0014964700000000, -0.0008639900000000, 0.0010697600000000 ] - [ 0.0000000000000000, 0.0017279800000000, 0.0010697600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001900900000000 ] - [ 0.0000885200000000, -0.0000511000000000, -0.0005648500000000 ] - [ -0.0000885200000000, -0.0000511000000000, -0.0005648500000000 ] - [ 0.0000000000000000, 0.0001022100000000, -0.0005648500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001486900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0078341800000000 ] - [ 0.0000000000000000, -0.0020781900000000, -0.0524275700000000 ] - [ 0.0017997600000000, 0.0010390900000000, -0.0524275700000000 ] - [ -0.0017997600000000, 0.0010390900000000, -0.0524275700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0576129600000000 ] - [ 0.0000000000000000, -0.0000734000000000, -0.0574721600000000 ] - [ 0.0000635600000000, 0.0000367000000000, -0.0574721600000000 ] - [ -0.0000635600000000, 0.0000367000000000, -0.0574721600000000 ] - [ 0.0007902900000000, -0.0004562700000000, 0.0547101800000000 ] - [ -0.0007902900000000, -0.0004562700000000, 0.0547101800000000 ] - [ 0.0000000000000000, 0.0009125500000000, 0.0547101800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0554569400000000 ] - [ -0.0040105200000000, 0.0023154800000000, 0.0527065200000000 ] - [ 0.0040105200000000, 0.0023154800000000, 0.0527065200000000 ] - [ 0.0000000000000000, -0.0046309500000000, 0.0527065200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0567750800000000 ] - [ -0.0037887000000000, 0.0021874100000000, -0.0045069200000000 ] - [ -0.0010890500000000, 0.0004979000000000, -0.0010260900000000 ] - [ -0.0009757100000000, 0.0006941900000000, -0.0010260900000000 ] - [ -0.0000783200000000, 0.0000452200000000, -0.0003202800000000 ] - [ 0.0001276200000000, -0.0000736800000000, 0.0005193400000000 ] - [ 0.0004302300000000, -0.0001579000000000, 0.0005831100000000 ] - [ 0.0003518600000000, -0.0002936400000000, 0.0005831100000000 ] - [ 0.0002051300000000, -0.0001184300000000, 0.0003163300000000 ] - [ 0.0000000000000000, -0.0043748200000000, -0.0045069200000000 ] - [ 0.0000000000000000, -0.0000904400000000, -0.0003202800000000 ] - [ 0.0001133300000000, -0.0011920900000000, -0.0010260900000000 ] - [ -0.0001133300000000, -0.0011920900000000, -0.0010260900000000 ] - [ 0.0000000000000000, 0.0001473600000000, 0.0005193400000000 ] - [ 0.0000000000000000, 0.0002368700000000, 0.0003163300000000 ] - [ -0.0000783700000000, 0.0004515400000000, 0.0005831100000000 ] - [ 0.0000783700000000, 0.0004515400000000, 0.0005831100000000 ] - [ 0.0010890500000000, 0.0004979000000000, -0.0010260900000000 ] - [ 0.0037887000000000, 0.0021874100000000, -0.0045069200000000 ] - [ 0.0009757100000000, 0.0006941900000000, -0.0010260900000000 ] - [ 0.0000783200000000, 0.0000452200000000, -0.0003202800000000 ] - [ -0.0004302300000000, -0.0001579000000000, 0.0005831100000000 ] - [ -0.0001276200000000, -0.0000736800000000, 0.0005193400000000 ] - [ -0.0003518600000000, -0.0002936400000000, 0.0005831100000000 ] - [ -0.0002051300000000, -0.0001184300000000, 0.0003163300000000 ] - [ 0.0020497800000000, -0.0011834400000000, 0.0122610600000000 ] - [ 0.0026678100000000, -0.0014050000000000, 0.0125779400000000 ] - [ 0.0025506700000000, -0.0016078900000000, 0.0125779400000000 ] - [ 0.0022792400000000, -0.0013159200000000, 0.0123294900000000 ] - [ 0.0032831100000000, -0.0018955000000000, 0.0137761700000000 ] - [ 0.0018563800000000, -0.0013238100000000, 0.0123393300000000 ] - [ 0.0020746400000000, -0.0009457700000000, 0.0123393300000000 ] - [ 0.0019009400000000, -0.0010975100000000, 0.0120703500000000 ] - [ -0.0001171400000000, 0.0030128900000000, 0.0125779400000000 ] - [ 0.0001171400000000, 0.0030128900000000, 0.0125779400000000 ] - [ 0.0000000000000000, 0.0023668800000000, 0.0122610600000000 ] - [ 0.0000000000000000, 0.0026318400000000, 0.0123294900000000 ] - [ 0.0002182600000000, 0.0022695800000000, 0.0123393300000000 ] - [ -0.0002182600000000, 0.0022695800000000, 0.0123393300000000 ] - [ 0.0000000000000000, 0.0037910000000000, 0.0137761700000000 ] - [ 0.0000000000000000, 0.0021950100000000, 0.0120703500000000 ] - [ -0.0026678100000000, -0.0014050000000000, 0.0125779400000000 ] - [ -0.0020497800000000, -0.0011834400000000, 0.0122610600000000 ] - [ -0.0025506700000000, -0.0016078900000000, 0.0125779400000000 ] - [ -0.0022792400000000, -0.0013159200000000, 0.0123294900000000 ] - [ -0.0018563800000000, -0.0013238100000000, 0.0123393300000000 ] - [ -0.0032831100000000, -0.0018955000000000, 0.0137761700000000 ] - [ -0.0020746400000000, -0.0009457700000000, 0.0123393300000000 ] - [ -0.0019009400000000, -0.0010975100000000, 0.0120703500000000 ] - [ 0.0150627800000000, 0.0086965000000000, -0.0272959800000000 ] - [ 0.0033797300000000, 0.0020167400000000, -0.0132723400000000 ] - [ 0.0022110600000000, 0.0012765600000000, -0.0124929900000000 ] - [ 0.0034364100000000, 0.0019185600000000, -0.0132723400000000 ] - [ 0.0018012400000000, 0.0010399500000000, -0.0117577100000000 ] - [ 0.0017691100000000, 0.0010545300000000, -0.0118373500000000 ] - [ 0.0016665000000000, 0.0009621600000000, -0.0117796700000000 ] - [ 0.0017978000000000, 0.0010048300000000, -0.0118373500000000 ] - [ 0.0000000000000000, -0.0173930000000000, -0.0272959800000000 ] - [ 0.0000000000000000, -0.0025531200000000, -0.0124929900000000 ] - [ -0.0000566800000000, -0.0039353000000000, -0.0132723400000000 ] - [ 0.0000566800000000, -0.0039353000000000, -0.0132723400000000 ] - [ 0.0000000000000000, -0.0020799000000000, -0.0117577100000000 ] - [ 0.0000000000000000, -0.0019243100000000, -0.0117796700000000 ] - [ -0.0000286900000000, -0.0020593600000000, -0.0118373500000000 ] - [ 0.0000286900000000, -0.0020593600000000, -0.0118373500000000 ] - [ -0.0150627800000000, 0.0086965000000000, -0.0272959800000000 ] - [ -0.0033797300000000, 0.0020167400000000, -0.0132723400000000 ] - [ -0.0034364100000000, 0.0019185600000000, -0.0132723400000000 ] - [ -0.0022110600000000, 0.0012765600000000, -0.0124929900000000 ] - [ -0.0018012400000000, 0.0010399500000000, -0.0117577100000000 ] - [ -0.0017691100000000, 0.0010545300000000, -0.0118373500000000 ] - [ -0.0017978000000000, 0.0010048300000000, -0.0118373500000000 ] - [ -0.0016665000000000, 0.0009621600000000, -0.0117796700000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003946500000000, -0.0000695300000000, 0.0001623900000000 ] - [ -0.0003495500000000, 0.0002472300000000, 0.0002820900000000 ] - [ -0.0003495200000000, 0.0002450600000000, 0.0002795900000000 ] - [ 0.0004081800000000, -0.0000467800000000, 0.0001636800000000 ] - [ 0.0000461500000000, -0.0000274200000000, -0.0000277000000000 ] - [ -0.0000525500000000, 0.0000307200000000, -0.0000715200000000 ] - [ -0.0000537400000000, 0.0000311400000000, -0.0000711200000000 ] - [ 0.0000464700000000, -0.0000272800000000, -0.0000278900000000 ] - [ 0.0002167600000000, -0.0000654000000000, -0.0004120800000000 ] - [ -0.0000653900000000, 0.0000045600000000, 0.0000035600000000 ] - [ -0.0000231500000000, 0.0000476000000000, -0.0000208500000000 ] - [ 0.0000125900000000, -0.0000256900000000, -0.0000142200000000 ] - [ 0.0004908100000000, -0.0001184300000000, 0.0000207100000000 ] - [ -0.0003864400000000, -0.0003415300000000, -0.0000796400000000 ] - [ 0.0001489900000000, 0.0004084700000000, -0.0000308000000000 ] - [ -0.0000061600000000, -0.0000350900000000, 0.0000153100000000 ] - [ 0.0004780400000000, -0.0001093400000000, 0.0000459200000000 ] - [ -0.0003862900000000, -0.0003441200000000, -0.0000763700000000 ] - [ 0.0001519700000000, 0.0004095500000000, -0.0000258100000000 ] - [ -0.0000062800000000, -0.0000340000000000, 0.0000197000000000 ] - [ 0.0002142000000000, -0.0000644100000000, -0.0004076100000000 ] - [ -0.0000641300000000, 0.0000054400000000, 0.0000074800000000 ] - [ -0.0000228300000000, 0.0000474800000000, -0.0000170800000000 ] - [ 0.0000131200000000, -0.0000249900000000, -0.0000106900000000 ] - [ 0.0059259000000000, -0.0023661300000000, -0.0524286100000000 ] - [ -0.0012968200000000, -0.0007257700000000, -0.0551491900000000 ] - [ 0.0001045800000000, 0.0012034500000000, -0.0552555800000000 ] - [ -0.0000527200000000, -0.0001541700000000, -0.0561537700000000 ] - [ 0.0001856600000000, -0.0000473400000000, -0.0563612100000000 ] - [ -0.0001662600000000, -0.0003070800000000, -0.0566606300000000 ] - [ 0.0003062500000000, 0.0002465600000000, -0.0565830100000000 ] - [ 0.0000337300000000, -0.0000643700000000, -0.0564380500000000 ] - [ 0.0001858200000000, -0.0000472100000000, 0.0561054300000000 ] - [ -0.0001635700000000, -0.0003111400000000, 0.0558025500000000 ] - [ 0.0003121300000000, 0.0002462500000000, 0.0558813300000000 ] - [ 0.0000338600000000, -0.0000642200000000, 0.0560275600000000 ] - [ 0.0057133800000000, -0.0022257600000000, 0.0598138700000000 ] - [ -0.0012886300000000, -0.0007302500000000, 0.0573211400000000 ] - [ 0.0001056800000000, 0.0011955200000000, 0.0572046600000000 ] - [ -0.0000525600000000, -0.0001528800000000, 0.0563112300000000 ] - [ -0.0278137200000000, 0.0120175000000000, -0.0171848100000000 ] - [ 0.0005179300000000, 0.0000061000000000, 0.0000156800000000 ] - [ 0.0000930000000000, -0.0002390100000000, -0.0000580700000000 ] - [ 0.0000027900000000, 0.0001333200000000, -0.0000636500000000 ] - [ -0.0000731200000000, 0.0000365100000000, 0.0000250100000000 ] - [ 0.0001767700000000, -0.0000214700000000, 0.0002247700000000 ] - [ 0.0000260400000000, -0.0001083700000000, 0.0001803300000000 ] - [ -0.0000101400000000, 0.0000132900000000, -0.0000213800000000 ] - [ 0.0003532900000000, -0.0015805600000000, -0.0003624800000000 ] - [ 0.0001012500000000, 0.0000778600000000, -0.0000219300000000 ] - [ 0.0003563200000000, -0.0015739100000000, -0.0003632500000000 ] - [ 0.0001003400000000, 0.0000784200000000, -0.0000211400000000 ] - [ -0.0000267900000000, 0.0000169500000000, 0.0000834100000000 ] - [ 0.0000284200000000, 0.0001665100000000, 0.0001570000000000 ] - [ -0.0000266200000000, 0.0000167000000000, 0.0000830000000000 ] - [ 0.0000291900000000, 0.0001682600000000, 0.0001579900000000 ] - [ 0.0031365500000000, -0.0000501300000000, -0.0001097400000000 ] - [ 0.0032150800000000, -0.0000527300000000, -0.0001075000000000 ] - [ -0.0000026000000000, -0.0000180000000000, -0.0000538100000000 ] - [ -0.0000025200000000, -0.0000190400000000, -0.0000538900000000 ] - [ -0.0000424900000000, -0.0000075600000000, 0.0000949000000000 ] - [ -0.0000431800000000, -0.0000077400000000, 0.0000957700000000 ] - [ -0.0001176800000000, -0.0000833100000000, 0.0001228200000000 ] - [ -0.0001167000000000, -0.0000829200000000, 0.0001222100000000 ] - [ 0.0020743500000000, -0.0012028300000000, 0.0121255000000000 ] - [ 0.0022544300000000, -0.0012401700000000, 0.0123269500000000 ] - [ 0.0021214200000000, -0.0012719700000000, 0.0122503700000000 ] - [ 0.0021274900000000, -0.0012302800000000, 0.0121918700000000 ] - [ 0.0070311000000000, -0.0039777100000000, 0.0160075400000000 ] - [ 0.0021703700000000, -0.0011162700000000, 0.0120437300000000 ] - [ 0.0019417800000000, -0.0012262600000000, 0.0120624000000000 ] - [ 0.0020871100000000, -0.0011917400000000, 0.0121348000000000 ] - [ -0.0000315600000000, 0.0024979600000000, 0.0121962900000000 ] - [ 0.0000061800000000, 0.0027663100000000, 0.0123812800000000 ] - [ -0.0000070900000000, 0.0023808200000000, 0.0122027900000000 ] - [ 0.0000065100000000, 0.0025231600000000, 0.0122454600000000 ] - [ 0.0002238500000000, 0.0027462200000000, 0.0129999500000000 ] - [ 0.0001091700000000, 0.0024066100000000, 0.0120890300000000 ] - [ 0.0000376600000000, 0.0016578100000000, 0.0117672300000000 ] - [ -0.0000226400000000, 0.0024534600000000, 0.0121571400000000 ] - [ -0.0022111400000000, -0.0012453600000000, 0.0122110200000000 ] - [ -0.0020576500000000, -0.0011915000000000, 0.0122041700000000 ] - [ -0.0023974600000000, -0.0013841500000000, 0.0123656900000000 ] - [ -0.0021590300000000, -0.0012491000000000, 0.0122227300000000 ] - [ -0.0029979600000000, -0.0010251500000000, 0.0118724900000000 ] - [ -0.0015739600000000, -0.0008265100000000, 0.0116998300000000 ] - [ -0.0020421400000000, -0.0012798900000000, 0.0121056900000000 ] - [ -0.0020216900000000, -0.0011343000000000, 0.0121391400000000 ] - [ 0.0011548000000000, 0.0013980200000000, -0.0124819800000000 ] - [ 0.0026076000000000, 0.0015859500000000, -0.0126377700000000 ] - [ 0.0021350600000000, 0.0011319000000000, -0.0122329400000000 ] - [ 0.0021549500000000, 0.0012781500000000, -0.0121994700000000 ] - [ 0.0019655100000000, 0.0011671500000000, -0.0121261400000000 ] - [ 0.0021196000000000, 0.0012209700000000, -0.0121342500000000 ] - [ 0.0017825900000000, 0.0010290700000000, -0.0119728700000000 ] - [ 0.0020174900000000, 0.0011632200000000, -0.0121147700000000 ] - [ 0.0002166500000000, -0.0020639200000000, -0.0113319400000000 ] - [ 0.0001083100000000, -0.0024125200000000, -0.0122506900000000 ] - [ 0.0000353500000000, -0.0031645300000000, -0.0125745400000000 ] - [ -0.0000245300000000, -0.0023647200000000, -0.0121825300000000 ] - [ -0.0000336800000000, -0.0023207500000000, -0.0121421900000000 ] - [ 0.0000051600000000, -0.0020552400000000, -0.0119588500000000 ] - [ -0.0000089700000000, -0.0024384500000000, -0.0121369300000000 ] - [ 0.0000046300000000, -0.0022952500000000, -0.0120938200000000 ] - [ 0.0029115600000000, -0.0016029800000000, -0.0082860600000000 ] - [ -0.0019982700000000, 0.0012913300000000, -0.0122934400000000 ] - [ -0.0022298200000000, 0.0011810500000000, -0.0122767900000000 ] - [ -0.0020856900000000, 0.0012176900000000, -0.0122042000000000 ] - [ -0.0020984400000000, 0.0012063800000000, -0.0122126400000000 ] - [ -0.0019174900000000, 0.0011687700000000, -0.0120113200000000 ] - [ -0.0020502200000000, 0.0011353900000000, -0.0120861000000000 ] - [ -0.0020450700000000, 0.0011788100000000, -0.0121468800000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001491800000000, -0.0000908400000000, 0.0004579700000000 ] - [ -0.0002296200000000, 0.0001325700000000, 0.0003065000000000 ] - [ -0.0002302000000000, 0.0001329000000000, 0.0003044400000000 ] - [ 0.0001532500000000, -0.0000837700000000, 0.0004579700000000 ] - [ 0.0000410400000000, -0.0000236800000000, -0.0000889100000000 ] - [ -0.0000398100000000, 0.0000229800000000, -0.0001014300000000 ] - [ -0.0000396900000000, 0.0000229200000000, -0.0001012200000000 ] - [ 0.0000410200000000, -0.0000237000000000, -0.0000889100000000 ] - [ 0.0001271300000000, -0.0000734000000000, -0.0005645400000000 ] - [ -0.0000249100000000, 0.0000144600000000, -0.0000503300000000 ] - [ -0.0000249800000000, 0.0000143400000000, -0.0000503300000000 ] - [ 0.0000175600000000, -0.0000101400000000, -0.0000240900000000 ] - [ 0.0001996700000000, -0.0001152800000000, 0.0003855700000000 ] - [ -0.0003725500000000, -0.0002977900000000, 0.0000564300000000 ] - [ 0.0000716100000000, 0.0004715300000000, 0.0000564300000000 ] - [ 0.0000007000000000, -0.0000004000000000, 0.0000176000000000 ] - [ 0.0001759500000000, -0.0001015900000000, 0.0004327300000000 ] - [ -0.0003736600000000, -0.0002994200000000, 0.0000630900000000 ] - [ 0.0000724800000000, 0.0004733100000000, 0.0000630900000000 ] - [ 0.0000005800000000, -0.0000003300000000, 0.0000225900000000 ] - [ 0.0001260300000000, -0.0000727600000000, -0.0005584300000000 ] - [ -0.0000246200000000, 0.0000145000000000, -0.0000472900000000 ] - [ -0.0000248600000000, 0.0000140700000000, -0.0000472900000000 ] - [ 0.0000176000000000, -0.0000101600000000, -0.0000208300000000 ] - [ 0.0028339100000000, -0.0016361600000000, -0.0517286600000000 ] - [ -0.0007426400000000, -0.0005272900000000, -0.0552006400000000 ] - [ 0.0000853200000000, 0.0009067900000000, -0.0552006400000000 ] - [ -0.0000694600000000, 0.0000401000000000, -0.0559101400000000 ] - [ 0.0001301000000000, -0.0000751100000000, -0.0567517600000000 ] - [ -0.0001929500000000, -0.0001816700000000, -0.0568138500000000 ] - [ 0.0000608600000000, 0.0002579400000000, -0.0568138500000000 ] - [ 0.0000828400000000, -0.0000478300000000, -0.0565483500000000 ] - [ 0.0001306800000000, -0.0000754500000000, 0.0557137400000000 ] - [ -0.0001925000000000, -0.0001844500000000, 0.0556500400000000 ] - [ 0.0000634900000000, 0.0002589400000000, 0.0556500400000000 ] - [ 0.0000830900000000, -0.0000479700000000, 0.0559181500000000 ] - [ 0.0026349200000000, -0.0015212700000000, 0.0605796800000000 ] - [ -0.0007356200000000, -0.0005227500000000, 0.0572549200000000 ] - [ 0.0000849000000000, 0.0008984400000000, 0.0572549200000000 ] - [ -0.0000679900000000, 0.0000392600000000, 0.0565512400000000 ] - [ -0.0171841900000000, 0.0099213000000000, -0.0213588500000000 ] - [ 0.0000153800000000, 0.0000760100000000, -0.0001571700000000 ] - [ -0.0000581300000000, -0.0000513300000000, -0.0001571700000000 ] - [ -0.0000636400000000, 0.0000367500000000, -0.0001113500000000 ] - [ 0.0000250600000000, -0.0000144700000000, 0.0001680700000000 ] - [ 0.0002248300000000, -0.0000786600000000, 0.0002795000000000 ] - [ 0.0001805400000000, -0.0001553800000000, 0.0002795000000000 ] - [ -0.0000213700000000, 0.0000123400000000, 0.0000200500000000 ] - [ -0.0002602700000000, -0.0002636400000000, -0.0010167100000000 ] - [ 0.0000326700000000, -0.0000428800000000, -0.0001075500000000 ] - [ -0.0002479100000000, -0.0002810400000000, -0.0010138600000000 ] - [ 0.0000319600000000, -0.0000440300000000, -0.0001078700000000 ] - [ -0.0000120400000000, 0.0001031600000000, 0.0001868000000000 ] - [ 0.0000348800000000, 0.0001610500000000, 0.0001927100000000 ] - [ -0.0000119700000000, 0.0001032300000000, 0.0001865000000000 ] - [ 0.0000350600000000, 0.0001622300000000, 0.0001938000000000 ] - [ 0.0001194400000000, 0.0003552100000000, -0.0010138600000000 ] - [ 0.0000981900000000, 0.0003572200000000, -0.0010167100000000 ] - [ 0.0000541100000000, -0.0000056600000000, -0.0001078700000000 ] - [ 0.0000534700000000, -0.0000068500000000, -0.0001075500000000 ] - [ -0.0000953900000000, -0.0000412500000000, 0.0001865000000000 ] - [ -0.0000953600000000, -0.0000411600000000, 0.0001868000000000 ] - [ -0.0001229600000000, -0.0001114700000000, 0.0001938000000000 ] - [ -0.0001220300000000, -0.0001107300000000, 0.0001927100000000 ] - [ 0.0020879400000000, -0.0012054700000000, 0.0123086600000000 ] - [ 0.0023337700000000, -0.0012695100000000, 0.0123995500000000 ] - [ 0.0022663100000000, -0.0013863500000000, 0.0123995500000000 ] - [ 0.0021285200000000, -0.0012289000000000, 0.0122007800000000 ] - [ 0.0064964700000000, -0.0037507400000000, 0.0158432200000000 ] - [ 0.0019127800000000, -0.0011200400000000, 0.0119992600000000 ] - [ 0.0019263700000000, -0.0010964900000000, 0.0119992600000000 ] - [ 0.0020571800000000, -0.0011877100000000, 0.0121113200000000 ] - [ -0.0000261300000000, 0.0025639400000000, 0.0123360400000000 ] - [ 0.0000218700000000, 0.0027349900000000, 0.0123896800000000 ] - [ -0.0000008500000000, 0.0024274700000000, 0.0122381300000000 ] - [ 0.0000103500000000, 0.0025336600000000, 0.0122630300000000 ] - [ 0.0012531000000000, 0.0026924200000000, 0.0135789800000000 ] - [ -0.0000118400000000, 0.0023227200000000, 0.0120711900000000 ] - [ 0.0001178500000000, 0.0015691300000000, 0.0117982700000000 ] - [ -0.0000169600000000, 0.0022988600000000, 0.0120863600000000 ] - [ -0.0022335000000000, -0.0012593400000000, 0.0123360400000000 ] - [ -0.0021026700000000, -0.0012130000000000, 0.0122381300000000 ] - [ -0.0023576300000000, -0.0013864400000000, 0.0123896800000000 ] - [ -0.0021890400000000, -0.0012758000000000, 0.0122630300000000 ] - [ -0.0017051500000000, -0.0024314200000000, 0.0135789800000000 ] - [ -0.0012999800000000, -0.0008866300000000, 0.0117982700000000 ] - [ -0.0020174500000000, -0.0011511000000000, 0.0120711900000000 ] - [ -0.0019993500000000, -0.0011347400000000, 0.0120863600000000 ] - [ 0.0024724600000000, -0.0000507100000000, -0.0107267000000000 ] - [ 0.0028779100000000, 0.0015263500000000, -0.0125427000000000 ] - [ 0.0021576400000000, 0.0012603400000000, -0.0122687000000000 ] - [ 0.0021760100000000, 0.0012773100000000, -0.0122538200000000 ] - [ 0.0019409100000000, 0.0011525700000000, -0.0120023000000000 ] - [ 0.0020715600000000, 0.0011985000000000, -0.0121004200000000 ] - [ 0.0018188800000000, 0.0010257400000000, -0.0119491900000000 ] - [ 0.0019848900000000, 0.0011356000000000, -0.0120751500000000 ] - [ 0.0012801500000000, -0.0021158600000000, -0.0107267000000000 ] - [ -0.0000126700000000, -0.0024987500000000, -0.0122687000000000 ] - [ 0.0001171000000000, -0.0032555200000000, -0.0125427000000000 ] - [ -0.0000181800000000, -0.0025231300000000, -0.0122538200000000 ] - [ -0.0000277000000000, -0.0022571700000000, -0.0120023000000000 ] - [ 0.0000211200000000, -0.0020880600000000, -0.0119491900000000 ] - [ -0.0000021500000000, -0.0023932700000000, -0.0121004200000000 ] - [ 0.0000089900000000, -0.0022867600000000, -0.0120751500000000 ] - [ 0.0023680000000000, -0.0013671600000000, -0.0084638800000000 ] - [ -0.0022587600000000, 0.0012898500000000, -0.0123415800000000 ] - [ -0.0022464200000000, 0.0013112200000000, -0.0123415800000000 ] - [ -0.0021157600000000, 0.0012215300000000, -0.0122281600000000 ] - [ -0.0020840600000000, 0.0012032300000000, -0.0120302200000000 ] - [ -0.0018395100000000, 0.0011398800000000, -0.0119399000000000 ] - [ -0.0019069200000000, 0.0010231200000000, -0.0119399000000000 ] - [ -0.0020435800000000, 0.0011798600000000, -0.0121376100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000669700000000, 0.0000003100000000, -0.0000156200000000 ] - [ -0.0000704800000000, 0.0000243100000000, -0.0000585100000000 ] - [ -0.0000405500000000, 0.0000486400000000, -0.0001587800000000 ] - [ 0.0000189500000000, -0.0000504900000000, 0.0000035500000000 ] - [ 0.0002434100000000, 0.0002520800000000, 0.0000223300000000 ] - [ -0.0001394000000000, 0.0000438900000000, 0.0002107600000000 ] - [ -0.0002374600000000, 0.0002861300000000, 0.0007721900000000 ] - [ -0.0002173600000000, -0.0003510300000000, -0.0000403900000000 ] - [ -0.0002251900000000, 0.0001963700000000, 0.0003074800000000 ] - [ -0.0001721900000000, -0.0007047900000000, 0.0000413400000000 ] - [ 0.0008321300000000, 0.0007242300000000, 0.0001526200000000 ] - [ -0.0001220500000000, 0.0000732000000000, 0.0000237200000000 ] - [ 0.0000584500000000, -0.0000376300000000, -0.0002487800000000 ] - [ -0.0000276000000000, 0.0000157400000000, -0.0000897900000000 ] - [ -0.0000275800000000, 0.0000146200000000, -0.0001020800000000 ] - [ 0.0000242800000000, -0.0000122700000000, -0.0000268800000000 ] - [ 0.0008533100000000, -0.0003388900000000, -0.0005766200000000 ] - [ -0.0001785600000000, -0.0000063600000000, -0.0000518100000000 ] - [ -0.0000520800000000, 0.0001347900000000, -0.0000466700000000 ] - [ 0.0000265700000000, -0.0000474100000000, 0.0000543900000000 ] - [ 0.0002799800000000, -0.0000889500000000, -0.0002159000000000 ] - [ -0.0001724400000000, -0.0001868500000000, 0.0000004900000000 ] - [ 0.0000894000000000, 0.0002299100000000, -0.0000148900000000 ] - [ -0.0000556300000000, 0.0000043700000000, -0.0000425600000000 ] - [ -0.0000515100000000, 0.0000731200000000, -0.0561968000000000 ] - [ 0.0003403000000000, -0.0011267800000000, -0.0568133300000000 ] - [ 0.0010910700000000, 0.0002932400000000, -0.0566973300000000 ] - [ -0.0001207400000000, 0.0000559700000000, -0.0564257800000000 ] - [ -0.0022941800000000, 0.0011059600000000, -0.0574432000000000 ] - [ -0.0000685700000000, -0.0001727600000000, -0.0560037800000000 ] - [ 0.0001655500000000, -0.0002446000000000, -0.0562185900000000 ] - [ -0.0001656700000000, 0.0001090400000000, -0.0560475900000000 ] - [ 0.0214519200000000, -0.0097973200000000, 0.0696820600000000 ] - [ -0.0011733200000000, -0.0007811400000000, 0.0575219600000000 ] - [ 0.0002133300000000, 0.0014627900000000, 0.0575802000000000 ] - [ 0.0000217400000000, -0.0001940900000000, 0.0563577300000000 ] - [ 0.0001713200000000, -0.0000673100000000, 0.0559467800000000 ] - [ -0.0001999300000000, -0.0001396600000000, 0.0559169300000000 ] - [ 0.0000782000000000, 0.0002212300000000, 0.0559445100000000 ] - [ 0.0000705400000000, -0.0000747400000000, 0.0558133300000000 ] - [ -0.0000122700000000, 0.0000018700000000, 0.0000022000000000 ] - [ 0.0001684700000000, 0.0000081100000000, 0.0002469100000000 ] - [ 0.0000359600000000, -0.0001130300000000, 0.0001807200000000 ] - [ 0.0000411200000000, -0.0000257400000000, 0.0000426900000000 ] - [ 0.0049821400000000, -0.0027982000000000, 0.0044448300000000 ] - [ 0.0000875900000000, 0.0001094400000000, -0.0001716200000000 ] - [ -0.0001434800000000, -0.0000457600000000, -0.0001599200000000 ] - [ 0.0000003400000000, 0.0000131300000000, -0.0000293600000000 ] - [ -0.0000007800000000, -0.0000331600000000, 0.0000140300000000 ] - [ 0.0000031400000000, 0.0003552900000000, 0.0002896700000000 ] - [ -0.0000350000000000, 0.0000901100000000, 0.0001200900000000 ] - [ 0.0000288500000000, 0.0001006200000000, 0.0001118500000000 ] - [ -0.0000470500000000, -0.0007033700000000, -0.0006703700000000 ] - [ 0.0000112000000000, 0.0000535500000000, -0.0000823800000000 ] - [ 0.0001064000000000, 0.0004065500000000, 0.0008851400000000 ] - [ 0.0001221900000000, -0.0000395600000000, -0.0001052800000000 ] - [ -0.0001226000000000, -0.0000363300000000, 0.0001463200000000 ] - [ 0.0000306200000000, 0.0000061300000000, 0.0000157900000000 ] - [ -0.0000706500000000, -0.0000698900000000, 0.0001019500000000 ] - [ -0.0003081200000000, -0.0001748100000000, 0.0002699200000000 ] - [ -0.0009228500000000, 0.0003214300000000, -0.0003887800000000 ] - [ 0.0005155000000000, 0.0004736400000000, -0.0007856600000000 ] - [ 0.0000667400000000, -0.0000961900000000, -0.0000884400000000 ] - [ 0.0000462600000000, 0.0000383800000000, -0.0000701600000000 ] - [ -0.0293014000000000, 0.0127925900000000, -0.0068712300000000 ] - [ 0.0027038000000000, -0.0012568900000000, 0.0121910400000000 ] - [ 0.0022319300000000, -0.0015279800000000, 0.0120796100000000 ] - [ 0.0020645100000000, -0.0010703300000000, 0.0121032700000000 ] - [ 0.0020813700000000, -0.0012070800000000, 0.0122166000000000 ] - [ 0.0022061600000000, -0.0012493700000000, 0.0122750400000000 ] - [ 0.0021578100000000, -0.0012777500000000, 0.0122635200000000 ] - [ 0.0022103700000000, -0.0012866500000000, 0.0122704500000000 ] - [ -0.0001366400000000, 0.0008215100000000, 0.0115751500000000 ] - [ 0.0001212200000000, 0.0023982200000000, 0.0120800200000000 ] - [ 0.0001307200000000, 0.0006455600000000, 0.0113551800000000 ] - [ -0.0000086300000000, 0.0024732000000000, 0.0121640600000000 ] - [ -0.0000162500000000, 0.0025333900000000, 0.0122808600000000 ] - [ 0.0000335600000000, 0.0026259500000000, 0.0123336700000000 ] - [ -0.0000013500000000, 0.0023936300000000, 0.0122025900000000 ] - [ -0.0000025400000000, 0.0026455300000000, 0.0122992900000000 ] - [ 0.0008822600000000, -0.0013967900000000, 0.0125159600000000 ] - [ -0.0000513700000000, -0.0005554700000000, 0.0113552400000000 ] - [ -0.0020752500000000, -0.0012826500000000, 0.0120967100000000 ] - [ -0.0020757700000000, -0.0011333300000000, 0.0121095300000000 ] - [ -0.0022169200000000, -0.0012654300000000, 0.0122833300000000 ] - [ -0.0020673900000000, -0.0012038200000000, 0.0121963200000000 ] - [ -0.0022720100000000, -0.0013390700000000, 0.0123269200000000 ] - [ -0.0022720600000000, -0.0012978700000000, 0.0122685300000000 ] - [ 0.0020935200000000, 0.0012021400000000, -0.0121868500000000 ] - [ 0.0020940400000000, 0.0012330200000000, -0.0120963000000000 ] - [ 0.0011152600000000, 0.0007498400000000, -0.0116373100000000 ] - [ 0.0020654100000000, 0.0011851400000000, -0.0121471300000000 ] - [ 0.0017724600000000, 0.0011342800000000, -0.0121054000000000 ] - [ 0.0017711600000000, 0.0011610800000000, -0.0121649200000000 ] - [ 0.0020058900000000, 0.0011621300000000, -0.0121877700000000 ] - [ 0.0021742800000000, 0.0012613800000000, -0.0122094900000000 ] - [ 0.0000017300000000, -0.0024375500000000, -0.0122031300000000 ] - [ 0.0004284000000000, -0.0011568500000000, -0.0106922600000000 ] - [ -0.0000248000000000, -0.0024225400000000, -0.0121621700000000 ] - [ 0.0000113400000000, -0.0023679300000000, -0.0121322500000000 ] - [ -0.0000317300000000, -0.0021993400000000, -0.0121230300000000 ] - [ 0.0000174000000000, -0.0023072800000000, -0.0122149500000000 ] - [ -0.0000546800000000, -0.0021871100000000, -0.0121457800000000 ] - [ -0.0000052200000000, -0.0025164600000000, -0.0122209800000000 ] - [ -0.0020406700000000, 0.0011794100000000, -0.0121724100000000 ] - [ -0.0022305500000000, 0.0012767400000000, -0.0122014800000000 ] - [ -0.0022078400000000, 0.0012897600000000, -0.0122797800000000 ] - [ -0.0019580800000000, 0.0011181000000000, -0.0120735100000000 ] - [ -0.0000088500000000, 0.0001538400000000, -0.0110079000000000 ] - [ -0.0020136700000000, 0.0013180100000000, -0.0123132800000000 ] - [ -0.0021506600000000, 0.0012396300000000, -0.0122081700000000 ] - [ -0.0020189300000000, 0.0011623200000000, -0.0122223200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000674500000000, -0.0000005100000000, 0.0000155100000000 ] - [ 0.0000707700000000, -0.0000238400000000, 0.0000585100000000 ] - [ 0.0000394000000000, -0.0000494700000000, 0.0001582200000000 ] - [ -0.0000185000000000, 0.0000504100000000, -0.0000039700000000 ] - [ -0.0002429700000000, -0.0002533000000000, -0.0000213100000000 ] - [ 0.0001390000000000, -0.0000428000000000, -0.0002106700000000 ] - [ 0.0002291200000000, -0.0002841100000000, -0.0007655600000000 ] - [ 0.0002190300000000, 0.0003504600000000, 0.0000396400000000 ] - [ 0.0002267400000000, -0.0001957600000000, -0.0003110600000000 ] - [ 0.0001622000000000, 0.0006944800000000, -0.0000441500000000 ] - [ -0.0008215400000000, -0.0006988700000000, -0.0001544500000000 ] - [ 0.0001215900000000, -0.0000749700000000, -0.0000271600000000 ] - [ -0.0000593700000000, 0.0000375900000000, 0.0002447600000000 ] - [ 0.0000267300000000, -0.0000163500000000, 0.0000867200000000 ] - [ 0.0000274200000000, -0.0000148300000000, 0.0000983200000000 ] - [ -0.0000253100000000, 0.0000118900000000, 0.0000231500000000 ] - [ -0.0008417600000000, 0.0003296600000000, 0.0005565200000000 ] - [ 0.0001792000000000, 0.0000070400000000, 0.0000566400000000 ] - [ 0.0000516500000000, -0.0001335500000000, 0.0000507800000000 ] - [ -0.0000259900000000, 0.0000482700000000, -0.0000512400000000 ] - [ -0.0002792100000000, 0.0000887200000000, 0.0002206700000000 ] - [ 0.0001727000000000, 0.0001871200000000, 0.0000024800000000 ] - [ -0.0000893500000000, -0.0002291000000000, 0.0000184900000000 ] - [ 0.0000561600000000, -0.0000038700000000, 0.0000462500000000 ] - [ 0.0000518300000000, -0.0000721400000000, -0.0562667300000000 ] - [ -0.0003469700000000, 0.0011352500000000, -0.0556504000000000 ] - [ -0.0010879500000000, -0.0002887800000000, -0.0557709700000000 ] - [ 0.0001196300000000, -0.0000556600000000, -0.0560373900000000 ] - [ 0.0022818000000000, -0.0010929800000000, -0.0550382000000000 ] - [ 0.0000623400000000, 0.0001741200000000, -0.0564585700000000 ] - [ -0.0001666600000000, 0.0002499200000000, -0.0562389700000000 ] - [ 0.0001653300000000, -0.0001101800000000, -0.0564157200000000 ] - [ -0.0208517700000000, 0.0093717500000000, 0.0433236000000000 ] - [ 0.0011714300000000, 0.0007908700000000, 0.0549266900000000 ] - [ -0.0002159500000000, -0.0014677900000000, 0.0548764700000000 ] - [ -0.0000198000000000, 0.0001939000000000, 0.0561057500000000 ] - [ -0.0001708500000000, 0.0000655200000000, 0.0565150300000000 ] - [ 0.0002010600000000, 0.0001393900000000, 0.0565461600000000 ] - [ -0.0000790100000000, -0.0002207300000000, 0.0565172600000000 ] - [ -0.0000683700000000, 0.0000762200000000, 0.0566501800000000 ] - [ 0.0000118600000000, -0.0000017100000000, -0.0000016800000000 ] - [ -0.0001684600000000, -0.0000086300000000, -0.0002472600000000 ] - [ -0.0000351400000000, 0.0001115600000000, -0.0001784400000000 ] - [ -0.0000414400000000, 0.0000258200000000, -0.0000426700000000 ] - [ -0.0049603300000000, 0.0027822500000000, -0.0044196500000000 ] - [ -0.0000844000000000, -0.0001108000000000, 0.0001739300000000 ] - [ 0.0001445100000000, 0.0000446900000000, 0.0001596900000000 ] - [ -0.0000011900000000, -0.0000127100000000, 0.0000288700000000 ] - [ 0.0000005800000000, 0.0000330600000000, -0.0000139300000000 ] - [ -0.0000033500000000, -0.0003588900000000, -0.0002921400000000 ] - [ 0.0000346300000000, -0.0000897300000000, -0.0001187100000000 ] - [ -0.0000291200000000, -0.0001003300000000, -0.0001115400000000 ] - [ 0.0000466900000000, 0.0007068900000000, 0.0006723400000000 ] - [ -0.0000109600000000, -0.0000535800000000, 0.0000820500000000 ] - [ -0.0001061000000000, -0.0004072800000000, -0.0008809000000000 ] - [ -0.0001223300000000, 0.0000402000000000, 0.0001063700000000 ] - [ 0.0001231400000000, 0.0000368400000000, -0.0001462500000000 ] - [ -0.0000312900000000, -0.0000063400000000, -0.0000152500000000 ] - [ 0.0000706500000000, 0.0000700300000000, -0.0001019700000000 ] - [ 0.0003069300000000, 0.0001746800000000, -0.0002687700000000 ] - [ 0.0009202500000000, -0.0003148200000000, 0.0003781500000000 ] - [ -0.0005180300000000, -0.0004783700000000, 0.0007921600000000 ] - [ -0.0000666600000000, 0.0000967300000000, 0.0000881000000000 ] - [ -0.0000467100000000, -0.0000390000000000, 0.0000697100000000 ] - [ 0.0328321300000000, -0.0147527200000000, 0.0306395100000000 ] - [ 0.0014681600000000, -0.0011544600000000, 0.0121509400000000 ] - [ 0.0019412100000000, -0.0008803200000000, 0.0122608300000000 ] - [ 0.0021088400000000, -0.0013406500000000, 0.0122367700000000 ] - [ 0.0020933300000000, -0.0012032800000000, 0.0121241500000000 ] - [ 0.0019684700000000, -0.0011611300000000, 0.0120655400000000 ] - [ 0.0020178600000000, -0.0011331700000000, 0.0120776900000000 ] - [ 0.0019636200000000, -0.0011235000000000, 0.0120696300000000 ] - [ 0.0001365000000000, 0.0039903400000000, 0.0127642800000000 ] - [ -0.0001194800000000, 0.0024228300000000, 0.0122612500000000 ] - [ -0.0001242600000000, 0.0041885800000000, 0.0129932900000000 ] - [ 0.0000096300000000, 0.0023481700000000, 0.0121772600000000 ] - [ 0.0000179700000000, 0.0022889900000000, 0.0120606500000000 ] - [ -0.0000316100000000, 0.0021955700000000, 0.0120069700000000 ] - [ 0.0000032600000000, 0.0024279200000000, 0.0121387700000000 ] - [ 0.0000036800000000, 0.0021739000000000, 0.0120408700000000 ] - [ -0.0049738100000000, -0.0010276200000000, 0.0118399300000000 ] - [ -0.0041723700000000, -0.0018664700000000, 0.0129945400000000 ] - [ -0.0021030400000000, -0.0011311400000000, 0.0122426200000000 ] - [ -0.0021036000000000, -0.0012808700000000, 0.0122302000000000 ] - [ -0.0019622300000000, -0.0011481200000000, 0.0120562700000000 ] - [ -0.0021119000000000, -0.0012100200000000, 0.0121436100000000 ] - [ -0.0019073100000000, -0.0010745500000000, 0.0120124400000000 ] - [ -0.0019073600000000, -0.0011156100000000, 0.0120713400000000 ] - [ 0.0020844300000000, 0.0012117900000000, -0.0121521100000000 ] - [ 0.0020850700000000, 0.0011809300000000, -0.0122433700000000 ] - [ 0.0030642800000000, 0.0016508600000000, -0.0126838400000000 ] - [ 0.0021135400000000, 0.0012285400000000, -0.0121923600000000 ] - [ 0.0024069500000000, 0.0012781200000000, -0.0122330500000000 ] - [ 0.0024055900000000, 0.0012520700000000, -0.0121747300000000 ] - [ 0.0021734700000000, 0.0012514000000000, -0.0121522400000000 ] - [ 0.0020042200000000, 0.0011522300000000, -0.0121299800000000 ] - [ -0.0000047000000000, -0.0023839800000000, -0.0121378400000000 ] - [ -0.0004273100000000, -0.0036773900000000, -0.0136608200000000 ] - [ 0.0000223500000000, -0.0024000800000000, -0.0121785100000000 ] - [ -0.0000132400000000, -0.0024535400000000, -0.0122088800000000 ] - [ 0.0000298700000000, -0.0026211900000000, -0.0122172500000000 ] - [ -0.0000188900000000, -0.0025143600000000, -0.0121265400000000 ] - [ 0.0000526500000000, -0.0026353400000000, -0.0121964800000000 ] - [ 0.0000031400000000, -0.0023042700000000, -0.0121198200000000 ] - [ -0.0021344300000000, 0.0012309200000000, -0.0121680800000000 ] - [ -0.0019411900000000, 0.0011335500000000, -0.0121366900000000 ] - [ -0.0019673600000000, 0.0011182400000000, -0.0120576200000000 ] - [ -0.0022165200000000, 0.0012923800000000, -0.0122669300000000 ] - [ -0.0041608900000000, 0.0022528900000000, -0.0133277500000000 ] - [ -0.0021583300000000, 0.0010918400000000, -0.0120268600000000 ] - [ -0.0020244100000000, 0.0011699200000000, -0.0121331400000000 ] - [ -0.0021560600000000, 0.0012482800000000, -0.0121178800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000359900000000, -0.0000314400000000, -0.0000358300000000 ] - [ -0.0000361300000000, 0.0000208600000000, -0.0000536500000000 ] - [ -0.0000615700000000, 0.0000355500000000, -0.0001464900000000 ] - [ 0.0000452200000000, -0.0000154500000000, -0.0000358300000000 ] - [ 0.0000897700000000, 0.0002374200000000, 0.0001192800000000 ] - [ -0.0000775000000000, 0.0000447500000000, 0.0001401900000000 ] - [ -0.0001526200000000, 0.0000881200000000, 0.0008269000000000 ] - [ -0.0001607300000000, -0.0001964500000000, 0.0001192800000000 ] - [ -0.0000318300000000, 0.0000183800000000, 0.0002599200000000 ] - [ -0.0002927300000000, -0.0005770200000000, 0.0003258800000000 ] - [ 0.0003533500000000, 0.0005420300000000, 0.0003258800000000 ] - [ -0.0000648000000000, 0.0000374100000000, 0.0000584600000000 ] - [ 0.0000541400000000, -0.0000312600000000, -0.0002221300000000 ] - [ -0.0000197500000000, 0.0000043100000000, -0.0001388200000000 ] - [ -0.0000136100000000, 0.0000149500000000, -0.0001388200000000 ] - [ 0.0000187300000000, -0.0000108200000000, -0.0000624000000000 ] - [ 0.0002125900000000, -0.0001227400000000, -0.0002315300000000 ] - [ -0.0001102300000000, 0.0000032600000000, 0.0000135200000000 ] - [ -0.0000579400000000, 0.0000938300000000, 0.0000135200000000 ] - [ 0.0000299000000000, -0.0000172600000000, 0.0000576700000000 ] - [ 0.0001216700000000, -0.0000702500000000, -0.0003236600000000 ] - [ -0.0000823800000000, -0.0001186900000000, -0.0000474900000000 ] - [ 0.0000616000000000, 0.0001306900000000, -0.0000474900000000 ] - [ -0.0000352800000000, 0.0000203700000000, -0.0000503100000000 ] - [ 0.0001083800000000, -0.0000625700000000, -0.0563272700000000 ] - [ 0.0001762200000000, -0.0008670000000000, -0.0566439000000000 ] - [ 0.0008389500000000, 0.0002808900000000, -0.0566439000000000 ] - [ -0.0000734100000000, 0.0000423800000000, -0.0563958200000000 ] - [ -0.0017872000000000, 0.0010318400000000, -0.0578449500000000 ] - [ 0.0005106400000000, 0.0001706300000000, -0.0564010100000000 ] - [ 0.0001075500000000, -0.0005275500000000, -0.0564010100000000 ] - [ 0.0000092600000000, -0.0000053400000000, -0.0561347800000000 ] - [ 0.0135892100000000, -0.0078457400000000, 0.0715581300000000 ] - [ -0.0007814000000000, -0.0006230600000000, 0.0573371300000000 ] - [ 0.0001488800000000, 0.0009882400000000, 0.0573371300000000 ] - [ -0.0000177300000000, 0.0000102400000000, 0.0565585000000000 ] - [ 0.0000717800000000, -0.0000414400000000, 0.0558252800000000 ] - [ -0.0001102100000000, -0.0000282700000000, 0.0559039700000000 ] - [ -0.0000306200000000, 0.0001095900000000, 0.0559039700000000 ] - [ 0.0000758800000000, -0.0000438100000000, 0.0558475200000000 ] - [ -0.0000432100000000, 0.0000249500000000, 0.0001387500000000 ] - [ 0.0001571700000000, -0.0000038700000000, 0.0002288000000000 ] - [ 0.0000819400000000, -0.0001341800000000, 0.0002288000000000 ] - [ 0.0000226400000000, -0.0000130700000000, 0.0000319100000000 ] - [ 0.0038638900000000, -0.0022308200000000, 0.0036915000000000 ] - [ -0.0001247000000000, 0.0000521600000000, -0.0001720200000000 ] - [ -0.0001075200000000, 0.0000819100000000, -0.0001720200000000 ] - [ -0.0000348400000000, 0.0000201100000000, -0.0000586800000000 ] - [ -0.0000020200000000, 0.0000391600000000, 0.0000688400000000 ] - [ 0.0000147400000000, 0.0002344300000000, 0.0002194800000000 ] - [ -0.0000154500000000, 0.0000403000000000, 0.0001666300000000 ] - [ 0.0000218100000000, 0.0000751000000000, 0.0000940200000000 ] - [ 0.0000647900000000, -0.0005028900000000, -0.0003727300000000 ] - [ -0.0000170900000000, -0.0000832000000000, -0.0000990500000000 ] - [ 0.0011522500000000, 0.0003108600000000, 0.0014423000000000 ] - [ 0.0000175600000000, -0.0000249000000000, -0.0000841000000000 ] - [ -0.0000426200000000, -0.0000067700000000, 0.0001666300000000 ] - [ -0.0000349200000000, -0.0000178300000000, 0.0000688400000000 ] - [ -0.0000541400000000, -0.0000564400000000, 0.0000940200000000 ] - [ -0.0001956500000000, -0.0001299800000000, 0.0002194800000000 ] - [ 0.0003069100000000, -0.0011533100000000, 0.0014423000000000 ] - [ 0.0004679100000000, 0.0001953300000000, -0.0003727300000000 ] - [ 0.0000303500000000, -0.0000027600000000, -0.0000841000000000 ] - [ 0.0000635100000000, 0.0000564100000000, -0.0000990500000000 ] - [ -0.0168519000000000, 0.0097294500000000, -0.0094377600000000 ] - [ 0.0021038200000000, -0.0010869100000000, 0.0119926600000000 ] - [ 0.0019932000000000, -0.0012785100000000, 0.0119926600000000 ] - [ 0.0020175900000000, -0.0011648500000000, 0.0120853900000000 ] - [ 0.0021304800000000, -0.0012300300000000, 0.0122600900000000 ] - [ 0.0021891000000000, -0.0012502500000000, 0.0122718500000000 ] - [ 0.0021772900000000, -0.0012706900000000, 0.0122718500000000 ] - [ 0.0021845800000000, -0.0012612700000000, 0.0122230600000000 ] - [ -0.0009379300000000, 0.0022644500000000, 0.0104727500000000 ] - [ 0.0000545800000000, 0.0023702700000000, 0.0120799800000000 ] - [ 0.0000040500000000, 0.0014585600000000, 0.0114795800000000 ] - [ -0.0000171400000000, 0.0023142900000000, 0.0120801800000000 ] - [ -0.0000028300000000, 0.0025376100000000, 0.0122877600000000 ] - [ 0.0000311500000000, 0.0025402500000000, 0.0122942700000000 ] - [ 0.0000061900000000, 0.0024423100000000, 0.0122307300000000 ] - [ 0.0000067200000000, 0.0025932200000000, 0.0122941800000000 ] - [ -0.0024300400000000, -0.0003199500000000, 0.0104727500000000 ] - [ -0.0012611200000000, -0.0007327800000000, 0.0114795800000000 ] - [ -0.0020254200000000, -0.0012324000000000, 0.0120799800000000 ] - [ -0.0020128100000000, -0.0011423000000000, 0.0120801800000000 ] - [ -0.0021990600000000, -0.0012663500000000, 0.0122877600000000 ] - [ -0.0021120000000000, -0.0012265200000000, 0.0122307300000000 ] - [ -0.0021843500000000, -0.0012971000000000, 0.0122942700000000 ] - [ -0.0022424400000000, -0.0013024300000000, 0.0122941800000000 ] - [ 0.0020121800000000, 0.0012377400000000, -0.0121451900000000 ] - [ 0.0021028200000000, 0.0012327200000000, -0.0121450200000000 ] - [ 0.0015649000000000, -0.0001928400000000, -0.0105031400000000 ] - [ 0.0020628600000000, 0.0011738200000000, -0.0121391200000000 ] - [ 0.0020800900000000, 0.0011784100000000, -0.0121030100000000 ] - [ 0.0020226700000000, 0.0011879000000000, -0.0121032100000000 ] - [ 0.0021033600000000, 0.0012458100000000, -0.0121325100000000 ] - [ 0.0021257100000000, 0.0012406600000000, -0.0121731400000000 ] - [ -0.0000658200000000, -0.0023614700000000, -0.0121451900000000 ] - [ 0.0009494600000000, -0.0012588200000000, -0.0105031400000000 ] - [ -0.0000161600000000, -0.0024374600000000, -0.0121450200000000 ] - [ 0.0000148700000000, -0.0023734000000000, -0.0121391200000000 ] - [ 0.0000195100000000, -0.0023906100000000, -0.0121030100000000 ] - [ -0.0000272300000000, -0.0024444700000000, -0.0121325100000000 ] - [ -0.0000174100000000, -0.0023456300000000, -0.0121032100000000 ] - [ -0.0000115900000000, -0.0024612500000000, -0.0121731400000000 ] - [ -0.0020865700000000, 0.0012046800000000, -0.0121848300000000 ] - [ -0.0021165400000000, 0.0013128000000000, -0.0121980700000000 ] - [ -0.0021951900000000, 0.0011765800000000, -0.0121980700000000 ] - [ -0.0019876800000000, 0.0011475900000000, -0.0121225200000000 ] - [ -0.0009230700000000, 0.0005329300000000, -0.0111595900000000 ] - [ -0.0022287400000000, 0.0011642500000000, -0.0120931700000000 ] - [ -0.0021226400000000, 0.0013480200000000, -0.0120931700000000 ] - [ -0.0021368200000000, 0.0012337000000000, -0.0121533700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000362600000000, 0.0000318000000000, 0.0000360800000000 ] - [ 0.0000362300000000, -0.0000209100000000, 0.0000539700000000 ] - [ 0.0000618800000000, -0.0000357300000000, 0.0001473800000000 ] - [ -0.0000456700000000, 0.0000155000000000, 0.0000360800000000 ] - [ -0.0000898600000000, -0.0002378900000000, -0.0001178500000000 ] - [ 0.0000770900000000, -0.0000445100000000, -0.0001396800000000 ] - [ 0.0001305100000000, -0.0000753500000000, -0.0007890200000000 ] - [ 0.0001610900000000, 0.0001967700000000, -0.0001178500000000 ] - [ 0.0000329300000000, -0.0000190100000000, -0.0002682300000000 ] - [ 0.0002914300000000, 0.0005756500000000, -0.0003376700000000 ] - [ -0.0003528100000000, -0.0005402100000000, -0.0003376700000000 ] - [ 0.0000640800000000, -0.0000370000000000, -0.0000666200000000 ] - [ -0.0000550000000000, 0.0000317600000000, 0.0002148700000000 ] - [ 0.0000196200000000, -0.0000044100000000, 0.0001321200000000 ] - [ 0.0000136300000000, -0.0000147900000000, 0.0001321200000000 ] - [ -0.0000191100000000, 0.0000110300000000, 0.0000551900000000 ] - [ -0.0001946600000000, 0.0001123900000000, 0.0002103100000000 ] - [ 0.0001105600000000, -0.0000037400000000, -0.0000066300000000 ] - [ 0.0000585200000000, -0.0000938800000000, -0.0000066300000000 ] - [ -0.0000300300000000, 0.0000173400000000, -0.0000504800000000 ] - [ -0.0001213600000000, 0.0000700700000000, 0.0003328300000000 ] - [ 0.0000819500000000, 0.0001184900000000, 0.0000562300000000 ] - [ -0.0000616400000000, -0.0001302200000000, 0.0000562300000000 ] - [ 0.0000354300000000, -0.0000204500000000, 0.0000591100000000 ] - [ -0.0001104700000000, 0.0000637800000000, -0.0561387300000000 ] - [ -0.0001814500000000, 0.0008748400000000, -0.0558226500000000 ] - [ -0.0008483600000000, -0.0002802800000000, -0.0558226500000000 ] - [ 0.0000725300000000, -0.0000418800000000, -0.0560702000000000 ] - [ 0.0017825800000000, -0.0010291700000000, -0.0546196400000000 ] - [ -0.0005085600000000, -0.0001730400000000, -0.0560593400000000 ] - [ -0.0001044300000000, 0.0005269400000000, -0.0560593400000000 ] - [ -0.0000106200000000, 0.0000061300000000, -0.0563283800000000 ] - [ -0.0132012500000000, 0.0076217400000000, 0.0410859400000000 ] - [ 0.0007823500000000, 0.0006223000000000, 0.0551305400000000 ] - [ -0.0001477500000000, -0.0009886800000000, 0.0551305400000000 ] - [ 0.0000191000000000, -0.0000110300000000, 0.0559077100000000 ] - [ -0.0000706800000000, 0.0000408000000000, 0.0566417700000000 ] - [ 0.0001117500000000, 0.0000270600000000, 0.0565624700000000 ] - [ 0.0000324400000000, -0.0001103100000000, 0.0565624700000000 ] - [ -0.0000758700000000, 0.0000438000000000, 0.0566202500000000 ] - [ 0.0000439500000000, -0.0000253700000000, -0.0001392800000000 ] - [ -0.0001584600000000, 0.0000038200000000, -0.0002304300000000 ] - [ -0.0000825400000000, 0.0001353200000000, -0.0002304300000000 ] - [ -0.0000225200000000, 0.0000130000000000, -0.0000311700000000 ] - [ -0.0038573100000000, 0.0022270200000000, -0.0036871900000000 ] - [ 0.0001251400000000, -0.0000511800000000, 0.0001705600000000 ] - [ 0.0001068900000000, -0.0000827800000000, 0.0001705600000000 ] - [ 0.0000344400000000, -0.0000198900000000, 0.0000584000000000 ] - [ 0.0000020300000000, -0.0000392000000000, -0.0000683200000000 ] - [ -0.0000149100000000, -0.0002364800000000, -0.0002207600000000 ] - [ 0.0000153400000000, -0.0000399500000000, -0.0001667300000000 ] - [ -0.0000219300000000, -0.0000749000000000, -0.0000934600000000 ] - [ -0.0000658300000000, 0.0005044700000000, 0.0003719900000000 ] - [ 0.0000171400000000, 0.0000835400000000, 0.0000987300000000 ] - [ -0.0011254800000000, -0.0003003600000000, -0.0014096200000000 ] - [ -0.0000173800000000, 0.0000245300000000, 0.0000837900000000 ] - [ 0.0000422700000000, 0.0000066900000000, -0.0001667300000000 ] - [ 0.0000349600000000, 0.0000178400000000, -0.0000683200000000 ] - [ 0.0000539000000000, 0.0000564400000000, -0.0000934600000000 ] - [ 0.0001973400000000, 0.0001311500000000, -0.0002207600000000 ] - [ -0.0003026200000000, 0.0011248700000000, -0.0014096200000000 ] - [ -0.0004698000000000, -0.0001952300000000, 0.0003719900000000 ] - [ -0.0000299400000000, 0.0000027900000000, 0.0000837900000000 ] - [ -0.0000637800000000, -0.0000566100000000, 0.0000987300000000 ] - [ 0.0206447600000000, -0.0119192600000000, 0.0335623300000000 ] - [ 0.0020660400000000, -0.0013203200000000, 0.0123442900000000 ] - [ 0.0021764500000000, -0.0011290900000000, 0.0123442900000000 ] - [ 0.0021531200000000, -0.0012431000000000, 0.0122526300000000 ] - [ 0.0020402100000000, -0.0011779200000000, 0.0120775100000000 ] - [ 0.0019815200000000, -0.0011577300000000, 0.0120659000000000 ] - [ 0.0019933800000000, -0.0011371900000000, 0.0120659000000000 ] - [ 0.0019857100000000, -0.0011464500000000, 0.0121145800000000 ] - [ 0.0009271500000000, 0.0025630200000000, 0.0138589800000000 ] - [ -0.0000529400000000, 0.0024497700000000, 0.0122579200000000 ] - [ 0.0000027400000000, 0.0033529700000000, 0.0128618700000000 ] - [ 0.0000181500000000, 0.0025052400000000, 0.0122580600000000 ] - [ 0.0000039400000000, 0.0022817200000000, 0.0120500600000000 ] - [ -0.0000302000000000, 0.0022794900000000, 0.0120433700000000 ] - [ -0.0000049000000000, 0.0023772000000000, 0.0121071900000000 ] - [ -0.0000054100000000, 0.0022252200000000, 0.0120432000000000 ] - [ -0.0017560600000000, -0.0020844500000000, 0.0138589800000000 ] - [ -0.0029023900000000, -0.0016788600000000, 0.0128618700000000 ] - [ -0.0021480400000000, -0.0011790400000000, 0.0122579200000000 ] - [ -0.0021605200000000, -0.0012683400000000, 0.0122580600000000 ] - [ -0.0019740600000000, -0.0011442700000000, 0.0120500600000000 ] - [ -0.0020611600000000, -0.0011843600000000, 0.0121071900000000 ] - [ -0.0019891900000000, -0.0011135900000000, 0.0120433700000000 ] - [ -0.0019298000000000, -0.0011079200000000, 0.0120432000000000 ] - [ 0.0021612500000000, 0.0011727900000000, -0.0121920900000000 ] - [ 0.0020701800000000, 0.0011782900000000, -0.0121919400000000 ] - [ 0.0026137600000000, 0.0026319900000000, -0.0138641000000000 ] - [ 0.0021101400000000, 0.0012371900000000, -0.0121981500000000 ] - [ 0.0020916300000000, 0.0012323400000000, -0.0122349100000000 ] - [ 0.0021524000000000, 0.0012239900000000, -0.0122353300000000 ] - [ 0.0020699800000000, 0.0011650700000000, -0.0122057600000000 ] - [ 0.0020479600000000, 0.0011707400000000, -0.0121650500000000 ] - [ 0.0000649600000000, -0.0024580900000000, -0.0121920900000000 ] - [ -0.0009724900000000, -0.0035795800000000, -0.0138641000000000 ] - [ 0.0000146600000000, -0.0023819700000000, -0.0121919400000000 ] - [ -0.0000163700000000, -0.0024460300000000, -0.0121981500000000 ] - [ -0.0000214200000000, -0.0024275800000000, -0.0122349100000000 ] - [ 0.0000260100000000, -0.0023751900000000, -0.0122057600000000 ] - [ 0.0000162000000000, -0.0024760300000000, -0.0122353300000000 ] - [ 0.0000100900000000, -0.0023589500000000, -0.0121650500000000 ] - [ -0.0020841600000000, 0.0012032900000000, -0.0121522200000000 ] - [ -0.0020535400000000, 0.0010947700000000, -0.0121376700000000 ] - [ -0.0019748700000000, 0.0012310300000000, -0.0121376700000000 ] - [ -0.0021831200000000, 0.0012604200000000, -0.0122142800000000 ] - [ -0.0032447800000000, 0.0018733700000000, -0.0131752700000000 ] - [ -0.0019439900000000, 0.0012440500000000, -0.0122448300000000 ] - [ -0.0020493700000000, 0.0010615200000000, -0.0122448300000000 ] - [ -0.0020343700000000, 0.0011745400000000, -0.0121844900000000 ]